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 22:43:20
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 0.324 0.262- 4 1.42 57 1.42 63 1.42
2 0.101 0.330 0.722- 3 1.42 6 1.42 12 1.42
3 0.017 0.329 0.722- 2 1.42 163 1.42 165 1.42
4 0.142 0.324 0.262- 1 1.42 8 1.42 10 1.42
5 0.017 0.365 0.268- 10 1.42 157 1.42 169 1.42
6 0.142 0.289 0.716- 9 1.42 14 1.42 2 1.42
7 0.226 0.371 0.714- 12 1.42 67 1.42 55 1.43
8 0.101 0.283 0.269- 11 1.42 4 1.42 16 1.42
9 0.226 0.289 0.716- 6 1.42 69 1.42 55 1.42
10 0.101 0.365 0.268- 5 1.42 18 1.42 4 1.42
11 0.017 0.283 0.269- 8 1.42 157 1.42 175 1.42
12 0.142 0.370 0.714- 7 1.42 20 1.42 2 1.42
13 0.226 0.404 0.287- 18 1.42 73 1.42 57 1.42
14 0.101 0.250 0.698- 17 1.42 6 1.42 22 1.42
15 0.017 0.409 0.694- 20 1.42 179 1.42 163 1.42
16 0.142 0.245 0.289- 19 1.42 24 1.42 8 1.42
17 0.017 0.250 0.698- 14 1.42 165 1.42 181 1.42
18 0.142 0.404 0.287- 13 1.42 10 1.42 26 1.42
19 0.226 0.245 0.289- 16 1.42 79 1.42 63 1.42
20 0.101 0.409 0.694- 15 1.42 12 1.42 28 1.42
21 0.017 0.439 0.317- 26 1.42 169 1.42 185 1.42
22 0.142 0.215 0.667- 25 1.42 30 1.42 14 1.42
23 0.226 0.443 0.663- 28 1.42 83 1.43 67 1.43
24 0.101 0.211 0.321- 27 1.42 16 1.42 32 1.42
25 0.226 0.215 0.667- 22 1.42 85 1.42 69 1.42
26 0.101 0.439 0.317- 21 1.42 34 1.42 18 1.42
27 0.017 0.211 0.321- 24 1.42 191 1.42 175 1.42
28 0.142 0.443 0.663- 23 1.42 36 1.42 20 1.42
29 0.225 0.467 0.358- 34 1.42 89 1.42 73 1.42
30 0.101 0.186 0.627- 33 1.42 38 1.42 22 1.42
31 0.017 0.470 0.621- 36 1.42 195 1.42 179 1.42
32 0.142 0.183 0.363- 35 1.42 24 1.42 40 1.42
33 0.017 0.186 0.627- 30 1.42 197 1.42 181 1.42
34 0.142 0.467 0.358- 29 1.42 26 1.42 42 1.42
35 0.226 0.183 0.363- 32 1.42 79 1.42 95 1.42
36 0.101 0.471 0.621- 31 1.42 28 1.42 44 1.42
37 0.017 0.488 0.406- 42 1.42 185 1.42 201 1.42
38 0.142 0.166 0.578- 41 1.42 30 1.42 46 1.42
39 0.226 0.491 0.572- 44 1.42 83 1.42 99 1.44
40 0.101 0.164 0.413- 43 1.42 48 1.42 32 1.42
41 0.226 0.166 0.578- 38 1.42 85 1.42 101 1.42
42 0.100 0.488 0.406- 37 1.42 34 1.42 50 1.43
43 0.017 0.164 0.413- 40 1.42 207 1.42 191 1.42
44 0.142 0.490 0.571- 39 1.42 36 1.42 52 1.43
45 0.225 0.500 0.460- 50 1.42 89 1.43 99 1.45
46 0.101 0.155 0.524- 49 1.42 48 1.42 38 1.42
47 0.017 0.500 0.517- 52 1.42 195 1.42 201 1.43
48 0.142 0.154 0.467- 51 1.42 46 1.42 40 1.42
49 0.017 0.155 0.524- 46 1.42 207 1.42 197 1.42
50 0.142 0.500 0.460- 45 1.42 42 1.43 52 1.43
51 0.226 0.154 0.467- 48 1.42 95 1.42 101 1.42
52 0.100 0.500 0.517- 47 1.42 44 1.43 50 1.43
53 0.476 0.324 0.263- 56 1.42 115 1.42 109 1.42
54 0.351 0.330 0.722- 55 1.42 64 1.42 58 1.42
55 0.267 0.330 0.722- 54 1.42 9 1.42 7 1.43
56 0.392 0.324 0.262- 53 1.42 62 1.42 60 1.42
57 0.267 0.365 0.268- 62 1.42 1 1.42 13 1.42
58 0.392 0.288 0.716- 61 1.42 66 1.42 54 1.42
59 0.476 0.370 0.715- 64 1.42 119 1.42 107 1.42
60 0.351 0.283 0.269- 63 1.42 56 1.42 68 1.42
61 0.476 0.288 0.717- 58 1.42 107 1.42 121 1.42
62 0.351 0.365 0.268- 57 1.42 56 1.42 70 1.42
63 0.267 0.283 0.269- 60 1.42 1 1.42 19 1.42
64 0.392 0.370 0.715- 59 1.42 54 1.42 72 1.43
65 0.476 0.404 0.287- 70 1.42 125 1.42 109 1.42
66 0.351 0.250 0.698- 69 1.42 58 1.42 74 1.42
67 0.267 0.409 0.694- 72 1.42 7 1.42 23 1.43
68 0.392 0.245 0.289- 71 1.42 76 1.42 60 1.42
69 0.267 0.250 0.698- 66 1.42 9 1.42 25 1.42
70 0.392 0.404 0.287- 65 1.42 78 1.42 62 1.42
71 0.476 0.245 0.289- 68 1.42 131 1.42 115 1.42
72 0.351 0.409 0.695- 80 1.42 67 1.42 64 1.43
73 0.267 0.439 0.317- 13 1.42 78 1.42 29 1.42
74 0.392 0.215 0.667- 77 1.42 82 1.42 66 1.42
75 0.476 0.443 0.664- 80 1.42 119 1.42 135 1.43
76 0.351 0.211 0.321- 79 1.42 68 1.42 84 1.42
77 0.476 0.215 0.668- 74 1.42 137 1.42 121 1.42
78 0.351 0.439 0.317- 86 1.42 73 1.42 70 1.42
79 0.267 0.211 0.321- 76 1.42 35 1.42 19 1.42
80 0.393 0.443 0.664- 75 1.42 72 1.42 88 1.44
81 0.475 0.468 0.356- 86 1.42 125 1.42 141 1.43
82 0.351 0.186 0.627- 85 1.42 90 1.42 74 1.42
83 0.267 0.472 0.622- 39 1.42 23 1.43 88 1.43
84 0.392 0.183 0.363- 87 1.42 76 1.42 92 1.42
85 0.267 0.186 0.627- 82 1.42 25 1.42 41 1.42
86 0.392 0.468 0.356- 81 1.42 78 1.42 94 1.43
87 0.476 0.183 0.363- 84 1.42 131 1.42 147 1.42
88 0.351 0.473 0.624- 83 1.43 96 1.43 80 1.44
89 0.267 0.488 0.406- 29 1.42 94 1.42 45 1.43
90 0.392 0.166 0.578- 93 1.42 82 1.42 98 1.42
91 0.476 0.490 0.572- 96 1.43 135 1.43 151 1.43
92 0.351 0.164 0.413- 95 1.42 100 1.42 84 1.42
93 0.476 0.166 0.578- 90 1.42 137 1.42 153 1.42
94 0.350 0.489 0.405- 89 1.42 102 1.43 86 1.43
95 0.267 0.164 0.413- 92 1.42 51 1.42 35 1.42
96 0.392 0.490 0.572- 104 1.42 91 1.43 88 1.43
97 0.476 0.499 0.460- 102 1.43 141 1.43 151 1.44
98 0.351 0.155 0.524- 101 1.42 100 1.42 90 1.42
99 0.267 0.503 0.517- 104 1.43 39 1.44 45 1.45
100 0.392 0.154 0.467- 103 1.42 98 1.42 92 1.42
101 0.267 0.155 0.524- 98 1.42 51 1.42 41 1.42
102 0.392 0.499 0.460- 97 1.43 94 1.43 104 1.43
103 0.476 0.154 0.467- 100 1.42 147 1.42 153 1.42
104 0.351 0.500 0.517- 96 1.42 99 1.43 102 1.43
105 0.726 0.324 0.263- 108 1.42 161 1.42 167 1.42
106 0.601 0.329 0.722- 107 1.42 110 1.42 116 1.43
107 0.517 0.329 0.722- 106 1.42 61 1.42 59 1.42
108 0.642 0.324 0.263- 105 1.42 112 1.42 114 1.42
109 0.517 0.365 0.268- 114 1.42 53 1.42 65 1.42
110 0.642 0.288 0.717- 113 1.42 106 1.42 118 1.42
111 0.726 0.370 0.715- 116 1.42 159 1.42 171 1.42
112 0.601 0.283 0.270- 115 1.42 108 1.42 120 1.42
113 0.726 0.288 0.717- 110 1.42 173 1.42 159 1.42
114 0.601 0.365 0.269- 109 1.42 108 1.42 122 1.43
115 0.517 0.283 0.270- 112 1.42 53 1.42 71 1.42
116 0.642 0.370 0.715- 111 1.42 124 1.42 106 1.43
117 0.726 0.404 0.287- 122 1.42 177 1.42 161 1.43
118 0.601 0.249 0.698- 121 1.42 110 1.42 126 1.42
119 0.517 0.409 0.695- 75 1.42 59 1.42 124 1.42
120 0.642 0.245 0.290- 123 1.42 128 1.42 112 1.42
121 0.517 0.249 0.698- 118 1.42 61 1.42 77 1.42
122 0.642 0.404 0.287- 117 1.42 130 1.42 114 1.43
123 0.726 0.245 0.289- 120 1.42 183 1.42 167 1.42
124 0.601 0.409 0.695- 116 1.42 119 1.42 132 1.42
125 0.517 0.439 0.316- 81 1.42 65 1.42 130 1.42
126 0.642 0.215 0.668- 129 1.42 134 1.42 118 1.42
127 0.726 0.443 0.663- 132 1.42 171 1.42 187 1.43
128 0.601 0.211 0.321- 131 1.42 120 1.42 136 1.42
129 0.726 0.215 0.668- 126 1.42 189 1.42 173 1.42
130 0.601 0.439 0.317- 138 1.42 125 1.42 122 1.42
131 0.517 0.211 0.321- 128 1.42 87 1.42 71 1.42
132 0.643 0.443 0.663- 127 1.42 140 1.42 124 1.42
133 0.726 0.468 0.357- 138 1.42 177 1.42 193 1.43
134 0.601 0.186 0.627- 137 1.42 142 1.42 126 1.42
135 0.518 0.470 0.622- 140 1.42 75 1.43 91 1.43
136 0.642 0.183 0.363- 139 1.42 128 1.42 144 1.42
137 0.517 0.186 0.627- 134 1.42 77 1.42 93 1.42
138 0.642 0.468 0.357- 133 1.42 130 1.42 146 1.43
139 0.726 0.183 0.363- 136 1.42 183 1.42 199 1.42
140 0.601 0.470 0.621- 132 1.42 135 1.42 148 1.42
141 0.517 0.490 0.404- 97 1.43 81 1.43 146 1.43
142 0.642 0.166 0.578- 145 1.42 134 1.42 150 1.42
143 0.726 0.490 0.571- 148 1.42 187 1.42 203 1.43
144 0.601 0.164 0.413- 147 1.42 152 1.42 136 1.42
145 0.726 0.166 0.578- 142 1.42 189 1.42 205 1.42
146 0.601 0.490 0.405- 138 1.43 141 1.43 154 1.44
147 0.517 0.164 0.413- 144 1.42 103 1.42 87 1.42
148 0.643 0.490 0.571- 143 1.42 140 1.42 156 1.43
149 0.726 0.500 0.460- 193 1.42 154 1.42 203 1.43
150 0.601 0.155 0.524- 153 1.42 152 1.42 142 1.42
151 0.517 0.500 0.516- 156 1.42 91 1.43 97 1.44
152 0.642 0.154 0.467- 155 1.42 150 1.42 144 1.42
153 0.517 0.155 0.524- 150 1.42 103 1.42 93 1.42
154 0.642 0.501 0.460- 149 1.42 156 1.44 146 1.44
155 0.726 0.154 0.467- 152 1.42 199 1.42 205 1.42
156 0.601 0.500 0.517- 151 1.42 148 1.43 154 1.44
157 0.976 0.324 0.262- 160 1.42 5 1.42 11 1.42
158 0.851 0.329 0.722- 159 1.42 162 1.42 168 1.42
159 0.767 0.329 0.722- 158 1.42 111 1.42 113 1.42
160 0.892 0.324 0.262- 157 1.42 164 1.42 166 1.42
161 0.767 0.365 0.268- 166 1.42 105 1.42 117 1.43
162 0.892 0.288 0.717- 165 1.42 158 1.42 170 1.42
163 0.976 0.370 0.715- 168 1.42 3 1.42 15 1.42
164 0.851 0.283 0.270- 167 1.42 160 1.42 172 1.42
165 0.976 0.288 0.716- 162 1.42 17 1.42 3 1.42
166 0.851 0.365 0.268- 161 1.42 174 1.42 160 1.42
167 0.767 0.283 0.270- 164 1.42 105 1.42 123 1.42
168 0.892 0.370 0.715- 163 1.42 176 1.42 158 1.42
169 0.976 0.404 0.287- 174 1.42 21 1.42 5 1.42
170 0.851 0.249 0.698- 173 1.42 162 1.42 178 1.42
171 0.767 0.409 0.695- 176 1.42 127 1.42 111 1.42
172 0.892 0.245 0.289- 175 1.42 180 1.42 164 1.42
173 0.767 0.249 0.698- 170 1.42 113 1.42 129 1.42
174 0.892 0.404 0.287- 169 1.42 182 1.42 166 1.42
175 0.976 0.245 0.289- 172 1.42 11 1.42 27 1.42
176 0.851 0.409 0.695- 171 1.42 168 1.42 184 1.42
177 0.767 0.439 0.317- 182 1.42 117 1.42 133 1.42
178 0.892 0.215 0.668- 181 1.42 170 1.42 186 1.42
179 0.976 0.443 0.663- 184 1.42 15 1.42 31 1.42
180 0.851 0.211 0.321- 183 1.42 172 1.42 188 1.42
181 0.976 0.215 0.667- 178 1.42 33 1.42 17 1.42
182 0.851 0.439 0.317- 177 1.42 190 1.42 174 1.42
183 0.767 0.211 0.321- 180 1.42 139 1.42 123 1.42
184 0.892 0.443 0.663- 179 1.42 192 1.42 176 1.42
185 0.976 0.467 0.358- 190 1.42 21 1.42 37 1.42
186 0.851 0.186 0.627- 189 1.42 194 1.42 178 1.42
187 0.767 0.470 0.621- 192 1.42 143 1.42 127 1.43
188 0.892 0.183 0.363- 191 1.42 180 1.42 196 1.42
189 0.767 0.186 0.627- 186 1.42 129 1.42 145 1.42
190 0.892 0.467 0.357- 185 1.42 182 1.42 198 1.42
191 0.976 0.183 0.363- 188 1.42 27 1.42 43 1.42
192 0.851 0.470 0.621- 187 1.42 184 1.42 200 1.42
193 0.767 0.488 0.406- 198 1.42 149 1.42 133 1.43
194 0.892 0.166 0.578- 197 1.42 186 1.42 202 1.42
195 0.976 0.490 0.571- 200 1.42 31 1.42 47 1.42
196 0.851 0.164 0.413- 199 1.42 204 1.42 188 1.42
197 0.976 0.166 0.578- 194 1.42 33 1.42 49 1.42
198 0.851 0.488 0.406- 193 1.42 190 1.42 206 1.42
199 0.767 0.164 0.413- 196 1.42 155 1.42 139 1.42
200 0.892 0.490 0.571- 195 1.42 192 1.42 208 1.42
201 0.976 0.499 0.460- 206 1.42 37 1.42 47 1.43
202 0.851 0.155 0.524- 205 1.42 204 1.42 194 1.42
203 0.767 0.500 0.517- 208 1.42 149 1.43 143 1.43
204 0.892 0.154 0.467- 207 1.42 202 1.42 196 1.42
205 0.767 0.155 0.524- 202 1.42 155 1.42 145 1.42
206 0.892 0.499 0.460- 201 1.42 208 1.42 198 1.42
207 0.976 0.154 0.467- 204 1.42 43 1.42 49 1.42
208 0.851 0.499 0.517- 203 1.42 206 1.42 200 1.42
209 0.461 0.749 0.412- 216 1.87 210 2.36 214 2.66 211 2.70 215 3.00
210 0.586 0.783 0.416- 209 2.36 211 2.52
211 0.497 0.809 0.499- 213 2.08 214 2.34 210 2.52 209 2.70 212 2.86 216 2.92
212 0.432 0.773 0.609- 214 2.20 213 2.29 211 2.86
213 0.526 0.750 0.542- 211 2.08 212 2.29 214 2.47
214 0.386 0.764 0.517- 217 2.18 212 2.20 211 2.34 213 2.47 209 2.66
215 0.288 0.767 0.400- 217 2.25 216 2.37 209 3.00
216 0.412 0.801 0.384- 209 1.87 215 2.37 217 2.45 211 2.92
217 0.324 0.817 0.470- 214 2.18 215 2.25 216 2.45
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)
0.225793530 0.324090500 0.262165960
0.100970230 0.329530040 0.721793970
0.017468950 0.329476640 0.721997850
0.142211660 0.324072260 0.262121880
0.017142260 0.365095580 0.267990470
0.142408630 0.288523200 0.716084400
0.225926810 0.370530370 0.714156710
0.100766440 0.283211440 0.269301540
0.225941770 0.288567500 0.715995810
0.100686000 0.365065400 0.268003160
0.017205920 0.283226950 0.269335740
0.142370790 0.370425060 0.714269890
0.225645010 0.403950340 0.286749120
0.100957950 0.249574040 0.697749650
0.017360160 0.408836480 0.694481090
0.142279780 0.244641310 0.289233370
0.017423110 0.249537380 0.697843650
0.142094720 0.403922680 0.286739030
0.225812300 0.244646030 0.289255590
0.100884050 0.408905470 0.694346830
0.017075190 0.438654810 0.317015210
0.142405970 0.214855470 0.667384230
0.225780310 0.443448000 0.663041580
0.100829360 0.210615420 0.320973240
0.225904220 0.214857290 0.667368240
0.100573970 0.438541360 0.317188690
0.017266740 0.210621510 0.320984710
0.142278480 0.443069170 0.662713920
0.225359520 0.467017160 0.357744270
0.100925220 0.186432480 0.626674040
0.017213860 0.470418380 0.620909660
0.142309180 0.183136730 0.362902780
0.017376350 0.186438840 0.626700120
0.141896070 0.466993550 0.357832670
0.225832930 0.183127180 0.362902580
0.100708150 0.470575270 0.620896360
0.017065410 0.487826160 0.406294990
0.142378280 0.166050380 0.577817050
0.225645900 0.491024380 0.572155250
0.100844480 0.163953140 0.412694140
0.225898250 0.166038720 0.577815750
0.100426740 0.487889330 0.406301520
0.017329020 0.163960010 0.412706310
0.142223270 0.490278520 0.571493540
0.225492960 0.500266020 0.460236500
0.100879340 0.155098820 0.523588520
0.017169630 0.499722080 0.516754410
0.142334820 0.154379580 0.467379230
0.017369830 0.155117350 0.523605820
0.141712200 0.499960180 0.460314300
0.225874440 0.154362520 0.467380240
0.100455020 0.500138740 0.516845020
0.475830860 0.324220090 0.262568590
0.350842290 0.329511120 0.721817650
0.267370720 0.329584230 0.721597250
0.392272090 0.324149690 0.262397590
0.267245990 0.365078870 0.268066430
0.392311630 0.288467950 0.716311440
0.475816310 0.370200560 0.715038240
0.350834710 0.283261700 0.269483970
0.475871180 0.288351450 0.716570940
0.350778070 0.365128840 0.268118340
0.267295300 0.283221580 0.269383300
0.392296910 0.370410640 0.714648960
0.475740630 0.404262580 0.286608270
0.350881170 0.249556460 0.697764980
0.267258600 0.409147380 0.694482540
0.392313440 0.244683840 0.289388130
0.267374130 0.249599100 0.697674060
0.392189110 0.404130750 0.286557170
0.475819340 0.244716730 0.289459360
0.350922500 0.409079930 0.694755960
0.266979040 0.438605590 0.317111640
0.392376080 0.214819720 0.667449290
0.475780400 0.442606150 0.663607270
0.350850300 0.210617450 0.321026860
0.475882580 0.214784860 0.667515580
0.350606050 0.438840160 0.316718150
0.267294260 0.210608730 0.320997740
0.392522800 0.443381170 0.663931950
0.475393030 0.468174020 0.356144880
0.350913420 0.186420280 0.626685050
0.266979670 0.471803370 0.621908350
0.392323110 0.183115240 0.362934730
0.267365960 0.186424090 0.626674410
0.392060860 0.467857500 0.356403230
0.475834920 0.183116070 0.362949940
0.351229720 0.472929400 0.623500890
0.266572020 0.488168790 0.405961680
0.392391150 0.166043630 0.577833310
0.476204130 0.489517870 0.571637630
0.350845460 0.163917270 0.412706110
0.475901640 0.166052290 0.577848020
0.350361120 0.489072290 0.405002920
0.267330560 0.163928630 0.412697320
0.392151240 0.490070050 0.571541800
0.475802980 0.499311590 0.459700470
0.350886780 0.155072400 0.523604420
0.267128570 0.502936840 0.517451950
0.392347470 0.154354300 0.467398140
0.267376380 0.155071540 0.523596850
0.391719770 0.499480770 0.459833240
0.475881840 0.154354870 0.467414060
0.351056790 0.500053140 0.516802850
0.725731120 0.324220250 0.262638320
0.600873650 0.329329960 0.722480690
0.517337720 0.329323900 0.722466310
0.642193610 0.324265110 0.262756590
0.517243310 0.365235790 0.268403310
0.642364600 0.288345240 0.716680720
0.725987580 0.370239380 0.714981630
0.600779240 0.283362710 0.269794000
0.725950840 0.288358830 0.716641850
0.600748750 0.365267240 0.268577020
0.517279050 0.283340930 0.269743840
0.642422360 0.370219010 0.714996920
0.725704850 0.404202440 0.286878930
0.600892770 0.249431370 0.698082220
0.517369080 0.408580650 0.694918040
0.642264640 0.244741500 0.289515150
0.517348570 0.249438400 0.698042970
0.642197360 0.404288550 0.286988450
0.725766290 0.244726850 0.289474360
0.601034290 0.408637400 0.694817390
0.517099100 0.439239010 0.316481720
0.642383770 0.214788270 0.667571660
0.726057330 0.442672410 0.662932510
0.600834240 0.210647900 0.321108760
0.725909280 0.214802000 0.667557630
0.600859190 0.439314740 0.316781450
0.517292790 0.210642880 0.321101760
0.642662880 0.442641810 0.663101340
0.725786580 0.467931240 0.357014140
0.600918830 0.186420600 0.626754220
0.517598940 0.470182520 0.621686330
0.642314530 0.183121380 0.362964970
0.517363720 0.186413520 0.626741540
0.642428850 0.468382470 0.356514410
0.725827890 0.183128170 0.362955980
0.601353710 0.470178630 0.621196710
0.516836510 0.489808950 0.404459500
0.642384610 0.166077190 0.577869250
0.725969610 0.489609270 0.571263260
0.600853100 0.163922470 0.412737360
0.725904830 0.166087970 0.577862640
0.601099340 0.490430380 0.404544110
0.517339000 0.163917420 0.412732510
0.642625940 0.489615580 0.571451570
0.726108370 0.499783820 0.460134430
0.600893580 0.155105520 0.523638260
0.517407640 0.499770020 0.516480020
0.642351000 0.154380030 0.467426240
0.517381040 0.155091420 0.523630580
0.642315540 0.500807540 0.459898620
0.725886300 0.154386450 0.467423850
0.601093980 0.500432320 0.516890910
0.975700500 0.324108670 0.262173560
0.850986060 0.329403820 0.722305350
0.767453460 0.329380800 0.722389370
0.892140660 0.324151660 0.262294160
0.767161090 0.365210880 0.268365560
0.892447940 0.288406670 0.716516460
0.975974980 0.370323020 0.714658890
0.850718280 0.283281730 0.269521510
0.975992740 0.288438260 0.716397280
0.850662280 0.365159930 0.268178120
0.767198170 0.283325700 0.269652280
0.892451350 0.370288380 0.714821780
0.975647580 0.404026830 0.286580150
0.850957430 0.249488390 0.697983520
0.767481790 0.408710620 0.694786670
0.892239860 0.244685410 0.289331550
0.767399010 0.249479140 0.698027890
0.892131340 0.404095790 0.286638750
0.975758460 0.244668150 0.289272650
0.850995930 0.408744630 0.694712900
0.767212930 0.438978050 0.316956550
0.892416560 0.214826070 0.667512510
0.975833270 0.442820240 0.662755000
0.850814820 0.210637960 0.321040200
0.975928190 0.214832680 0.667480760
0.850753200 0.438848370 0.316926480
0.767260760 0.210642250 0.321076010
0.892360450 0.442749150 0.662809790
0.975660860 0.467233130 0.357547470
0.850923440 0.186445880 0.626728810
0.767414970 0.470178570 0.620871020
0.892303820 0.183139070 0.362929700
0.767372180 0.186444040 0.626749740
0.892237010 0.467368130 0.357450770
0.975820710 0.183147340 0.362912170
0.850844900 0.470214740 0.620909920
0.767396180 0.488477940 0.405952280
0.892380060 0.166094530 0.577847830
0.975632010 0.489735320 0.571313050
0.850852110 0.163952730 0.412720060
0.975900780 0.166082450 0.577832700
0.850788280 0.488030310 0.406144000
0.767333130 0.163939090 0.412736860
0.892240570 0.489594580 0.571246270
0.975613940 0.498950250 0.460462470
0.850885280 0.155133180 0.523621780
0.767354170 0.499648640 0.516540350
0.892342310 0.154408510 0.467408350
0.767377090 0.155130490 0.523635610
0.892280040 0.498907410 0.460407800
0.975876730 0.154405910 0.467394550
0.850717070 0.499448850 0.516625360
0.461463350 0.749205650 0.412414770
0.586399160 0.783461090 0.415669140
0.496520020 0.809241500 0.499430810
0.432050340 0.773352020 0.609079740
0.525749180 0.749666810 0.541780660
0.386496180 0.763813010 0.516555600
0.288480810 0.766607170 0.399638330
0.412374260 0.801078020 0.384277380
0.324451340 0.817277040 0.469537090
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)
0.22579353 0.32409050 0.26216596
0.10097023 0.32953004 0.72179397
0.01746895 0.32947664 0.72199785
0.14221166 0.32407226 0.26212188
0.01714226 0.36509558 0.26799047
0.14240863 0.28852320 0.71608440
0.22592681 0.37053037 0.71415671
0.10076644 0.28321144 0.26930154
0.22594177 0.28856750 0.71599581
0.10068600 0.36506540 0.26800316
0.01720592 0.28322695 0.26933574
0.14237079 0.37042506 0.71426989
0.22564501 0.40395034 0.28674912
0.10095795 0.24957404 0.69774965
0.01736016 0.40883648 0.69448109
0.14227978 0.24464131 0.28923337
0.01742311 0.24953738 0.69784365
0.14209472 0.40392268 0.28673903
0.22581230 0.24464603 0.28925559
0.10088405 0.40890547 0.69434683
0.01707519 0.43865481 0.31701521
0.14240597 0.21485547 0.66738423
0.22578031 0.44344800 0.66304158
0.10082936 0.21061542 0.32097324
0.22590422 0.21485729 0.66736824
0.10057397 0.43854136 0.31718869
0.01726674 0.21062151 0.32098471
0.14227848 0.44306917 0.66271392
0.22535952 0.46701716 0.35774427
0.10092522 0.18643248 0.62667404
0.01721386 0.47041838 0.62090966
0.14230918 0.18313673 0.36290278
0.01737635 0.18643884 0.62670012
0.14189607 0.46699355 0.35783267
0.22583293 0.18312718 0.36290258
0.10070815 0.47057527 0.62089636
0.01706541 0.48782616 0.40629499
0.14237828 0.16605038 0.57781705
0.22564590 0.49102438 0.57215525
0.10084448 0.16395314 0.41269414
0.22589825 0.16603872 0.57781575
0.10042674 0.48788933 0.40630152
0.01732902 0.16396001 0.41270631
0.14222327 0.49027852 0.57149354
0.22549296 0.50026602 0.46023650
0.10087934 0.15509882 0.52358852
0.01716963 0.49972208 0.51675441
0.14233482 0.15437958 0.46737923
0.01736983 0.15511735 0.52360582
0.14171220 0.49996018 0.46031430
0.22587444 0.15436252 0.46738024
0.10045502 0.50013874 0.51684502
0.47583086 0.32422009 0.26256859
0.35084229 0.32951112 0.72181765
0.26737072 0.32958423 0.72159725
0.39227209 0.32414969 0.26239759
0.26724599 0.36507887 0.26806643
0.39231163 0.28846795 0.71631144
0.47581631 0.37020056 0.71503824
0.35083471 0.28326170 0.26948397
0.47587118 0.28835145 0.71657094
0.35077807 0.36512884 0.26811834
0.26729530 0.28322158 0.26938330
0.39229691 0.37041064 0.71464896
0.47574063 0.40426258 0.28660827
0.35088117 0.24955646 0.69776498
0.26725860 0.40914738 0.69448254
0.39231344 0.24468384 0.28938813
0.26737413 0.24959910 0.69767406
0.39218911 0.40413075 0.28655717
0.47581934 0.24471673 0.28945936
0.35092250 0.40907993 0.69475596
0.26697904 0.43860559 0.31711164
0.39237608 0.21481972 0.66744929
0.47578040 0.44260615 0.66360727
0.35085030 0.21061745 0.32102686
0.47588258 0.21478486 0.66751558
0.35060605 0.43884016 0.31671815
0.26729426 0.21060873 0.32099774
0.39252280 0.44338117 0.66393195
0.47539303 0.46817402 0.35614488
0.35091342 0.18642028 0.62668505
0.26697967 0.47180337 0.62190835
0.39232311 0.18311524 0.36293473
0.26736596 0.18642409 0.62667441
0.39206086 0.46785750 0.35640323
0.47583492 0.18311607 0.36294994
0.35122972 0.47292940 0.62350089
0.26657202 0.48816879 0.40596168
0.39239115 0.16604363 0.57783331
0.47620413 0.48951787 0.57163763
0.35084546 0.16391727 0.41270611
0.47590164 0.16605229 0.57784802
0.35036112 0.48907229 0.40500292
0.26733056 0.16392863 0.41269732
0.39215124 0.49007005 0.57154180
0.47580298 0.49931159 0.45970047
0.35088678 0.15507240 0.52360442
0.26712857 0.50293684 0.51745195
0.39234747 0.15435430 0.46739814
0.26737638 0.15507154 0.52359685
0.39171977 0.49948077 0.45983324
0.47588184 0.15435487 0.46741406
0.35105679 0.50005314 0.51680285
0.72573112 0.32422025 0.26263832
0.60087365 0.32932996 0.72248069
0.51733772 0.32932390 0.72246631
0.64219361 0.32426511 0.26275659
0.51724331 0.36523579 0.26840331
0.64236460 0.28834524 0.71668072
0.72598758 0.37023938 0.71498163
0.60077924 0.28336271 0.26979400
0.72595084 0.28835883 0.71664185
0.60074875 0.36526724 0.26857702
0.51727905 0.28334093 0.26974384
0.64242236 0.37021901 0.71499692
0.72570485 0.40420244 0.28687893
0.60089277 0.24943137 0.69808222
0.51736908 0.40858065 0.69491804
0.64226464 0.24474150 0.28951515
0.51734857 0.24943840 0.69804297
0.64219736 0.40428855 0.28698845
0.72576629 0.24472685 0.28947436
0.60103429 0.40863740 0.69481739
0.51709910 0.43923901 0.31648172
0.64238377 0.21478827 0.66757166
0.72605733 0.44267241 0.66293251
0.60083424 0.21064790 0.32110876
0.72590928 0.21480200 0.66755763
0.60085919 0.43931474 0.31678145
0.51729279 0.21064288 0.32110176
0.64266288 0.44264181 0.66310134
0.72578658 0.46793124 0.35701414
0.60091883 0.18642060 0.62675422
0.51759894 0.47018252 0.62168633
0.64231453 0.18312138 0.36296497
0.51736372 0.18641352 0.62674154
0.64242885 0.46838247 0.35651441
0.72582789 0.18312817 0.36295598
0.60135371 0.47017863 0.62119671
0.51683651 0.48980895 0.40445950
0.64238461 0.16607719 0.57786925
0.72596961 0.48960927 0.57126326
0.60085310 0.16392247 0.41273736
0.72590483 0.16608797 0.57786264
0.60109934 0.49043038 0.40454411
0.51733900 0.16391742 0.41273251
0.64262594 0.48961558 0.57145157
0.72610837 0.49978382 0.46013443
0.60089358 0.15510552 0.52363826
0.51740764 0.49977002 0.51648002
0.64235100 0.15438003 0.46742624
0.51738104 0.15509142 0.52363058
0.64231554 0.50080754 0.45989862
0.72588630 0.15438645 0.46742385
0.60109398 0.50043232 0.51689091
0.97570050 0.32410867 0.26217356
0.85098606 0.32940382 0.72230535
0.76745346 0.32938080 0.72238937
0.89214066 0.32415166 0.26229416
0.76716109 0.36521088 0.26836556
0.89244794 0.28840667 0.71651646
0.97597498 0.37032302 0.71465889
0.85071828 0.28328173 0.26952151
0.97599274 0.28843826 0.71639728
0.85066228 0.36515993 0.26817812
0.76719817 0.28332570 0.26965228
0.89245135 0.37028838 0.71482178
0.97564758 0.40402683 0.28658015
0.85095743 0.24948839 0.69798352
0.76748179 0.40871062 0.69478667
0.89223986 0.24468541 0.28933155
0.76739901 0.24947914 0.69802789
0.89213134 0.40409579 0.28663875
0.97575846 0.24466815 0.28927265
0.85099593 0.40874463 0.69471290
0.76721293 0.43897805 0.31695655
0.89241656 0.21482607 0.66751251
0.97583327 0.44282024 0.66275500
0.85081482 0.21063796 0.32104020
0.97592819 0.21483268 0.66748076
0.85075320 0.43884837 0.31692648
0.76726076 0.21064225 0.32107601
0.89236045 0.44274915 0.66280979
0.97566086 0.46723313 0.35754747
0.85092344 0.18644588 0.62672881
0.76741497 0.47017857 0.62087102
0.89230382 0.18313907 0.36292970
0.76737218 0.18644404 0.62674974
0.89223701 0.46736813 0.35745077
0.97582071 0.18314734 0.36291217
0.85084490 0.47021474 0.62090992
0.76739618 0.48847794 0.40595228
0.89238006 0.16609453 0.57784783
0.97563201 0.48973532 0.57131305
0.85085211 0.16395273 0.41272006
0.97590078 0.16608245 0.57783270
0.85078828 0.48803031 0.40614400
0.76733313 0.16393909 0.41273686
0.89224057 0.48959458 0.57124627
0.97561394 0.49895025 0.46046247
0.85088528 0.15513318 0.52362178
0.76735417 0.49964864 0.51654035
0.89234231 0.15440851 0.46740835
0.76737709 0.15513049 0.52363561
0.89228004 0.49890741 0.46040780
0.97587673 0.15440591 0.46739455
0.85071707 0.49944885 0.51662536
0.46146335 0.74920565 0.41241477
0.58639916 0.78346109 0.41566914
0.49652002 0.80924150 0.49943081
0.43205034 0.77335202 0.60907974
0.52574918 0.74966681 0.54178066
0.38649618 0.76381301 0.51655560
0.28848081 0.76660717 0.39963833
0.41237426 0.80107802 0.38427738
0.32445134 0.81727704 0.46953709
position of ions in cartesian coordinates (Angst):
3.83849001 9.72271500 5.76765112
1.71649391 9.88590120 15.87946734
0.29697215 9.88429920 15.88395270
2.41759822 9.72216780 5.76668136
0.29141842 10.95286740 5.89579034
2.42094671 8.65569600 15.75385680
3.84075577 11.11591110 15.71144762
1.71302948 8.49634320 5.92463388
3.84101009 8.65702500 15.75190782
1.71166200 10.95196200 5.89606952
0.29250064 8.49680850 5.92538628
2.42030343 11.11275180 15.71393758
3.83596517 12.11851020 6.30848064
1.71628515 7.48722120 15.35049230
0.29512272 12.26509440 15.27858398
2.41875626 7.33923930 6.36313414
0.29619287 7.48612140 15.35256030
2.41561024 12.11768040 6.30825866
3.83880910 7.33938090 6.36362298
1.71502885 12.26716410 15.27563026
0.29027823 13.15964430 6.97433462
2.42090149 6.44566410 14.68245306
3.83826527 13.30344000 14.58691476
1.71409912 6.31846260 7.06141128
3.84037174 6.44571870 14.68210128
1.70975749 13.15624080 6.97815118
0.29353458 6.31864530 7.06166362
2.41873416 13.29207510 14.57970624
3.83111184 14.01051480 7.87037394
1.71572874 5.59297440 13.78682888
0.29263562 14.11255140 13.66001252
2.41925606 5.49410190 7.98386116
0.29539795 5.59316520 13.78740264
2.41223319 14.00980650 7.87231874
3.83915981 5.49381540 7.98385676
1.71203855 14.11725810 13.65971992
0.29011197 14.63478480 8.93848978
2.42043076 4.98151140 12.71197510
3.83598030 14.73073140 12.58741550
1.71435616 4.91859420 9.07927108
3.84027025 4.98116160 12.71194650
1.70725458 14.63667990 8.93863344
0.29459334 4.91880030 9.07953882
2.41779559 14.70835560 12.57285788
3.83338032 15.00798060 10.12520300
1.71494878 4.65296460 11.51894744
0.29188371 14.99166240 11.36859702
2.41969194 4.63138740 10.28234306
0.29528711 4.65352050 11.51932804
2.40910740 14.99880540 10.12691460
3.83986548 4.63087560 10.28236528
1.70773534 15.00416220 11.37059044
8.08912462 9.72660270 5.77650898
5.96431893 9.88533360 15.87998830
4.54530224 9.88752690 15.87513950
6.66862553 9.72449070 5.77274698
4.54318183 10.95236610 5.89746146
6.66929771 8.65403850 15.75885168
8.08887727 11.10601680 15.73084128
5.96419007 8.49785100 5.92864734
8.08981006 8.65054350 15.76456068
5.96322719 10.95386520 5.89860348
4.54402010 8.49664740 5.92643260
6.66904747 11.11231920 15.72227712
8.08759071 12.12787740 6.30538194
5.96497989 7.48669380 15.35082956
4.54339620 12.27442140 15.27861588
6.66932848 7.34051520 6.36653886
4.54536021 7.48797300 15.34882932
6.66721487 12.12392250 6.30425774
8.08892878 7.34150190 6.36810592
5.96568250 12.27239790 15.28463112
4.53864368 13.15816770 6.97645608
6.67039336 6.44459160 14.68388438
8.08826680 13.27818450 14.59935994
5.96445510 6.31852350 7.06259092
8.09000386 6.44354580 14.68534276
5.96030285 13.16520480 6.96779930
4.54400242 6.31826190 7.06195028
6.67288760 13.30143510 14.60650290
8.08168151 14.04522060 7.83518736
5.96552814 5.59260840 13.78707110
4.53865439 14.15410110 13.68198370
6.66949287 5.49345720 7.98456406
4.54522132 5.59272270 13.78683702
6.66503462 14.03572500 7.84087106
8.08919364 5.49348210 7.98489868
5.97090524 14.18788200 13.71701958
4.53172434 14.64506370 8.93115696
6.67064955 4.98130890 12.71233282
8.09547021 14.68553610 12.57602786
5.96437282 4.91751810 9.07953442
8.09032788 4.98156870 12.71265644
5.95613904 14.67216870 8.91006424
4.54461952 4.91785890 9.07934104
6.66657108 14.70210150 12.57391960
8.08865066 14.97934770 10.11341034
5.96507526 4.65217200 11.51929724
4.54118569 15.08810520 11.38394290
6.66990699 4.63062900 10.28275908
4.54539846 4.65214620 11.51913070
6.65923609 14.98442310 10.11633128
8.08999128 4.63064610 10.28310932
5.96796543 15.00159420 11.36966270
12.33742904 9.72660750 5.77804304
10.21485205 9.87989880 15.89457518
8.79474124 9.87971700 15.89425882
10.91729137 9.72795330 5.78064498
8.79313627 10.95707370 5.90487282
10.92019820 8.65035720 15.76697584
12.34178886 11.10718140 15.72959586
10.21324708 8.50088130 5.93546800
12.34116428 8.65076490 15.76612070
10.21272875 10.95801720 5.90869444
8.79374385 8.50022790 5.93436448
10.92118012 11.10657030 15.72993224
12.33698245 12.12607320 6.31133646
10.21517709 7.48294110 15.35780884
8.79527436 12.25741950 15.28819688
10.91849888 7.34224500 6.36933330
8.79492569 7.48315200 15.35694534
10.91735512 12.12865650 6.31374590
12.33802693 7.34180550 6.36843592
10.21758293 12.25912200 15.28598258
8.79068470 13.17717030 6.96259784
10.92052409 6.44364810 14.68657652
12.34297461 13.28017230 14.58451522
10.21418208 6.31943700 7.06439272
12.34045776 6.44406000 14.68626786
10.21460623 13.17944220 6.96919190
8.79397743 6.31928640 7.06423872
10.92526896 13.27925430 14.58822948
12.33837186 14.03793720 7.85431108
10.21562011 5.59261800 13.78859284
8.79918198 14.10547560 13.67709926
10.91934701 5.49364140 7.98522934
8.79518324 5.59240560 13.78831388
10.92129045 14.05147410 7.84331702
12.33907413 5.49384510 7.98503156
10.22301307 14.10535890 13.66632762
8.78622067 14.69426850 8.89810900
10.92053837 4.98231570 12.71312350
12.34148337 14.68827810 12.56779172
10.21450270 4.91767410 9.08022192
12.34038211 4.98263910 12.71297808
10.21868878 14.71291140 8.89997042
8.79476300 4.91752260 9.08011522
10.92464098 14.68846740 12.57193454
12.34384229 14.99351460 10.12295746
10.21519086 4.65316560 11.52004172
8.79592988 14.99310060 11.36256044
10.91996700 4.63140090 10.28337728
8.79547768 4.65274260 11.51987276
10.91936418 15.02422620 10.11776964
12.34006710 4.63159350 10.28332470
10.21859766 15.01296960 11.37160002
16.58690850 9.72326010 5.76781832
14.46676302 9.88211460 15.89071770
13.04670882 9.88142400 15.89256614
15.16639122 9.72454980 5.77047152
13.04173853 10.95632640 5.90404232
15.17161498 8.65220010 15.76336212
16.59157466 11.10969060 15.72249558
14.46221076 8.49845190 5.92947322
16.59187658 8.65314780 15.76074016
14.46125876 10.95479790 5.89991864
13.04236889 8.49977100 5.93235016
15.17167295 11.10865140 15.72607916
16.58600886 12.12080490 6.30476330
14.46627631 7.48465170 15.35563744
13.04719043 12.26131860 15.28530674
15.16807762 7.34056230 6.36529410
13.04578317 7.48437420 15.35661358
15.16623278 12.12287370 6.30605250
16.58789382 7.34004450 6.36399830
14.46693081 12.26233890 15.28368380
13.04261981 13.16934150 6.97304410
15.17108152 6.44478210 14.68527522
16.58916559 13.28460720 14.58061000
14.46385194 6.31913880 7.06288440
16.59077923 6.44498040 14.68457672
14.46280440 13.16545110 6.97238256
13.04343292 6.31926750 7.06367222
15.17012765 13.28247450 14.58181538
16.58623462 14.01699390 7.86604434
14.46569848 5.59337640 13.78803382
13.04605449 14.10535710 13.65916244
15.16916494 5.49417210 7.98445340
13.04532706 5.59332120 13.78849428
15.16802917 14.02104390 7.86391694
16.58895207 5.49442020 7.98406774
14.46436330 14.10644220 13.66001824
13.04573506 14.65433820 8.93095016
15.17046102 4.98283590 12.71265226
16.58574417 14.69205960 12.56888710
14.46448587 4.91858190 9.07984132
16.59031326 4.98247350 12.71231940
14.46340076 14.64090930 8.93516800
13.04466321 4.91817270 9.08021092
15.16808969 14.68783740 12.56741794
16.58543698 14.96850750 10.13017434
14.46504976 4.65399540 11.51967916
13.04502089 14.98945920 11.36388770
15.16981927 4.63225530 10.28298370
13.04541053 4.65391470 11.51998342
15.16876068 14.96722230 10.12897160
16.58990441 4.63217730 10.28268010
14.46219019 14.98346550 11.36575792
7.84487695 22.47616950 9.07312494
9.96878572 23.50383270 9.14472108
8.44084034 24.27724500 10.98747782
7.34485578 23.20056060 13.39975428
8.93773606 22.49000430 11.91917452
6.57043506 22.91439030 11.36422320
4.90417377 22.99821510 8.79204326
7.01036242 24.03234060 8.45410236
5.51567278 24.51831120 10.32981598
--------------------------------------------------------------------------------------------------------
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 1060968. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24838. 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 1704
Maximum index for augmentation-charges 2679 (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 : 1302
total energy-change (2. order) : 0.7654701E+04 (-0.2954246E+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 = 192531.86096816
-Hartree energ DENC = -218675.97829186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2444.05004122
PAW double counting = 26736.56246909 -26416.36949406
entropy T*S EENTRO = -0.03727522
eigenvalues EBANDS = -4047.52863107
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7654.70110972 eV
energy without entropy = 7654.73838494 energy(sigma->0) = 7654.71353479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.8095690E+04 (-0.7687152E+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 = 192531.86096816
-Hartree energ DENC = -218675.97829186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2444.05004122
PAW double counting = 26736.56246909 -26416.36949406
entropy T*S EENTRO = 0.03013994
eigenvalues EBANDS = -12143.28584924
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -440.98869329 eV
energy without entropy = -441.01883323 energy(sigma->0) = -440.99873994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1353
total energy-change (2. order) :-0.1609099E+04 (-0.1577925E+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 = 192531.86096816
-Hartree energ DENC = -218675.97829186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2444.05004122
PAW double counting = 26736.56246909 -26416.36949406
entropy T*S EENTRO = 0.14046850
eigenvalues EBANDS = -13752.49554457
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2050.08806007 eV
energy without entropy = -2050.22852857 energy(sigma->0) = -2050.13488290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1362
total energy-change (2. order) :-0.7474187E+02 (-0.7310791E+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 = 192531.86096816
-Hartree energ DENC = -218675.97829186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2444.05004122
PAW double counting = 26736.56246909 -26416.36949406
entropy T*S EENTRO = 0.06485058
eigenvalues EBANDS = -13827.16180033
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2124.82993374 eV
energy without entropy = -2124.89478432 energy(sigma->0) = -2124.85155060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.2322846E+01 (-0.2277461E+01)
number of electron 903.9999361 magnetization
augmentation part 39.7215129 magnetization
Broyden mixing:
rms(total) = 0.78729E+01 rms(broyden)= 0.78712E+01
rms(prec ) = 0.88666E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -218675.97829186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2444.05004122
PAW double counting = 26736.56246909 -26416.36949406
entropy T*S EENTRO = 0.04436567
eigenvalues EBANDS = -13829.46416182
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2127.15278014 eV
energy without entropy = -2127.19714581 energy(sigma->0) = -2127.16756870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1263
total energy-change (2. order) :-0.2774551E+03 (-0.3288405E+02)
number of electron 903.9999311 magnetization
augmentation part 61.2225210 magnetization
Broyden mixing:
rms(total) = 0.16214E+02 rms(broyden)= 0.16212E+02
rms(prec ) = 0.18019E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1038
0.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -221287.91186820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2500.33799497
PAW double counting = 46632.50848573 -46333.68376385
entropy T*S EENTRO = -0.32111896
eigenvalues EBANDS = -11529.53992266
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2404.60790135 eV
energy without entropy = -2404.28678239 energy(sigma->0) = -2404.50086169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1215
total energy-change (2. order) : 0.2860344E+03 (-0.1028013E+02)
number of electron 903.9999330 magnetization
augmentation part 59.6445175 magnetization
Broyden mixing:
rms(total) = 0.96520E+01 rms(broyden)= 0.96520E+01
rms(prec ) = 0.11080E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5846
0.5846 0.5846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -220821.83808736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2503.47667004
PAW double counting = 49882.83659744 -49590.72504453
entropy T*S EENTRO = -0.07597698
eigenvalues EBANDS = -11706.24997006
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2118.57351983 eV
energy without entropy = -2118.49754284 energy(sigma->0) = -2118.54819417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1266
total energy-change (2. order) : 0.4794300E+02 (-0.2452241E+02)
number of electron 903.9999371 magnetization
augmentation part 32.8423310 magnetization
Broyden mixing:
rms(total) = 0.64394E+01 rms(broyden)= 0.64362E+01
rms(prec ) = 0.91317E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8974
1.9712 0.3605 0.3605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -220609.86939790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2521.99493524
PAW double counting = 62149.35266577 -61859.60614817
entropy T*S EENTRO = 0.05638516
eigenvalues EBANDS = -11886.56124666
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2070.63051495 eV
energy without entropy = -2070.68690011 energy(sigma->0) = -2070.64931000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.9526697E+02 (-0.1541024E+02)
number of electron 903.9999371 magnetization
augmentation part 42.3260476 magnetization
Broyden mixing:
rms(total) = 0.36932E+01 rms(broyden)= 0.36921E+01
rms(prec ) = 0.40531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8220
2.2279 0.3630 0.3630 0.3341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -221806.19522943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2555.84664933
PAW double counting = 82958.66592984 -82679.84586637
entropy T*S EENTRO = -0.04608741
eigenvalues EBANDS = -10617.79123456
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1975.36354698 eV
energy without entropy = -1975.31745957 energy(sigma->0) = -1975.34818451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) : 0.6783768E+01 (-0.5035936E+01)
number of electron 903.9999377 magnetization
augmentation part 43.4808878 magnetization
Broyden mixing:
rms(total) = 0.30432E+01 rms(broyden)= 0.30430E+01
rms(prec ) = 0.32398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7333
2.2061 0.4927 0.3734 0.3734 0.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -221954.93290806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2563.34389545
PAW double counting = 89634.66362447 -89359.68607259
entropy T*S EENTRO = -0.10725253
eigenvalues EBANDS = -10465.86335718
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.57977883 eV
energy without entropy = -1968.47252630 energy(sigma->0) = -1968.54402799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1281
total energy-change (2. order) : 0.7051633E+01 (-0.1172165E+01)
number of electron 903.9999372 magnetization
augmentation part 44.3659774 magnetization
Broyden mixing:
rms(total) = 0.24701E+01 rms(broyden)= 0.24701E+01
rms(prec ) = 0.25477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6741
2.1841 0.4503 0.4503 0.3093 0.3093 0.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -221887.77946976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2562.18198472
PAW double counting = 90020.93512167 -89746.04338058
entropy T*S EENTRO = -0.05692351
eigenvalues EBANDS = -10524.76776966
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1961.52814550 eV
energy without entropy = -1961.47122199 energy(sigma->0) = -1961.50917099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) : 0.7337699E+00 (-0.7315469E+00)
number of electron 903.9999372 magnetization
augmentation part 44.9370190 magnetization
Broyden mixing:
rms(total) = 0.22778E+01 rms(broyden)= 0.22778E+01
rms(prec ) = 0.23898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6968
2.1851 0.7780 0.7780 0.3487 0.3487 0.2581 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -221865.49122907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2561.74571613
PAW double counting = 90374.49046338 -90099.44032130
entropy T*S EENTRO = 0.02137455
eigenvalues EBANDS = -10546.12267087
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.79437557 eV
energy without entropy = -1960.81575011 energy(sigma->0) = -1960.80150042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1389
total energy-change (2. order) : 0.2320567E+00 (-0.1432075E+01)
number of electron 903.9999367 magnetization
augmentation part 46.2703439 magnetization
Broyden mixing:
rms(total) = 0.19818E+01 rms(broyden)= 0.19818E+01
rms(prec ) = 0.21270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6806
2.1942 0.9184 0.9184 0.3591 0.3591 0.2684 0.2684 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -221913.55191653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2562.27069085
PAW double counting = 91686.12383031 -91410.89935275
entropy T*S EENTRO = -0.13725869
eigenvalues EBANDS = -10498.37060366
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.56231885 eV
energy without entropy = -1960.42506016 energy(sigma->0) = -1960.51656596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1191
total energy-change (2. order) : 0.1656218E+00 (-0.1805757E+01)
number of electron 903.9999368 magnetization
augmentation part 47.3716866 magnetization
Broyden mixing:
rms(total) = 0.18241E+01 rms(broyden)= 0.18240E+01
rms(prec ) = 0.20621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
2.1920 0.9436 0.9436 0.3670 0.3670 0.3137 0.3137 0.1665 0.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -221949.14850231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2562.80363390
PAW double counting = 92612.61231261 -92337.21672746
entropy T*S EENTRO = 0.11982528
eigenvalues EBANDS = -10463.56953065
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.39669703 eV
energy without entropy = -1960.51652230 energy(sigma->0) = -1960.43663878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1191
total energy-change (2. order) : 0.4520325E+00 (-0.6109426E+00)
number of electron 903.9999362 magnetization
augmentation part 47.3620226 magnetization
Broyden mixing:
rms(total) = 0.14896E+01 rms(broyden)= 0.14895E+01
rms(prec ) = 0.16962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6426
2.1487 1.0468 1.0468 0.6532 0.3503 0.3503 0.3005 0.2415 0.1440 0.1440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -221964.01008966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2562.97359638
PAW double counting = 92895.68567284 -92620.08851575
entropy T*S EENTRO = 0.04043746
eigenvalues EBANDS = -10448.54805743
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.94466454 eV
energy without entropy = -1959.98510200 energy(sigma->0) = -1959.95814369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1191
total energy-change (2. order) :-0.1174449E+01 (-0.3673296E+00)
number of electron 903.9999369 magnetization
augmentation part 48.0567396 magnetization
Broyden mixing:
rms(total) = 0.16270E+01 rms(broyden)= 0.16269E+01
rms(prec ) = 0.19888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6643
2.1854 1.0405 1.0405 0.9782 0.6169 0.3492 0.3492 0.2445 0.2445 0.1463
0.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222005.97544698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2563.48689472
PAW double counting = 93729.18802219 -93452.89644208
entropy T*S EENTRO = -0.00637983
eigenvalues EBANDS = -10408.91805297
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1961.11911333 eV
energy without entropy = -1961.11273350 energy(sigma->0) = -1961.11698672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) : 0.1158668E+01 (-0.1565587E+00)
number of electron 903.9999363 magnetization
augmentation part 47.5074000 magnetization
Broyden mixing:
rms(total) = 0.13187E+01 rms(broyden)= 0.13187E+01
rms(prec ) = 0.15640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6749
2.1458 1.5988 0.9347 0.9347 0.8284 0.3525 0.3525 0.2522 0.2522 0.1832
0.1524 0.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222042.02158841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.18118052
PAW double counting = 94149.15517470 -93872.31835539
entropy T*S EENTRO = -0.00136450
eigenvalues EBANDS = -10372.95778340
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.96044487 eV
energy without entropy = -1959.95908036 energy(sigma->0) = -1959.95999003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1191
total energy-change (2. order) : 0.7210798E+00 (-0.5732853E+00)
number of electron 903.9999363 magnetization
augmentation part 47.4116599 magnetization
Broyden mixing:
rms(total) = 0.98330E+00 rms(broyden)= 0.98327E+00
rms(prec ) = 0.12409E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6941
2.1359 2.1359 0.9503 0.9503 0.6139 0.6139 0.3546 0.3546 0.2545 0.2545
0.1469 0.1469 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222080.89964862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.79729837
PAW double counting = 94597.65791726 -94320.14162926
entropy T*S EENTRO = 0.04911404
eigenvalues EBANDS = -10334.70470849
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.23936509 eV
energy without entropy = -1959.28847913 energy(sigma->0) = -1959.25573643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1263
total energy-change (2. order) : 0.3433664E+00 (-0.9700135E-01)
number of electron 903.9999364 magnetization
augmentation part 47.3293490 magnetization
Broyden mixing:
rms(total) = 0.88912E+00 rms(broyden)= 0.88911E+00
rms(prec ) = 0.11699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6630
2.0498 2.0498 0.9374 0.9374 0.9003 0.5894 0.3538 0.3538 0.2759 0.2290
0.1887 0.1532 0.1532 0.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222103.31334667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.15951783
PAW double counting = 94815.65572810 -94537.51692325
entropy T*S EENTRO = -0.00067033
eigenvalues EBANDS = -10312.88259599
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.89599869 eV
energy without entropy = -1958.89532836 energy(sigma->0) = -1958.89577525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.7374431E+00 (-0.1562778E+00)
number of electron 903.9999363 magnetization
augmentation part 46.8951724 magnetization
Broyden mixing:
rms(total) = 0.69794E+00 rms(broyden)= 0.69792E+00
rms(prec ) = 0.89453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6654
2.2001 2.2001 0.9333 0.9333 0.8837 0.5360 0.5360 0.3501 0.3501 0.2494
0.2494 0.1658 0.1106 0.1420 0.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222116.87584976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.45421950
PAW double counting = 94869.44259057 -94591.08456841
entropy T*S EENTRO = -0.11491030
eigenvalues EBANDS = -10298.98232881
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.15855559 eV
energy without entropy = -1958.04364529 energy(sigma->0) = -1958.12025215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1353
total energy-change (2. order) : 0.1395792E+00 (-0.3523717E-01)
number of electron 903.9999365 magnetization
augmentation part 46.8018014 magnetization
Broyden mixing:
rms(total) = 0.58009E+00 rms(broyden)= 0.58008E+00
rms(prec ) = 0.78484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6583
2.1907 2.1907 1.0202 0.9421 0.9421 0.6377 0.6377 0.3514 0.3514 0.2506
0.2506 0.2165 0.1106 0.1566 0.1417 0.1417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222126.89890995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.54034715
PAW double counting = 94861.00952323 -94582.36574170
entropy T*S EENTRO = -0.14883578
eigenvalues EBANDS = -10289.15765098
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.01897642 eV
energy without entropy = -1957.87014063 energy(sigma->0) = -1957.96936449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1713
total energy-change (2. order) : 0.2301951E+00 (-0.1183776E-01)
number of electron 903.9999364 magnetization
augmentation part 46.5894689 magnetization
Broyden mixing:
rms(total) = 0.51017E+00 rms(broyden)= 0.51016E+00
rms(prec ) = 0.66867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6565
2.1843 2.1843 0.9877 0.9877 1.0427 0.6864 0.6864 0.3538 0.3538 0.3939
0.2878 0.2311 0.2311 0.1106 0.1513 0.1435 0.1435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222135.28974212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.67485915
PAW double counting = 94809.20669661 -94530.36540812
entropy T*S EENTRO = -0.16018516
eigenvalues EBANDS = -10280.85729331
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.78878133 eV
energy without entropy = -1957.62859618 energy(sigma->0) = -1957.73538628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1218
total energy-change (2. order) :-0.2247884E-01 (-0.1193737E-02)
number of electron 903.9999364 magnetization
augmentation part 46.6755949 magnetization
Broyden mixing:
rms(total) = 0.49809E+00 rms(broyden)= 0.49809E+00
rms(prec ) = 0.67685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
2.1925 2.1925 1.3378 1.3378 1.0624 0.7782 0.7782 0.5331 0.5331 0.3522
0.3522 0.2528 0.2381 0.2381 0.1106 0.1517 0.1431 0.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222144.65701795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.77968031
PAW double counting = 94775.88000106 -94496.94391198
entropy T*S EENTRO = -0.16073959
eigenvalues EBANDS = -10271.71156363
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.81126017 eV
energy without entropy = -1957.65052058 energy(sigma->0) = -1957.75768031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) : 0.2542460E+00 (-0.1943991E-01)
number of electron 903.9999365 magnetization
augmentation part 46.3514004 magnetization
Broyden mixing:
rms(total) = 0.37671E+00 rms(broyden)= 0.37671E+00
rms(prec ) = 0.50502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7455
2.2391 2.2391 1.6954 1.6954 0.9145 0.9145 0.8483 0.6646 0.6646 0.3523
0.3523 0.2981 0.2700 0.2342 0.2342 0.1106 0.1518 0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222173.20429562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.20380365
PAW double counting = 94708.70915514 -94429.27538680
entropy T*S EENTRO = -0.15037431
eigenvalues EBANDS = -10243.84220790
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.55701421 eV
energy without entropy = -1957.40663991 energy(sigma->0) = -1957.50688945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1263
total energy-change (2. order) : 0.2167404E+00 (-0.5148299E-02)
number of electron 903.9999367 magnetization
augmentation part 45.9471923 magnetization
Broyden mixing:
rms(total) = 0.22953E+00 rms(broyden)= 0.22950E+00
rms(prec ) = 0.29239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7165
2.2236 2.2236 1.7493 1.7493 0.9048 0.9048 0.8605 0.6519 0.6519 0.3522
0.3522 0.2825 0.2825 0.2334 0.2334 0.1106 0.1519 0.1432 0.1432 0.1244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222210.90887822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.78120574
PAW double counting = 94692.64590675 -94412.60440555
entropy T*S EENTRO = -0.09404347
eigenvalues EBANDS = -10207.16235070
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.34027383 eV
energy without entropy = -1957.24623036 energy(sigma->0) = -1957.30892601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.9700359E-02 (-0.2110238E-02)
number of electron 903.9999366 magnetization
augmentation part 46.0035865 magnetization
Broyden mixing:
rms(total) = 0.22960E+00 rms(broyden)= 0.22960E+00
rms(prec ) = 0.30326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7725
2.3040 2.3040 2.1302 2.1302 0.9560 0.9560 0.7243 0.6831 0.6831 0.5541
0.5541 0.3524 0.3524 0.2603 0.2603 0.2345 0.2345 0.1106 0.1517 0.1432
0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222212.65144508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.79559915
PAW double counting = 94705.90729062 -94425.87195444
entropy T*S EENTRO = -0.10509998
eigenvalues EBANDS = -10205.42665608
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.34997419 eV
energy without entropy = -1957.24487421 energy(sigma->0) = -1957.31494086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1263
total energy-change (2. order) : 0.7818588E-01 (-0.1660167E-02)
number of electron 903.9999367 magnetization
augmentation part 45.7821796 magnetization
Broyden mixing:
rms(total) = 0.14328E+00 rms(broyden)= 0.14327E+00
rms(prec ) = 0.18127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8760
3.0671 3.0671 2.2493 2.2493 1.1263 1.1263 0.9181 0.7490 0.7490 0.6730
0.6730 0.3523 0.3523 0.3962 0.2612 0.2353 0.2353 0.2441 0.1106 0.1517
0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222236.22782379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.99758437
PAW double counting = 94642.64569588 -94362.21284734
entropy T*S EENTRO = -0.04982508
eigenvalues EBANDS = -10182.42686397
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.27178832 eV
energy without entropy = -1957.22196324 energy(sigma->0) = -1957.25517996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) : 0.2771611E-01 (-0.2246960E-02)
number of electron 903.9999368 magnetization
augmentation part 45.6003426 magnetization
Broyden mixing:
rms(total) = 0.72769E-01 rms(broyden)= 0.72752E-01
rms(prec ) = 0.87408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9050
3.3104 3.3104 2.2000 2.2000 1.1639 1.1639 0.9852 0.9852 0.7574 0.7574
0.6660 0.6660 0.3523 0.3523 0.4187 0.2603 0.2352 0.2352 0.2474 0.1106
0.1517 0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222260.13217074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.20093999
PAW double counting = 94698.51396951 -94417.82998296
entropy T*S EENTRO = 0.00671535
eigenvalues EBANDS = -10159.00583497
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.24407220 eV
energy without entropy = -1957.25078755 energy(sigma->0) = -1957.24631065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2865370E-02 (-0.1648476E-02)
number of electron 903.9999368 magnetization
augmentation part 45.5407025 magnetization
Broyden mixing:
rms(total) = 0.50998E-01 rms(broyden)= 0.50991E-01
rms(prec ) = 0.57365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9279
3.5816 3.5816 2.4232 1.8778 1.1617 1.1617 1.1171 1.1171 0.9164 0.7113
0.7113 0.6748 0.5900 0.3523 0.3523 0.4129 0.2604 0.2352 0.2352 0.2470
0.1106 0.1517 0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222280.72349538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.49335046
PAW double counting = 94722.13285071 -94441.26482559
entropy T*S EENTRO = 0.03243251
eigenvalues EBANDS = -10138.91954189
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.24693757 eV
energy without entropy = -1957.27937008 energy(sigma->0) = -1957.25774841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1218
total energy-change (2. order) :-0.5071497E-02 (-0.1075569E-02)
number of electron 903.9999368 magnetization
augmentation part 45.5140423 magnetization
Broyden mixing:
rms(total) = 0.31512E-01 rms(broyden)= 0.31508E-01
rms(prec ) = 0.35345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9651
3.8127 3.8127 2.3234 2.3234 1.3717 1.3717 1.1481 1.1481 0.8175 0.7281
0.7281 0.7311 0.5816 0.5816 0.3523 0.3523 0.4158 0.2604 0.2352 0.2352
0.2471 0.1106 0.1517 0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222286.31301623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.59599403
PAW double counting = 94741.61493724 -94460.73876957
entropy T*S EENTRO = 0.04815593
eigenvalues EBANDS = -10133.46160208
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25200907 eV
energy without entropy = -1957.30016500 energy(sigma->0) = -1957.26806105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1218
total energy-change (2. order) :-0.9062392E-02 (-0.2486201E-03)
number of electron 903.9999368 magnetization
augmentation part 45.5229562 magnetization
Broyden mixing:
rms(total) = 0.35215E-01 rms(broyden)= 0.35214E-01
rms(prec ) = 0.40140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9906
4.3840 2.8021 2.8021 2.5725 1.6246 1.6246 1.1294 1.1294 0.8011 0.8011
0.7609 0.7609 0.7020 0.7020 0.5115 0.3523 0.3523 0.4164 0.2604 0.2352
0.2352 0.2471 0.1106 0.1517 0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222294.91555483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.72584821
PAW double counting = 94721.74839493 -94440.80406424
entropy T*S EENTRO = 0.05827410
eigenvalues EBANDS = -10125.07626124
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.26107146 eV
energy without entropy = -1957.31934556 energy(sigma->0) = -1957.28049616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1209
total energy-change (2. order) : 0.1810148E-02 (-0.8202722E-04)
number of electron 903.9999367 magnetization
augmentation part 45.5488953 magnetization
Broyden mixing:
rms(total) = 0.50702E-01 rms(broyden)= 0.50700E-01
rms(prec ) = 0.58140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9783
4.3815 2.7971 2.7971 2.4843 1.7365 1.7365 1.1370 1.1370 0.8755 0.8755
0.7293 0.7293 0.6966 0.6966 0.3523 0.3523 0.4795 0.4795 0.4131 0.2604
0.2352 0.2352 0.2471 0.1106 0.1517 0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222294.52023699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.76978452
PAW double counting = 94714.90128375 -94433.92628626
entropy T*S EENTRO = 0.05620621
eigenvalues EBANDS = -10125.54230417
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25926131 eV
energy without entropy = -1957.31546752 energy(sigma->0) = -1957.27799672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1173
total energy-change (2. order) : 0.1665627E-02 (-0.1002033E-04)
number of electron 903.9999367 magnetization
augmentation part 45.5529256 magnetization
Broyden mixing:
rms(total) = 0.51445E-01 rms(broyden)= 0.51445E-01
rms(prec ) = 0.59721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9666
4.4436 2.7897 2.7897 2.4695 1.7041 1.7041 1.1361 1.1361 0.8927 0.8927
0.5548 0.7350 0.7350 0.6946 0.6946 0.5229 0.5229 0.3523 0.3523 0.4151
0.2604 0.2352 0.2352 0.2471 0.1106 0.1517 0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222293.28295640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.76892925
PAW double counting = 94715.47712260 -94434.50340807
entropy T*S EENTRO = 0.05453213
eigenvalues EBANDS = -10126.77410680
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25759569 eV
energy without entropy = -1957.31212781 energy(sigma->0) = -1957.27577306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.4682623E-02 (-0.3216628E-04)
number of electron 903.9999368 magnetization
augmentation part 45.5368932 magnetization
Broyden mixing:
rms(total) = 0.48385E-01 rms(broyden)= 0.48384E-01
rms(prec ) = 0.53679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9429
4.4415 2.7901 2.7901 2.4737 1.7015 1.7015 1.1364 1.1364 0.7209 0.8943
0.8943 0.7347 0.7347 0.6947 0.6947 0.5183 0.5183 0.3523 0.3523 0.4149
0.2604 0.2352 0.2352 0.2471 0.1106 0.1517 0.1432 0.1432 0.1218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222297.24065566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.77355438
PAW double counting = 94717.90949316 -94436.93535482
entropy T*S EENTRO = 0.05805480
eigenvalues EBANDS = -10122.82966179
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.26227831 eV
energy without entropy = -1957.32033311 energy(sigma->0) = -1957.28162991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1083
total energy-change (2. order) :-0.2929774E-02 ( 0.6281229E-04)
number of electron 903.9999368 magnetization
augmentation part 45.5235280 magnetization
Broyden mixing:
rms(total) = 0.43353E-01 rms(broyden)= 0.43353E-01
rms(prec ) = 0.46809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
5.1737 3.5756 2.9172 2.9172 2.4593 1.6777 1.6777 1.1727 1.1727 1.0758
1.0758 0.8338 0.8338 0.7486 0.7486 0.7039 0.7039 0.5857 0.5527 0.3523
0.3523 0.4156 0.2604 0.2352 0.2352 0.2471 0.1106 0.1517 0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222300.87128107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.78321991
PAW double counting = 94717.05534787 -94436.08688935
entropy T*S EENTRO = 0.05666996
eigenvalues EBANDS = -10119.20456702
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.26520809 eV
energy without entropy = -1957.32187805 energy(sigma->0) = -1957.28409807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1173
total energy-change (2. order) :-0.1007688E-01 (-0.1046280E-03)
number of electron 903.9999368 magnetization
augmentation part 45.5270679 magnetization
Broyden mixing:
rms(total) = 0.39433E-01 rms(broyden)= 0.39432E-01
rms(prec ) = 0.42316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
4.9421 5.0294 3.1324 3.1324 2.3602 1.7818 1.7818 1.3778 1.3778 1.1404
1.1404 0.8585 0.8585 0.7367 0.7367 0.7015 0.7015 0.6031 0.6031 0.3523
0.3523 0.5242 0.4156 0.2604 0.2352 0.2352 0.2471 0.1106 0.1517 0.1432
0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222316.12962959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.85982897
PAW double counting = 94715.98997589 -94435.04682781
entropy T*S EENTRO = 0.03369011
eigenvalues EBANDS = -10103.98461415
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.27528496 eV
energy without entropy = -1957.30897507 energy(sigma->0) = -1957.28651500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1209
total energy-change (2. order) :-0.1275649E-01 (-0.1151696E-03)
number of electron 903.9999367 magnetization
augmentation part 45.6063165 magnetization
Broyden mixing:
rms(total) = 0.61833E-01 rms(broyden)= 0.61830E-01
rms(prec ) = 0.76620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
5.1317 3.9262 3.1004 3.1004 2.3890 1.8177 1.8177 1.3423 1.3423 1.1432
1.1432 0.5013 0.8624 0.8624 0.7399 0.7399 0.7170 0.7170 0.6149 0.6149
0.5321 0.3523 0.3523 0.4156 0.2604 0.2352 0.2352 0.2471 0.1106 0.1517
0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222326.94509306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.90014939
PAW double counting = 94718.05804831 -94437.15759587
entropy T*S EENTRO = -0.00875805
eigenvalues EBANDS = -10093.13708380
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.28804145 eV
energy without entropy = -1957.27928340 energy(sigma->0) = -1957.28512210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) : 0.8645363E-02 (-0.1330840E-02)
number of electron 903.9999368 magnetization
augmentation part 45.5346628 magnetization
Broyden mixing:
rms(total) = 0.31023E-01 rms(broyden)= 0.31020E-01
rms(prec ) = 0.35038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
5.7928 4.1126 3.1442 3.1442 2.4578 1.8390 1.8390 1.4205 1.4205 1.1421
1.1421 0.7416 0.9065 0.9065 0.7433 0.7433 0.7399 0.7399 0.6782 0.6782
0.6053 0.5365 0.3523 0.3523 0.4156 0.2604 0.2352 0.2352 0.2471 0.1106
0.1517 0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222319.92668138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.88399095
PAW double counting = 94716.70591620 -94435.80274178
entropy T*S EENTRO = 0.02981243
eigenvalues EBANDS = -10100.17198412
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.27939609 eV
energy without entropy = -1957.30920851 energy(sigma->0) = -1957.28933356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.3470911E-02 (-0.4054056E-04)
number of electron 903.9999368 magnetization
augmentation part 45.5401250 magnetization
Broyden mixing:
rms(total) = 0.30775E-01 rms(broyden)= 0.30775E-01
rms(prec ) = 0.35453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
5.9766 3.5846 3.2123 3.2123 2.3437 1.8182 1.8182 1.6213 1.6213 0.9788
1.1468 1.1468 1.0868 1.0868 0.7444 0.7444 0.7334 0.7334 0.6864 0.6864
0.6129 0.6129 0.3523 0.3523 0.5355 0.4156 0.2604 0.2352 0.2352 0.2471
0.1106 0.1517 0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222323.23375559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.89631816
PAW double counting = 94713.93228642 -94433.04567318
entropy T*S EENTRO = 0.02842429
eigenvalues EBANDS = -10096.86275872
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.28286700 eV
energy without entropy = -1957.31129129 energy(sigma->0) = -1957.29234176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.9266225E-03 (-0.2208677E-03)
number of electron 903.9999368 magnetization
augmentation part 45.5247385 magnetization
Broyden mixing:
rms(total) = 0.19630E-01 rms(broyden)= 0.19629E-01
rms(prec ) = 0.22453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
6.2414 2.9875 3.2032 3.2032 3.1787 2.4431 1.8203 1.8203 1.1361 1.3532
1.3532 1.1438 1.1438 0.9125 0.9125 0.8224 0.7403 0.7403 0.7160 0.7160
0.6855 0.6855 0.6080 0.5353 0.3523 0.3523 0.4156 0.2604 0.2352 0.2352
0.2471 0.1106 0.1517 0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222318.97463670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.88464653
PAW double counting = 94716.21840317 -94435.35224104
entropy T*S EENTRO = 0.04761079
eigenvalues EBANDS = -10101.10801473
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.28194038 eV
energy without entropy = -1957.32955117 energy(sigma->0) = -1957.29781064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.3350541E-02 ( 0.7232960E-04)
number of electron 903.9999368 magnetization
augmentation part 45.5488946 magnetization
Broyden mixing:
rms(total) = 0.25975E-01 rms(broyden)= 0.25974E-01
rms(prec ) = 0.32650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2028
6.7431 3.4424 3.4424 2.7192 2.8352 2.4532 1.9622 1.9622 1.2018 1.3915
1.3915 1.1419 1.1419 0.9387 0.9387 0.9227 0.7433 0.7433 0.7314 0.7314
0.6787 0.6787 0.3523 0.3523 0.6113 0.5726 0.5343 0.4156 0.2604 0.2352
0.2352 0.2471 0.1106 0.1517 0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222310.99578633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.85630220
PAW double counting = 94714.46120063 -94433.61292933
entropy T*S EENTRO = 0.05937548
eigenvalues EBANDS = -10109.04904411
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.27858983 eV
energy without entropy = -1957.33796531 energy(sigma->0) = -1957.29838166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) : 0.5617243E-02 (-0.3395541E-04)
number of electron 903.9999367 magnetization
augmentation part 45.5712557 magnetization
Broyden mixing:
rms(total) = 0.36151E-01 rms(broyden)= 0.36150E-01
rms(prec ) = 0.46380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
6.7850 3.4970 3.4970 2.5965 2.9030 2.3824 2.0410 2.0410 1.2341 1.3900
1.3900 1.1407 1.1407 0.9286 0.9286 0.8739 0.7455 0.7455 0.7392 0.7392
0.6847 0.6847 0.6107 0.3523 0.3523 0.5364 0.5279 0.5279 0.4156 0.2604
0.2352 0.2352 0.2471 0.1106 0.1517 0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222305.50091950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.84289882
PAW double counting = 94712.18498410 -94431.33313307
entropy T*S EENTRO = 0.05707426
eigenvalues EBANDS = -10114.52616881
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.27297259 eV
energy without entropy = -1957.33004685 energy(sigma->0) = -1957.29199734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.4016518E-02 ( 0.2427088E-04)
number of electron 903.9999367 magnetization
augmentation part 45.5783970 magnetization
Broyden mixing:
rms(total) = 0.39190E-01 rms(broyden)= 0.39190E-01
rms(prec ) = 0.50683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
6.8768 3.4992 3.4992 2.4439 2.8023 2.5479 2.0155 2.0155 1.2753 1.3597
1.3597 1.1404 1.1404 0.8280 0.8280 0.9126 0.9126 0.8686 0.7425 0.7425
0.7278 0.7278 0.6802 0.6802 0.3523 0.3523 0.6215 0.5898 0.5350 0.4156
0.2604 0.2352 0.2352 0.2471 0.1106 0.1517 0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222302.23318026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.83401256
PAW double counting = 94711.14589248 -94430.29441363
entropy T*S EENTRO = 0.05262027
eigenvalues EBANDS = -10117.77617912
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.26895607 eV
energy without entropy = -1957.32157634 energy(sigma->0) = -1957.28649616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) : 0.5244714E-03 (-0.7469711E-06)
number of electron 903.9999367 magnetization
augmentation part 45.5789141 magnetization
Broyden mixing:
rms(total) = 0.39418E-01 rms(broyden)= 0.39418E-01
rms(prec ) = 0.50992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
6.9611 3.5599 3.5599 2.4520 2.7982 2.5712 2.0151 2.0151 1.2677 1.3381
1.3381 1.1396 1.1396 0.9425 0.9425 0.8941 0.8941 0.2705 0.8630 0.7410
0.7410 0.7240 0.7240 0.6801 0.6801 0.6055 0.6055 0.5353 0.3523 0.3523
0.4156 0.2604 0.2352 0.2352 0.2471 0.1106 0.1517 0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222301.84752506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.83303959
PAW double counting = 94711.19863135 -94430.34718092
entropy T*S EENTRO = 0.05192872
eigenvalues EBANDS = -10118.15961690
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.26843160 eV
energy without entropy = -1957.32036032 energy(sigma->0) = -1957.28574117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.5031948E-04 (-0.2548615E-06)
number of electron 903.9999367 magnetization
augmentation part 45.5794252 magnetization
Broyden mixing:
rms(total) = 0.39614E-01 rms(broyden)= 0.39614E-01
rms(prec ) = 0.51182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
7.0114 3.5610 3.5610 2.3094 2.8076 2.5853 2.0161 2.0161 1.3178 1.3597
1.3597 1.1403 1.1403 1.0263 1.0263 0.8861 0.8861 0.8687 0.7639 0.7639
0.7398 0.7398 0.7262 0.7262 0.6801 0.6801 0.6083 0.6083 0.3523 0.3523
0.5357 0.4156 0.2604 0.2352 0.2352 0.2471 0.1106 0.1517 0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222301.81733197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.83296389
PAW double counting = 94711.20582224 -94430.35410355
entropy T*S EENTRO = 0.05175614
eigenvalues EBANDS = -10118.18977965
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.26838128 eV
energy without entropy = -1957.32013743 energy(sigma->0) = -1957.28563333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) : 0.2268316E-02 (-0.1991755E-05)
number of electron 903.9999367 magnetization
augmentation part 45.5799473 magnetization
Broyden mixing:
rms(total) = 0.39946E-01 rms(broyden)= 0.39946E-01
rms(prec ) = 0.51643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
6.9919 3.5080 3.5080 2.9751 2.1197 2.5328 1.7955 1.7955 1.9875 1.9875
1.3661 1.3661 1.3661 1.1410 1.1410 0.8893 0.8893 0.7916 0.7916 0.7400
0.7400 0.7358 0.7358 0.7734 0.7734 0.3523 0.3523 0.6497 0.5997 0.5997
0.5351 0.1106 0.1432 0.1432 0.1517 0.2352 0.2352 0.2604 0.2471 0.4156
0.4222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222300.03852992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.82724267
PAW double counting = 94710.82413007 -94429.97307506
entropy T*S EENTRO = 0.04813594
eigenvalues EBANDS = -10119.95630828
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.26611297 eV
energy without entropy = -1957.31424891 energy(sigma->0) = -1957.28215828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.2279684E-02 (-0.1910396E-05)
number of electron 903.9999367 magnetization
augmentation part 45.5794140 magnetization
Broyden mixing:
rms(total) = 0.39477E-01 rms(broyden)= 0.39477E-01
rms(prec ) = 0.51067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
6.8078 6.1908 3.6964 3.6964 2.8560 2.8560 1.6961 2.0774 2.0774 1.4750
1.4621 1.4621 1.4271 1.4271 1.1420 1.1420 1.0019 1.0019 0.9141 0.9141
0.7421 0.7421 0.7377 0.7377 0.7217 0.7217 0.3523 0.3523 0.6464 0.6464
0.6005 0.6005 0.5364 0.4156 0.2604 0.2352 0.2352 0.2471 0.1106 0.1517
0.1432 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222301.86785598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.83267515
PAW double counting = 94711.36901363 -94430.51691421
entropy T*S EENTRO = 0.05173809
eigenvalues EBANDS = -10118.13934095
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.26839265 eV
energy without entropy = -1957.32013074 energy(sigma->0) = -1957.28563868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1864688E-01 ( 0.2892559E-02)
number of electron 903.9999368 magnetization
augmentation part 45.5421653 magnetization
Broyden mixing:
rms(total) = 0.21009E-01 rms(broyden)= 0.21004E-01
rms(prec ) = 0.26351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
6.8299 7.2290 3.6645 3.6645 2.8434 2.8434 1.7195 2.0552 2.0552 1.4656
1.4659 1.4659 1.4386 1.4386 1.1425 1.1425 1.0068 1.0068 0.8627 0.8627
0.7417 0.7417 0.7485 0.7485 0.7250 0.7250 0.6495 0.6495 0.3523 0.3523
0.6017 0.5384 0.5494 0.4156 0.1106 0.1432 0.1432 0.1517 0.2352 0.2352
0.2604 0.2471 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222327.94698180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.90492877
PAW double counting = 94718.68785383 -94437.83090057
entropy T*S EENTRO = 0.03044810
eigenvalues EBANDS = -10092.13467947
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.28703953 eV
energy without entropy = -1957.31748763 energy(sigma->0) = -1957.29718890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1218
total energy-change (2. order) :-0.6252851E-02 (-0.3727235E-04)
number of electron 903.9999367 magnetization
augmentation part 45.5898782 magnetization
Broyden mixing:
rms(total) = 0.42700E-01 rms(broyden)= 0.42699E-01
rms(prec ) = 0.55876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
6.7613 6.1866 3.6269 3.6269 2.9474 2.9474 1.6799 2.0774 2.0774 1.4835
1.4564 1.4564 1.4525 1.4525 1.1426 1.1426 1.0168 1.0168 0.3240 0.8606
0.8606 0.7421 0.7421 0.7350 0.7350 0.7227 0.7227 0.3523 0.3523 0.6469
0.6469 0.1106 0.1432 0.1432 0.1517 0.2352 0.2352 0.2604 0.2471 0.6030
0.4156 0.5344 0.5039 0.5039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222334.48674911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.92210685
PAW double counting = 94720.14949856 -94439.29221961
entropy T*S EENTRO = 0.00180714
eigenvalues EBANDS = -10085.59002783
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.29329238 eV
energy without entropy = -1957.29509952 energy(sigma->0) = -1957.29389476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.4384532E-02 (-0.1035220E-04)
number of electron 903.9999368 magnetization
augmentation part 45.5560839 magnetization
Broyden mixing:
rms(total) = 0.26584E-01 rms(broyden)= 0.26583E-01
rms(prec ) = 0.34408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
6.9120 4.1917 4.1917 3.0160 3.0160 2.9455 2.2790 1.7360 1.7360 1.3955
1.3955 1.3705 1.3705 1.0691 1.0691 0.3134 0.3134 0.7560 0.7560 0.7754
0.7754 0.7471 0.7471 0.7954 0.7954 0.6631 0.6631 0.7225 0.5893 0.5893
0.4843 0.3369 0.2529 0.2357 0.2357 0.1132 0.1632 0.1632 0.1379 0.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222330.51828379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.91263574
PAW double counting = 94719.25826764 -94438.40435253
entropy T*S EENTRO = 0.02046174
eigenvalues EBANDS = -10089.55992826
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.28890785 eV
energy without entropy = -1957.30936959 energy(sigma->0) = -1957.29572843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1191
total energy-change (2. order) : 0.5541876E-02 (-0.1142522E-02)
number of electron 903.9999368 magnetization
augmentation part 45.5299882 magnetization
Broyden mixing:
rms(total) = 0.13182E-01 rms(broyden)= 0.13181E-01
rms(prec ) = 0.17118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
8.5675 4.6964 3.8854 3.8854 2.5453 2.5453 2.4709 2.1750 1.8228 1.2448
1.2448 1.4523 1.4523 0.9451 0.9451 1.1006 1.1006 0.2313 0.2313 0.7946
0.7946 0.8979 0.6467 0.6467 0.7240 0.7240 0.7487 0.7487 0.5327 0.5327
0.5987 0.5843 0.4602 0.2486 0.2397 0.2397 0.1153 0.1673 0.1673 0.1378
0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222319.06196703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.88068425
PAW double counting = 94716.76299710 -94435.91765087
entropy T*S EENTRO = 0.05347344
eigenvalues EBANDS = -10101.00319447
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.28336597 eV
energy without entropy = -1957.33683941 energy(sigma->0) = -1957.30119045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1191
total energy-change (2. order) : 0.1118300E-01 ( 0.8224580E-03)
number of electron 903.9999367 magnetization
augmentation part 45.5757927 magnetization
Broyden mixing:
rms(total) = 0.34710E-01 rms(broyden)= 0.34707E-01
rms(prec ) = 0.46189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3358
9.9207 4.6299 3.9926 3.9926 2.6057 2.6057 2.6136 2.0403 1.2264 1.2264
1.5363 1.5363 1.4783 1.1412 1.1412 0.9444 0.9444 0.2340 0.2340 1.0709
1.0709 0.7972 0.7972 0.6214 0.6214 0.1158 0.1382 0.1382 0.1690 0.1690
0.2395 0.2395 0.2493 0.6892 0.6892 0.7481 0.7481 0.4368 0.5734 0.5734
0.5818 0.5818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222304.62109371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.84459795
PAW double counting = 94713.30086891 -94432.45953587
entropy T*S EENTRO = 0.05547461
eigenvalues EBANDS = -10115.39478649
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.27218298 eV
energy without entropy = -1957.32765758 energy(sigma->0) = -1957.29067451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 993
total energy-change (2. order) : 0.3259195E-02 (-0.7025017E-05)
number of electron 903.9999367 magnetization
augmentation part 45.5804675 magnetization
Broyden mixing:
rms(total) = 0.36817E-01 rms(broyden)= 0.36817E-01
rms(prec ) = 0.49061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
10.5162 4.9172 3.7441 3.7441 2.7309 2.7309 2.4312 2.3599 1.6858 1.6858
1.2085 1.2085 1.4077 1.4077 1.1823 1.1823 0.2367 0.2367 0.7784 0.7784
0.9369 0.9369 0.7869 0.7869 0.6424 0.6424 0.7549 0.7549 0.6904 0.6904
0.6294 0.6294 0.5564 0.5564 0.4218 0.1140 0.1395 0.1395 0.1574 0.1971
0.2495 0.2389 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222302.13156239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.83862093
PAW double counting = 94712.93870312 -94432.09622386
entropy T*S EENTRO = 0.05130329
eigenvalues EBANDS = -10117.87205649
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.26892378 eV
energy without entropy = -1957.32022707 energy(sigma->0) = -1957.28602488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1074
total energy-change (2. order) : 0.1055983E-01 (-0.2231155E-03)
number of electron 903.9999368 magnetization
augmentation part 45.5578745 magnetization
Broyden mixing:
rms(total) = 0.26396E-01 rms(broyden)= 0.26396E-01
rms(prec ) = 0.35101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
10.5361 4.9576 3.6663 3.6663 2.6883 2.6883 2.5158 2.3057 1.6393 1.6393
1.1971 1.1971 1.4470 1.4470 1.2086 1.2086 0.3143 0.3143 0.8101 0.8101
0.9459 0.9459 0.7879 0.7879 0.6815 0.6815 0.7524 0.7524 0.6844 0.6844
0.6367 0.6367 0.5573 0.5573 0.4111 0.1477 0.1477 0.1062 0.1424 0.1424
0.1538 0.2310 0.2310 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222292.94327587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.81606307
PAW double counting = 94710.40862461 -94429.57066404
entropy T*S EENTRO = 0.02445515
eigenvalues EBANDS = -10126.99585848
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25836395 eV
energy without entropy = -1957.28281910 energy(sigma->0) = -1957.26651566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) : 0.1663739E-02 (-0.4652135E-05)
number of electron 903.9999368 magnetization
augmentation part 45.5432388 magnetization
Broyden mixing:
rms(total) = 0.19830E-01 rms(broyden)= 0.19830E-01
rms(prec ) = 0.26080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
11.6900 5.4980 3.6027 3.6027 2.5726 2.4961 2.4961 2.2947 1.8870 1.1692
1.1692 1.4306 1.4306 1.3914 1.3914 1.0567 1.0567 1.0702 0.0737 0.6319
0.6319 0.9262 0.9262 0.0721 0.1667 0.1667 0.1360 0.1548 0.2642 0.2642
0.2451 0.2802 0.3452 0.7150 0.7150 0.6919 0.6919 0.5830 0.6161 0.6161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222290.79577470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.81171769
PAW double counting = 94710.19017914 -94429.35210253
entropy T*S EENTRO = 0.01544107
eigenvalues EBANDS = -10129.12845250
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25670021 eV
energy without entropy = -1957.27214128 energy(sigma->0) = -1957.26184723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 723
total energy-change (2. order) :-0.6519069E-04 (-0.2271585E-06)
number of electron 903.9999368 magnetization
augmentation part 45.5437781 magnetization
Broyden mixing:
rms(total) = 0.20186E-01 rms(broyden)= 0.20186E-01
rms(prec ) = 0.26497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4236
11.8849 5.4558 3.8049 3.8049 2.5852 2.3743 2.3743 2.3945 1.8708 1.1827
1.1827 1.6097 1.3790 1.3790 1.1813 1.1813 1.0713 1.0713 0.9669 0.9669
0.6621 0.6621 0.0797 0.7027 0.7027 0.6833 0.6833 0.6533 0.6533 0.6039
0.0752 0.1723 0.1723 0.3547 0.3547 0.2711 0.2711 0.1551 0.1438 0.3296
0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222290.87581952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.81189722
PAW double counting = 94709.92322539 -94429.08517088
entropy T*S EENTRO = 0.01572974
eigenvalues EBANDS = -10129.04891897
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25676540 eV
energy without entropy = -1957.27249514 energy(sigma->0) = -1957.26200865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.1270694E-02 (-0.1388045E-05)
number of electron 903.9999368 magnetization
augmentation part 45.5553438 magnetization
Broyden mixing:
rms(total) = 0.25486E-01 rms(broyden)= 0.25486E-01
rms(prec ) = 0.33682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4346
11.8023 5.4504 3.9798 3.9798 2.5417 2.5417 2.3999 2.3999 1.9088 1.7281
1.1487 1.1487 0.4911 1.4439 1.4439 1.1079 1.1079 1.1381 1.0033 1.0033
0.6853 0.6853 0.9312 0.9312 0.0206 0.7444 0.7444 0.6792 0.6792 0.6957
0.6240 0.5056 0.5056 0.3265 0.3265 0.1018 0.1296 0.1532 0.3140 0.2199
0.2199 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222292.54121222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.81588391
PAW double counting = 94710.01324088 -94429.17459448
entropy T*S EENTRO = 0.02266381
eigenvalues EBANDS = -10127.39630960
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25803609 eV
energy without entropy = -1957.28069990 energy(sigma->0) = -1957.26559070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9029175E-03 (-0.8370447E-06)
number of electron 903.9999368 magnetization
augmentation part 45.5611122 magnetization
Broyden mixing:
rms(total) = 0.28138E-01 rms(broyden)= 0.28138E-01
rms(prec ) = 0.37266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
11.1875 4.8081 4.1089 4.1089 2.5615 2.5615 2.3940 2.3940 1.0843 1.8140
1.8140 1.1465 1.1465 1.4390 1.4390 1.1197 1.1197 1.2249 0.9974 0.9974
0.6926 0.6926 0.9105 0.9105 0.7378 0.7378 0.6771 0.6771 0.6693 0.6283
0.5703 0.5703 0.3990 0.3990 0.0221 0.0946 0.0946 0.1633 0.3191 0.2764
0.2764 0.2555 0.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222293.54681648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.81877611
PAW double counting = 94710.13475319 -94429.29628520
entropy T*S EENTRO = 0.02651141
eigenvalues EBANDS = -10126.39816966
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25893901 eV
energy without entropy = -1957.28545042 energy(sigma->0) = -1957.26777615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.2147568E-02 (-0.2768438E-05)
number of electron 903.9999367 magnetization
augmentation part 45.5707720 magnetization
Broyden mixing:
rms(total) = 0.32731E-01 rms(broyden)= 0.32731E-01
rms(prec ) = 0.43404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4294
10.8881 4.4843 4.0912 4.0912 2.5672 2.4662 2.4662 2.5447 2.5197 1.7968
1.7968 1.1460 1.1460 1.4497 1.4497 1.1154 1.1154 1.1039 1.1039 1.1026
1.1026 1.0261 1.0261 0.6904 0.6904 0.0077 0.8708 0.7189 0.7189 0.1021
0.1173 0.1513 0.1801 0.3846 0.3846 0.2180 0.2599 0.2599 0.3702 0.6707
0.6707 0.5369 0.6767 0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222295.66020653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.82418848
PAW double counting = 94710.34777525 -94429.50861338
entropy T*S EENTRO = 0.03399705
eigenvalues EBANDS = -10124.30051906
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.26108658 eV
energy without entropy = -1957.29508362 energy(sigma->0) = -1957.27241893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) :-0.4261394E-03 (-0.3568628E-06)
number of electron 903.9999367 magnetization
augmentation part 45.5721392 magnetization
Broyden mixing:
rms(total) = 0.33366E-01 rms(broyden)= 0.33366E-01
rms(prec ) = 0.44267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
9.4749 4.6141 4.6141 2.6106 2.5823 2.5823 2.2448 2.2448 1.2168 1.2168
1.8757 1.8757 1.4602 1.4602 0.3729 0.3729 1.1307 1.1307 1.3206 1.1278
1.1278 0.8098 0.8098 0.6569 0.6569 0.7754 0.0175 0.6769 0.4678 0.4678
0.5942 0.4402 0.4402 0.1332 0.1332 0.1380 0.1771 0.2660 0.2338 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222296.06392566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.82538403
PAW double counting = 94710.44586559 -94429.60654170
entropy T*S EENTRO = 0.03528066
eigenvalues EBANDS = -10123.89986726
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.26151272 eV
energy without entropy = -1957.29679337 energy(sigma->0) = -1957.27327294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.1092725E-02 (-0.6570224E-06)
number of electron 903.9999367 magnetization
augmentation part 45.5752899 magnetization
Broyden mixing:
rms(total) = 0.34768E-01 rms(broyden)= 0.34768E-01
rms(prec ) = 0.46184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
8.9129 4.9630 4.9630 2.6154 2.6154 2.4050 2.2449 2.2449 1.2806 1.2806
0.6644 1.8694 1.8694 1.4270 1.4270 1.2441 1.2441 1.3324 1.1723 1.1723
0.4719 0.4719 0.8004 0.8004 0.6378 0.6378 0.0512 0.7687 0.7687 0.6783
0.5579 0.5579 0.3883 0.3883 0.2740 0.1237 0.1237 0.1306 0.1719 0.2361
0.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222297.12887003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.82910656
PAW double counting = 94710.56372373 -94429.72461313
entropy T*S EENTRO = 0.03844146
eigenvalues EBANDS = -10122.84268565
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.26260544 eV
energy without entropy = -1957.30104691 energy(sigma->0) = -1957.27541926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.4005861E-02 (-0.7564700E-05)
number of electron 903.9999368 magnetization
augmentation part 45.5587617 magnetization
Broyden mixing:
rms(total) = 0.27040E-01 rms(broyden)= 0.27040E-01
rms(prec ) = 0.35856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3786
8.9435 5.0580 5.0580 1.0163 2.5693 2.5693 2.3624 2.3624 2.3652 1.3130
1.3130 1.9213 1.5130 1.5130 1.7492 1.3273 1.3273 1.3034 1.1388 1.1388
0.5817 0.5817 0.8599 0.8599 0.8843 0.5664 0.5664 0.7346 0.7346 0.6713
0.5670 0.5670 0.0281 0.3258 0.3258 0.0824 0.1155 0.1523 0.1356 0.2095
0.2523 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222293.25402244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.81965038
PAW double counting = 94710.08970766 -94429.25350479
entropy T*S EENTRO = 0.02512924
eigenvalues EBANDS = -10126.68785126
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25859958 eV
energy without entropy = -1957.28372882 energy(sigma->0) = -1957.26697600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) : 0.1125725E-02 (-0.2608076E-05)
number of electron 903.9999368 magnetization
augmentation part 45.5503962 magnetization
Broyden mixing:
rms(total) = 0.23007E-01 rms(broyden)= 0.23007E-01
rms(prec ) = 0.30514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
9.3468 5.4647 5.4647 3.3666 2.4592 2.4592 2.4187 2.4187 2.2745 1.9564
1.7056 1.7056 1.2763 1.2763 1.7528 1.2966 1.2966 1.1936 1.1936 1.0941
1.0071 0.8484 0.8484 0.5955 0.5955 0.4318 0.4318 0.7479 0.7479 0.6710
0.5897 0.5897 0.0288 0.3374 0.3374 0.3370 0.3370 0.2522 0.2299 0.1441
0.1441 0.1321 0.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222291.86825583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.81653641
PAW double counting = 94709.60684020 -94428.77255743
entropy T*S EENTRO = 0.01980061
eigenvalues EBANDS = -10128.06212944
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25747386 eV
energy without entropy = -1957.27727447 energy(sigma->0) = -1957.26407406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.5123455E-03 (-0.3067352E-05)
number of electron 903.9999368 magnetization
augmentation part 45.5548414 magnetization
Broyden mixing:
rms(total) = 0.24654E-01 rms(broyden)= 0.24654E-01
rms(prec ) = 0.32953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
8.5511 7.1841 5.0860 5.0860 2.5471 2.5471 2.3949 2.3949 2.2271 1.3344
1.3344 1.9524 1.7195 1.7195 1.8036 1.2652 1.2652 1.1961 1.1961 0.4767
0.4767 0.8123 0.8123 1.0323 1.0323 0.0455 0.8469 0.8469 0.5384 0.5384
0.0867 0.1427 0.1427 0.1337 0.2015 0.2412 0.2576 0.3562 0.3562 0.5705
0.5705 0.7684 0.7684 0.6759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222292.41053780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.81915027
PAW double counting = 94709.53216079 -94428.69968054
entropy T*S EENTRO = 0.02243712
eigenvalues EBANDS = -10127.52380765
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25798620 eV
energy without entropy = -1957.28042332 energy(sigma->0) = -1957.26546524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1146
total energy-change (2. order) : 0.2557057E-02 (-0.1386595E-04)
number of electron 903.9999368 magnetization
augmentation part 45.5181349 magnetization
Broyden mixing:
rms(total) = 0.70705E-02 rms(broyden)= 0.70638E-02
rms(prec ) = 0.94808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
8.0498 7.0244 4.6312 4.6312 2.5426 2.5426 2.3717 2.3025 1.6665 1.6665
2.0644 1.9577 1.8706 1.2665 1.2665 1.3132 1.3132 0.9933 0.9933 0.4777
0.4777 0.9782 0.9782 0.9347 0.8525 0.6764 0.6764 0.7551 0.7551 0.0352
0.4974 0.3204 0.3204 0.3377 0.0989 0.1592 0.1592 0.1546 0.2659 0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222287.77066595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.80792820
PAW double counting = 94708.81416984 -94427.98392539
entropy T*S EENTRO = 0.00247098
eigenvalues EBANDS = -10132.12769844
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25542915 eV
energy without entropy = -1957.25790013 energy(sigma->0) = -1957.25625281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) : 0.1381197E-03 (-0.3841855E-05)
number of electron 903.9999368 magnetization
augmentation part 45.5079870 magnetization
Broyden mixing:
rms(total) = 0.22075E-02 rms(broyden)= 0.22027E-02
rms(prec ) = 0.29749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
8.8377 7.1416 4.5962 4.5962 2.6949 2.5667 1.7521 1.7521 2.3258 2.3258
2.1734 1.9298 1.8173 1.3249 1.3249 1.1162 1.1162 1.4389 0.4817 0.4817
1.2032 1.2032 0.9506 0.9506 0.0372 0.6663 0.6663 0.8058 0.7311 0.6826
0.6826 0.4804 0.0976 0.1651 0.1651 0.1525 0.3214 0.3214 0.3548 0.2194
0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222286.63041032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.80470811
PAW double counting = 94708.99097574 -94428.16055157
entropy T*S EENTRO = -0.00244582
eigenvalues EBANDS = -10133.25985878
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25529103 eV
energy without entropy = -1957.25284521 energy(sigma->0) = -1957.25447575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.1097361E-03 (-0.1492786E-05)
number of electron 903.9999368 magnetization
augmentation part 45.4919453 magnetization
Broyden mixing:
rms(total) = 0.55586E-02 rms(broyden)= 0.55560E-02
rms(prec ) = 0.73719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
8.8668 7.2400 4.5896 4.5896 3.0309 1.8875 1.8875 2.4299 2.2981 2.2981
2.3285 1.9356 1.8315 1.3163 1.3163 1.0919 1.0919 1.4820 0.5516 0.5516
1.2500 1.2500 0.9696 0.9696 0.9261 0.7141 0.7141 0.0359 0.7868 0.6922
0.6922 0.5401 0.5401 0.0982 0.1284 0.3332 0.2592 0.2592 0.1809 0.2155
0.2155 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222285.10373733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.80052309
PAW double counting = 94708.99620497 -94428.16548807
entropy T*S EENTRO = -0.00952932
eigenvalues EBANDS = -10134.77566572
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25540076 eV
energy without entropy = -1957.24587144 energy(sigma->0) = -1957.25222432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) :-0.3071313E-04 (-0.4514139E-06)
number of electron 903.9999368 magnetization
augmentation part 45.4917987 magnetization
Broyden mixing:
rms(total) = 0.56150E-02 rms(broyden)= 0.56149E-02
rms(prec ) = 0.74758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5626
9.2414 6.9084 4.6929 4.6929 3.5260 1.9078 1.9078 2.3356 2.3356 2.3862
2.4149 2.2097 1.9483 1.1968 1.1968 1.5547 1.2691 1.2691 1.3288 1.3288
0.5189 0.5189 1.1004 1.1004 0.0368 0.7092 0.7092 0.8509 0.7693 0.7693
0.6462 0.6462 0.5983 0.5983 0.0908 0.2956 0.2956 0.1570 0.1570 0.1869
0.1869 0.3304 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222285.01762172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.79914482
PAW double counting = 94709.12113998 -94428.28972475
entropy T*S EENTRO = -0.00968247
eigenvalues EBANDS = -10134.86097895
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25543147 eV
energy without entropy = -1957.24574901 energy(sigma->0) = -1957.25220399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3414079E-04 (-0.2629507E-06)
number of electron 903.9999368 magnetization
augmentation part 45.4915544 magnetization
Broyden mixing:
rms(total) = 0.57625E-02 rms(broyden)= 0.57625E-02
rms(prec ) = 0.76631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
8.1971 6.9516 4.5528 4.5528 3.8838 2.0129 2.0129 2.4902 2.3455 2.3216
2.3216 2.1482 1.9474 1.3567 1.3567 1.5603 0.6233 0.6233 1.1052 1.1052
1.3107 1.2505 1.0770 1.0770 0.0332 0.8845 0.8845 0.8145 0.8145 0.6001
0.6001 0.7246 0.7246 0.5680 0.5680 0.1052 0.1139 0.1563 0.3091 0.3091
0.3173 0.2256 0.2500 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222284.94737999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.79776671
PAW double counting = 94709.00807183 -94428.17638542
entropy T*S EENTRO = -0.00979543
eigenvalues EBANDS = -10134.93003493
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25546562 eV
energy without entropy = -1957.24567018 energy(sigma->0) = -1957.25220047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) : 0.2295472E-04 (-0.1791876E-05)
number of electron 903.9999368 magnetization
augmentation part 45.5125246 magnetization
Broyden mixing:
rms(total) = 0.42322E-02 rms(broyden)= 0.42285E-02
rms(prec ) = 0.56890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
5.4617 4.0269 4.0269 3.8809 1.1008 1.1008 2.7353 2.4427 2.4427 2.3235
2.2967 2.0595 1.7485 1.7485 1.6261 1.4684 1.3495 1.3495 0.7997 0.7997
1.2051 1.0183 1.0183 0.9204 0.9204 0.8591 0.7544 0.7544 0.6066 0.0064
0.3670 0.3670 0.4116 0.4116 0.1086 0.2499 0.2499 0.1545 0.1793 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222286.83930545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.80152734
PAW double counting = 94709.22574289 -94428.39298984
entropy T*S EENTRO = -0.00055193
eigenvalues EBANDS = -10133.05215728
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25544266 eV
energy without entropy = -1957.25489073 energy(sigma->0) = -1957.25525868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 705
total energy-change (2. order) : 0.6022780E-04 (-0.4963903E-06)
number of electron 903.9999368 magnetization
augmentation part 45.5038487 magnetization
Broyden mixing:
rms(total) = 0.61717E-03 rms(broyden)= 0.61566E-03
rms(prec ) = 0.65534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
5.9650 4.5072 4.5072 3.7964 3.1497 2.4472 2.4472 2.4253 2.2685 0.9336
0.9336 2.0415 1.5849 1.5849 1.6671 1.6671 1.1660 1.1660 0.8186 0.8186
1.3317 1.3317 1.0413 1.0413 0.8006 0.8006 0.8998 0.8998 0.6951 0.0230
0.5876 0.4849 0.4024 0.4024 0.1136 0.1136 0.3318 0.2941 0.2156 0.2156
0.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222286.06027895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.80007926
PAW double counting = 94709.16781953 -94428.33557665
entropy T*S EENTRO = -0.00444497
eigenvalues EBANDS = -10133.82527227
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25538243 eV
energy without entropy = -1957.25093746 energy(sigma->0) = -1957.25390078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.5452959E-05 (-0.9779913E-07)
number of electron 903.9999368 magnetization
augmentation part 45.5038487 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 192531.86096816
-Hartree energ DENC = -222286.01218011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.79950377
PAW double counting = 94709.12251980 -94428.29015831
entropy T*S EENTRO = -0.00440529
eigenvalues EBANDS = -10133.87295936
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.25538789 eV
energy without entropy = -1957.25098260 energy(sigma->0) = -1957.25391946
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -58.0516 2 -58.0470 3 -58.0475 4 -58.0516 5 -58.0501
6 -58.0493 7 -58.0506 8 -58.0528 9 -58.0489 10 -58.0503
11 -58.0524 12 -58.0484 13 -58.0514 14 -58.0514 15 -58.0479
16 -58.0551 17 -58.0519 18 -58.0511 19 -58.0551 20 -58.0477
21 -58.0512 22 -58.0543 23 -58.0607 24 -58.0578 25 -58.0543
26 -58.0501 27 -58.0573 28 -58.0495 29 -58.0579 30 -58.0585
31 -58.0528 32 -58.0609 33 -58.0582 34 -58.0555 35 -58.0610
36 -58.0517 37 -58.0554 38 -58.0614 39 -58.1010 40 -58.0627
41 -58.0617 42 -58.0612 43 -58.0620 44 -58.0654 45 -58.1014
46 -58.0631 47 -58.0574 48 -58.0641 49 -58.0626 50 -58.0663
51 -58.0647 52 -58.0695 53 -58.0503 54 -58.0501 55 -58.0492
56 -58.0516 57 -58.0518 58 -58.0520 59 -58.0527 60 -58.0522
61 -58.0533 62 -58.0515 63 -58.0528 64 -58.0549 65 -58.0578
66 -58.0519 67 -58.0649 68 -58.0546 69 -58.0511 70 -58.0564
71 -58.0534 72 -58.0650 73 -58.0591 74 -58.0559 75 -58.0573
76 -58.0580 77 -58.0560 78 -58.0620 79 -58.0582 80 -58.0884
81 -58.0775 82 -58.0589 83 -58.0799 84 -58.0608 85 -58.0586
86 -58.0728 87 -58.0601 88 -58.0911 89 -58.0733 90 -58.0621
91 -58.0658 92 -58.0633 93 -58.0613 94 -58.0861 95 -58.0635
96 -58.0870 97 -58.0848 98 -58.0637 99 -58.1024 100 -58.0643
101 -58.0642 102 -58.0789 103 -58.0639 104 -58.0813 105 -58.0472
106 -58.0525 107 -58.0520 108 -58.0477 109 -58.0515 110 -58.0534
111 -58.0528 112 -58.0496 113 -58.0524 114 -58.0499 115 -58.0501
116 -58.0531 117 -58.0509 118 -58.0547 119 -58.0545 120 -58.0522
121 -58.0544 122 -58.0539 123 -58.0519 124 -58.0575 125 -58.0709
126 -58.0559 127 -58.0533 128 -58.0562 129 -58.0550 130 -58.0693
131 -58.0563 132 -58.0533 133 -58.0627 134 -58.0594 135 -58.0688
136 -58.0594 137 -58.0591 138 -58.0808 139 -58.0592 140 -58.0629
141 -58.0836 142 -58.0609 143 -58.0670 144 -58.0619 145 -58.0603
146 -58.0963 147 -58.0623 148 -58.0753 149 -58.0683 150 -58.0626
151 -58.0755 152 -58.0628 153 -58.0631 154 -58.0988 155 -58.0627
156 -58.0880 157 -58.0506 158 -58.0500 159 -58.0508 160 -58.0495
161 -58.0476 162 -58.0510 163 -58.0477 164 -58.0504 165 -58.0504
166 -58.0489 167 -58.0495 168 -58.0495 169 -58.0501 170 -58.0529
171 -58.0513 172 -58.0537 173 -58.0533 174 -58.0499 175 -58.0542
176 -58.0499 177 -58.0538 178 -58.0545 179 -58.0495 180 -58.0564
181 -58.0547 182 -58.0529 183 -58.0559 184 -58.0513 185 -58.0529
186 -58.0579 187 -58.0570 188 -58.0597 189 -58.0578 190 -58.0539
191 -58.0598 192 -58.0533 193 -58.0659 194 -58.0602 195 -58.0552
196 -58.0614 197 -58.0606 198 -58.0565 199 -58.0614 200 -58.0551
201 -58.0580 202 -58.0616 203 -58.0640 204 -58.0624 205 -58.0618
206 -58.0561 207 -58.0628 208 -58.0580 209 -71.9249 210 -69.9075
211 -71.3831 212 -70.4848 213 -71.1131 214 -71.5658 215 -70.2624
216 -71.7603 217 -70.9795
E-fermi : -2.3901 XC(G=0): -2.4903 alpha+bet : -2.0728
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2095 2.00000
2 -22.1008 2.00000
3 -22.0941 2.00000
4 -21.8369 2.00000
5 -21.8357 2.00000
6 -21.7742 2.00000
7 -21.7689 2.00000
8 -21.7287 2.00000
9 -21.7277 2.00000
10 -21.7187 2.00000
11 -21.7106 2.00000
12 -21.4034 2.00000
13 -21.4022 2.00000
14 -21.3918 2.00000
15 -21.3912 2.00000
16 -21.2293 2.00000
17 -21.2242 2.00000
18 -20.8627 2.00000
19 -20.8602 2.00000
20 -20.8576 2.00000
21 -20.8557 2.00000
22 -20.7274 2.00000
23 -20.7233 2.00000
24 -20.6221 2.00000
25 -20.6180 2.00000
26 -20.6139 2.00000
27 -20.6050 2.00000
28 -20.4843 2.00000
29 -20.4804 2.00000
30 -20.3052 2.00000
31 -20.2943 2.00000
32 -20.2895 2.00000
33 -20.2875 2.00000
34 -20.1202 2.00000
35 -20.1190 2.00000
36 -20.1154 2.00000
37 -20.1142 2.00000
38 -19.7708 2.00000
39 -19.7659 2.00000
40 -19.7635 2.00000
41 -19.7601 2.00000
42 -19.5471 2.00000
43 -19.5461 2.00000
44 -19.1892 2.00000
45 -19.1880 2.00000
46 -19.1877 2.00000
47 -19.1860 2.00000
48 -19.0438 2.00000
49 -19.0397 2.00000
50 -19.0381 2.00000
51 -19.0334 2.00000
52 -18.9179 2.00000
53 -18.9173 2.00000
54 -18.8172 2.00000
55 -18.8160 2.00000
56 -18.8069 2.00000
57 -18.8040 2.00000
58 -18.5095 2.00000
59 -18.5087 2.00000
60 -18.4987 2.00000
61 -18.4962 2.00000
62 -18.4397 2.00000
63 -18.4393 2.00000
64 -18.1402 2.00000
65 -18.1383 2.00000
66 -18.1357 2.00000
67 -18.1344 2.00000
68 -18.0940 2.00000
69 -18.0930 2.00000
70 -18.0922 2.00000
71 -18.0917 2.00000
72 -18.0011 2.00000
73 -17.9998 2.00000
74 -17.9954 2.00000
75 -17.9946 2.00000
76 -17.3186 2.00000
77 -17.3173 2.00000
78 -17.3134 2.00000
79 -17.3128 2.00000
80 -17.1986 2.00000
81 -17.1969 2.00000
82 -17.1515 2.00000
83 -17.1501 2.00000
84 -17.1466 2.00000
85 -17.1459 2.00000
86 -16.9215 2.00000
87 -16.9200 2.00000
88 -16.9165 2.00000
89 -16.9150 2.00000
90 -16.8971 2.00000
91 -16.8042 2.00000
92 -16.7913 2.00000
93 -16.5678 2.00000
94 -16.5661 2.00000
95 -16.5633 2.00000
96 -16.5612 2.00000
97 -16.5187 2.00000
98 -16.5057 2.00000
99 -16.0452 2.00000
100 -16.0395 2.00000
101 -15.9216 2.00000
102 -15.9168 2.00000
103 -15.8716 2.00000
104 -15.7831 2.00000
105 -15.7740 2.00000
106 -15.5250 2.00000
107 -15.5154 2.00000
108 -15.4864 2.00000
109 -15.4847 2.00000
110 -15.4766 2.00000
111 -15.4661 2.00000
112 -15.3942 2.00000
113 -15.3903 2.00000
114 -15.1613 2.00000
115 -15.1568 2.00000
116 -15.1308 2.00000
117 -15.1290 2.00000
118 -15.1267 2.00000
119 -15.1264 2.00000
120 -15.0888 2.00000
121 -15.0857 2.00000
122 -15.0830 2.00000
123 -15.0825 2.00000
124 -15.0504 2.00000
125 -15.0433 2.00000
126 -14.5717 2.00000
127 -14.5692 2.00000
128 -14.2056 2.00000
129 -14.2027 2.00000
130 -14.1984 2.00000
131 -14.1899 2.00000
132 -13.9575 2.00000
133 -13.9543 2.00000
134 -13.9518 2.00000
135 -13.9505 2.00000
136 -13.8919 2.00000
137 -13.8905 2.00000
138 -13.8887 2.00000
139 -13.8872 2.00000
140 -13.5875 2.00000
141 -13.5865 2.00000
142 -13.3164 2.00000
143 -13.3159 2.00000
144 -13.2525 2.00000
145 -13.2511 2.00000
146 -13.2442 2.00000
147 -13.2407 2.00000
148 -13.0896 2.00000
149 -13.0879 2.00000
150 -13.0809 2.00000
151 -13.0794 2.00000
152 -13.0602 2.00000
153 -13.0587 2.00000
154 -13.0516 2.00000
155 -13.0480 2.00000
156 -13.0468 2.00000
157 -13.0413 2.00000
158 -12.8758 2.00000
159 -12.8751 2.00000
160 -12.7518 2.00000
161 -12.7460 2.00000
162 -12.7450 2.00000
163 -12.7413 2.00000
164 -12.6174 2.00000
165 -12.6133 2.00000
166 -12.6105 2.00000
167 -12.6091 2.00000
168 -12.4572 2.00000
169 -12.4527 2.00000
170 -12.0558 2.00000
171 -12.0540 2.00000
172 -12.0355 2.00000
173 -12.0328 2.00000
174 -11.5537 2.00000
175 -11.5504 2.00000
176 -11.5500 2.00000
177 -11.5475 2.00000
178 -11.3898 2.00000
179 -11.3883 2.00000
180 -11.3865 2.00000
181 -11.3842 2.00000
182 -11.3268 2.00000
183 -11.3222 2.00000
184 -11.3191 2.00000
185 -11.3171 2.00000
186 -11.1966 2.00000
187 -11.1918 2.00000
188 -11.1690 2.00000
189 -11.1678 2.00000
190 -11.1644 2.00000
191 -11.1620 2.00000
192 -11.0454 2.00000
193 -11.0437 2.00000
194 -11.0425 2.00000
195 -11.0382 2.00000
196 -10.9772 2.00000
197 -10.9767 2.00000
198 -10.7020 2.00000
199 -10.7008 2.00000
200 -10.3525 2.00000
201 -10.3458 2.00000
202 -10.3427 2.00000
203 -10.3401 2.00000
204 -10.3382 2.00000
205 -10.3370 2.00000
206 -10.3336 2.00000
207 -10.3316 2.00000
208 -10.3182 2.00000
209 -10.2837 2.00000
210 -10.2831 2.00000
211 -10.2813 2.00000
212 -10.2787 2.00000
213 -10.1870 2.00000
214 -10.1849 2.00000
215 -10.1192 2.00000
216 -10.1188 2.00000
217 -10.1118 2.00000
218 -10.1071 2.00000
219 -10.0915 2.00000
220 -10.0853 2.00000
221 -9.8997 2.00000
222 -9.8987 2.00000
223 -9.8388 2.00000
224 -9.8353 2.00000
225 -9.8327 2.00000
226 -9.8294 2.00000
227 -9.8041 2.00000
228 -9.8025 2.00000
229 -9.7737 2.00000
230 -9.7732 2.00000
231 -9.7721 2.00000
232 -9.7648 2.00000
233 -9.7315 2.00000
234 -9.7301 2.00000
235 -9.7247 2.00000
236 -9.7217 2.00000
237 -9.6005 2.00000
238 -9.5847 2.00000
239 -9.5733 2.00000
240 -9.5721 2.00000
241 -9.5695 2.00000
242 -9.5657 2.00000
243 -9.4296 2.00000
244 -9.4283 2.00000
245 -9.4227 2.00000
246 -9.4209 2.00000
247 -9.2323 2.00000
248 -9.2278 2.00000
249 -9.2260 2.00000
250 -9.2248 2.00000
251 -9.2233 2.00000
252 -9.2194 2.00000
253 -9.2099 2.00000
254 -9.2068 2.00000
255 -9.1962 2.00000
256 -9.1929 2.00000
257 -9.1584 2.00000
258 -9.1538 2.00000
259 -9.1506 2.00000
260 -9.1480 2.00000
261 -9.1449 2.00000
262 -9.0368 2.00000
263 -9.0324 2.00000
264 -9.0305 2.00000
265 -9.0233 2.00000
266 -9.0207 2.00000
267 -8.9571 2.00000
268 -8.9539 2.00000
269 -8.9422 2.00000
270 -8.9349 2.00000
271 -8.9251 2.00000
272 -8.9234 2.00000
273 -8.9183 2.00000
274 -8.9098 2.00000
275 -8.8428 2.00000
276 -8.8404 2.00000
277 -8.8133 2.00000
278 -8.8109 2.00000
279 -8.8077 2.00000
280 -8.7983 2.00000
281 -8.7772 2.00000
282 -8.7734 2.00000
283 -8.6731 2.00000
284 -8.6696 2.00000
285 -8.6681 2.00000
286 -8.6657 2.00000
287 -8.6370 2.00000
288 -8.4861 2.00000
289 -8.4392 2.00000
290 -8.4374 2.00000
291 -8.4266 2.00000
292 -8.4222 2.00000
293 -8.3586 2.00000
294 -8.3144 2.00000
295 -8.3095 2.00000
296 -8.3030 2.00000
297 -8.2910 2.00000
298 -8.2577 2.00000
299 -8.2550 2.00000
300 -8.2521 2.00000
301 -8.2498 2.00000
302 -8.1839 2.00000
303 -8.1825 2.00000
304 -8.1795 2.00000
305 -8.1756 2.00000
306 -8.1456 2.00000
307 -8.1409 2.00000
308 -8.1320 2.00000
309 -8.1283 2.00000
310 -7.9501 2.00000
311 -7.9412 2.00000
312 -7.9382 2.00000
313 -7.9348 2.00000
314 -7.9327 2.00000
315 -7.9313 2.00000
316 -7.8089 2.00000
317 -7.7491 2.00000
318 -7.7448 2.00000
319 -7.5648 2.00000
320 -7.5632 2.00000
321 -7.5577 2.00000
322 -7.5561 2.00000
323 -7.5340 2.00000
324 -7.3723 2.00000
325 -7.3611 2.00000
326 -7.3562 2.00000
327 -7.3554 2.00000
328 -7.3537 2.00000
329 -7.3477 2.00000
330 -7.3449 2.00000
331 -7.3435 2.00000
332 -7.3373 2.00000
333 -7.3261 2.00000
334 -7.3219 2.00000
335 -7.2058 2.00000
336 -7.2050 2.00000
337 -7.1968 2.00000
338 -7.1916 2.00000
339 -7.1383 2.00000
340 -7.1139 2.00000
341 -7.1137 2.00000
342 -7.0631 2.00000
343 -7.0610 2.00000
344 -6.9654 2.00000
345 -6.9464 2.00000
346 -6.9443 2.00000
347 -6.9381 2.00000
348 -6.9370 2.00000
349 -6.9012 2.00000
350 -6.8964 2.00000
351 -6.6913 2.00000
352 -6.6893 2.00000
353 -6.6881 2.00000
354 -6.6857 2.00000
355 -6.6231 2.00000
356 -6.6170 2.00000
357 -6.6086 2.00000
358 -6.6069 2.00000
359 -6.5975 2.00000
360 -6.5573 2.00000
361 -6.5527 2.00000
362 -6.5523 2.00000
363 -6.5484 2.00000
364 -6.5200 2.00000
365 -6.5192 2.00000
366 -6.5108 2.00000
367 -6.4152 2.00000
368 -6.4085 2.00000
369 -6.4065 2.00000
370 -6.4034 2.00000
371 -6.4003 2.00000
372 -6.3939 2.00000
373 -6.3920 2.00000
374 -6.3869 2.00000
375 -6.3846 2.00000
376 -6.1061 2.00000
377 -6.0872 2.00000
378 -6.0783 2.00000
379 -6.0246 2.00000
380 -6.0231 2.00000
381 -6.0166 2.00000
382 -6.0148 2.00000
383 -5.9417 2.00000
384 -5.8510 2.00000
385 -5.8500 2.00000
386 -5.7766 2.00000
387 -5.7722 2.00000
388 -5.7070 2.00000
389 -5.6755 2.00000
390 -5.6601 2.00000
391 -5.6576 2.00000
392 -5.6558 2.00000
393 -5.6529 2.00000
394 -5.5730 2.00000
395 -5.5687 2.00000
396 -5.5681 2.00000
397 -5.5674 2.00000
398 -5.5662 2.00000
399 -5.5450 2.00000
400 -5.4437 2.00000
401 -5.4426 2.00000
402 -5.4392 2.00000
403 -5.4388 2.00000
404 -5.4020 2.00000
405 -5.3387 2.00000
406 -5.1695 2.00000
407 -4.9312 2.00000
408 -4.9296 2.00000
409 -4.9282 2.00000
410 -4.9271 2.00000
411 -4.9243 2.00000
412 -4.7963 2.00000
413 -4.7866 2.00000
414 -4.7413 2.00000
415 -4.7401 2.00000
416 -4.7384 2.00000
417 -4.7376 2.00000
418 -4.5565 2.00000
419 -4.5541 2.00000
420 -4.5511 2.00000
421 -4.5483 2.00000
422 -4.5420 2.00000
423 -4.5413 2.00000
424 -4.5366 2.00000
425 -4.4584 2.00000
426 -4.4157 2.00000
427 -4.4004 2.00000
428 -4.3918 2.00000
429 -4.2256 2.00000
430 -4.2240 2.00000
431 -4.2221 2.00000
432 -4.2175 2.00000
433 -4.0614 2.00000
434 -3.9095 2.00000
435 -3.8295 2.00000
436 -3.7452 2.00000
437 -3.7415 2.00000
438 -3.5969 2.00000
439 -3.4429 2.00000
440 -3.3047 2.00000
441 -3.2791 2.00000
442 -3.2708 2.00000
443 -3.1542 2.00000
444 -3.1112 2.00000
445 -3.0734 2.00002
446 -3.0098 2.00011
447 -2.8897 2.00234
448 -2.8436 2.00614
449 -2.8425 2.00628
450 -2.6152 2.06745
451 -2.5472 1.97230
452 -2.4090 1.15890
453 -2.3483 0.65430
454 -2.2877 0.24672
455 -2.2379 0.04108
456 -2.2355 0.03415
457 -2.1609 -0.06880
458 -2.1252 -0.06824
459 -2.0741 -0.04798
460 -1.9030 -0.00307
461 -1.8715 -0.00151
462 -1.7798 -0.00014
463 -1.7148 -0.00002
464 -1.7118 -0.00002
465 -1.6870 -0.00001
466 -1.6062 -0.00000
467 -1.5962 -0.00000
468 -1.5117 -0.00000
469 -1.4586 -0.00000
470 -1.4414 -0.00000
471 -1.4025 -0.00000
472 -1.3786 -0.00000
473 -1.3720 -0.00000
474 -1.3147 -0.00000
475 -1.1468 -0.00000
476 -1.0423 -0.00000
477 -1.0186 -0.00000
478 -1.0144 -0.00000
479 -1.0127 -0.00000
480 -1.0098 -0.00000
481 -0.9424 -0.00000
482 -0.8111 -0.00000
483 -0.7514 -0.00000
484 -0.7420 -0.00000
485 -0.7366 -0.00000
486 -0.7350 -0.00000
487 -0.6915 -0.00000
488 -0.6665 -0.00000
489 -0.6530 -0.00000
490 -0.6518 -0.00000
491 -0.6470 -0.00000
492 -0.4084 -0.00000
493 -0.4058 -0.00000
494 -0.4017 -0.00000
495 -0.3952 -0.00000
496 -0.3774 -0.00000
497 -0.3724 -0.00000
498 -0.2707 -0.00000
499 0.2219 -0.00000
500 0.2332 -0.00000
501 0.2492 -0.00000
502 0.2523 -0.00000
503 0.2784 -0.00000
504 0.2937 -0.00000
505 0.2974 -0.00000
506 0.3037 -0.00000
507 0.3539 -0.00000
508 0.3544 -0.00000
509 0.3837 -0.00000
510 0.3843 -0.00000
511 0.3894 -0.00000
512 0.3947 -0.00000
513 0.3979 -0.00000
514 0.4293 -0.00000
515 0.4338 -0.00000
516 0.5039 -0.00000
517 0.5045 -0.00000
518 0.5140 -0.00000
519 0.5256 -0.00000
520 0.5312 -0.00000
521 0.5381 -0.00000
522 0.5411 -0.00000
523 0.8329 -0.00000
524 0.8903 -0.00000
525 0.9506 -0.00000
526 0.9780 -0.00000
527 1.0049 -0.00000
528 1.0228 -0.00000
529 1.0753 -0.00000
530 1.1179 -0.00000
531 1.1301 -0.00000
532 1.1802 -0.00000
533 1.2904 -0.00000
534 1.3232 -0.00000
535 1.3854 -0.00000
536 1.4065 -0.00000
537 1.4305 -0.00000
538 1.4747 -0.00000
539 1.4784 -0.00000
540 1.4920 -0.00000
541 1.5317 -0.00000
542 1.5359 -0.00000
543 1.5443 -0.00000
544 1.5489 -0.00000
545 1.5567 -0.00000
546 1.6446 -0.00000
547 1.6762 -0.00000
548 1.7172 -0.00000
549 1.7226 -0.00000
550 1.7568 -0.00000
551 1.7909 -0.00000
552 1.8192 -0.00000
553 1.8294 -0.00000
554 1.8348 -0.00000
555 1.8364 -0.00000
556 1.8396 -0.00000
557 1.8444 -0.00000
558 1.8468 -0.00000
559 1.8755 -0.00000
560 1.9241 -0.00000
561 2.0527 -0.00000
--------------------------------------------------------------------------------------------------------
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
10.209 13.576 0.000 0.000 0.000 -0.000 -0.001 -0.000
13.576 18.052 0.000 0.000 0.000 -0.000 -0.001 -0.000
0.000 0.000 -4.341 0.000 -0.000 8.491 -0.000 0.000
0.000 0.000 0.000 -4.334 -0.001 -0.000 8.482 0.002
0.000 0.000 -0.000 -0.001 -4.341 0.000 0.002 8.491
-0.000 -0.000 8.491 -0.000 0.000 -18.746 0.000 -0.000
-0.001 -0.001 -0.000 8.482 0.002 0.000 -18.737 -0.003
-0.000 -0.000 0.000 0.002 8.491 -0.000 -0.003 -18.745
total augmentation occupancy for first ion, spin component: 1
8.263 -3.687 0.004 0.151 -0.014 0.001 0.024 -0.002
-3.687 1.702 -0.002 -0.089 0.007 -0.000 -0.013 0.001
0.004 -0.002 1.820 -0.007 0.001 0.172 -0.001 0.000
0.151 -0.089 -0.007 1.220 0.029 -0.001 0.078 0.006
-0.014 0.007 0.001 0.029 1.835 0.000 0.006 0.173
0.001 -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 218174.58392-65864.55043 40221.56451 -323.66833 -395.32467 270.56973
Hartree216094.65961-50024.94173 56215.58159 -202.17451 -326.79688 211.15832
E(xc) -3429.20066 -3487.43530 -3487.36008 1.37372 1.15464 -0.40931
Local ************105077.43716************ 511.81899 710.29739 -471.99748
n-local -675.66115 -635.40579 -633.42395 -5.69553 -6.23224 4.92064
augment 331.36097 328.64516 336.80365 4.76136 4.58917 -4.49647
Kinetic 13418.13016 14205.48819 14255.56775 9.41961 4.42883 -8.07848
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 67.4558895 -15.0077132 -29.7742375 -4.1646828 -7.8837552 1.6669436
in kB 9.6324685 -2.1430497 -4.2516585 -0.5947024 -1.1257731 0.2380338
external PRESSURE = 1.0792534 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
-----------------------------------------------------------------------------------------------
-.266E+00 0.133E+02 0.320E+03 0.240E+00 -.133E+02 -.321E+03 0.291E-01 -.212E-02 0.216E+00 -.318E-03 -.144E-03 0.160E-03
-.109E+01 -.683E+00 -.320E+03 0.108E+01 0.689E+00 0.320E+03 0.318E-01 -.730E-02 -.218E+00 -.297E-03 -.144E-03 -.155E-03
0.153E+01 -.295E+00 -.320E+03 -.152E+01 0.293E+00 0.321E+03 -.383E-01 -.854E-02 -.219E+00 0.288E-03 -.139E-03 -.154E-03
0.198E+01 0.129E+02 0.321E+03 -.195E+01 -.129E+02 -.321E+03 -.256E-01 0.967E-02 0.215E+00 0.304E-03 -.132E-03 0.156E-03
0.200E+01 -.900E+02 0.315E+03 -.198E+01 0.901E+02 -.315E+03 -.280E-01 -.356E-01 0.211E+00 0.277E-03 -.291E-03 0.148E-03
0.180E+01 0.102E+03 -.314E+03 -.177E+01 -.102E+03 0.314E+03 -.223E-01 0.494E-01 -.212E+00 0.293E-03 0.232E-04 -.175E-03
-.384E+00 -.101E+03 -.311E+03 0.358E+00 0.101E+03 0.311E+03 0.141E-01 -.893E-01 -.168E+00 -.266E-03 -.359E-03 -.143E-03
-.448E+00 0.116E+03 0.313E+03 0.426E+00 -.116E+03 -.313E+03 0.303E-01 0.377E-01 0.212E+00 -.284E-03 0.306E-04 0.163E-03
-.478E+00 0.102E+03 -.313E+03 0.451E+00 -.102E+03 0.313E+03 0.204E-01 0.331E-01 -.206E+00 -.263E-03 0.320E-04 -.180E-03
-.187E+00 -.892E+02 0.315E+03 0.162E+00 0.893E+02 -.315E+03 0.376E-01 -.403E-01 0.220E+00 -.268E-03 -.287E-03 0.149E-03
0.179E+01 0.115E+03 0.313E+03 -.177E+01 -.115E+03 -.313E+03 -.387E-01 0.425E-01 0.208E+00 0.278E-03 0.272E-04 0.157E-03
0.202E+01 -.102E+03 -.312E+03 -.198E+01 0.102E+03 0.312E+03 -.204E-01 -.572E-01 -.211E+00 0.269E-03 -.326E-03 -.151E-03
0.811E+00 -.182E+03 0.295E+03 -.835E+00 0.182E+03 -.295E+03 0.250E-01 -.970E-01 0.198E+00 -.323E-03 -.494E-03 0.137E-03
-.647E+00 0.199E+03 -.294E+03 0.622E+00 -.199E+03 0.295E+03 0.348E-01 0.825E-01 -.197E+00 -.254E-03 0.167E-03 -.190E-03
0.202E+01 -.197E+03 -.292E+03 -.200E+01 0.197E+03 0.292E+03 -.303E-01 -.976E-01 -.198E+00 0.254E-03 -.434E-03 -.159E-03
0.241E+01 0.210E+03 0.292E+03 -.240E+01 -.210E+03 -.292E+03 -.332E-01 0.958E-01 0.200E+00 0.250E-03 0.203E-03 0.175E-03
0.160E+01 0.199E+03 -.294E+03 -.158E+01 -.199E+03 0.295E+03 -.263E-01 0.862E-01 -.193E+00 0.265E-03 0.169E-03 -.185E-03
0.304E+01 -.183E+03 0.295E+03 -.301E+01 0.183E+03 -.295E+03 -.233E-01 -.870E-01 0.199E+00 0.239E-03 -.456E-03 0.145E-03
-.454E+00 0.209E+03 0.292E+03 0.440E+00 -.210E+03 -.292E+03 0.382E-01 0.951E-01 0.203E+00 -.276E-03 0.218E-03 0.179E-03
0.530E-01 -.197E+03 -.291E+03 -.703E-01 0.197E+03 0.291E+03 0.299E-01 -.968E-01 -.199E+00 -.298E-03 -.448E-03 -.157E-03
0.263E+01 -.266E+03 0.259E+03 -.261E+01 0.267E+03 -.260E+03 -.216E-01 -.122E+00 0.184E+00 0.279E-03 -.559E-03 0.178E-03
0.267E+01 0.281E+03 -.259E+03 -.266E+01 -.281E+03 0.259E+03 -.353E-01 0.133E+00 -.176E+00 0.283E-03 0.342E-03 -.179E-03
0.381E+00 -.274E+03 -.256E+03 -.363E+00 0.274E+03 0.256E+03 -.905E-02 -.172E+00 -.158E+00 -.372E-03 -.686E-03 -.123E-03
0.146E-01 0.291E+03 0.253E+03 -.438E-01 -.291E+03 -.253E+03 0.331E-01 0.137E+00 0.174E+00 -.319E-03 0.346E-03 0.179E-03
-.261E+00 0.281E+03 -.259E+03 0.246E+00 -.281E+03 0.259E+03 0.370E-01 0.137E+00 -.176E+00 -.311E-03 0.373E-03 -.168E-03
0.128E+01 -.264E+03 0.259E+03 -.132E+01 0.264E+03 -.259E+03 0.335E-01 -.122E+00 0.170E+00 -.336E-03 -.604E-03 0.162E-03
0.202E+01 0.291E+03 0.253E+03 -.200E+01 -.291E+03 -.253E+03 -.299E-01 0.139E+00 0.173E+00 0.292E-03 0.332E-03 0.175E-03
0.441E+01 -.275E+03 -.254E+03 -.438E+01 0.275E+03 0.255E+03 -.616E-01 -.143E+00 -.168E+00 0.231E-03 -.615E-03 -.147E-03
0.357E+01 -.321E+03 0.205E+03 -.364E+01 0.321E+03 -.205E+03 0.300E-01 -.107E+00 0.168E+00 -.369E-03 -.857E-03 0.180E-03
0.300E+00 0.347E+03 -.205E+03 -.332E+00 -.347E+03 0.205E+03 0.349E-01 0.171E+00 -.138E+00 -.300E-03 0.480E-03 -.165E-03
0.372E+01 -.340E+03 -.200E+03 -.370E+01 0.340E+03 0.200E+03 -.521E-01 -.173E+00 -.142E+00 0.263E-03 -.734E-03 -.147E-03
0.341E+01 0.353E+03 0.197E+03 -.340E+01 -.354E+03 -.197E+03 -.299E-01 0.174E+00 0.138E+00 0.230E-03 0.526E-03 0.160E-03
0.215E+01 0.348E+03 -.205E+03 -.212E+01 -.348E+03 0.205E+03 -.269E-01 0.169E+00 -.141E+00 0.283E-03 0.456E-03 -.174E-03
0.594E+01 -.326E+03 0.204E+03 -.591E+01 0.326E+03 -.204E+03 -.249E-01 -.137E+00 0.143E+00 0.151E-03 -.787E-03 0.193E-03
0.468E+00 0.353E+03 0.197E+03 -.487E+00 -.353E+03 -.197E+03 0.416E-01 0.174E+00 0.143E+00 -.322E-03 0.566E-03 0.166E-03
0.277E+01 -.337E+03 -.199E+03 -.277E+01 0.338E+03 0.199E+03 0.295E-01 -.192E+00 -.128E+00 -.371E-03 -.768E-03 -.146E-03
0.487E+01 -.378E+03 0.135E+03 -.489E+01 0.378E+03 -.135E+03 -.515E-01 -.211E+00 0.103E+00 0.233E-03 -.848E-03 0.171E-03
0.377E+01 0.392E+03 -.135E+03 -.375E+01 -.392E+03 0.135E+03 -.357E-01 0.199E+00 -.102E+00 0.201E-03 0.618E-03 -.131E-03
0.283E+01 -.377E+03 -.127E+03 -.267E+01 0.377E+03 0.127E+03 0.460E-01 0.307E+00 -.154E+00 -.459E-03 -.101E-02 -.144E-03
0.819E+00 0.397E+03 0.123E+03 -.839E+00 -.397E+03 -.123E+03 0.441E-01 0.208E+00 0.777E-01 -.314E-03 0.632E-03 0.118E-03
0.894E+00 0.391E+03 -.135E+03 -.914E+00 -.391E+03 0.135E+03 0.346E-01 0.200E+00 -.100E+00 -.323E-03 0.668E-03 -.131E-03
0.304E+01 -.374E+03 0.135E+03 -.300E+01 0.374E+03 -.135E+03 0.581E-01 -.102E+00 0.114E+00 -.397E-03 -.889E-03 0.175E-03
0.281E+01 0.398E+03 0.123E+03 -.280E+01 -.398E+03 -.123E+03 -.361E-01 0.209E+00 0.749E-01 0.232E-03 0.596E-03 0.120E-03
0.791E+01 -.378E+03 -.126E+03 -.794E+01 0.378E+03 0.127E+03 -.129E+00 -.184E+00 -.731E-01 0.114E-03 -.923E-03 -.137E-03
0.398E+01 -.396E+03 0.488E+02 -.391E+01 0.396E+03 -.486E+02 0.198E-01 0.150E+00 0.126E+00 -.533E-03 -.109E-02 0.616E-04
0.104E+01 0.416E+03 -.513E+02 -.106E+01 -.417E+03 0.513E+02 0.403E-01 0.231E+00 -.262E-01 -.349E-03 0.672E-03 -.423E-04
0.604E+01 -.405E+03 -.414E+02 -.609E+01 0.406E+03 0.414E+02 -.997E-01 -.228E+00 -.398E-01 0.258E-03 -.930E-03 -.785E-04
0.422E+01 0.417E+03 0.379E+02 -.419E+01 -.417E+03 -.380E+02 -.322E-01 0.229E+00 0.248E-01 0.219E-03 0.711E-03 0.553E-04
0.299E+01 0.417E+03 -.511E+02 -.297E+01 -.418E+03 0.511E+02 -.433E-01 0.232E+00 -.317E-01 0.261E-03 0.634E-03 -.555E-04
0.886E+01 -.404E+03 0.508E+02 -.870E+01 0.404E+03 -.508E+02 0.470E-01 -.475E+00 0.778E-01 0.163E-03 -.997E-03 0.711E-04
0.157E+01 0.415E+03 0.378E+02 -.160E+01 -.416E+03 -.378E+02 0.359E-01 0.231E+00 0.271E-01 -.370E-03 0.776E-03 0.563E-04
0.367E+01 -.403E+03 -.421E+02 -.356E+01 0.403E+03 0.421E+02 0.837E-01 -.172E+00 -.909E-01 -.401E-03 -.964E-03 -.760E-04
-.168E+01 0.132E+02 0.319E+03 0.165E+01 -.132E+02 -.319E+03 0.198E-01 -.658E-02 0.209E+00 -.304E-03 -.177E-03 0.164E-03
-.625E+00 0.219E+00 -.319E+03 0.619E+00 -.198E+00 0.319E+03 0.295E-01 0.283E-02 -.211E+00 -.311E-03 -.144E-03 -.165E-03
0.263E+01 -.750E+00 -.318E+03 -.263E+01 0.792E+00 0.319E+03 -.382E-01 -.512E-02 -.217E+00 0.308E-03 -.156E-03 -.163E-03
0.113E+01 0.136E+02 0.320E+03 -.110E+01 -.135E+02 -.320E+03 -.245E-01 0.891E-02 0.217E+00 0.292E-03 -.166E-03 0.166E-03
0.239E+01 -.884E+02 0.315E+03 -.238E+01 0.884E+02 -.315E+03 -.466E-01 -.312E-01 0.224E+00 0.238E-03 -.323E-03 0.148E-03
0.183E+01 0.102E+03 -.314E+03 -.181E+01 -.102E+03 0.314E+03 -.281E-01 0.383E-01 -.209E+00 0.267E-03 0.420E-04 -.189E-03
-.105E+01 -.100E+03 -.315E+03 0.104E+01 0.100E+03 0.315E+03 0.579E-01 -.269E-01 -.271E+00 -.280E-03 -.361E-03 -.150E-03
-.107E+01 0.115E+03 0.313E+03 0.106E+01 -.115E+03 -.313E+03 0.319E-01 0.358E-01 0.209E+00 -.282E-03 0.294E-04 0.184E-03
-.986E+00 0.103E+03 -.315E+03 0.963E+00 -.103E+03 0.315E+03 0.243E-01 0.564E-01 -.215E+00 -.287E-03 0.439E-04 -.191E-03
-.834E+00 -.879E+02 0.314E+03 0.825E+00 0.879E+02 -.314E+03 0.318E-01 -.300E-01 0.213E+00 -.307E-03 -.348E-03 0.144E-03
0.195E+01 0.115E+03 0.313E+03 -.194E+01 -.115E+03 -.313E+03 -.399E-01 0.440E-01 0.210E+00 0.265E-03 0.449E-04 0.178E-03
0.272E+01 -.101E+03 -.312E+03 -.273E+01 0.101E+03 0.312E+03 -.195E-01 -.640E-01 -.198E+00 0.256E-03 -.372E-03 -.149E-03
-.226E+01 -.180E+03 0.295E+03 0.226E+01 0.180E+03 -.295E+03 0.260E-01 -.932E-01 0.203E+00 -.278E-03 -.575E-03 0.133E-03
-.781E+00 0.198E+03 -.294E+03 0.770E+00 -.198E+03 0.295E+03 0.344E-01 0.836E-01 -.190E+00 -.279E-03 0.203E-03 -.195E-03
0.280E+01 -.195E+03 -.290E+03 -.275E+01 0.195E+03 0.291E+03 -.283E-02 -.910E-01 -.183E+00 0.243E-03 -.524E-03 -.140E-03
0.160E+01 0.209E+03 0.292E+03 -.159E+01 -.209E+03 -.292E+03 -.336E-01 0.965E-01 0.198E+00 0.253E-03 0.231E-03 0.188E-03
0.229E+01 0.198E+03 -.294E+03 -.228E+01 -.198E+03 0.294E+03 -.311E-01 0.838E-01 -.195E+00 0.259E-03 0.200E-03 -.190E-03
0.189E+01 -.180E+03 0.295E+03 -.187E+01 0.180E+03 -.296E+03 -.450E-01 -.815E-01 0.217E+00 0.218E-03 -.549E-03 0.141E-03
-.184E+01 0.209E+03 0.292E+03 0.182E+01 -.209E+03 -.292E+03 0.373E-01 0.968E-01 0.206E+00 -.270E-03 0.238E-03 0.182E-03
0.965E+00 -.193E+03 -.291E+03 -.108E+01 0.193E+03 0.292E+03 0.311E-01 -.655E-01 -.183E+00 -.266E-03 -.547E-03 -.143E-03
0.397E+01 -.260E+03 0.258E+03 -.391E+01 0.260E+03 -.258E+03 -.319E-01 -.104E+00 0.175E+00 0.214E-03 -.692E-03 0.157E-03
0.191E+01 0.280E+03 -.259E+03 -.190E+01 -.280E+03 0.259E+03 -.419E-01 0.137E+00 -.177E+00 0.270E-03 0.403E-03 -.169E-03
-.275E+01 -.271E+03 -.255E+03 0.282E+01 0.271E+03 0.255E+03 0.186E+00 0.785E-01 -.312E+00 -.297E-03 -.755E-03 -.111E-03
-.607E+00 0.289E+03 0.254E+03 0.578E+00 -.290E+03 -.254E+03 0.355E-01 0.137E+00 0.175E+00 -.308E-03 0.424E-03 0.178E-03
-.173E+01 0.280E+03 -.259E+03 0.172E+01 -.280E+03 0.259E+03 0.342E-01 0.138E+00 -.173E+00 -.308E-03 0.412E-03 -.164E-03
0.183E+01 -.259E+03 0.260E+03 -.192E+01 0.259E+03 -.260E+03 0.145E-01 -.910E-01 0.166E+00 -.371E-03 -.742E-03 0.163E-03
0.247E+01 0.290E+03 0.253E+03 -.244E+01 -.290E+03 -.254E+03 -.281E-01 0.137E+00 0.171E+00 0.281E-03 0.402E-03 0.179E-03
0.472E+01 -.275E+03 -.256E+03 -.491E+01 0.275E+03 0.256E+03 -.547E-01 0.236E+00 -.193E-01 0.267E-03 -.770E-03 -.109E-03
-.366E+01 -.325E+03 0.210E+03 0.374E+01 0.325E+03 -.210E+03 0.100E+00 0.276E-01 0.238E+00 -.267E-03 -.976E-03 0.189E-03
-.355E+00 0.345E+03 -.206E+03 0.329E+00 -.345E+03 0.206E+03 0.344E-01 0.169E+00 -.137E+00 -.309E-03 0.583E-03 -.144E-03
0.368E+01 -.337E+03 -.203E+03 -.321E+01 0.337E+03 0.203E+03 0.305E-02 -.161E-02 0.487E-01 0.180E-03 -.940E-03 -.104E-03
0.196E+01 0.351E+03 0.197E+03 -.195E+01 -.351E+03 -.197E+03 -.323E-01 0.175E+00 0.136E+00 0.250E-03 0.641E-03 0.148E-03
0.279E+01 0.345E+03 -.206E+03 -.276E+01 -.346E+03 0.206E+03 -.287E-01 0.170E+00 -.143E+00 0.248E-03 0.553E-03 -.150E-03
0.450E+01 -.324E+03 0.209E+03 -.457E+01 0.324E+03 -.209E+03 -.126E+00 0.470E-01 0.227E+00 0.179E-03 -.962E-03 0.188E-03
-.206E+01 0.352E+03 0.197E+03 0.205E+01 -.352E+03 -.197E+03 0.415E-01 0.178E+00 0.143E+00 -.280E-03 0.642E-03 0.151E-03
0.258E+00 -.353E+03 -.218E+03 -.404E+00 0.354E+03 0.218E+03 -.151E+00 -.109E+01 -.859E+00 -.338E-03 -.101E-02 -.791E-04
0.784E+01 -.364E+03 0.133E+03 -.766E+01 0.364E+03 -.133E+03 0.626E-01 0.663E-01 0.133E+00 0.120E-03 -.105E-02 0.149E-03
0.206E+01 0.389E+03 -.135E+03 -.204E+01 -.389E+03 0.135E+03 -.430E-01 0.199E+00 -.102E+00 0.217E-03 0.756E-03 -.111E-03
-.372E+01 -.361E+03 -.127E+03 0.363E+01 0.362E+03 0.127E+03 -.470E-01 -.137E+00 -.258E+00 -.284E-03 -.121E-02 -.277E-04
-.186E+00 0.393E+03 0.124E+03 0.168E+00 -.394E+03 -.124E+03 0.464E-01 0.209E+00 0.767E-01 -.310E-03 0.792E-03 0.107E-03
-.217E+01 0.389E+03 -.135E+03 0.215E+01 -.389E+03 0.135E+03 0.335E-01 0.200E+00 -.101E+00 -.265E-03 0.761E-03 -.120E-03
0.251E+01 -.373E+03 0.141E+03 -.256E+01 0.373E+03 -.141E+03 0.533E-01 -.541E+00 0.439E+00 -.392E-03 -.114E-02 0.127E-03
0.375E+01 0.394E+03 0.124E+03 -.373E+01 -.394E+03 -.124E+03 -.358E-01 0.205E+00 0.756E-01 0.191E-03 0.742E-03 0.118E-03
0.334E+01 -.361E+03 -.127E+03 -.314E+01 0.361E+03 0.127E+03 0.167E+00 0.187E+00 0.222E+00 0.208E-03 -.119E-02 -.201E-04
-.425E+01 -.378E+03 0.476E+02 0.411E+01 0.378E+03 -.475E+02 -.189E-01 0.649E-01 0.886E-01 -.343E-03 -.130E-02 -.174E-05
-.702E-01 0.412E+03 -.517E+02 0.536E-01 -.413E+03 0.518E+02 0.394E-01 0.232E+00 -.277E-01 -.349E-03 0.845E-03 -.337E-04
0.107E+02 -.420E+03 -.451E+02 -.107E+02 0.420E+03 0.451E+02 -.363E-01 -.148E+01 -.294E+00 0.722E-05 -.118E-02 -.788E-04
0.205E+01 0.413E+03 0.380E+02 -.203E+01 -.414E+03 -.380E+02 -.365E-01 0.228E+00 0.238E-01 0.254E-03 0.878E-03 0.536E-04
0.402E+01 0.414E+03 -.515E+02 -.400E+01 -.414E+03 0.515E+02 -.468E-01 0.231E+00 -.296E-01 0.205E-03 0.791E-03 -.417E-04
0.480E+01 -.381E+03 0.491E+02 -.464E+01 0.381E+03 -.492E+02 0.166E+00 -.261E+00 0.108E+00 0.230E-03 -.126E-02 -.224E-04
-.222E+01 0.413E+03 0.377E+02 0.220E+01 -.414E+03 -.378E+02 0.349E-01 0.233E+00 0.243E-01 -.288E-03 0.888E-03 0.512E-04
0.256E+01 -.379E+03 -.412E+02 -.292E+01 0.379E+03 0.411E+02 -.388E-01 0.319E+00 0.142E-01 -.425E-03 -.125E-02 -.660E-04
-.191E+01 0.129E+02 0.319E+03 0.188E+01 -.129E+02 -.319E+03 0.215E-01 0.394E-03 0.213E+00 -.287E-03 -.164E-03 0.152E-03
-.211E+01 0.320E+00 -.322E+03 0.210E+01 -.297E+00 0.322E+03 0.424E-01 0.672E-02 -.226E+00 -.293E-03 -.121E-03 -.167E-03
0.115E+01 0.572E+00 -.322E+03 -.113E+01 -.574E+00 0.322E+03 -.440E-01 0.888E-02 -.225E+00 0.291E-03 -.150E-03 -.170E-03
0.405E+00 0.127E+02 0.318E+03 -.381E+00 -.127E+02 -.318E+03 -.224E-01 -.133E-01 0.202E+00 0.310E-03 -.174E-03 0.154E-03
0.603E+00 -.876E+02 0.313E+03 -.590E+00 0.877E+02 -.313E+03 -.341E-01 -.326E-01 0.218E+00 0.262E-03 -.371E-03 0.139E-03
0.346E+00 0.103E+03 -.315E+03 -.320E+00 -.103E+03 0.315E+03 -.256E-01 0.413E-01 -.209E+00 0.296E-03 0.481E-04 -.177E-03
-.248E+01 -.102E+03 -.314E+03 0.246E+01 0.102E+03 0.314E+03 0.304E-01 -.514E-01 -.209E+00 -.269E-03 -.330E-03 -.144E-03
-.224E+01 0.114E+03 0.312E+03 0.223E+01 -.114E+03 -.312E+03 0.294E-01 0.359E-01 0.212E+00 -.283E-03 0.206E-04 0.175E-03
-.198E+01 0.103E+03 -.315E+03 0.196E+01 -.103E+03 0.315E+03 0.262E-01 0.518E-01 -.210E+00 -.268E-03 0.507E-04 -.168E-03
-.272E+01 -.882E+02 0.312E+03 0.271E+01 0.883E+02 -.312E+03 0.344E-01 -.422E-01 0.210E+00 -.264E-03 -.346E-03 0.142E-03
0.860E+00 0.115E+03 0.312E+03 -.848E+00 -.115E+03 -.312E+03 -.359E-01 0.380E-01 0.203E+00 0.266E-03 0.319E-04 0.179E-03
-.197E-01 -.101E+03 -.314E+03 0.431E-01 0.101E+03 0.314E+03 -.241E-01 -.653E-01 -.204E+00 0.292E-03 -.331E-03 -.146E-03
-.324E+01 -.182E+03 0.294E+03 0.323E+01 0.182E+03 -.294E+03 0.428E-01 -.922E-01 0.211E+00 -.228E-03 -.477E-03 0.153E-03
-.212E+01 0.199E+03 -.295E+03 0.211E+01 -.199E+03 0.295E+03 0.368E-01 0.964E-01 -.196E+00 -.268E-03 0.209E-03 -.190E-03
-.833E+00 -.193E+03 -.292E+03 0.927E+00 0.193E+03 0.292E+03 -.328E-01 -.481E-01 -.199E+00 0.292E-03 -.551E-03 -.128E-03
0.458E+00 0.209E+03 0.291E+03 -.442E+00 -.209E+03 -.292E+03 -.350E-01 0.958E-01 0.201E+00 0.267E-03 0.209E-03 0.179E-03
0.105E+01 0.199E+03 -.295E+03 -.103E+01 -.199E+03 0.295E+03 -.345E-01 0.899E-01 -.195E+00 0.242E-03 0.214E-03 -.193E-03
-.115E+00 -.181E+03 0.293E+03 0.108E+00 0.181E+03 -.293E+03 -.180E-01 -.985E-01 0.171E+00 0.316E-03 -.516E-03 0.144E-03
-.239E+01 0.209E+03 0.291E+03 0.238E+01 -.209E+03 -.292E+03 0.337E-01 0.937E-01 0.204E+00 -.251E-03 0.203E-03 0.171E-03
-.237E+01 -.195E+03 -.292E+03 0.232E+01 0.195E+03 0.292E+03 0.124E-01 -.739E-01 -.173E+00 -.234E-03 -.534E-03 -.130E-03
-.180E+01 -.260E+03 0.261E+03 0.194E+01 0.260E+03 -.262E+03 -.239E-01 -.876E-01 0.173E+00 0.314E-03 -.761E-03 0.167E-03
0.239E+00 0.281E+03 -.259E+03 -.223E+00 -.281E+03 0.259E+03 -.378E-01 0.133E+00 -.175E+00 0.298E-03 0.379E-03 -.175E-03
-.495E+01 -.276E+03 -.255E+03 0.497E+01 0.276E+03 0.255E+03 0.277E-01 -.137E+00 -.174E+00 -.229E-03 -.687E-03 -.121E-03
-.254E+01 0.290E+03 0.254E+03 0.251E+01 -.290E+03 -.254E+03 0.319E-01 0.137E+00 0.175E+00 -.279E-03 0.409E-03 0.173E-03
-.269E+01 0.281E+03 -.259E+03 0.267E+01 -.282E+03 0.259E+03 0.355E-01 0.138E+00 -.177E+00 -.269E-03 0.373E-03 -.166E-03
-.338E+01 -.261E+03 0.259E+03 0.327E+01 0.261E+03 -.260E+03 0.216E-02 -.111E+00 0.119E+00 -.210E-03 -.721E-03 0.181E-03
0.505E+00 0.289E+03 0.254E+03 -.479E+00 -.289E+03 -.254E+03 -.310E-01 0.136E+00 0.169E+00 0.306E-03 0.429E-03 0.173E-03
-.994E+00 -.273E+03 -.256E+03 0.994E+00 0.274E+03 0.256E+03 -.633E-01 -.130E+00 -.223E+00 0.333E-03 -.742E-03 -.102E-03
-.711E+01 -.330E+03 0.208E+03 0.717E+01 0.330E+03 -.208E+03 0.108E+00 -.156E+00 0.175E+00 -.144E-03 -.811E-03 0.200E-03
-.282E+01 0.345E+03 -.205E+03 0.280E+01 -.345E+03 0.205E+03 0.315E-01 0.170E+00 -.140E+00 -.259E-03 0.572E-03 -.151E-03
-.768E+00 -.330E+03 -.201E+03 0.797E+00 0.330E+03 0.201E+03 -.476E-01 -.962E-01 -.401E+00 0.312E-03 -.102E-02 -.571E-04
-.492E+00 0.353E+03 0.197E+03 0.512E+00 -.353E+03 -.197E+03 -.314E-01 0.179E+00 0.136E+00 0.317E-03 0.592E-03 0.145E-03
0.340E+00 0.345E+03 -.205E+03 -.309E+00 -.345E+03 0.206E+03 -.308E-01 0.169E+00 -.141E+00 0.284E-03 0.595E-03 -.144E-03
-.214E+01 -.329E+03 0.209E+03 0.208E+01 0.329E+03 -.209E+03 -.580E-01 0.524E-01 0.172E+00 0.377E-03 -.889E-03 0.204E-03
-.340E+01 0.354E+03 0.197E+03 0.338E+01 -.354E+03 -.197E+03 0.393E-01 0.177E+00 0.141E+00 -.229E-03 0.542E-03 0.153E-03
-.466E+01 -.331E+03 -.199E+03 0.450E+01 0.331E+03 0.199E+03 -.627E-01 -.164E+00 -.133E+00 -.230E-03 -.101E-02 -.539E-04
-.253E+01 -.376E+03 0.142E+03 0.283E+01 0.376E+03 -.142E+03 0.804E-01 -.423E+00 0.357E+00 0.362E-03 -.119E-02 0.119E-03
-.898E+00 0.391E+03 -.135E+03 0.918E+00 -.391E+03 0.135E+03 -.376E-01 0.199E+00 -.104E+00 0.303E-03 0.704E-03 -.126E-03
-.827E+01 -.376E+03 -.127E+03 0.831E+01 0.377E+03 0.127E+03 0.417E-01 -.218E+00 -.107E+00 -.891E-04 -.105E-02 -.968E-04
-.377E+01 0.395E+03 0.123E+03 0.375E+01 -.395E+03 -.124E+03 0.441E-01 0.210E+00 0.760E-01 -.211E-03 0.771E-03 0.998E-04
-.375E+01 0.392E+03 -.134E+03 0.373E+01 -.392E+03 0.135E+03 0.330E-01 0.202E+00 -.103E+00 -.193E-03 0.649E-03 -.137E-03
-.804E+01 -.385E+03 0.142E+03 0.782E+01 0.385E+03 -.142E+03 -.912E-01 -.490E+00 0.317E+00 -.149E-03 -.116E-02 0.114E-03
0.649E-01 0.393E+03 0.124E+03 -.463E-01 -.394E+03 -.124E+03 -.377E-01 0.207E+00 0.737E-01 0.277E-03 0.804E-03 0.109E-03
-.308E+01 -.370E+03 -.127E+03 0.301E+01 0.370E+03 0.127E+03 -.119E+00 -.207E-01 -.163E+00 0.397E-03 -.115E-02 -.821E-04
-.873E+01 -.400E+03 0.497E+02 0.849E+01 0.400E+03 -.497E+02 0.539E-03 -.205E+00 0.390E-01 -.133E-03 -.111E-02 -.130E-04
-.409E+01 0.413E+03 -.516E+02 0.407E+01 -.414E+03 0.516E+02 0.372E-01 0.233E+00 -.301E-01 -.235E-03 0.827E-03 -.403E-04
-.609E+00 -.382E+03 -.416E+02 0.570E+00 0.382E+03 0.417E+02 -.409E-01 -.270E+00 -.574E-02 0.298E-03 -.133E-02 -.517E-04
-.159E+01 0.416E+03 0.378E+02 0.162E+01 -.416E+03 -.379E+02 -.341E-01 0.230E+00 0.238E-01 0.369E-03 0.814E-03 0.455E-04
-.740E-01 0.412E+03 -.516E+02 0.957E-01 -.413E+03 0.516E+02 -.458E-01 0.232E+00 -.314E-01 0.304E-03 0.864E-03 -.433E-04
-.383E+01 -.402E+03 0.509E+02 0.375E+01 0.402E+03 -.509E+02 0.408E-01 -.287E+00 -.380E-01 0.499E-03 -.123E-02 -.666E-05
-.418E+01 0.417E+03 0.377E+02 0.415E+01 -.417E+03 -.377E+02 0.330E-01 0.234E+00 0.244E-01 -.201E-03 0.748E-03 0.440E-04
-.947E+01 -.394E+03 -.431E+02 0.942E+01 0.394E+03 0.430E+02 0.160E-01 -.312E+00 -.295E+00 -.964E-04 -.129E-02 -.924E-04
-.800E+00 0.129E+02 0.320E+03 0.775E+00 -.129E+02 -.321E+03 0.288E-01 0.501E-02 0.221E+00 -.284E-03 -.143E-03 0.149E-03
-.204E+01 -.378E+00 -.321E+03 0.202E+01 0.387E+00 0.321E+03 0.343E-01 -.449E-02 -.216E+00 -.297E-03 -.127E-03 -.150E-03
0.483E+00 0.150E+00 -.321E+03 -.467E+00 -.156E+00 0.322E+03 -.352E-01 -.931E-02 -.223E+00 0.294E-03 -.128E-03 -.153E-03
0.113E+01 0.125E+02 0.320E+03 -.111E+01 -.125E+02 -.320E+03 -.255E-01 -.463E-03 0.212E+00 0.319E-03 -.146E-03 0.148E-03
0.633E+00 -.895E+02 0.313E+03 -.630E+00 0.896E+02 -.313E+03 -.358E-01 -.397E-01 0.213E+00 0.294E-03 -.314E-03 0.147E-03
0.840E+00 0.103E+03 -.315E+03 -.822E+00 -.103E+03 0.315E+03 -.280E-01 0.458E-01 -.212E+00 0.278E-03 0.363E-04 -.161E-03
-.134E+01 -.103E+03 -.313E+03 0.132E+01 0.103E+03 0.314E+03 0.331E-01 -.499E-01 -.204E+00 -.286E-03 -.304E-03 -.152E-03
-.163E+01 0.115E+03 0.312E+03 0.162E+01 -.115E+03 -.313E+03 0.291E-01 0.408E-01 0.211E+00 -.268E-03 0.130E-04 0.159E-03
-.132E+01 0.103E+03 -.315E+03 0.130E+01 -.103E+03 0.315E+03 0.308E-01 0.474E-01 -.209E+00 -.282E-03 0.327E-04 -.160E-03
-.190E+01 -.895E+02 0.314E+03 0.189E+01 0.895E+02 -.314E+03 0.409E-01 -.329E-01 0.221E+00 -.244E-03 -.293E-03 0.152E-03
0.787E+00 0.115E+03 0.312E+03 -.772E+00 -.115E+03 -.312E+03 -.403E-01 0.358E-01 0.210E+00 0.288E-03 0.188E-04 0.160E-03
0.738E+00 -.103E+03 -.314E+03 -.714E+00 0.103E+03 0.314E+03 -.262E-01 -.570E-01 -.212E+00 0.272E-03 -.310E-03 -.151E-03
-.937E+00 -.185E+03 0.296E+03 0.916E+00 0.185E+03 -.296E+03 0.364E-01 -.847E-01 0.205E+00 -.262E-03 -.422E-03 0.157E-03
-.184E+01 0.199E+03 -.295E+03 0.182E+01 -.199E+03 0.295E+03 0.367E-01 0.932E-01 -.191E+00 -.258E-03 0.183E-03 -.178E-03
-.440E+00 -.197E+03 -.293E+03 0.468E+00 0.197E+03 0.293E+03 -.341E-01 -.898E-01 -.196E+00 0.289E-03 -.489E-03 -.138E-03
0.128E+01 0.210E+03 0.291E+03 -.127E+01 -.210E+03 -.292E+03 -.376E-01 0.957E-01 0.202E+00 0.271E-03 0.176E-03 0.169E-03
0.403E+00 0.199E+03 -.294E+03 -.381E+00 -.199E+03 0.295E+03 -.248E-01 0.839E-01 -.194E+00 0.277E-03 0.199E-03 -.177E-03
0.895E+00 -.185E+03 0.295E+03 -.880E+00 0.185E+03 -.295E+03 -.247E-01 -.944E-01 0.191E+00 0.298E-03 -.422E-03 0.162E-03
-.108E+01 0.210E+03 0.291E+03 0.107E+01 -.210E+03 -.292E+03 0.368E-01 0.927E-01 0.202E+00 -.259E-03 0.185E-03 0.166E-03
-.248E+01 -.198E+03 -.292E+03 0.246E+01 0.198E+03 0.292E+03 0.258E-01 -.923E-01 -.199E+00 -.249E-03 -.458E-03 -.148E-03
-.169E+01 -.265E+03 0.259E+03 0.172E+01 0.265E+03 -.259E+03 -.204E-01 -.108E+00 0.143E+00 0.369E-03 -.609E-03 0.181E-03
0.110E+01 0.282E+03 -.258E+03 -.109E+01 -.282E+03 0.259E+03 -.364E-01 0.133E+00 -.177E+00 0.301E-03 0.329E-03 -.180E-03
-.836E+00 -.278E+03 -.255E+03 0.827E+00 0.278E+03 0.255E+03 0.338E-01 -.137E+00 -.172E+00 -.289E-03 -.573E-03 -.160E-03
-.191E+01 0.291E+03 0.253E+03 0.188E+01 -.292E+03 -.253E+03 0.311E-01 0.135E+00 0.174E+00 -.270E-03 0.332E-03 0.175E-03
-.121E+01 0.282E+03 -.259E+03 0.120E+01 -.282E+03 0.259E+03 0.393E-01 0.134E+00 -.181E+00 -.282E-03 0.323E-03 -.180E-03
-.293E+01 -.266E+03 0.260E+03 0.290E+01 0.266E+03 -.260E+03 0.331E-01 -.118E+00 0.180E+00 -.227E-03 -.566E-03 0.181E-03
0.610E-01 0.291E+03 0.253E+03 -.291E-01 -.291E+03 -.253E+03 -.299E-01 0.140E+00 0.174E+00 0.331E-03 0.353E-03 0.174E-03
0.742E+00 -.278E+03 -.255E+03 -.730E+00 0.278E+03 0.255E+03 -.395E-01 -.136E+00 -.168E+00 0.323E-03 -.593E-03 -.147E-03
-.857E+00 -.332E+03 0.206E+03 0.853E+00 0.332E+03 -.206E+03 0.417E-01 -.148E+00 0.141E+00 -.264E-03 -.698E-03 0.205E-03
-.213E+01 0.347E+03 -.205E+03 0.211E+01 -.348E+03 0.205E+03 0.372E-01 0.171E+00 -.139E+00 -.245E-03 0.474E-03 -.166E-03
-.216E+01 -.337E+03 -.199E+03 0.217E+01 0.337E+03 0.199E+03 -.457E-01 -.165E+00 -.108E+00 0.404E-03 -.857E-03 -.969E-04
0.100E+01 0.355E+03 0.196E+03 -.986E+00 -.355E+03 -.197E+03 -.306E-01 0.180E+00 0.138E+00 0.300E-03 0.480E-03 0.155E-03
-.271E+00 0.347E+03 -.205E+03 0.298E+00 -.347E+03 0.205E+03 -.273E-01 0.168E+00 -.143E+00 0.332E-03 0.501E-03 -.166E-03
0.269E-01 -.333E+03 0.207E+03 -.253E-01 0.333E+03 -.207E+03 -.378E-01 -.168E+00 0.155E+00 0.312E-03 -.714E-03 0.194E-03
-.926E+00 0.355E+03 0.196E+03 0.912E+00 -.355E+03 -.196E+03 0.424E-01 0.172E+00 0.142E+00 -.285E-03 0.471E-03 0.165E-03
-.391E+01 -.340E+03 -.199E+03 0.391E+01 0.340E+03 0.199E+03 0.410E-01 -.175E+00 -.146E+00 -.204E-03 -.783E-03 -.125E-03
-.374E+01 -.377E+03 0.137E+03 0.369E+01 0.377E+03 -.137E+03 -.367E-01 -.220E+00 0.876E-01 0.431E-03 -.952E-03 0.128E-03
0.865E+00 0.393E+03 -.134E+03 -.847E+00 -.394E+03 0.134E+03 -.357E-01 0.199E+00 -.105E+00 0.296E-03 0.568E-03 -.145E-03
0.512E-01 -.384E+03 -.127E+03 -.300E-01 0.384E+03 0.127E+03 0.619E-01 -.205E+00 -.983E-01 -.246E-03 -.860E-03 -.134E-03
-.268E+01 0.398E+03 0.123E+03 0.266E+01 -.398E+03 -.123E+03 0.425E-01 0.209E+00 0.779E-01 -.205E-03 0.613E-03 0.107E-03
-.758E+00 0.394E+03 -.134E+03 0.736E+00 -.394E+03 0.134E+03 0.350E-01 0.202E+00 -.102E+00 -.249E-03 0.557E-03 -.149E-03
-.560E+01 -.378E+03 0.136E+03 0.560E+01 0.379E+03 -.136E+03 0.734E-01 -.189E+00 0.900E-01 -.191E-03 -.883E-03 0.138E-03
-.777E+00 0.397E+03 0.123E+03 0.800E+00 -.397E+03 -.123E+03 -.352E-01 0.211E+00 0.722E-01 0.327E-03 0.657E-03 0.109E-03
0.173E+00 -.383E+03 -.127E+03 -.199E+00 0.383E+03 0.127E+03 -.521E-01 -.193E+00 -.849E-01 0.359E-03 -.887E-03 -.128E-03
-.251E+00 -.404E+03 0.496E+02 0.290E+00 0.405E+03 -.496E+02 0.657E-01 -.238E+00 0.280E-01 -.303E-03 -.929E-03 0.405E-04
-.287E+01 0.417E+03 -.511E+02 0.285E+01 -.418E+03 0.512E+02 0.395E-01 0.234E+00 -.295E-01 -.223E-03 0.655E-03 -.532E-04
-.415E+01 -.400E+03 -.421E+02 0.410E+01 0.400E+03 0.422E+02 -.243E-01 -.198E+00 -.361E-02 0.466E-03 -.107E-02 -.933E-04
0.642E+00 0.419E+03 0.378E+02 -.615E+00 -.419E+03 -.378E+02 -.318E-01 0.230E+00 0.234E-01 0.342E-03 0.648E-03 0.438E-04
-.946E+00 0.416E+03 -.512E+02 0.965E+00 -.417E+03 0.513E+02 -.440E-01 0.231E+00 -.321E-01 0.366E-03 0.705E-03 -.601E-04
-.454E+00 -.404E+03 0.496E+02 0.425E+00 0.404E+03 -.497E+02 -.640E-01 -.234E+00 0.377E-01 0.417E-03 -.955E-03 0.377E-04
-.501E+00 0.419E+03 0.378E+02 0.472E+00 -.419E+03 -.378E+02 0.351E-01 0.230E+00 0.269E-01 -.291E-03 0.638E-03 0.543E-04
-.596E+01 -.404E+03 -.418E+02 0.597E+01 0.404E+03 0.418E+02 0.939E-01 -.224E+00 -.394E-01 -.123E-03 -.991E-03 -.886E-04
-.123E+03 0.168E+03 0.337E+03 0.127E+03 -.166E+03 -.333E+03 -.372E+00 -.570E+01 -.137E+01 -.435E-02 -.537E-02 -.310E-02
-.488E+03 -.219E+03 0.280E+03 0.478E+03 0.218E+03 -.276E+03 0.912E+01 0.114E+01 -.363E+01 0.758E-02 0.825E-03 -.406E-02
-.249E+03 -.547E+03 -.125E+03 0.248E+03 0.542E+03 0.123E+03 0.142E+01 0.813E+01 -.178E+00 -.187E-02 0.730E-02 0.264E-02
0.759E+02 -.223E+03 -.650E+03 -.736E+02 0.221E+03 0.642E+03 -.221E+01 0.249E+01 0.980E+01 -.414E-02 0.894E-05 0.660E-02
-.408E+03 0.345E+02 -.306E+03 0.402E+03 -.295E+02 0.306E+03 0.800E+01 -.731E+01 0.752E+00 0.318E-02 -.538E-02 0.494E-02
0.316E+03 0.939E+01 -.232E+03 -.313E+03 -.521E+01 0.233E+03 -.610E+01 -.592E+01 0.758E-01 -.105E-01 -.141E-02 0.169E-02
0.454E+03 -.390E+02 0.331E+03 -.447E+03 0.455E+02 -.327E+03 -.807E+01 -.652E+01 -.442E+01 -.647E-02 -.700E-03 -.127E-02
0.280E+02 -.425E+03 0.565E+03 -.333E+02 0.426E+03 -.562E+03 0.304E+01 0.469E+01 -.646E+01 -.742E-02 0.625E-02 -.535E-02
0.393E+03 -.458E+03 -.916E+02 -.389E+03 0.451E+03 0.872E+02 -.433E+01 0.794E+01 0.413E+01 -.723E-02 0.338E-02 0.265E-03
-----------------------------------------------------------------------------------------------
-.427E+00 -.218E+00 0.133E+01 -.909E-12 -.227E-11 -.158E-11 0.686E+00 0.170E+00 -.137E+01 -.312E-01 -.280E-01 0.307E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83849 9.72271 5.76765 0.002081 -0.006915 0.001903
1.71649 9.88590 15.87947 0.018342 -0.001407 -0.002206
0.29697 9.88430 15.88395 -0.026896 -0.010910 -0.000505
2.41760 9.72217 5.76668 0.001914 0.019056 -0.001590
0.29142 10.95287 5.89579 -0.012133 0.013680 0.004699
2.42095 8.65570 15.75386 0.001394 0.019145 0.004263
3.84076 11.11591 15.71145 -0.013302 -0.083574 0.028610
1.71303 8.49634 5.92463 0.007418 -0.025920 0.003717
3.84101 8.65702 15.75191 -0.008092 -0.000281 0.004469
1.71166 10.95196 5.89607 0.011004 -0.007986 0.000083
0.29250 8.49681 5.92539 -0.019511 -0.006906 0.000371
2.42030 11.11275 15.71394 0.016339 -0.021323 0.010504
3.83597 12.11851 6.30848 -0.000872 -0.043584 -0.016012
1.71629 7.48722 15.35049 0.008534 -0.019679 -0.000521
0.29512 12.26509 15.27858 -0.009845 -0.007883 0.001208
2.41876 7.33924 6.36313 -0.020882 0.014462 -0.004426
0.29619 7.48612 15.35256 -0.007178 -0.009347 0.003354
2.41561 12.11768 6.30826 0.002643 -0.001697 0.000034
3.83881 7.33938 6.36362 0.022744 0.004999 0.002510
1.71503 12.26716 15.27563 0.011236 0.019700 -0.018631
0.29028 13.15964 6.97433 -0.001480 0.005043 0.002949
2.42090 6.44566 14.68245 -0.025355 0.008973 0.004463
3.83827 13.30344 14.58691 0.006707 -0.041642 0.007964
1.71410 6.31846 7.06141 0.002547 -0.001610 0.001506
3.84037 6.44572 14.68210 0.020762 0.014781 0.008145
1.70976 13.15624 6.97815 -0.007654 -0.009834 -0.014931
0.29353 6.31865 7.06166 -0.004217 0.005761 -0.004963
2.41873 13.29208 14.57971 -0.033228 -0.020984 0.013827
3.83111 14.01051 7.87037 -0.035647 0.039937 -0.001881
1.71573 5.59297 13.78683 0.001442 0.002238 0.006580
0.29264 14.11255 13.66001 -0.041132 -0.005454 -0.003785
2.41926 5.49410 7.98386 -0.012699 0.000682 0.004784
0.29540 5.59317 13.78740 -0.001704 0.003345 0.003808
2.41223 14.00981 7.87232 0.001122 0.040221 0.007436
3.83916 5.49382 7.98386 0.021352 -0.004803 0.015527
1.71204 14.11726 13.65972 0.028590 0.001859 -0.008396
0.29011 14.63478 8.93849 -0.072437 -0.007482 0.009678
2.42043 4.98151 12.71198 -0.016441 -0.008798 -0.019985
3.83598 14.73073 12.58742 0.203568 0.393494 -0.432920
1.71436 4.91859 9.07927 0.022529 0.004053 -0.013977
3.84027 4.98116 12.71195 0.012729 -0.005283 -0.013044
1.70725 14.63668 8.93863 0.103521 0.065168 0.082048
0.29459 4.91880 9.07954 -0.019641 0.007383 -0.024179
2.41780 14.70836 12.57286 -0.161518 0.027875 -0.012624
3.83338 15.00798 10.12520 0.086649 0.141595 0.385963
1.71495 4.65296 11.51895 0.017720 0.012385 0.022411
0.29188 14.99166 11.36860 -0.150423 -0.020876 -0.011747
2.41969 4.63139 10.28234 -0.003528 0.008499 -0.005438
0.29529 4.65352 11.51933 -0.026120 0.011926 0.010092
2.40911 14.99881 10.12691 0.205852 -0.185134 0.061543
3.83987 4.63088 10.28237 0.005731 0.009705 0.005109
1.70774 15.00416 11.37059 0.194542 0.008629 -0.075915
8.08912 9.72660 5.77651 -0.006062 -0.006697 -0.001957
5.96432 9.88533 15.87999 0.021603 0.023768 -0.007030
4.54530 9.88753 15.87514 -0.041135 0.037395 -0.006188
6.66863 9.72449 5.77275 0.004932 0.011748 -0.001892
4.54318 10.95237 5.89746 -0.032971 0.026196 0.004757
6.66930 8.65404 15.75885 -0.003004 0.000301 0.002479
8.08888 11.10602 15.73084 0.041220 -0.007642 -0.005631
5.96419 8.49785 5.92865 0.012211 -0.025046 0.004741
8.08981 8.65054 15.76456 0.000289 0.010160 0.001948
5.96323 10.95387 5.89860 0.020817 0.019557 0.011739
4.54402 8.49665 5.92643 -0.026722 -0.006165 -0.000839
6.66905 11.11232 15.72228 -0.026813 -0.030581 -0.004958
8.08759 12.12788 6.30538 0.022349 -0.038413 -0.016120
5.96498 7.48669 15.35083 0.022693 -0.007202 0.001637
4.54340 12.27442 15.27862 0.044755 0.053298 -0.028315
6.66933 7.34052 6.36654 -0.024605 0.018223 -0.004444
4.54536 7.48797 15.34883 -0.015524 -0.010537 0.001085
6.66721 12.12392 6.30426 -0.025279 -0.019203 -0.014513
8.08893 7.34150 6.36811 0.024139 0.009379 0.003605
5.96568 12.27240 15.28463 -0.080529 -0.004805 0.036204
4.53864 13.15817 6.97646 0.026326 0.021325 0.009985
6.67039 6.44459 14.68388 -0.030588 0.010189 0.005918
8.08827 13.27818 14.59936 0.254669 0.311851 -0.212985
5.96446 6.31852 7.06259 0.004703 -0.006594 0.004453
8.09000 6.44355 14.68534 0.025684 0.018530 0.008246
5.96030 13.16520 6.96780 -0.074047 -0.013027 -0.045351
4.54400 6.31826 7.06195 -0.004062 0.005934 -0.006573
6.67289 13.30144 14.60650 -0.242146 0.397514 -0.134184
8.08168 14.04522 7.83519 0.177659 0.231758 0.217910
5.96553 5.59261 13.78707 0.007080 0.002737 0.006126
4.53865 14.15410 13.68198 0.463489 0.047857 0.205615
6.66949 5.49346 7.98456 -0.018774 0.002176 0.003241
4.54522 5.59272 13.78684 0.001050 -0.002750 -0.002593
6.66503 14.03573 7.84087 -0.203317 0.236696 0.258598
8.08919 5.49348 7.98490 0.024419 -0.004178 0.014249
5.97091 14.18788 13.71702 -0.298112 -0.705674 -0.605724
4.53172 14.64506 8.93116 0.239554 0.250055 0.217460
6.67065 4.98131 12.71233 -0.027788 -0.008901 -0.017672
8.09547 14.68554 12.57603 -0.136591 0.011170 -0.279127
5.96437 4.91752 9.07953 0.027470 0.002755 -0.012717
8.09033 4.98157 12.71266 0.019817 -0.003225 -0.011486
5.95614 14.67217 8.91006 -0.001707 -0.260753 0.337681
4.54462 4.91786 9.07934 -0.020063 0.004985 -0.021675
6.66657 14.70210 12.57392 0.367889 0.113789 0.396006
8.08865 14.97935 10.11341 -0.158238 0.133947 0.130643
5.96508 4.65217 11.51930 0.021462 0.014225 0.020985
4.54119 15.08811 11.38394 -0.027845 -1.025500 -0.328155
6.66991 4.63063 10.28276 -0.010629 0.008753 -0.005928
4.54540 4.65215 11.51913 -0.029096 0.013277 0.011304
6.65924 14.98442 10.11633 0.328262 -0.099216 0.070139
8.08999 4.63065 10.28311 0.008815 0.010246 0.002781
5.96797 15.00159 11.36966 -0.406459 0.360772 -0.119165
12.33743 9.72661 5.77804 -0.003126 0.004134 -0.001799
10.21485 9.87990 15.89458 0.032554 0.029499 -0.003507
8.79474 9.87972 15.89426 -0.029356 0.007411 -0.001873
10.91729 9.72795 5.78064 0.000906 -0.008490 -0.004796
8.79314 10.95707 5.90487 -0.021531 0.026981 0.012016
10.92020 8.65036 15.76698 0.000409 -0.007185 0.000170
12.34179 11.10718 15.72960 0.007382 -0.006597 0.002324
10.21325 8.50088 5.93547 0.017801 -0.011031 0.005206
12.34116 8.65076 15.76612 -0.001745 0.023055 0.006631
10.21273 10.95802 5.90869 0.023583 0.027753 0.010804
8.79374 8.50023 5.93436 -0.025052 -0.007895 -0.000087
10.92118 11.10657 15.72993 -0.001508 -0.056331 0.017100
12.33698 12.12607 6.31134 0.033097 -0.022004 -0.012467
10.21518 7.48294 15.35781 0.021895 0.004922 0.004948
8.79527 12.25742 15.28820 0.060787 -0.011917 0.030464
10.91850 7.34225 6.36933 -0.019640 0.016566 -0.003196
8.79493 7.48315 15.35695 -0.016689 -0.013772 -0.002626
10.91736 12.12866 6.31375 -0.025841 -0.034405 -0.011387
12.33803 7.34181 6.36844 0.022669 0.011048 0.001934
10.21758 12.25912 15.28598 -0.039092 0.032060 -0.000537
8.79068 13.17717 6.96260 0.107476 -0.003482 -0.045643
10.92052 6.44365 14.68658 -0.022342 0.006480 0.002806
12.34297 13.28017 14.58452 0.046802 0.009175 -0.017038
10.21418 6.31944 7.06439 0.002364 -0.004182 0.002735
12.34046 6.44406 14.68627 0.020205 0.016026 0.008200
10.21461 13.17944 6.96919 -0.108514 -0.040164 -0.074397
8.79398 6.31929 7.06424 -0.005243 0.002181 -0.004558
10.92527 13.27925 14.58823 -0.064312 0.012546 -0.050803
12.33837 14.03794 7.85431 0.165203 0.045711 0.078457
10.21562 5.59262 13.78859 0.003217 0.004526 0.005851
8.79918 14.10548 13.67710 -0.020196 0.107322 -0.296885
10.91935 5.49364 7.98523 -0.011407 0.001761 0.002984
8.79518 5.59241 13.78831 -0.001289 -0.002578 -0.001422
10.92129 14.05147 7.84332 -0.118482 0.238766 0.207023
12.33907 5.49385 7.98503 0.020831 -0.002383 0.013285
10.22301 14.10536 13.66633 -0.219433 -0.012835 -0.013290
8.78622 14.69427 8.89811 0.373614 -0.165835 0.306201
10.92054 4.98232 12.71312 -0.018013 -0.008638 -0.020711
12.34148 14.68828 12.56779 0.081775 0.009060 -0.058826
10.21450 4.91767 9.08022 0.022846 0.001596 -0.012148
12.34038 4.98264 12.71298 0.012848 -0.003750 -0.014116
10.21869 14.71291 8.89997 -0.306681 -0.273968 0.351481
8.79476 4.91752 9.08012 -0.019832 0.003499 -0.020915
10.92464 14.68847 12.57193 -0.192097 0.119946 -0.174683
12.34384 14.99351 10.12296 -0.243268 0.001409 0.013428
10.21519 4.65317 11.52004 0.018151 0.014106 0.018344
8.79593 14.99310 11.36256 -0.081005 -0.118611 0.054814
10.91997 4.63140 10.28338 -0.005807 0.008063 -0.001550
8.79548 4.65274 11.51987 -0.024904 0.012753 0.010668
10.91936 15.02423 10.11777 -0.042641 -0.209614 -0.038421
12.34007 4.63159 10.28332 0.002743 0.009419 0.004833
10.21860 15.01297 11.37160 -0.037326 -0.136887 -0.396554
16.58691 9.72326 5.76782 0.002774 0.002487 0.002340
14.46676 9.88211 15.89072 0.016597 0.005106 -0.000710
13.04671 9.88142 15.89257 -0.020261 -0.015183 -0.002727
15.16639 9.72455 5.77047 -0.003009 0.001326 -0.000447
13.04174 10.95633 5.90404 -0.033425 0.020140 0.008357
15.17161 8.65220 15.76336 -0.010673 -0.000605 0.001458
16.59157 11.10969 15.72250 0.017164 -0.001176 0.002351
14.46221 8.49845 5.92947 0.015969 -0.012834 0.003145
16.59188 8.65315 15.76074 0.010798 0.017798 0.006304
14.46126 10.95480 5.89992 0.028893 0.016521 0.006115
13.04237 8.49977 5.93235 -0.026038 -0.017389 0.002496
15.17167 11.10865 15.72608 -0.003847 -0.026409 0.007225
16.58601 12.12080 6.30476 0.014532 -0.014061 -0.005385
14.46628 7.48465 15.35564 0.014189 0.002351 0.007974
13.04719 12.26132 15.28531 -0.007140 -0.000492 -0.001766
15.16808 7.34056 6.36529 -0.026352 0.013744 -0.002449
13.04578 7.48437 15.35661 -0.003991 -0.019651 -0.002205
15.16623 12.12287 6.30605 -0.009874 -0.026679 -0.013886
16.58789 7.34004 6.36400 0.027039 0.001909 0.003496
14.46693 12.26234 15.28368 0.005515 0.011199 -0.008615
13.04262 13.16934 6.97304 0.005706 0.004504 -0.009250
15.17108 6.44478 14.68528 -0.027806 0.004311 0.000718
16.58917 13.28461 14.58061 0.024317 0.005615 -0.001241
14.46385 6.31914 7.06288 0.001390 -0.002630 0.002360
16.59078 6.44498 14.68458 0.023749 0.004454 -0.000670
14.46280 13.16545 6.97238 -0.000042 0.005397 0.006074
13.04343 6.31927 7.06367 0.001320 0.003330 -0.002830
15.17013 13.28247 14.58182 -0.028143 -0.003184 0.005569
16.58623 14.01699 7.86604 0.036667 0.006715 0.015956
14.46570 5.59338 13.78803 0.008417 0.004414 0.007808
13.04605 14.10536 13.65916 -0.044567 -0.020591 0.027479
15.16916 5.49417 7.98445 -0.012808 0.004280 0.002329
13.04533 5.59332 13.78849 -0.001303 -0.000330 -0.001045
15.16803 14.02104 7.86392 -0.036951 0.009965 0.014043
16.58895 5.49442 7.98407 0.027185 -0.004145 0.014884
14.46436 14.10644 13.66002 0.040282 0.001882 -0.010953
13.04574 14.65434 8.93095 -0.084277 -0.039557 -0.067717
15.17046 4.98284 12.71265 -0.019314 -0.008108 -0.020200
16.58574 14.69206 12.56889 0.081781 0.001049 -0.018789
14.46449 4.91858 9.07984 0.018750 0.003018 -0.010341
16.59031 4.98247 12.71232 0.011863 -0.005047 -0.014967
14.46340 14.64091 8.93517 0.073200 -0.004940 0.000310
13.04466 4.91817 9.08021 -0.012975 0.006264 -0.024155
15.16809 14.68784 12.56742 -0.078767 -0.004309 -0.006131
16.58544 14.96851 10.13017 0.103599 -0.011432 0.011623
14.46505 4.65400 11.51968 0.018949 0.012583 0.018779
13.04502 14.98946 11.36389 -0.070964 -0.019681 0.046141
15.16982 4.63226 10.28298 -0.005194 0.007648 -0.003281
13.04541 4.65391 11.51998 -0.025201 0.010942 0.012182
15.16876 14.96722 10.12897 -0.093395 -0.003158 0.009840
16.58990 4.63218 10.28268 0.005108 0.007294 0.005188
14.46219 14.98347 11.36576 0.101874 -0.009818 -0.005206
7.84488 22.47617 9.07312 3.547968 -3.744387 2.775573
9.96879 23.50383 9.14472 -0.919580 -0.221461 0.642946
8.44084 24.27724 10.98748 1.216527 2.501286 -2.665224
7.34486 23.20056 13.39975 0.023283 -0.171654 0.823136
8.93774 22.49000 11.91917 2.193171 -2.266868 0.964872
6.57044 22.91439 11.36422 -3.006200 -1.739195 0.610366
4.90417 22.99822 8.79204 -0.251162 -0.062556 0.073673
7.01036 24.03234 8.45410 -2.250632 4.924850 -3.001010
5.51567 24.51831 10.32982 -0.525799 0.730183 -0.256579
-----------------------------------------------------------------------------------
total drift: 0.227403 -0.075452 -0.039840
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1957.2553878859 eV
energy without entropy= -1957.2509825963 energy(sigma->0) = -1957.25391946
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.234
7 0.691 1.503 0.038 2.232
8 0.691 1.503 0.038 2.232
9 0.691 1.504 0.038 2.233
10 0.691 1.504 0.038 2.233
11 0.691 1.503 0.038 2.232
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 1.505 0.038 2.234
22 0.691 1.504 0.038 2.233
23 0.690 1.501 0.038 2.229
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 2.235
27 0.691 1.503 0.038 2.232
28 0.691 1.503 0.038 2.232
29 0.691 1.506 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 2.235
35 0.691 1.503 0.038 2.232
36 0.691 1.504 0.038 2.233
37 0.691 1.505 0.038 2.234
38 0.691 1.504 0.038 2.233
39 0.689 1.495 0.037 2.222
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 1.502 0.038 2.231
45 0.688 1.485 0.037 2.210
46 0.691 1.504 0.038 2.233
47 0.691 1.504 0.038 2.234
48 0.691 1.504 0.038 2.233
49 0.691 1.503 0.038 2.232
50 0.690 1.498 0.038 2.225
51 0.691 1.503 0.038 2.232
52 0.691 1.501 0.038 2.230
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 2.232
58 0.691 1.504 0.038 2.233
59 0.691 1.505 0.038 2.234
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 2.232
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 0.690 1.501 0.038 2.230
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 2.232
71 0.691 1.504 0.038 2.233
72 0.691 1.503 0.038 2.231
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 2.235
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 1.499 0.038 2.226
81 0.691 1.503 0.038 2.232
82 0.691 1.504 0.038 2.233
83 0.689 1.495 0.037 2.222
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 2.231
87 0.691 1.504 0.038 2.233
88 0.686 1.484 0.036 2.207
89 0.690 1.499 0.038 2.226
90 0.691 1.503 0.038 2.232
91 0.689 1.490 0.037 2.215
92 0.691 1.503 0.038 2.232
93 0.691 1.504 0.038 2.233
94 0.689 1.492 0.037 2.218
95 0.691 1.503 0.038 2.232
96 0.689 1.492 0.037 2.218
97 0.688 1.488 0.037 2.213
98 0.691 1.503 0.038 2.232
99 0.686 1.478 0.036 2.200
100 0.691 1.504 0.038 2.233
101 0.691 1.503 0.038 2.232
102 0.688 1.490 0.037 2.216
103 0.691 1.504 0.038 2.233
104 0.689 1.493 0.037 2.220
105 0.691 1.504 0.038 2.234
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 2.232
112 0.691 1.504 0.038 2.233
113 0.691 1.503 0.038 2.232
114 0.691 1.503 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 1.506 0.038 2.235
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 1.503 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 2.234
128 0.691 1.504 0.038 2.233
129 0.691 1.503 0.038 2.232
130 0.690 1.502 0.038 2.230
131 0.691 1.504 0.038 2.233
132 0.691 1.505 0.038 2.234
133 0.691 1.503 0.038 2.232
134 0.691 1.503 0.038 2.232
135 0.689 1.496 0.037 2.222
136 0.691 1.504 0.038 2.233
137 0.691 1.504 0.038 2.232
138 0.690 1.501 0.038 2.229
139 0.691 1.504 0.038 2.233
140 0.690 1.501 0.038 2.229
141 0.688 1.490 0.037 2.215
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 0.687 1.485 0.036 2.208
147 0.691 1.503 0.038 2.232
148 0.690 1.501 0.038 2.229
149 0.690 1.500 0.038 2.228
150 0.691 1.503 0.038 2.232
151 0.688 1.490 0.037 2.215
152 0.691 1.504 0.038 2.233
153 0.691 1.503 0.038 2.232
154 0.687 1.486 0.037 2.210
155 0.691 1.504 0.038 2.233
156 0.689 1.491 0.037 2.217
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 2.232
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 1.503 0.038 2.232
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 2.234
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 2.234
180 0.691 1.504 0.038 2.233
181 0.691 1.504 0.038 2.233
182 0.691 1.504 0.038 2.234
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 2.232
187 0.691 1.504 0.038 2.233
188 0.691 1.504 0.038 2.232
189 0.691 1.504 0.038 2.233
190 0.691 1.505 0.038 2.234
191 0.691 1.503 0.038 2.232
192 0.691 1.505 0.038 2.234
193 0.691 1.502 0.038 2.231
194 0.691 1.504 0.038 2.233
195 0.691 1.505 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 2.234
199 0.691 1.504 0.038 2.233
200 0.691 1.505 0.038 2.234
201 0.691 1.504 0.038 2.233
202 0.691 1.504 0.038 2.233
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 1.505 0.038 2.234
207 0.691 1.504 0.038 2.233
208 0.691 1.504 0.038 2.234
209 0.275 0.173 5.652 6.101
210 0.228 0.050 5.612 5.890
211 0.259 0.173 5.564 5.997
212 0.271 0.073 5.638 5.981
213 0.268 0.131 5.633 6.032
214 0.291 0.215 5.546 6.052
215 0.242 0.067 5.639 5.949
216 0.275 0.156 5.710 6.140
217 0.274 0.117 5.640 6.031
--------------------------------------------------
tot 146.04 313.66 58.54 518.23
total amount of memory used by VASP MPI-rank0 1060968. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24838. 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): 1498.708
User time (sec): 1217.796
System time (sec): 280.913
Elapsed time (sec): 1498.789
Maximum memory used (kb): 1911352.
Average memory used (kb): N/A
Minor page faults: 912351
Major page faults: 0
Voluntary context switches: 22021