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 22:43:23
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 0.328 0.262- 4 1.42 57 1.42 63 1.42
2 0.101 0.333 0.720- 3 1.42 6 1.42 12 1.42
3 0.018 0.333 0.721- 2 1.42 163 1.42 165 1.42
4 0.142 0.328 0.262- 1 1.42 8 1.42 10 1.42
5 0.017 0.369 0.268- 10 1.42 157 1.42 169 1.43
6 0.143 0.292 0.715- 9 1.42 14 1.42 2 1.42
7 0.226 0.374 0.712- 12 1.42 67 1.42 55 1.43
8 0.101 0.287 0.269- 11 1.42 4 1.42 16 1.43
9 0.226 0.292 0.715- 6 1.42 69 1.42 55 1.42
10 0.101 0.369 0.268- 5 1.42 18 1.42 4 1.42
11 0.017 0.287 0.269- 8 1.42 157 1.42 175 1.42
12 0.143 0.374 0.712- 20 1.42 7 1.42 2 1.42
13 0.226 0.407 0.287- 73 1.42 18 1.42 57 1.43
14 0.101 0.253 0.697- 17 1.42 6 1.42 22 1.42
15 0.018 0.413 0.693- 20 1.42 179 1.42 163 1.42
16 0.142 0.248 0.289- 19 1.42 24 1.42 8 1.43
17 0.018 0.253 0.697- 14 1.42 165 1.42 181 1.42
18 0.142 0.407 0.287- 13 1.42 10 1.42 26 1.42
19 0.226 0.248 0.289- 16 1.42 79 1.42 63 1.42
20 0.101 0.413 0.693- 15 1.42 12 1.42 28 1.43
21 0.017 0.442 0.317- 26 1.42 169 1.42 185 1.42
22 0.143 0.218 0.667- 25 1.42 30 1.42 14 1.42
23 0.226 0.448 0.662- 28 1.42 83 1.43 67 1.43
24 0.101 0.214 0.320- 27 1.42 16 1.42 32 1.42
25 0.226 0.218 0.667- 22 1.42 85 1.42 69 1.42
26 0.101 0.442 0.317- 21 1.42 34 1.42 18 1.42
27 0.017 0.214 0.320- 24 1.42 191 1.42 175 1.42
28 0.143 0.447 0.661- 23 1.42 36 1.42 20 1.43
29 0.225 0.471 0.358- 34 1.42 89 1.42 73 1.42
30 0.101 0.190 0.626- 33 1.42 38 1.42 22 1.42
31 0.017 0.474 0.620- 36 1.42 195 1.42 179 1.42
32 0.143 0.187 0.362- 35 1.42 24 1.42 40 1.42
33 0.018 0.190 0.626- 30 1.42 197 1.42 181 1.42
34 0.142 0.471 0.358- 29 1.42 26 1.42 42 1.42
35 0.226 0.187 0.362- 32 1.42 79 1.42 95 1.43
36 0.101 0.475 0.620- 31 1.42 28 1.42 44 1.43
37 0.017 0.492 0.406- 42 1.41 185 1.42 201 1.42
38 0.143 0.170 0.577- 41 1.42 30 1.42 46 1.43
39 0.226 0.497 0.572- 44 1.42 83 1.42 99 1.46
40 0.101 0.167 0.412- 43 1.42 48 1.42 32 1.42
41 0.226 0.169 0.577- 38 1.42 85 1.42 101 1.42
42 0.100 0.492 0.406- 37 1.41 34 1.42 50 1.43
43 0.018 0.167 0.412- 40 1.42 207 1.42 191 1.43
44 0.142 0.495 0.571- 39 1.42 36 1.43 52 1.43
45 0.225 0.506 0.459- 50 1.43 89 1.44 99 1.47
46 0.101 0.159 0.523- 49 1.42 48 1.42 38 1.43
47 0.017 0.504 0.516- 52 1.41 195 1.43 201 1.43
48 0.143 0.158 0.467- 51 1.42 46 1.42 40 1.42
49 0.018 0.159 0.523- 46 1.42 207 1.42 197 1.42
50 0.141 0.505 0.459- 45 1.43 42 1.43 52 1.43
51 0.226 0.158 0.467- 48 1.42 95 1.42 101 1.42
52 0.100 0.505 0.516- 47 1.41 44 1.43 50 1.43
53 0.476 0.328 0.263- 56 1.42 115 1.42 109 1.42
54 0.351 0.333 0.720- 55 1.42 64 1.42 58 1.42
55 0.268 0.333 0.720- 54 1.42 9 1.42 7 1.43
56 0.392 0.328 0.262- 53 1.42 62 1.42 60 1.42
57 0.267 0.369 0.268- 62 1.42 1 1.42 13 1.43
58 0.393 0.292 0.715- 61 1.42 66 1.42 54 1.42
59 0.476 0.374 0.714- 119 1.42 64 1.42 107 1.43
60 0.351 0.287 0.269- 63 1.42 56 1.42 68 1.43
61 0.476 0.292 0.716- 58 1.42 107 1.42 121 1.42
62 0.351 0.369 0.268- 57 1.42 56 1.42 70 1.43
63 0.268 0.287 0.269- 60 1.42 1 1.42 19 1.42
64 0.393 0.374 0.713- 59 1.42 54 1.42 72 1.43
65 0.476 0.408 0.287- 70 1.42 125 1.42 109 1.43
66 0.351 0.253 0.697- 69 1.42 58 1.42 74 1.42
67 0.268 0.413 0.693- 7 1.42 72 1.42 23 1.43
68 0.393 0.248 0.289- 71 1.42 76 1.42 60 1.43
69 0.268 0.253 0.697- 66 1.42 9 1.42 25 1.42
70 0.392 0.408 0.287- 65 1.42 78 1.42 62 1.43
71 0.476 0.248 0.289- 68 1.42 131 1.42 115 1.42
72 0.351 0.413 0.694- 80 1.42 67 1.42 64 1.43
73 0.267 0.442 0.317- 13 1.42 78 1.42 29 1.42
74 0.393 0.218 0.667- 77 1.42 82 1.42 66 1.42
75 0.476 0.446 0.663- 80 1.41 119 1.42 135 1.43
76 0.351 0.214 0.320- 79 1.42 68 1.42 84 1.42
77 0.476 0.218 0.667- 74 1.42 137 1.42 121 1.43
78 0.351 0.443 0.316- 86 1.42 70 1.42 73 1.42
79 0.268 0.214 0.320- 76 1.42 35 1.42 19 1.42
80 0.393 0.448 0.664- 75 1.41 72 1.42 88 1.46
81 0.475 0.473 0.354- 86 1.41 125 1.42 141 1.44
82 0.351 0.190 0.626- 85 1.42 90 1.42 74 1.42
83 0.267 0.477 0.622- 39 1.42 23 1.43 88 1.45
84 0.393 0.186 0.362- 87 1.42 76 1.42 92 1.42
85 0.268 0.190 0.626- 82 1.42 25 1.42 41 1.42
86 0.392 0.472 0.355- 81 1.41 78 1.42 94 1.44
87 0.476 0.186 0.362- 84 1.42 131 1.42 147 1.43
88 0.352 0.479 0.625- 96 1.45 83 1.45 80 1.46
89 0.266 0.493 0.405- 29 1.42 94 1.43 45 1.44
90 0.393 0.170 0.577- 93 1.42 82 1.42 98 1.43
91 0.477 0.494 0.571- 135 1.44 96 1.44 151 1.45
92 0.351 0.167 0.412- 95 1.42 100 1.42 84 1.42
93 0.476 0.170 0.577- 90 1.42 137 1.42 153 1.42
94 0.350 0.494 0.403- 89 1.43 102 1.44 86 1.44
95 0.268 0.167 0.412- 92 1.42 51 1.42 35 1.43
96 0.392 0.495 0.571- 104 1.42 91 1.44 88 1.45
97 0.476 0.504 0.458- 141 1.44 102 1.44 151 1.45
98 0.351 0.158 0.523- 101 1.42 100 1.42 90 1.43
99 0.267 0.511 0.518- 104 1.44 39 1.46 45 1.47
100 0.393 0.158 0.467- 103 1.42 98 1.42 92 1.42
101 0.268 0.158 0.523- 98 1.42 51 1.42 41 1.42
102 0.391 0.504 0.458- 94 1.44 97 1.44 104 1.44
103 0.476 0.158 0.467- 100 1.42 147 1.42 153 1.42
104 0.352 0.505 0.516- 96 1.42 102 1.44 99 1.44
105 0.726 0.328 0.263- 108 1.42 161 1.42 167 1.42
106 0.601 0.333 0.722- 107 1.42 110 1.42 116 1.43
107 0.518 0.333 0.722- 106 1.42 61 1.42 59 1.43
108 0.642 0.328 0.263- 105 1.42 112 1.42 114 1.42
109 0.517 0.369 0.269- 114 1.42 53 1.42 65 1.43
110 0.643 0.292 0.716- 113 1.42 106 1.42 118 1.42
111 0.726 0.374 0.714- 116 1.42 159 1.42 171 1.42
112 0.601 0.287 0.270- 115 1.42 108 1.42 120 1.42
113 0.726 0.292 0.716- 110 1.42 173 1.42 159 1.42
114 0.601 0.369 0.269- 109 1.42 108 1.42 122 1.43
115 0.517 0.287 0.270- 112 1.42 53 1.42 71 1.42
116 0.643 0.374 0.714- 124 1.42 111 1.42 106 1.43
117 0.726 0.408 0.287- 122 1.42 177 1.42 161 1.43
118 0.601 0.253 0.697- 121 1.42 110 1.42 126 1.42
119 0.518 0.412 0.694- 75 1.42 59 1.42 124 1.42
120 0.642 0.248 0.289- 123 1.42 128 1.42 112 1.42
121 0.518 0.253 0.697- 118 1.42 61 1.42 77 1.43
122 0.642 0.408 0.287- 117 1.42 130 1.42 114 1.43
123 0.726 0.248 0.289- 120 1.42 183 1.42 167 1.42
124 0.602 0.412 0.694- 116 1.42 119 1.42 132 1.42
125 0.517 0.443 0.316- 81 1.42 65 1.42 130 1.43
126 0.643 0.218 0.667- 129 1.42 134 1.42 118 1.42
127 0.727 0.446 0.662- 132 1.42 171 1.42 187 1.43
128 0.601 0.214 0.321- 131 1.42 120 1.42 136 1.42
129 0.726 0.218 0.667- 126 1.42 189 1.42 173 1.43
130 0.601 0.443 0.317- 138 1.42 122 1.42 125 1.43
131 0.518 0.214 0.321- 128 1.42 87 1.42 71 1.42
132 0.643 0.446 0.662- 127 1.42 140 1.42 124 1.42
133 0.726 0.472 0.356- 138 1.41 177 1.42 193 1.43
134 0.601 0.190 0.626- 137 1.42 142 1.42 126 1.42
135 0.518 0.474 0.621- 140 1.43 75 1.43 91 1.44
136 0.643 0.186 0.362- 139 1.42 128 1.42 144 1.42
137 0.518 0.190 0.626- 134 1.42 77 1.42 93 1.42
138 0.643 0.473 0.355- 133 1.41 130 1.42 146 1.44
139 0.726 0.186 0.362- 136 1.42 183 1.42 199 1.42
140 0.602 0.474 0.620- 132 1.42 148 1.43 135 1.43
141 0.517 0.496 0.402- 97 1.44 81 1.44 146 1.45
142 0.643 0.170 0.577- 145 1.42 134 1.42 150 1.43
143 0.726 0.494 0.570- 148 1.41 187 1.42 203 1.43
144 0.601 0.167 0.412- 147 1.42 152 1.42 136 1.42
145 0.726 0.170 0.577- 142 1.42 189 1.42 205 1.42
146 0.602 0.497 0.402- 138 1.44 141 1.45 154 1.45
147 0.518 0.167 0.412- 144 1.42 103 1.42 87 1.43
148 0.643 0.494 0.571- 143 1.41 140 1.43 156 1.44
149 0.727 0.505 0.459- 193 1.42 203 1.43 154 1.43
150 0.601 0.159 0.523- 153 1.42 152 1.42 142 1.43
151 0.518 0.504 0.516- 156 1.43 91 1.45 97 1.45
152 0.643 0.158 0.467- 155 1.42 150 1.42 144 1.42
153 0.518 0.159 0.523- 150 1.42 103 1.42 93 1.42
154 0.643 0.507 0.459- 149 1.43 156 1.45 146 1.45
155 0.726 0.158 0.467- 152 1.42 199 1.42 205 1.42
156 0.602 0.506 0.516- 151 1.43 148 1.44 154 1.45
157 0.976 0.328 0.262- 160 1.42 5 1.42 11 1.42
158 0.851 0.333 0.721- 159 1.42 162 1.42 168 1.43
159 0.768 0.333 0.721- 158 1.42 111 1.42 113 1.42
160 0.892 0.328 0.262- 157 1.42 164 1.42 166 1.42
161 0.767 0.369 0.269- 166 1.42 105 1.42 117 1.43
162 0.893 0.292 0.716- 165 1.42 158 1.42 170 1.42
163 0.976 0.374 0.713- 168 1.42 3 1.42 15 1.42
164 0.851 0.287 0.269- 167 1.42 160 1.42 172 1.43
165 0.976 0.292 0.715- 162 1.42 17 1.42 3 1.42
166 0.851 0.369 0.268- 161 1.42 174 1.42 160 1.42
167 0.767 0.287 0.270- 164 1.42 105 1.42 123 1.42
168 0.893 0.374 0.714- 163 1.42 176 1.42 158 1.43
169 0.976 0.408 0.287- 174 1.42 21 1.42 5 1.43
170 0.851 0.253 0.697- 173 1.42 162 1.42 178 1.42
171 0.768 0.412 0.694- 176 1.42 127 1.42 111 1.42
172 0.892 0.248 0.289- 175 1.42 180 1.42 164 1.43
173 0.768 0.253 0.697- 170 1.42 113 1.42 129 1.43
174 0.892 0.408 0.287- 169 1.42 182 1.42 166 1.42
175 0.976 0.248 0.289- 172 1.42 11 1.42 27 1.42
176 0.851 0.412 0.694- 171 1.42 168 1.42 184 1.42
177 0.767 0.443 0.317- 182 1.42 117 1.42 133 1.42
178 0.893 0.218 0.667- 181 1.42 170 1.42 186 1.42
179 0.976 0.447 0.662- 184 1.42 15 1.42 31 1.42
180 0.851 0.214 0.320- 183 1.42 172 1.42 188 1.42
181 0.976 0.218 0.667- 178 1.42 33 1.42 17 1.42
182 0.851 0.443 0.317- 177 1.42 190 1.42 174 1.42
183 0.767 0.214 0.321- 180 1.42 139 1.42 123 1.42
184 0.893 0.446 0.662- 179 1.42 192 1.42 176 1.42
185 0.976 0.471 0.357- 190 1.42 21 1.42 37 1.42
186 0.851 0.190 0.626- 189 1.42 194 1.42 178 1.42
187 0.768 0.474 0.620- 192 1.42 143 1.42 127 1.43
188 0.893 0.187 0.362- 191 1.42 180 1.42 196 1.42
189 0.768 0.190 0.626- 186 1.42 129 1.42 145 1.42
190 0.892 0.471 0.357- 185 1.42 182 1.42 198 1.42
191 0.976 0.187 0.362- 188 1.42 27 1.42 43 1.43
192 0.851 0.474 0.620- 187 1.42 184 1.42 200 1.42
193 0.768 0.493 0.405- 198 1.42 149 1.42 133 1.43
194 0.893 0.170 0.577- 197 1.42 186 1.42 202 1.43
195 0.976 0.494 0.571- 200 1.42 31 1.42 47 1.43
196 0.851 0.167 0.412- 199 1.42 204 1.42 188 1.42
197 0.976 0.170 0.577- 194 1.42 33 1.42 49 1.42
198 0.851 0.492 0.405- 193 1.42 190 1.42 206 1.43
199 0.768 0.167 0.412- 196 1.42 155 1.42 139 1.42
200 0.892 0.494 0.570- 195 1.42 192 1.42 208 1.43
201 0.976 0.503 0.460- 206 1.41 37 1.42 47 1.43
202 0.851 0.159 0.523- 205 1.42 204 1.42 194 1.43
203 0.768 0.504 0.516- 208 1.41 149 1.43 143 1.43
204 0.893 0.158 0.467- 207 1.42 202 1.42 196 1.42
205 0.768 0.159 0.523- 202 1.42 155 1.42 145 1.42
206 0.893 0.503 0.460- 201 1.41 208 1.43 198 1.43
207 0.976 0.158 0.467- 204 1.42 43 1.42 49 1.42
208 0.851 0.504 0.516- 203 1.41 206 1.43 200 1.43
209 0.472 0.675 0.417- 216 1.76 210 2.29 211 2.46 214 2.91
210 0.601 0.695 0.417- 209 2.29 211 2.55
211 0.518 0.710 0.512- 213 2.06 214 2.37 209 2.46 210 2.55
212 0.410 0.679 0.633- 214 2.22 213 2.24
213 0.520 0.664 0.580- 211 2.06 212 2.24 214 2.49
214 0.391 0.682 0.533- 217 2.11 212 2.22 211 2.37 213 2.49 209 2.91
215 0.254 0.685 0.411- 217 2.18 216 2.34
216 0.387 0.704 0.395- 209 1.76 215 2.34 217 2.49
217 0.307 0.721 0.487- 214 2.11 215 2.18 216 2.49
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)
0.225976370 0.327602050 0.261964460
0.101381860 0.333321210 0.720236800
0.017929300 0.333210220 0.720652720
0.142354050 0.327570240 0.261875870
0.017231790 0.368604910 0.267933420
0.142793190 0.292307890 0.714701870
0.226312500 0.374445830 0.712244510
0.100913250 0.286714400 0.268857970
0.226314130 0.292399240 0.714522340
0.100763920 0.368542870 0.267954660
0.017339420 0.286748370 0.268929780
0.142744340 0.374233130 0.712473420
0.225714910 0.407373700 0.286945280
0.101344210 0.253288060 0.696732630
0.017727840 0.412562140 0.693043360
0.142487420 0.248087000 0.288665010
0.017821030 0.253215710 0.696922580
0.142157130 0.407316760 0.286919660
0.226006900 0.248091470 0.288706770
0.101226840 0.412700890 0.692767980
0.017124870 0.442150530 0.316989870
0.142780790 0.218461710 0.666547890
0.226027760 0.447870260 0.662117050
0.101040210 0.214036070 0.320340330
0.226228810 0.218470630 0.666508870
0.100583590 0.441919360 0.317334000
0.017459740 0.214051340 0.320360680
0.142565120 0.447111160 0.661456620
0.225169440 0.470551330 0.357585860
0.101263160 0.189957950 0.625960460
0.017436290 0.474432150 0.619894750
0.142554890 0.186523190 0.362229890
0.017710240 0.189970720 0.626008580
0.141775570 0.470509250 0.357758920
0.226059490 0.186500370 0.362228090
0.100882410 0.474751420 0.619868870
0.017141180 0.491970360 0.405677150
0.142702790 0.169513520 0.577160710
0.225776570 0.496561830 0.572230800
0.101085790 0.167324820 0.412036230
0.226201760 0.169494640 0.577155860
0.100322960 0.492093020 0.405692770
0.017594130 0.167337490 0.412058240
0.142459930 0.495073900 0.570908240
0.225472350 0.506052010 0.459290530
0.101157100 0.158515930 0.522928560
0.017359580 0.504368780 0.516105850
0.142602420 0.157765820 0.466723670
0.017675820 0.158552690 0.522956130
0.141437980 0.505454190 0.459448880
0.226149920 0.157736990 0.466721850
0.100388430 0.505208010 0.516289390
0.476050480 0.327859030 0.262778680
0.351116190 0.333289310 0.720284500
0.267730050 0.333435520 0.719841330
0.392476750 0.327717080 0.262431510
0.267434660 0.368562430 0.268073500
0.392596630 0.292201710 0.715159140
0.476091760 0.373790120 0.714029540
0.351050040 0.286808670 0.269223060
0.476171520 0.291968170 0.715687730
0.350943430 0.368661620 0.268181470
0.267520350 0.286730640 0.269020890
0.392593880 0.374211740 0.713241490
0.475899960 0.407993630 0.286667660
0.351187560 0.253260500 0.696759120
0.267523900 0.413192110 0.693041270
0.392554300 0.248163490 0.288972660
0.267725610 0.253343890 0.696572750
0.392344760 0.407722490 0.286558540
0.476022120 0.248229390 0.289115450
0.351302700 0.413057410 0.693596950
0.266930260 0.442039100 0.317182130
0.392714360 0.218403450 0.666668710
0.476034110 0.446187470 0.663261430
0.351084500 0.214030670 0.320442340
0.476186260 0.218338850 0.666795670
0.350639830 0.442503330 0.316393650
0.267513710 0.214016390 0.320384210
0.393055030 0.447739840 0.663902960
0.475228270 0.472856010 0.354388180
0.351243460 0.189947180 0.625972210
0.266969490 0.477212680 0.621899720
0.392576590 0.186470110 0.362287000
0.267692460 0.189948170 0.625949330
0.392104650 0.472217410 0.354905360
0.476063550 0.186464990 0.362311760
0.351933810 0.479467710 0.625091590
0.266148990 0.492634180 0.405017010
0.392717970 0.169515740 0.577183110
0.476895800 0.493541100 0.571198520
0.351088050 0.167245350 0.412054240
0.476209640 0.169538300 0.577208520
0.350185310 0.494434290 0.403104290
0.267594160 0.167271310 0.412038220
0.392320690 0.494650510 0.571011080
0.476087940 0.504127130 0.458223040
0.351173980 0.158476190 0.522951760
0.267272580 0.510793060 0.517503990
0.392621040 0.157715400 0.466754640
0.267684610 0.158472580 0.522934770
0.391455670 0.504469740 0.458492560
0.476164500 0.157718980 0.466781330
0.351593760 0.505020240 0.516208210
0.725853500 0.327871150 0.262922020
0.601187170 0.332924030 0.721644820
0.517666680 0.332913000 0.721604050
0.642317100 0.327950230 0.263158880
0.517434220 0.368872880 0.268760730
0.642706290 0.291947480 0.715923370
0.726437200 0.373860150 0.713925940
0.600939910 0.287014940 0.269848440
0.726332410 0.291976310 0.715847700
0.600891340 0.368944300 0.269109390
0.517494510 0.286966680 0.269748260
0.642845960 0.373818720 0.713955880
0.725833560 0.407886610 0.287203300
0.601207430 0.253009080 0.697410140
0.517743160 0.412058610 0.693933430
0.642460050 0.248284730 0.289229540
0.517670570 0.253026700 0.697319520
0.642358930 0.408049000 0.287421110
0.725915400 0.248259160 0.289147380
0.601528930 0.412163200 0.693723730
0.517167980 0.443305030 0.315921630
0.642732980 0.218338940 0.666923430
0.726584470 0.446298580 0.661892010
0.601052490 0.214091320 0.320600470
0.726237550 0.218362730 0.666894030
0.601151650 0.443462140 0.316516690
0.517512610 0.214077420 0.320584690
0.643337840 0.446242380 0.662230900
0.726020420 0.472396510 0.356107330
0.601250290 0.189954900 0.626106350
0.518214910 0.473960410 0.621458880
0.642569220 0.186483800 0.362344050
0.517683500 0.189943120 0.626074390
0.642837530 0.473291780 0.355112840
0.726050720 0.186498530 0.362328600
0.602182320 0.473940650 0.620468400
0.516679760 0.495911050 0.402010760
0.642708470 0.169590160 0.577250470
0.726423520 0.493705020 0.570433050
0.601101700 0.167250310 0.412110230
0.726211890 0.169603110 0.577241760
0.601660600 0.497163880 0.402174250
0.517611550 0.167238870 0.412099680
0.643272720 0.493719530 0.570816560
0.726696840 0.505090780 0.459075910
0.601182170 0.158548230 0.523015260
0.517838450 0.504444270 0.515557970
0.642630780 0.157765590 0.466810590
0.517695420 0.158520980 0.522995060
0.642646310 0.507133590 0.458614420
0.726170510 0.157783370 0.466803370
0.601667860 0.505768900 0.516376000
0.975790830 0.327647140 0.261986890
0.851412330 0.333065510 0.721286740
0.767900860 0.333014900 0.721461980
0.892210290 0.327731390 0.262228970
0.767268370 0.368833790 0.268682150
0.892875550 0.292065760 0.715585860
0.976414700 0.374029660 0.713265640
0.850817760 0.286861630 0.269306290
0.976421290 0.292134310 0.715339350
0.850716650 0.368738030 0.268311030
0.767328160 0.286943920 0.269566590
0.892908200 0.373953370 0.713598060
0.975717150 0.407534210 0.286610530
0.851343340 0.253116680 0.697212870
0.767973550 0.412303690 0.693659300
0.892405120 0.248178800 0.288865500
0.767775880 0.253095980 0.697301810
0.892233150 0.407670300 0.286727020
0.975901320 0.248142720 0.288747290
0.851451980 0.412375330 0.693509020
0.767399230 0.442803970 0.316863760
0.892794020 0.218406170 0.666808670
0.976133490 0.446605790 0.661537920
0.851016000 0.214083630 0.320473720
0.976279960 0.218415800 0.666738430
0.850941680 0.442540970 0.316803800
0.767456660 0.214090530 0.320541610
0.892729990 0.446457840 0.661645990
0.975768010 0.470997030 0.357188130
0.851260980 0.189990050 0.626065850
0.767841810 0.473932210 0.619807290
0.892546830 0.186531530 0.362282410
0.767698830 0.189995110 0.626100370
0.892459010 0.471270620 0.356987760
0.976042990 0.186545730 0.362246260
0.851160950 0.474009060 0.619885970
0.767796380 0.493275990 0.404982980
0.892697510 0.169605110 0.577220350
0.975741440 0.493977450 0.570541770
0.851099980 0.167320920 0.412087190
0.976207310 0.169576700 0.577192390
0.851043060 0.492380340 0.405370070
0.767606170 0.167293150 0.412111910
0.892494240 0.493686380 0.570407440
0.975709770 0.503436780 0.459741120
0.851167870 0.158587960 0.522989890
0.767728140 0.504204840 0.515670030
0.892615290 0.157818680 0.466778810
0.767686750 0.158587730 0.523013840
0.892575300 0.503350940 0.459632370
0.976153740 0.157815660 0.466751560
0.850913770 0.503813860 0.515842630
0.471836610 0.674524940 0.417016060
0.601381450 0.695454860 0.417012530
0.518338320 0.709793480 0.511523190
0.410114990 0.679141500 0.632624830
0.519702310 0.663582900 0.580481090
0.390914470 0.681849800 0.533103980
0.254482650 0.685484380 0.410920130
0.386858960 0.703883550 0.395291640
0.306917370 0.721248970 0.487147750
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)
0.22597637 0.32760205 0.26196446
0.10138186 0.33332121 0.72023680
0.01792930 0.33321022 0.72065272
0.14235405 0.32757024 0.26187587
0.01723179 0.36860491 0.26793342
0.14279319 0.29230789 0.71470187
0.22631250 0.37444583 0.71224451
0.10091325 0.28671440 0.26885797
0.22631413 0.29239924 0.71452234
0.10076392 0.36854287 0.26795466
0.01733942 0.28674837 0.26892978
0.14274434 0.37423313 0.71247342
0.22571491 0.40737370 0.28694528
0.10134421 0.25328806 0.69673263
0.01772784 0.41256214 0.69304336
0.14248742 0.24808700 0.28866501
0.01782103 0.25321571 0.69692258
0.14215713 0.40731676 0.28691966
0.22600690 0.24809147 0.28870677
0.10122684 0.41270089 0.69276798
0.01712487 0.44215053 0.31698987
0.14278079 0.21846171 0.66654789
0.22602776 0.44787026 0.66211705
0.10104021 0.21403607 0.32034033
0.22622881 0.21847063 0.66650887
0.10058359 0.44191936 0.31733400
0.01745974 0.21405134 0.32036068
0.14256512 0.44711116 0.66145662
0.22516944 0.47055133 0.35758586
0.10126316 0.18995795 0.62596046
0.01743629 0.47443215 0.61989475
0.14255489 0.18652319 0.36222989
0.01771024 0.18997072 0.62600858
0.14177557 0.47050925 0.35775892
0.22605949 0.18650037 0.36222809
0.10088241 0.47475142 0.61986887
0.01714118 0.49197036 0.40567715
0.14270279 0.16951352 0.57716071
0.22577657 0.49656183 0.57223080
0.10108579 0.16732482 0.41203623
0.22620176 0.16949464 0.57715586
0.10032296 0.49209302 0.40569277
0.01759413 0.16733749 0.41205824
0.14245993 0.49507390 0.57090824
0.22547235 0.50605201 0.45929053
0.10115710 0.15851593 0.52292856
0.01735958 0.50436878 0.51610585
0.14260242 0.15776582 0.46672367
0.01767582 0.15855269 0.52295613
0.14143798 0.50545419 0.45944888
0.22614992 0.15773699 0.46672185
0.10038843 0.50520801 0.51628939
0.47605048 0.32785903 0.26277868
0.35111619 0.33328931 0.72028450
0.26773005 0.33343552 0.71984133
0.39247675 0.32771708 0.26243151
0.26743466 0.36856243 0.26807350
0.39259663 0.29220171 0.71515914
0.47609176 0.37379012 0.71402954
0.35105004 0.28680867 0.26922306
0.47617152 0.29196817 0.71568773
0.35094343 0.36866162 0.26818147
0.26752035 0.28673064 0.26902089
0.39259388 0.37421174 0.71324149
0.47589996 0.40799363 0.28666766
0.35118756 0.25326050 0.69675912
0.26752390 0.41319211 0.69304127
0.39255430 0.24816349 0.28897266
0.26772561 0.25334389 0.69657275
0.39234476 0.40772249 0.28655854
0.47602212 0.24822939 0.28911545
0.35130270 0.41305741 0.69359695
0.26693026 0.44203910 0.31718213
0.39271436 0.21840345 0.66666871
0.47603411 0.44618747 0.66326143
0.35108450 0.21403067 0.32044234
0.47618626 0.21833885 0.66679567
0.35063983 0.44250333 0.31639365
0.26751371 0.21401639 0.32038421
0.39305503 0.44773984 0.66390296
0.47522827 0.47285601 0.35438818
0.35124346 0.18994718 0.62597221
0.26696949 0.47721268 0.62189972
0.39257659 0.18647011 0.36228700
0.26769246 0.18994817 0.62594933
0.39210465 0.47221741 0.35490536
0.47606355 0.18646499 0.36231176
0.35193381 0.47946771 0.62509159
0.26614899 0.49263418 0.40501701
0.39271797 0.16951574 0.57718311
0.47689580 0.49354110 0.57119852
0.35108805 0.16724535 0.41205424
0.47620964 0.16953830 0.57720852
0.35018531 0.49443429 0.40310429
0.26759416 0.16727131 0.41203822
0.39232069 0.49465051 0.57101108
0.47608794 0.50412713 0.45822304
0.35117398 0.15847619 0.52295176
0.26727258 0.51079306 0.51750399
0.39262104 0.15771540 0.46675464
0.26768461 0.15847258 0.52293477
0.39145567 0.50446974 0.45849256
0.47616450 0.15771898 0.46678133
0.35159376 0.50502024 0.51620821
0.72585350 0.32787115 0.26292202
0.60118717 0.33292403 0.72164482
0.51766668 0.33291300 0.72160405
0.64231710 0.32795023 0.26315888
0.51743422 0.36887288 0.26876073
0.64270629 0.29194748 0.71592337
0.72643720 0.37386015 0.71392594
0.60093991 0.28701494 0.26984844
0.72633241 0.29197631 0.71584770
0.60089134 0.36894430 0.26910939
0.51749451 0.28696668 0.26974826
0.64284596 0.37381872 0.71395588
0.72583356 0.40788661 0.28720330
0.60120743 0.25300908 0.69741014
0.51774316 0.41205861 0.69393343
0.64246005 0.24828473 0.28922954
0.51767057 0.25302670 0.69731952
0.64235893 0.40804900 0.28742111
0.72591540 0.24825916 0.28914738
0.60152893 0.41216320 0.69372373
0.51716798 0.44330503 0.31592163
0.64273298 0.21833894 0.66692343
0.72658447 0.44629858 0.66189201
0.60105249 0.21409132 0.32060047
0.72623755 0.21836273 0.66689403
0.60115165 0.44346214 0.31651669
0.51751261 0.21407742 0.32058469
0.64333784 0.44624238 0.66223090
0.72602042 0.47239651 0.35610733
0.60125029 0.18995490 0.62610635
0.51821491 0.47396041 0.62145888
0.64256922 0.18648380 0.36234405
0.51768350 0.18994312 0.62607439
0.64283753 0.47329178 0.35511284
0.72605072 0.18649853 0.36232860
0.60218232 0.47394065 0.62046840
0.51667976 0.49591105 0.40201076
0.64270847 0.16959016 0.57725047
0.72642352 0.49370502 0.57043305
0.60110170 0.16725031 0.41211023
0.72621189 0.16960311 0.57724176
0.60166060 0.49716388 0.40217425
0.51761155 0.16723887 0.41209968
0.64327272 0.49371953 0.57081656
0.72669684 0.50509078 0.45907591
0.60118217 0.15854823 0.52301526
0.51783845 0.50444427 0.51555797
0.64263078 0.15776559 0.46681059
0.51769542 0.15852098 0.52299506
0.64264631 0.50713359 0.45861442
0.72617051 0.15778337 0.46680337
0.60166786 0.50576890 0.51637600
0.97579083 0.32764714 0.26198689
0.85141233 0.33306551 0.72128674
0.76790086 0.33301490 0.72146198
0.89221029 0.32773139 0.26222897
0.76726837 0.36883379 0.26868215
0.89287555 0.29206576 0.71558586
0.97641470 0.37402966 0.71326564
0.85081776 0.28686163 0.26930629
0.97642129 0.29213431 0.71533935
0.85071665 0.36873803 0.26831103
0.76732816 0.28694392 0.26956659
0.89290820 0.37395337 0.71359806
0.97571715 0.40753421 0.28661053
0.85134334 0.25311668 0.69721287
0.76797355 0.41230369 0.69365930
0.89240512 0.24817880 0.28886550
0.76777588 0.25309598 0.69730181
0.89223315 0.40767030 0.28672702
0.97590132 0.24814272 0.28874729
0.85145198 0.41237533 0.69350902
0.76739923 0.44280397 0.31686376
0.89279402 0.21840617 0.66680867
0.97613349 0.44660579 0.66153792
0.85101600 0.21408363 0.32047372
0.97627996 0.21841580 0.66673843
0.85094168 0.44254097 0.31680380
0.76745666 0.21409053 0.32054161
0.89272999 0.44645784 0.66164599
0.97576801 0.47099703 0.35718813
0.85126098 0.18999005 0.62606585
0.76784181 0.47393221 0.61980729
0.89254683 0.18653153 0.36228241
0.76769883 0.18999511 0.62610037
0.89245901 0.47127062 0.35698776
0.97604299 0.18654573 0.36224626
0.85116095 0.47400906 0.61988597
0.76779638 0.49327599 0.40498298
0.89269751 0.16960511 0.57722035
0.97574144 0.49397745 0.57054177
0.85109998 0.16732092 0.41208719
0.97620731 0.16957670 0.57719239
0.85104306 0.49238034 0.40537007
0.76760617 0.16729315 0.41211191
0.89249424 0.49368638 0.57040744
0.97570977 0.50343678 0.45974112
0.85116787 0.15858796 0.52298989
0.76772814 0.50420484 0.51567003
0.89261529 0.15781868 0.46677881
0.76768675 0.15858773 0.52301384
0.89257530 0.50335094 0.45963237
0.97615374 0.15781566 0.46675156
0.85091377 0.50381386 0.51584263
0.47183661 0.67452494 0.41701606
0.60138145 0.69545486 0.41701253
0.51833832 0.70979348 0.51152319
0.41011499 0.67914150 0.63262483
0.51970231 0.66358290 0.58048109
0.39091447 0.68184980 0.53310398
0.25448265 0.68548438 0.41092013
0.38685896 0.70388355 0.39529164
0.30691737 0.72124897 0.48714775
position of ions in cartesian coordinates (Angst):
3.84159829 9.82806150 5.76321812
1.72349162 9.99963630 15.84520960
0.30479810 9.99630660 15.85435984
2.42001885 9.82710720 5.76126914
0.29294043 11.05814730 5.89453524
2.42748423 8.76923670 15.72344114
3.84731250 11.23337490 15.66937922
1.71552525 8.60143200 5.91487534
3.84734021 8.77197720 15.71949148
1.71298664 11.05628610 5.89500252
0.29477014 8.60245110 5.91645516
2.42665378 11.22699390 15.67441524
3.83715347 12.22121100 6.31279616
1.72285157 7.59864180 15.32811786
0.30137328 12.37686420 15.24695392
2.42228614 7.44261000 6.35063022
0.30295751 7.59647130 15.33229676
2.41667121 12.21950280 6.31223252
3.84211730 7.44274410 6.35154894
1.72085628 12.38102670 15.24089556
0.29112279 13.26451590 6.97377714
2.42727343 6.55385130 14.66405358
3.84247192 13.43610780 14.56657510
1.71768357 6.42108210 7.04748726
3.84588977 6.55411890 14.66319514
1.70992103 13.25758080 6.98134800
0.29681558 6.42154020 7.04793496
2.42360704 13.41333480 14.55204564
3.82788048 14.11653990 7.86688892
1.72147372 5.69873850 13.77113012
0.29641693 14.23296450 13.63768450
2.42343313 5.59569570 7.96905758
0.30107408 5.69912160 13.77218876
2.41018469 14.11527750 7.87069624
3.84301133 5.59501110 7.96901798
1.71500097 14.24254260 13.63711514
0.29140006 14.75911080 8.92489730
2.42594743 5.08540560 12.69753562
3.83820169 14.89685490 12.58907760
1.71845843 5.01974460 9.06479706
3.84542992 5.08483920 12.69742892
1.70549032 14.76279060 8.92524094
0.29910021 5.02012470 9.06528128
2.42181881 14.85221700 12.55998128
3.83302995 15.18156030 10.10439166
1.71967070 4.75547790 11.50442832
0.29511286 15.13106340 11.35432870
2.42424114 4.73297460 10.26792074
0.30048894 4.75658070 11.50503486
2.40444566 15.16362570 10.10787536
3.84454864 4.73210970 10.26788070
1.70660331 15.15624030 11.35836658
8.09285816 9.83577090 5.78113096
5.96897523 9.99867930 15.84625900
4.55141085 10.00306560 15.83650926
6.67210475 9.83151240 5.77349322
4.54638922 11.05687290 5.89761700
6.67414271 8.76605130 15.73350108
8.09355992 11.21370360 15.70864988
5.96785068 8.60426010 5.92290732
8.09491584 8.75904510 15.74513006
5.96603831 11.05984860 5.89999234
4.54784595 8.60191920 5.91845958
6.67409596 11.22635220 15.69131278
8.09029932 12.23980890 6.30668852
5.97018852 7.59781500 15.32870064
4.54790630 12.39576330 15.24690794
6.67342310 7.44490470 6.35739852
4.55133537 7.60031670 15.32460050
6.66986092 12.23167470 6.30428788
8.09237604 7.44688170 6.36053990
5.97214590 12.39172230 15.25913290
4.53781442 13.26117300 6.97800686
6.67614412 6.55210350 14.66671162
8.09257987 13.38562410 14.59175146
5.96843650 6.42092010 7.04973148
8.09516642 6.55016550 14.66950474
5.96087711 13.27509990 6.96066030
4.54773307 6.42049170 7.04845262
6.68193551 13.43219520 14.60586512
8.07888059 14.18568030 7.79653996
5.97113882 5.69841540 13.77138862
4.53848133 14.31638040 13.68179384
6.67380203 5.59410330 7.97031400
4.55077182 5.69844510 13.77088526
6.66577905 14.16652230 7.80791792
8.09308035 5.59394970 7.97085872
5.98287477 14.38403130 13.75201498
4.52453283 14.77902540 8.91037422
6.67620549 5.08547220 12.69802842
8.10722860 14.80623300 12.56636744
5.96849685 5.01736050 9.06519328
8.09556388 5.08614900 12.69858744
5.95315027 14.83302870 8.86829438
4.54910072 5.01813930 9.06484084
6.66945173 14.83951530 12.56224376
8.09349498 15.12381390 10.08090688
5.96995766 4.75428570 11.50493872
4.54363386 15.32379180 11.38508778
6.67455768 4.73146200 10.26860208
4.55063837 4.75417740 11.50456494
6.65474639 15.13409220 10.08683632
8.09479650 4.73156940 10.26918926
5.97709392 15.15060720 11.35658062
12.33950950 9.83613450 5.78428444
10.22018189 9.98772090 15.87618604
8.80033356 9.98739000 15.87528910
10.91939070 9.83850690 5.78949536
8.79638174 11.06618640 5.91273606
10.92600693 8.75842440 15.75031414
12.34943240 11.21580450 15.70637068
10.21597847 8.61044820 5.93666568
12.34765097 8.75928930 15.74864940
10.21515278 11.06832900 5.92040658
8.79740667 8.60900040 5.93446172
10.92838132 11.21456160 15.70702936
12.33917052 12.23659830 6.31847260
10.22052631 7.59027240 15.34302308
8.80163372 12.36175830 15.26653546
10.92182085 7.44854190 6.36304988
8.80039969 7.59080100 15.34102944
10.92010181 12.24147000 6.32326442
12.34056180 7.44777480 6.36124236
10.22599181 12.36489600 15.26192206
8.79185566 13.29915090 6.95027586
10.92646066 6.55016820 14.67231546
12.35193599 13.38895740 14.56162422
10.21789233 6.42273960 7.05321034
12.34603835 6.55088190 14.67166866
10.21957805 13.30386420 6.96336718
8.79771437 6.42232260 7.05286318
10.93674328 13.38727140 14.56907980
12.34234714 14.17189530 7.83436126
10.22125493 5.69864700 13.77433970
8.80965347 14.21881230 13.67209536
10.92367674 5.59451400 7.97156910
8.80061950 5.69829360 13.77363658
10.92823801 14.19875340 7.81248248
12.34286224 5.59495590 7.97122920
10.23709944 14.21821950 13.65030480
8.78355592 14.87733150 8.84423672
10.92604399 5.08770480 12.69951034
12.34919984 14.81115060 12.54952710
10.21872890 5.01750930 9.06642506
12.34560213 5.08809330 12.69931872
10.22823020 14.91491640 8.84783350
8.79939635 5.01716610 9.06619296
10.93563624 14.81158590 12.55796432
12.35384628 15.15272340 10.09967002
10.22009689 4.75644690 11.50633572
8.80325365 15.13332810 11.34227534
10.92472326 4.73296770 10.26983298
8.80082214 4.75562940 11.50589132
10.92498727 15.21400770 10.08951724
12.34489867 4.73350110 10.26967414
10.22835362 15.17306700 11.36027200
16.58844411 9.82941420 5.76371158
14.47400961 9.99196530 15.86830828
13.05431462 9.99044700 15.87216356
15.16757493 9.83194170 5.76903734
13.04356229 11.06501370 5.91100730
15.17888435 8.76197280 15.74288892
16.59904990 11.22088980 15.69184408
14.46390192 8.60584890 5.92473838
16.59916193 8.76402930 15.73746570
14.46218305 11.06214090 5.90284266
13.04457872 8.60831760 5.93046498
15.17943940 11.21860110 15.69915732
16.58719155 12.22602630 6.30543166
14.47283678 7.59350040 15.33868314
13.05555035 12.36911070 15.26050460
15.17088704 7.44536400 6.35504100
13.05218996 7.59287940 15.34063982
15.16796355 12.23010900 6.30799444
16.59032244 7.44428160 6.35244038
14.47468366 12.37125990 15.25719844
13.04578691 13.28411910 6.97100272
15.17749834 6.55218510 14.66979074
16.59426933 13.39817370 14.55383424
14.46727200 6.42250890 7.05042184
16.59675932 6.55247400 14.66824546
14.46600856 13.27622910 6.96968360
13.04676322 6.42271590 7.05191542
15.17640983 13.39373520 14.55621178
16.58805617 14.12991090 7.85813886
14.47143666 5.69970150 13.77344870
13.05331077 14.21796630 13.63576038
15.17329611 5.59594590 7.97021302
13.05088011 5.69985330 13.77420814
15.17180317 14.13811860 7.85373072
16.59273083 5.59637190 7.96941772
14.46973615 14.22027180 13.63749134
13.05253846 14.79827970 8.90962556
15.17585767 5.08815330 12.69884770
16.58760448 14.81932350 12.55191894
14.46869966 5.01962760 9.06591818
16.59552427 5.08730100 12.69823258
14.46773202 14.77141020 8.91814154
13.04930489 5.01879450 9.06646202
15.17240208 14.81059140 12.54896368
16.58706609 15.10310340 10.11430464
14.46985379 4.75763880 11.50577758
13.05137838 15.12614520 11.34474066
15.17445993 4.73456040 10.26913382
13.05067475 4.75763190 11.50630448
15.17378010 15.10052820 10.11191214
16.59461358 4.73446980 10.26853432
14.46553409 15.11441580 11.34853786
8.02122237 20.23574820 9.17435332
10.22348465 20.86364580 9.17427566
8.81175144 21.29380440 11.25351018
6.97195483 20.37424500 13.91774626
8.83493927 19.90748700 12.77058398
6.64554599 20.45549400 11.72828756
4.32620505 20.56453140 9.04024286
6.57660232 21.11650650 8.69641608
5.21759529 21.63746910 10.71725050
--------------------------------------------------------------------------------------------------------
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 1060944. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24814. 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 1699
Maximum index for augmentation-charges 2665 (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) : 0.7655612E+04 (-0.2954996E+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 = 200799.58114233
-Hartree energ DENC = -226952.17426593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2442.43229984
PAW double counting = 26736.56246909 -26416.36949406
entropy T*S EENTRO = -0.00410699
eigenvalues EBANDS = -4036.55776979
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7655.61159795 eV
energy without entropy = 7655.61570494 energy(sigma->0) = 7655.61296695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1614
total energy-change (2. order) :-0.8088838E+04 (-0.7659824E+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 = 200799.58114233
-Hartree energ DENC = -226952.17426593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2442.43229984
PAW double counting = 26736.56246909 -26416.36949406
entropy T*S EENTRO = 0.04985472
eigenvalues EBANDS = -12125.44996402
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.22663456 eV
energy without entropy = -433.27648929 energy(sigma->0) = -433.24325280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1371
total energy-change (2. order) :-0.1611870E+04 (-0.1582383E+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 = 200799.58114233
-Hartree energ DENC = -226952.17426593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2442.43229984
PAW double counting = 26736.56246909 -26416.36949406
entropy T*S EENTRO = 0.06238360
eigenvalues EBANDS = -13737.33247190
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2045.09661357 eV
energy without entropy = -2045.15899717 energy(sigma->0) = -2045.11740810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.7431819E+02 (-0.7262162E+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 = 200799.58114233
-Hartree energ DENC = -226952.17426593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2442.43229984
PAW double counting = 26736.56246909 -26416.36949406
entropy T*S EENTRO = 0.17895436
eigenvalues EBANDS = -13811.76723614
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2119.41480705 eV
energy without entropy = -2119.59376141 energy(sigma->0) = -2119.47445850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.2335762E+01 (-0.2292075E+01)
number of electron 903.9999164 magnetization
augmentation part 40.4178458 magnetization
Broyden mixing:
rms(total) = 0.77422E+01 rms(broyden)= 0.77405E+01
rms(prec ) = 0.86547E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -226952.17426593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2442.43229984
PAW double counting = 26736.56246909 -26416.36949406
entropy T*S EENTRO = 0.16988602
eigenvalues EBANDS = -13814.09393002
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2121.75056927 eV
energy without entropy = -2121.92045530 energy(sigma->0) = -2121.80719795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.2215442E+03 (-0.5685418E+02)
number of electron 903.9999125 magnetization
augmentation part 61.1767832 magnetization
Broyden mixing:
rms(total) = 0.15700E+02 rms(broyden)= 0.15699E+02
rms(prec ) = 0.17351E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1141
0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -229291.57108969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2497.92173096
PAW double counting = 46569.31743238 -46269.68639018
entropy T*S EENTRO = -0.23725584
eigenvalues EBANDS = -11730.76163617
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2343.29474275 eV
energy without entropy = -2343.05748691 energy(sigma->0) = -2343.21565747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) : 0.2561708E+03 (-0.1357612E+02)
number of electron 903.9999161 magnetization
augmentation part 59.1460784 magnetization
Broyden mixing:
rms(total) = 0.91846E+01 rms(broyden)= 0.91845E+01
rms(prec ) = 0.10393E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5854
0.5854 0.5854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -228978.72080362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2501.81691090
PAW double counting = 49797.16731451 -49504.02372797
entropy T*S EENTRO = -0.06498634
eigenvalues EBANDS = -11785.02110181
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.12392853 eV
energy without entropy = -2087.05894219 energy(sigma->0) = -2087.10226642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1305
total energy-change (2. order) : 0.4552904E+02 (-0.2922043E+02)
number of electron 903.9999180 magnetization
augmentation part 34.4010166 magnetization
Broyden mixing:
rms(total) = 0.58266E+01 rms(broyden)= 0.58239E+01
rms(prec ) = 0.77806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9237
2.0398 0.3656 0.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -228923.90844067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2521.40891898
PAW double counting = 62319.53685372 -62029.60827710
entropy T*S EENTRO = -0.11573700
eigenvalues EBANDS = -11810.63067441
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2041.59489069 eV
energy without entropy = -2041.47915370 energy(sigma->0) = -2041.55631169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) : 0.7218969E+02 (-0.1162847E+02)
number of electron 903.9999182 magnetization
augmentation part 42.6470127 magnetization
Broyden mixing:
rms(total) = 0.35118E+01 rms(broyden)= 0.35109E+01
rms(prec ) = 0.38577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8331
2.2502 0.3673 0.3673 0.3476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230073.62841539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2556.49710720
PAW double counting = 84007.82078529 -83729.32336139
entropy T*S EENTRO = 0.01633112
eigenvalues EBANDS = -10612.51011143
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1969.40519882 eV
energy without entropy = -1969.42152994 energy(sigma->0) = -1969.41064252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) : 0.1183168E+01 (-0.7579399E+01)
number of electron 903.9999208 magnetization
augmentation part 43.5401096 magnetization
Broyden mixing:
rms(total) = 0.31726E+01 rms(broyden)= 0.31724E+01
rms(prec ) = 0.34338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7630
2.2288 0.6254 0.3784 0.3784 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230201.00996150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2562.54246910
PAW double counting = 89496.64732615 -89221.41952807
entropy T*S EENTRO = -0.05833105
eigenvalues EBANDS = -10486.64647081
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.22203039 eV
energy without entropy = -1968.16369934 energy(sigma->0) = -1968.20258671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) : 0.8266490E+01 (-0.1439254E+01)
number of electron 903.9999203 magnetization
augmentation part 44.8624397 magnetization
Broyden mixing:
rms(total) = 0.24200E+01 rms(broyden)= 0.24200E+01
rms(prec ) = 0.25175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
2.2155 0.5782 0.5782 0.3430 0.3430 0.2587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230155.70432482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2561.37659396
PAW double counting = 90053.74393608 -89778.37172730
entropy T*S EENTRO = -0.01258371
eigenvalues EBANDS = -10522.70990015
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.95554015 eV
energy without entropy = -1959.94295644 energy(sigma->0) = -1959.95134558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.1025904E+01 (-0.5206975E+00)
number of electron 903.9999204 magnetization
augmentation part 45.4116342 magnetization
Broyden mixing:
rms(total) = 0.21950E+01 rms(broyden)= 0.21949E+01
rms(prec ) = 0.23149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7444
2.1691 0.9418 0.9418 0.3611 0.3611 0.2313 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230139.97474401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2560.98985396
PAW double counting = 90459.00932073 -90183.35079789
entropy T*S EENTRO = -0.05912950
eigenvalues EBANDS = -10537.26660525
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.92963616 eV
energy without entropy = -1958.87050666 energy(sigma->0) = -1958.90992633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1389
total energy-change (2. order) : 0.1466544E+01 (-0.1331678E+01)
number of electron 903.9999203 magnetization
augmentation part 45.7885046 magnetization
Broyden mixing:
rms(total) = 0.17297E+01 rms(broyden)= 0.17297E+01
rms(prec ) = 0.18245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7419
2.1078 1.1674 1.1674 0.3695 0.3695 0.3264 0.2614 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230147.20258360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2560.61536546
PAW double counting = 91344.29447736 -91067.98759126
entropy T*S EENTRO = 0.08287512
eigenvalues EBANDS = -10528.98810107
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.46309220 eV
energy without entropy = -1957.54596732 energy(sigma->0) = -1957.49071724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1218
total energy-change (2. order) :-0.1123432E+01 (-0.1715270E+01)
number of electron 903.9999195 magnetization
augmentation part 47.2844596 magnetization
Broyden mixing:
rms(total) = 0.16420E+01 rms(broyden)= 0.16419E+01
rms(prec ) = 0.18422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7270
2.1076 1.2644 1.2644 0.5354 0.3673 0.3673 0.2762 0.2170 0.1435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230190.19565231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2560.92757527
PAW double counting = 92465.71187086 -92188.89692413
entropy T*S EENTRO = -0.02872552
eigenvalues EBANDS = -10487.82713441
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.58652446 eV
energy without entropy = -1958.55779894 energy(sigma->0) = -1958.57694928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1173
total energy-change (2. order) : 0.4022064E+00 (-0.5014196E+00)
number of electron 903.9999196 magnetization
augmentation part 47.8376817 magnetization
Broyden mixing:
rms(total) = 0.13020E+01 rms(broyden)= 0.13019E+01
rms(prec ) = 0.15231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6847
1.9905 1.6958 0.9630 0.4576 0.4576 0.3558 0.3558 0.2142 0.2142 0.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230251.90286647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2562.01579097
PAW double counting = 93651.86003137 -93374.73701749
entropy T*S EENTRO = -0.07032539
eigenvalues EBANDS = -10427.07239684
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.18431805 eV
energy without entropy = -1958.11399266 energy(sigma->0) = -1958.16087625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.2122886E+00 (-0.2407087E+00)
number of electron 903.9999198 magnetization
augmentation part 47.9200678 magnetization
Broyden mixing:
rms(total) = 0.11225E+01 rms(broyden)= 0.11225E+01
rms(prec ) = 0.13577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6944
1.9868 1.6108 1.1904 0.6659 0.6659 0.3620 0.3620 0.2414 0.2414 0.1794
0.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230268.98357614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2562.23419724
PAW double counting = 93887.30913060 -93609.84555906
entropy T*S EENTRO = 0.03995116
eigenvalues EBANDS = -10410.44863907
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.97202948 eV
energy without entropy = -1958.01198064 energy(sigma->0) = -1957.98534653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1353
total energy-change (2. order) : 0.7645212E+00 (-0.1378058E+00)
number of electron 903.9999197 magnetization
augmentation part 47.4300887 magnetization
Broyden mixing:
rms(total) = 0.98305E+00 rms(broyden)= 0.98304E+00
rms(prec ) = 0.11803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6907
1.8675 1.8675 1.2463 0.7533 0.7533 0.3659 0.3659 0.2799 0.2799 0.2178
0.1587 0.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230300.51492189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2562.79516323
PAW double counting = 94047.89748894 -93770.04072221
entropy T*S EENTRO = -0.11787783
eigenvalues EBANDS = -10378.94910429
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.20750826 eV
energy without entropy = -1957.08963043 energy(sigma->0) = -1957.16821565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1281
total energy-change (2. order) : 0.4145817E+00 (-0.1059737E+00)
number of electron 903.9999195 magnetization
augmentation part 47.3707054 magnetization
Broyden mixing:
rms(total) = 0.86547E+00 rms(broyden)= 0.86545E+00
rms(prec ) = 0.10689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7247
1.8387 1.8387 1.7671 0.8882 0.8882 0.5022 0.3654 0.3654 0.2666 0.2216
0.2013 0.1466 0.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230328.96920356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2563.20953065
PAW double counting = 94200.03707543 -93921.74180147
entropy T*S EENTRO = -0.10337021
eigenvalues EBANDS = -10350.94762322
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1956.79292659 eV
energy without entropy = -1956.68955638 energy(sigma->0) = -1956.75846985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1515
total energy-change (2. order) : 0.8890194E+00 (-0.3359280E+00)
number of electron 903.9999197 magnetization
augmentation part 46.3438084 magnetization
Broyden mixing:
rms(total) = 0.58599E+00 rms(broyden)= 0.58593E+00
rms(prec ) = 0.66313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7024
2.0850 2.0850 1.2187 0.9420 0.9420 0.3640 0.3640 0.4548 0.4548 0.2414
0.2265 0.1873 0.1407 0.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230383.18897486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.16627246
PAW double counting = 94467.05458905 -94187.94817831
entropy T*S EENTRO = -0.06093135
eigenvalues EBANDS = -10297.64914992
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.90390715 eV
energy without entropy = -1955.84297579 energy(sigma->0) = -1955.88359670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1191
total energy-change (2. order) : 0.7276873E-01 (-0.3032022E-01)
number of electron 903.9999197 magnetization
augmentation part 46.5355136 magnetization
Broyden mixing:
rms(total) = 0.46296E+00 rms(broyden)= 0.46295E+00
rms(prec ) = 0.55690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7007
2.1684 2.1684 1.0114 1.0114 0.9354 0.6403 0.6403 0.3630 0.3630 0.2655
0.2655 0.2131 0.1951 0.1419 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230397.11556379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.36787659
PAW double counting = 94601.41962314 -94322.11874893
entropy T*S EENTRO = -0.11056842
eigenvalues EBANDS = -10283.99622278
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.83113841 eV
energy without entropy = -1955.72057000 energy(sigma->0) = -1955.79428227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) :-0.4909561E-01 (-0.1115428E-01)
number of electron 903.9999196 magnetization
augmentation part 46.6829636 magnetization
Broyden mixing:
rms(total) = 0.44884E+00 rms(broyden)= 0.44884E+00
rms(prec ) = 0.57596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7027
2.1472 2.1472 1.1518 1.1518 1.0360 0.6993 0.6993 0.3643 0.3643 0.2915
0.2915 0.2197 0.2197 0.1883 0.1416 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230404.54759747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.39083781
PAW double counting = 94587.20200657 -94307.70448142
entropy T*S EENTRO = -0.12615368
eigenvalues EBANDS = -10276.81731163
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.88023402 eV
energy without entropy = -1955.75408034 energy(sigma->0) = -1955.83818280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1614
total energy-change (2. order) : 0.1466834E+00 (-0.3187489E-02)
number of electron 903.9999196 magnetization
augmentation part 46.5784362 magnetization
Broyden mixing:
rms(total) = 0.39932E+00 rms(broyden)= 0.39932E+00
rms(prec ) = 0.51000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7349
2.1737 2.1737 1.4551 1.4551 1.0353 0.7431 0.7431 0.3648 0.3648 0.4677
0.3659 0.2425 0.2297 0.2163 0.1925 0.1417 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230419.53928911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.56234970
PAW double counting = 94536.68204986 -94256.86771089
entropy T*S EENTRO = -0.10943053
eigenvalues EBANDS = -10262.18398546
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.73355065 eV
energy without entropy = -1955.62412012 energy(sigma->0) = -1955.69707381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1335
total energy-change (2. order) : 0.1753491E+00 (-0.4836231E-02)
number of electron 903.9999196 magnetization
augmentation part 46.3307129 magnetization
Broyden mixing:
rms(total) = 0.29673E+00 rms(broyden)= 0.29672E+00
rms(prec ) = 0.37466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7640
2.2838 2.2838 1.6693 1.6693 1.1080 0.7887 0.7887 0.6111 0.3643 0.3643
0.4171 0.2671 0.2579 0.2093 0.2093 0.1892 0.1417 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230443.63368293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.87224892
PAW double counting = 94499.85069381 -94219.54269308
entropy T*S EENTRO = -0.06674454
eigenvalues EBANDS = -10238.76048953
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.55820157 eV
energy without entropy = -1955.49145703 energy(sigma->0) = -1955.53595339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1371
total energy-change (2. order) : 0.1717172E+00 (-0.6760632E-02)
number of electron 903.9999196 magnetization
augmentation part 46.0880787 magnetization
Broyden mixing:
rms(total) = 0.16989E+00 rms(broyden)= 0.16988E+00
rms(prec ) = 0.21852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7862
2.1985 2.1985 1.9961 1.9961 1.0850 0.8190 0.8190 0.6653 0.6653 0.3642
0.3642 0.3536 0.2852 0.2444 0.2139 0.2075 0.1906 0.1417 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230483.63797280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.40393501
PAW double counting = 94487.67462075 -94206.70058624
entropy T*S EENTRO = -0.01266079
eigenvalues EBANDS = -10199.83628611
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.38648439 eV
energy without entropy = -1955.37382360 energy(sigma->0) = -1955.38226413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1263
total energy-change (2. order) : 0.1531982E-01 (-0.3422375E-02)
number of electron 903.9999196 magnetization
augmentation part 46.0475722 magnetization
Broyden mixing:
rms(total) = 0.14698E+00 rms(broyden)= 0.14698E+00
rms(prec ) = 0.19330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8644
2.5705 2.5705 2.2893 2.2893 1.0556 1.0556 0.8189 0.8189 0.6636 0.6636
0.3643 0.3643 0.3607 0.2759 0.2468 0.2101 0.2101 0.1901 0.1417 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230499.38569869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.62698185
PAW double counting = 94548.80119143 -94267.66218551
entropy T*S EENTRO = -0.00258317
eigenvalues EBANDS = -10184.47133628
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.37116457 eV
energy without entropy = -1955.36858140 energy(sigma->0) = -1955.37030351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1533
total energy-change (2. order) : 0.4754829E-01 (-0.2718929E-02)
number of electron 903.9999196 magnetization
augmentation part 45.8379368 magnetization
Broyden mixing:
rms(total) = 0.59566E-01 rms(broyden)= 0.59538E-01
rms(prec ) = 0.79112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9342
3.1790 3.1790 2.3503 2.3503 1.1890 1.1890 0.9171 0.7847 0.7847 0.6013
0.6013 0.3643 0.3643 0.3585 0.2770 0.2466 0.2107 0.2096 0.1901 0.1417
0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230531.32690891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.92921165
PAW double counting = 94544.70906642 -94263.07108015
entropy T*S EENTRO = 0.06277732
eigenvalues EBANDS = -10153.34914841
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.32361628 eV
energy without entropy = -1955.38639360 energy(sigma->0) = -1955.34454205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) :-0.2539818E-02 (-0.3373647E-02)
number of electron 903.9999196 magnetization
augmentation part 45.7650570 magnetization
Broyden mixing:
rms(total) = 0.34388E-01 rms(broyden)= 0.34379E-01
rms(prec ) = 0.43047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0021
3.8874 3.8874 2.1905 1.7867 1.7867 1.2052 1.2052 0.8204 0.8204 0.7160
0.6239 0.6239 0.3643 0.3643 0.3591 0.2769 0.2466 0.2107 0.2096 0.1901
0.1417 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230549.09691281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.09878344
PAW double counting = 94570.37324258 -94288.54760872
entropy T*S EENTRO = 0.09937234
eigenvalues EBANDS = -10135.97549871
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.32615610 eV
energy without entropy = -1955.42552843 energy(sigma->0) = -1955.35928021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1362
total energy-change (2. order) :-0.1175710E-01 (-0.8604041E-03)
number of electron 903.9999196 magnetization
augmentation part 45.7343214 magnetization
Broyden mixing:
rms(total) = 0.36852E-01 rms(broyden)= 0.36849E-01
rms(prec ) = 0.41924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9663
3.6464 3.6464 2.0418 2.0418 1.6157 1.2332 1.2332 0.8459 0.8459 0.8185
0.6199 0.6199 0.3643 0.3643 0.5235 0.3591 0.2769 0.2466 0.2107 0.2096
0.1901 0.1417 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230566.88530646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.29495355
PAW double counting = 94540.68812982 -94258.70726784
entropy T*S EENTRO = 0.12131344
eigenvalues EBANDS = -10118.57220149
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33791319 eV
energy without entropy = -1955.45922664 energy(sigma->0) = -1955.37835101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1218
total energy-change (2. order) : 0.8617317E-03 (-0.5815557E-03)
number of electron 903.9999196 magnetization
augmentation part 45.7372073 magnetization
Broyden mixing:
rms(total) = 0.35115E-01 rms(broyden)= 0.35113E-01
rms(prec ) = 0.40639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9439
3.6529 3.6529 2.1099 2.1099 1.3203 1.2697 1.2697 0.9203 0.8674 0.8674
0.6104 0.6104 0.3643 0.3643 0.4499 0.4499 0.3593 0.2769 0.2466 0.2107
0.2096 0.1901 0.1417 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230565.53459396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.29152892
PAW double counting = 94541.71605371 -94259.75092627
entropy T*S EENTRO = 0.12438400
eigenvalues EBANDS = -10119.90596366
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33705146 eV
energy without entropy = -1955.46143546 energy(sigma->0) = -1955.37851279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1371
total energy-change (2. order) : 0.2030125E-03 (-0.1301275E-04)
number of electron 903.9999196 magnetization
augmentation part 45.7447628 magnetization
Broyden mixing:
rms(total) = 0.37709E-01 rms(broyden)= 0.37709E-01
rms(prec ) = 0.44673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9658
3.6286 3.6286 2.1798 2.1798 1.3598 1.3598 1.2776 0.9244 0.9244 0.8456
0.8456 0.7100 0.6202 0.6202 0.5489 0.3643 0.3643 0.3592 0.2769 0.2466
0.2107 0.2096 0.1901 0.1417 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230565.48447988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.29614444
PAW double counting = 94534.80978068 -94252.84453990
entropy T*S EENTRO = 0.12563481
eigenvalues EBANDS = -10119.96185440
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33684845 eV
energy without entropy = -1955.46248326 energy(sigma->0) = -1955.37872672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1110
total energy-change (2. order) : 0.3354258E-02 ( 0.8284015E-04)
number of electron 903.9999196 magnetization
augmentation part 45.7579104 magnetization
Broyden mixing:
rms(total) = 0.40732E-01 rms(broyden)= 0.40731E-01
rms(prec ) = 0.50582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9774
3.4332 3.4332 2.2934 2.2934 1.5332 1.5332 1.3226 1.3226 0.9641 0.8335
0.8335 0.8376 0.6092 0.6092 0.5338 0.5338 0.3643 0.3643 0.3592 0.2769
0.2466 0.1288 0.1417 0.1901 0.2107 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230563.39955540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.28922766
PAW double counting = 94525.89584397 -94243.93704586
entropy T*S EENTRO = 0.12212968
eigenvalues EBANDS = -10122.02656004
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33349419 eV
energy without entropy = -1955.45562387 energy(sigma->0) = -1955.37420408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) : 0.4061109E-03 (-0.1333843E-04)
number of electron 903.9999196 magnetization
augmentation part 45.7587478 magnetization
Broyden mixing:
rms(total) = 0.41190E-01 rms(broyden)= 0.41190E-01
rms(prec ) = 0.51183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9428
3.4297 3.4297 2.2849 2.2849 1.5705 1.5705 1.3048 1.3048 0.9534 0.8323
0.8323 0.8499 0.6068 0.6068 0.5248 0.5248 0.3643 0.3643 0.3592 0.2769
0.2466 0.2107 0.2096 0.1901 0.1417 0.1288 0.0527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230563.14962790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.28833377
PAW double counting = 94525.89788964 -94243.93931314
entropy T*S EENTRO = 0.12150258
eigenvalues EBANDS = -10122.27433882
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33308808 eV
energy without entropy = -1955.45459066 energy(sigma->0) = -1955.37358894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.7176008E-03 (-0.2005076E-05)
number of electron 903.9999196 magnetization
augmentation part 45.7579140 magnetization
Broyden mixing:
rms(total) = 0.41703E-01 rms(broyden)= 0.41703E-01
rms(prec ) = 0.51253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0335
3.4002 3.4002 2.4366 2.4366 1.7940 2.0861 2.0861 1.2003 1.2003 1.1436
0.8134 0.8134 0.6400 0.6400 0.6663 0.6727 0.6727 0.3643 0.3643 0.3592
0.1288 0.1417 0.2769 0.2466 0.2107 0.2096 0.1901 0.3423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230563.66135707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.28977593
PAW double counting = 94526.05426766 -94244.09097294
entropy T*S EENTRO = 0.12229686
eigenvalues EBANDS = -10121.77028191
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33380568 eV
energy without entropy = -1955.45610254 energy(sigma->0) = -1955.37457130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) :-0.1025495E-01 (-0.1356929E-03)
number of electron 903.9999196 magnetization
augmentation part 45.7470616 magnetization
Broyden mixing:
rms(total) = 0.37413E-01 rms(broyden)= 0.37411E-01
rms(prec ) = 0.43138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1066
3.7444 3.9184 3.9184 2.2543 2.2543 1.8615 1.5645 1.5645 1.1592 1.1592
0.8297 0.8297 0.7775 0.7775 0.7756 0.6341 0.6341 0.5800 0.3643 0.3643
0.1288 0.1417 0.2769 0.2466 0.2107 0.2096 0.1901 0.3589 0.3618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230569.33613988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.27198631
PAW double counting = 94508.92295348 -94227.00679039
entropy T*S EENTRO = 0.12580697
eigenvalues EBANDS = -10116.04434291
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.34406063 eV
energy without entropy = -1955.46986760 energy(sigma->0) = -1955.38599628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.1450305E-01 (-0.4688976E-03)
number of electron 903.9999196 magnetization
augmentation part 45.7593313 magnetization
Broyden mixing:
rms(total) = 0.46507E-01 rms(broyden)= 0.46506E-01
rms(prec ) = 0.52097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1011
4.5205 3.7140 3.7140 2.4425 2.4425 1.6180 1.6180 1.4453 1.1377 1.1377
0.9105 0.8306 0.8306 0.7934 0.7934 0.6130 0.6130 0.3643 0.3643 0.5121
0.5121 0.3592 0.1288 0.1417 0.2769 0.2466 0.1901 0.2096 0.2107 0.3408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230584.61263827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.32529046
PAW double counting = 94514.64016281 -94232.74436387
entropy T*S EENTRO = 0.09290137
eigenvalues EBANDS = -10100.78238196
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.35856368 eV
energy without entropy = -1955.45146504 energy(sigma->0) = -1955.38953080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) :-0.1097430E-01 (-0.1136544E-03)
number of electron 903.9999196 magnetization
augmentation part 45.8162354 magnetization
Broyden mixing:
rms(total) = 0.69443E-01 rms(broyden)= 0.69441E-01
rms(prec ) = 0.84084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0822
4.6728 3.4067 3.2834 2.4818 2.4818 1.6995 1.3032 1.3032 1.1748 1.1748
1.0669 1.0669 0.6168 0.8014 0.8014 0.8101 0.6400 0.6400 0.6375 0.6375
0.3643 0.3643 0.1288 0.1417 0.2769 0.2466 0.2107 0.2096 0.1901 0.3594
0.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230591.55984149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.34823988
PAW double counting = 94520.19613537 -94238.29191668
entropy T*S EENTRO = 0.05896087
eigenvalues EBANDS = -10093.84358173
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.36953798 eV
energy without entropy = -1955.42849885 energy(sigma->0) = -1955.38919160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1191
total energy-change (2. order) : 0.1220428E-01 (-0.4043982E-02)
number of electron 903.9999196 magnetization
augmentation part 45.7399983 magnetization
Broyden mixing:
rms(total) = 0.37709E-01 rms(broyden)= 0.37705E-01
rms(prec ) = 0.41195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0680
5.0594 3.1060 2.3156 2.6010 2.6010 1.4078 1.3647 1.3647 1.2771 1.2771
1.1599 1.1599 0.9522 0.9522 0.7752 0.7752 0.6739 0.6739 0.6343 0.6343
0.3643 0.3643 0.5632 0.1288 0.1417 0.2769 0.2466 0.2107 0.2096 0.1901
0.3595 0.3566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230586.76980152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.38359995
PAW double counting = 94513.72368449 -94231.79853531
entropy T*S EENTRO = 0.11387799
eigenvalues EBANDS = -10098.73262508
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.35733370 eV
energy without entropy = -1955.47121169 energy(sigma->0) = -1955.39529303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) : 0.5472378E-02 (-0.3012698E-03)
number of electron 903.9999196 magnetization
augmentation part 45.7603513 magnetization
Broyden mixing:
rms(total) = 0.37299E-01 rms(broyden)= 0.37297E-01
rms(prec ) = 0.44589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
5.2477 2.8882 2.8882 2.6684 2.0221 2.0221 1.6481 1.6481 1.1201 1.1201
1.2665 1.2665 0.9108 0.9108 0.7833 0.7833 0.7307 0.7307 0.6348 0.6348
0.6643 0.6272 0.3643 0.3643 0.1288 0.1417 0.2769 0.2466 0.2107 0.2096
0.1901 0.3594 0.3558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230581.55626193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.39380280
PAW double counting = 94508.19197002 -94226.27268368
entropy T*S EENTRO = 0.12637916
eigenvalues EBANDS = -10103.95753347
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.35186132 eV
energy without entropy = -1955.47824047 energy(sigma->0) = -1955.39398770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.1271777E-01 ( 0.8826717E-03)
number of electron 903.9999196 magnetization
augmentation part 45.7802680 magnetization
Broyden mixing:
rms(total) = 0.42044E-01 rms(broyden)= 0.42043E-01
rms(prec ) = 0.53334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1007
5.3771 2.7918 2.7918 2.7450 2.0377 2.0377 2.0122 1.4368 1.4368 1.1893
1.1893 0.9785 0.9785 0.9798 0.9798 0.8446 0.8446 0.6941 0.6941 0.6596
0.6596 0.6086 0.6086 0.3643 0.3643 0.1288 0.1417 0.2769 0.2466 0.2107
0.2096 0.1901 0.3594 0.3559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230573.28770843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.38689218
PAW double counting = 94506.29019151 -94224.39100643
entropy T*S EENTRO = 0.10957062
eigenvalues EBANDS = -10112.16954879
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33914354 eV
energy without entropy = -1955.44871416 energy(sigma->0) = -1955.37566708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) : 0.9989267E-02 (-0.1274538E-02)
number of electron 903.9999196 magnetization
augmentation part 45.7170855 magnetization
Broyden mixing:
rms(total) = 0.17210E-01 rms(broyden)= 0.17202E-01
rms(prec ) = 0.18720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0745
5.4087 2.7969 2.7969 2.7142 2.0322 2.0322 2.0183 1.4497 1.4497 1.2007
1.2007 1.0046 1.0046 0.9706 0.9706 0.8397 0.8397 0.7129 0.7129 0.6535
0.6535 0.6169 0.6169 0.3643 0.3643 0.1288 0.1417 0.2769 0.2466 0.1901
0.2107 0.2096 0.3594 0.3559 0.0622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230564.16567881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.37821729
PAW double counting = 94502.98454509 -94221.09828232
entropy T*S EENTRO = 0.06266974
eigenvalues EBANDS = -10121.21309106
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.32915428 eV
energy without entropy = -1955.39182402 energy(sigma->0) = -1955.35004419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1209
total energy-change (2. order) :-0.2293940E-04 (-0.2699597E-04)
number of electron 903.9999196 magnetization
augmentation part 45.7089915 magnetization
Broyden mixing:
rms(total) = 0.17216E-01 rms(broyden)= 0.17215E-01
rms(prec ) = 0.18264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0485
5.4218 2.7967 2.7967 2.7063 2.0328 2.0328 2.0256 1.4501 1.4501 1.2022
1.2022 1.0075 1.0075 0.9678 0.9678 0.8383 0.8383 0.7161 0.7161 0.6528
0.6528 0.6157 0.6157 0.3643 0.3643 0.3594 0.3559 0.2769 0.2466 0.2107
0.2096 0.1901 0.1417 0.1288 0.0912 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230563.45861000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.37969551
PAW double counting = 94503.12259445 -94221.23489773
entropy T*S EENTRO = 0.05866026
eigenvalues EBANDS = -10121.91908549
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.32917722 eV
energy without entropy = -1955.38783748 energy(sigma->0) = -1955.34873064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 903
total energy-change (2. order) :-0.3662313E-04 (-0.1317361E-05)
number of electron 903.9999196 magnetization
augmentation part 45.7051951 magnetization
Broyden mixing:
rms(total) = 0.16892E-01 rms(broyden)= 0.16892E-01
rms(prec ) = 0.17955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
5.1132 2.9953 2.7705 2.7705 1.9445 1.9445 2.2241 1.4937 1.4937 1.5225
1.5225 1.1064 1.1064 0.8927 0.8927 0.9734 0.9734 0.8067 0.8067 0.7658
0.7658 0.6912 0.6459 0.6459 0.6064 0.3643 0.3643 0.1288 0.1417 0.2769
0.2466 0.1901 0.2107 0.2096 0.3594 0.3559 0.4342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230563.18523566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.37940998
PAW double counting = 94502.71821071 -94220.82843520
entropy T*S EENTRO = 0.05676727
eigenvalues EBANDS = -10122.19239672
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.32921384 eV
energy without entropy = -1955.38598111 energy(sigma->0) = -1955.34813626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1137
total energy-change (2. order) :-0.1273170E-01 (-0.1466644E-05)
number of electron 903.9999196 magnetization
augmentation part 45.5826731 magnetization
Broyden mixing:
rms(total) = 0.61224E-01 rms(broyden)= 0.61211E-01
rms(prec ) = 0.83015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1077
5.2740 2.7907 2.7907 2.7784 1.9836 1.9836 2.3752 1.6265 1.6265 1.5144
1.5144 1.1053 1.1053 1.1000 1.1000 0.9785 0.9785 0.8187 0.8187 0.7295
0.7295 0.6410 0.6410 0.6327 0.6195 0.3643 0.3643 0.4941 0.4941 0.1288
0.1417 0.2769 0.2466 0.1901 0.2096 0.2107 0.3594 0.3559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230553.19647420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.34328606
PAW double counting = 94500.69093669 -94218.83438253
entropy T*S EENTRO = 0.00943448
eigenvalues EBANDS = -10132.07721183
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.34194554 eV
energy without entropy = -1955.35138002 energy(sigma->0) = -1955.34509036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) : 0.6410051E-02 (-0.6614062E-04)
number of electron 903.9999196 magnetization
augmentation part 45.6348967 magnetization
Broyden mixing:
rms(total) = 0.38296E-01 rms(broyden)= 0.38295E-01
rms(prec ) = 0.51432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1292
5.3988 3.1570 3.1570 2.6809 2.6809 1.9493 1.9493 1.6812 1.6812 1.4846
1.4846 1.2786 1.2786 1.1268 1.1268 0.8815 0.8815 0.8029 0.8029 0.7798
0.7798 0.6122 0.6122 0.6414 0.6414 0.6125 0.6125 0.3643 0.3643 0.1288
0.1417 0.2769 0.2466 0.1901 0.2107 0.2096 0.3594 0.3559 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230556.77015814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.34475562
PAW double counting = 94503.85166466 -94222.00034583
entropy T*S EENTRO = 0.02673133
eigenvalues EBANDS = -10128.51064891
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33553548 eV
energy without entropy = -1955.36226682 energy(sigma->0) = -1955.34444593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) :-0.3764944E-02 (-0.1991300E-04)
number of electron 903.9999196 magnetization
augmentation part 45.6123432 magnetization
Broyden mixing:
rms(total) = 0.49859E-01 rms(broyden)= 0.49859E-01
rms(prec ) = 0.66698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
5.2785 3.5051 3.5051 2.0518 2.0518 2.3030 2.3030 1.4371 1.4371 1.5063
1.5063 1.5087 1.5087 1.1508 1.1508 1.1038 0.8013 0.8013 0.8097 0.8097
0.8051 0.7338 0.7338 0.6478 0.6478 0.6871 0.6076 0.3643 0.3643 0.4839
0.4839 0.1288 0.1417 0.1901 0.2096 0.2107 0.2466 0.2769 0.3594 0.3559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230556.10447009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.34200529
PAW double counting = 94509.63705750 -94227.79113417
entropy T*S EENTRO = 0.01849745
eigenvalues EBANDS = -10129.16372220
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33930043 eV
energy without entropy = -1955.35779788 energy(sigma->0) = -1955.34546625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) : 0.7158164E-02 (-0.5423902E-04)
number of electron 903.9999196 magnetization
augmentation part 45.7033695 magnetization
Broyden mixing:
rms(total) = 0.15874E-01 rms(broyden)= 0.15852E-01
rms(prec ) = 0.16858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
5.9610 3.8969 3.8969 2.0417 2.0417 2.3325 2.3325 2.2161 1.3468 1.3468
1.1772 1.1772 1.2991 1.2991 1.1665 1.1665 0.8767 0.8767 0.9204 0.9204
0.7769 0.7769 0.7755 0.7374 0.7374 0.6473 0.6473 0.3643 0.3643 0.5971
0.1288 0.1417 0.1901 0.2096 0.2107 0.2466 0.2769 0.4756 0.4756 0.3594
0.3559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230562.89912296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.35004606
PAW double counting = 94511.74107198 -94229.89649717
entropy T*S EENTRO = 0.05333677
eigenvalues EBANDS = -10122.40344274
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33214226 eV
energy without entropy = -1955.38547904 energy(sigma->0) = -1955.34992119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1564681E-02 (-0.2376197E-04)
number of electron 903.9999196 magnetization
augmentation part 45.6700577 magnetization
Broyden mixing:
rms(total) = 0.23123E-01 rms(broyden)= 0.23123E-01
rms(prec ) = 0.30037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
5.9875 3.9782 3.9782 2.0740 2.0740 2.3295 2.3295 2.2651 1.5019 1.5019
1.2575 1.2575 1.3688 1.3688 1.2050 1.2050 0.8279 0.8279 0.8841 0.8841
0.7856 0.7856 0.8170 0.7098 0.7098 0.6490 0.6490 0.3643 0.3643 0.5880
0.5880 0.1288 0.1417 0.1901 0.2096 0.2107 0.2466 0.2769 0.3594 0.3559
0.4508 0.4508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230560.79423682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.34724748
PAW double counting = 94509.85933243 -94228.01618528
entropy T*S EENTRO = 0.03902885
eigenvalues EBANDS = -10124.49135939
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33370695 eV
energy without entropy = -1955.37273579 energy(sigma->0) = -1955.34671656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.6873212E-03 (-0.9772109E-05)
number of electron 903.9999196 magnetization
augmentation part 45.6825362 magnetization
Broyden mixing:
rms(total) = 0.15640E-01 rms(broyden)= 0.15640E-01
rms(prec ) = 0.20528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
6.6690 4.0095 4.0095 2.0963 2.0963 2.2617 2.2617 2.2749 1.6102 1.6102
1.2466 1.2466 1.4349 1.4349 1.1690 1.1690 0.9534 0.9534 0.8113 0.8113
0.8321 0.8321 0.7425 0.7425 0.7136 0.7071 0.7071 0.6449 0.6449 0.3643
0.3643 0.5977 0.1288 0.1417 0.1901 0.2096 0.2107 0.2466 0.2769 0.4691
0.4691 0.3594 0.3559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230562.07977060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.35555292
PAW double counting = 94508.79218453 -94226.94699042
entropy T*S EENTRO = 0.04433479
eigenvalues EBANDS = -10123.22079664
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33301962 eV
energy without entropy = -1955.37735442 energy(sigma->0) = -1955.34779789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1209
total energy-change (2. order) : 0.1516195E-03 (-0.8919695E-05)
number of electron 903.9999196 magnetization
augmentation part 45.6897389 magnetization
Broyden mixing:
rms(total) = 0.11782E-01 rms(broyden)= 0.11781E-01
rms(prec ) = 0.15368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1835
6.5218 4.0290 4.0290 2.0969 2.0969 2.3140 2.2371 2.2371 1.6244 1.6244
1.2810 1.2810 1.4456 1.4456 1.0527 1.0527 1.1451 1.1451 0.8556 0.8556
0.8584 0.8584 0.7737 0.7737 0.7722 0.6921 0.6921 0.6467 0.6467 0.3643
0.3643 0.6065 0.6065 0.1288 0.1417 0.1901 0.2096 0.2107 0.2466 0.2769
0.4631 0.4631 0.3594 0.3559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230563.34672655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.36356179
PAW double counting = 94508.84362285 -94226.99922840
entropy T*S EENTRO = 0.04760702
eigenvalues EBANDS = -10121.96417051
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33286800 eV
energy without entropy = -1955.38047503 energy(sigma->0) = -1955.34873701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) : 0.3409401E-03 (-0.5876432E-05)
number of electron 903.9999196 magnetization
augmentation part 45.7086690 magnetization
Broyden mixing:
rms(total) = 0.52321E-02 rms(broyden)= 0.52285E-02
rms(prec ) = 0.55785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
6.8246 3.6035 2.8281 2.8281 2.4958 2.1287 2.1287 1.4192 1.4192 1.5418
1.5418 1.7796 1.2756 1.2756 1.4656 1.1742 1.0293 1.0293 0.7097 0.7097
0.7341 0.7341 0.8099 0.7868 0.7868 0.6901 0.6901 0.6265 0.0864 0.4069
0.4069 0.4550 0.3931 0.3931 0.1307 0.1412 0.2638 0.2249 0.1944 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230564.87531355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.36364154
PAW double counting = 94509.55094009 -94227.70837816
entropy T*S EENTRO = 0.05606576
eigenvalues EBANDS = -10120.44194854
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33252706 eV
energy without entropy = -1955.38859283 energy(sigma->0) = -1955.35121565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3955322E-03 (-0.3750301E-05)
number of electron 903.9999196 magnetization
augmentation part 45.6989438 magnetization
Broyden mixing:
rms(total) = 0.73960E-02 rms(broyden)= 0.73957E-02
rms(prec ) = 0.95117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2391
7.0854 3.1290 3.1290 3.5559 2.5144 2.2814 2.2814 1.4263 1.4263 1.6250
1.6250 1.1706 1.1706 1.5425 1.5425 1.5488 1.1495 1.1495 0.7857 0.7857
0.7334 0.7334 0.8039 0.8039 0.7949 0.7603 0.6917 0.6917 0.6257 0.0738
0.3865 0.3865 0.4523 0.3889 0.3889 0.1301 0.1412 0.2662 0.1940 0.2234
0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230564.26379282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.36255916
PAW double counting = 94509.04233055 -94227.20641119
entropy T*S EENTRO = 0.05162845
eigenvalues EBANDS = -10121.04170254
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33292260 eV
energy without entropy = -1955.38455105 energy(sigma->0) = -1955.35013208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1083
total energy-change (2. order) : 0.1221976E-04 (-0.5947476E-05)
number of electron 903.9999196 magnetization
augmentation part 45.7099427 magnetization
Broyden mixing:
rms(total) = 0.22021E-02 rms(broyden)= 0.21999E-02
rms(prec ) = 0.25126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
7.1084 3.0730 3.0730 3.5614 2.5555 2.2708 1.4407 1.4407 1.9763 1.9763
1.6389 1.6389 1.2318 1.2318 1.4224 1.4224 1.2220 1.2220 0.7316 0.7316
0.8934 0.7362 0.7362 0.8128 0.8128 0.7954 0.6957 0.6957 0.6323 0.6323
0.0747 0.4688 0.3955 0.3955 0.3859 0.3859 0.1301 0.1412 0.2658 0.1940
0.2236 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230565.39449916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.36369724
PAW double counting = 94509.97869425 -94228.14142292
entropy T*S EENTRO = 0.05668006
eigenvalues EBANDS = -10119.91852563
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33291038 eV
energy without entropy = -1955.38959043 energy(sigma->0) = -1955.35180373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.6395474E-04 (-0.1149372E-05)
number of electron 903.9999196 magnetization
augmentation part 45.7140483 magnetization
Broyden mixing:
rms(total) = 0.11319E-02 rms(broyden)= 0.11304E-02
rms(prec ) = 0.13367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
7.4773 3.0375 3.0375 2.7919 2.7919 2.5573 2.5573 1.3991 1.3991 2.0095
1.6108 1.6108 1.2867 1.2867 1.6042 1.4003 1.4003 1.0997 1.0124 1.0124
0.6970 0.6970 0.8299 0.8299 0.7296 0.7296 0.7922 0.6971 0.6971 0.7181
0.6217 0.0792 0.4035 0.4035 0.4601 0.3917 0.3917 0.1304 0.1412 0.2642
0.1943 0.2242 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230565.77418154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.36248314
PAW double counting = 94510.41421177 -94228.57543575
entropy T*S EENTRO = 0.05857388
eigenvalues EBANDS = -10119.54109163
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33297433 eV
energy without entropy = -1955.39154822 energy(sigma->0) = -1955.35249896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.7015782E-04 (-0.4767802E-06)
number of electron 903.9999196 magnetization
augmentation part 45.7145222 magnetization
Broyden mixing:
rms(total) = 0.10080E-02 rms(broyden)= 0.10078E-02
rms(prec ) = 0.13542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
7.5498 3.0799 3.0799 3.2569 3.2569 2.5073 2.5073 1.3942 1.3942 1.6339
1.6339 1.7815 1.7815 1.2442 1.2442 1.5842 1.5842 1.1614 1.0454 1.0454
0.7172 0.7172 0.9095 0.9095 0.7374 0.7374 0.8190 0.8190 0.0793 0.1308
0.1412 0.1943 0.2086 0.2238 0.2657 0.3838 0.3838 0.3914 0.3914 0.4609
0.6907 0.6907 0.6061 0.7268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230565.83414306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.36104497
PAW double counting = 94510.26283101 -94228.42367574
entropy T*S EENTRO = 0.05880301
eigenvalues EBANDS = -10119.48037048
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33304449 eV
energy without entropy = -1955.39184750 energy(sigma->0) = -1955.35264549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.5913448E-04 (-0.3784922E-06)
number of electron 903.9999196 magnetization
augmentation part 45.7151128 magnetization
Broyden mixing:
rms(total) = 0.12508E-02 rms(broyden)= 0.12508E-02
rms(prec ) = 0.16949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
7.3396 4.0589 2.7658 2.7658 2.4751 2.4751 2.3741 2.3741 1.4399 1.4399
1.7468 1.7468 1.3086 1.3086 1.5366 1.5366 1.0912 1.0912 0.9738 0.9738
1.0348 0.9311 0.7677 0.7677 0.8048 0.6098 0.6098 0.0938 0.0938 0.7150
0.5876 0.5876 0.1388 0.1848 0.1934 0.2472 0.3148 0.3148 0.4117 0.4233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230565.88674685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.35972032
PAW double counting = 94510.17556904 -94228.33596546
entropy T*S EENTRO = 0.05905353
eigenvalues EBANDS = -10119.42720000
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33310362 eV
energy without entropy = -1955.39215716 energy(sigma->0) = -1955.35278813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.2873837E-04 (-0.1731339E-06)
number of electron 903.9999196 magnetization
augmentation part 45.7153045 magnetization
Broyden mixing:
rms(total) = 0.13599E-02 rms(broyden)= 0.13599E-02
rms(prec ) = 0.18265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3440
7.4327 4.5190 2.7152 2.7152 2.7477 2.7477 2.3193 2.3193 1.4707 1.4707
1.8402 1.8402 1.6863 1.6863 1.3039 1.3039 1.2515 1.0741 1.0741 0.9971
0.9971 0.8928 0.8928 0.7865 0.7865 0.6013 0.6013 0.0952 0.0952 0.7589
0.6919 0.6470 0.1388 0.5240 0.1896 0.1896 0.2597 0.2719 0.3825 0.3825
0.4048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230565.86950689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.35884997
PAW double counting = 94510.44386709 -94228.60417026
entropy T*S EENTRO = 0.05914828
eigenvalues EBANDS = -10119.44378634
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33313236 eV
energy without entropy = -1955.39228065 energy(sigma->0) = -1955.35284846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.7809424E-05 (-0.1310296E-06)
number of electron 903.9999196 magnetization
augmentation part 45.7153045 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 385.75501794
Ewald energy TEWEN = 200799.58114233
-Hartree energ DENC = -230565.67146138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.35792867
PAW double counting = 94510.47782314 -94228.63805715
entropy T*S EENTRO = 0.05828794
eigenvalues EBANDS = -10119.64012719
atomic energy EATOM = 34696.38630552
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.33314017 eV
energy without entropy = -1955.39142812 energy(sigma->0) = -1955.35256949
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -58.0479 2 -58.0387 3 -58.0398 4 -58.0476 5 -58.0446
6 -58.0418 7 -58.0449 8 -58.0487 9 -58.0413 10 -58.0450
11 -58.0483 12 -58.0404 13 -58.0454 14 -58.0441 15 -58.0386
16 -58.0505 17 -58.0456 18 -58.0452 19 -58.0505 20 -58.0384
21 -58.0432 22 -58.0473 23 -58.0609 24 -58.0526 25 -58.0467
26 -58.0415 27 -58.0517 28 -58.0385 29 -58.0542 30 -58.0519
31 -58.0445 32 -58.0546 33 -58.0519 34 -58.0496 35 -58.0546
36 -58.0401 37 -58.0485 38 -58.0545 39 -58.1351 40 -58.0556
41 -58.0543 42 -58.0598 43 -58.0552 44 -58.0647 45 -58.1387
46 -58.0556 47 -58.0505 48 -58.0568 49 -58.0556 50 -58.0666
51 -58.0576 52 -58.0759 53 -58.0447 54 -58.0449 55 -58.0438
56 -58.0468 57 -58.0472 58 -58.0470 59 -58.0483 60 -58.0471
61 -58.0502 62 -58.0460 63 -58.0487 64 -58.0536 65 -58.0563
66 -58.0451 67 -58.0729 68 -58.0494 69 -58.0435 70 -58.0539
71 -58.0472 72 -58.0713 73 -58.0579 74 -58.0501 75 -58.0545
76 -58.0526 77 -58.0504 78 -58.0625 79 -58.0529 80 -58.1190
81 -58.0884 82 -58.0520 83 -58.0970 84 -58.0545 85 -58.0513
86 -58.0799 87 -58.0535 88 -58.1155 89 -58.0813 90 -58.0553
91 -58.0660 92 -58.0562 93 -58.0544 94 -58.1016 95 -58.0568
96 -58.1059 97 -58.0980 98 -58.0559 99 -58.1336 100 -58.0570
101 -58.0568 102 -58.0852 103 -58.0571 104 -58.0914 105 -58.0388
106 -58.0498 107 -58.0490 108 -58.0394 109 -58.0461 110 -58.0507
111 -58.0499 112 -58.0421 113 -58.0491 114 -58.0428 115 -58.0433
116 -58.0507 117 -58.0435 118 -58.0513 119 -58.0522 120 -58.0452
121 -58.0507 122 -58.0496 123 -58.0446 124 -58.0588 125 -58.0782
126 -58.0512 127 -58.0488 128 -58.0500 129 -58.0494 130 -58.0759
131 -58.0498 132 -58.0494 133 -58.0618 134 -58.0543 135 -58.0782
136 -58.0529 137 -58.0531 138 -58.0977 139 -58.0524 140 -58.0676
141 -58.1002 142 -58.0547 143 -58.0715 144 -58.0550 145 -58.0539
146 -58.1252 147 -58.0555 148 -58.0905 149 -58.0704 150 -58.0556
151 -58.0843 152 -58.0560 153 -58.0560 154 -58.1316 155 -58.0564
156 -58.1134 157 -58.0462 158 -58.0453 159 -58.0469 160 -58.0433
161 -58.0391 162 -58.0458 163 -58.0390 164 -58.0440 165 -58.0446
166 -58.0419 167 -58.0423 168 -58.0431 169 -58.0433 170 -58.0481
171 -58.0461 172 -58.0481 173 -58.0491 174 -58.0428 175 -58.0491
176 -58.0431 177 -58.0472 178 -58.0485 179 -58.0397 180 -58.0504
181 -58.0485 182 -58.0465 183 -58.0495 184 -58.0434 185 -58.0452
186 -58.0519 187 -58.0542 188 -58.0535 189 -58.0518 190 -58.0464
191 -58.0531 192 -58.0451 193 -58.0661 194 -58.0538 195 -58.0472
196 -58.0546 197 -58.0541 198 -58.0491 199 -58.0548 200 -58.0467
201 -58.0524 202 -58.0543 203 -58.0630 204 -58.0557 205 -58.0549
206 -58.0474 207 -58.0562 208 -58.0520 209 -71.9999 210 -69.6419
211 -71.2701 212 -70.4148 213 -71.0395 214 -71.2916 215 -70.1198
216 -71.6828 217 -71.0440
E-fermi : -2.3910 XC(G=0): -2.4796 alpha+bet : -2.0728
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.0928 2.00000
3 -22.0721 2.00000
4 -21.8259 2.00000
5 -21.8236 2.00000
6 -21.7643 2.00000
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93 -16.5606 2.00000
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99 -16.0263 2.00000
100 -16.0146 2.00000
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103 -15.8614 2.00000
104 -15.7770 2.00000
105 -15.7479 2.00000
106 -15.5160 2.00000
107 -15.4940 2.00000
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112 -15.3767 2.00000
113 -15.3680 2.00000
114 -15.1521 2.00000
115 -15.1440 2.00000
116 -15.1240 2.00000
117 -15.1206 2.00000
118 -15.1157 2.00000
119 -15.1152 2.00000
120 -15.0746 2.00000
121 -15.0662 2.00000
122 -15.0619 2.00000
123 -15.0571 2.00000
124 -15.0460 2.00000
125 -15.0325 2.00000
126 -14.5548 2.00000
127 -14.5490 2.00000
128 -14.2017 2.00000
129 -14.1964 2.00000
130 -14.1871 2.00000
131 -14.1711 2.00000
132 -13.9488 2.00000
133 -13.9428 2.00000
134 -13.9376 2.00000
135 -13.9356 2.00000
136 -13.8858 2.00000
137 -13.8829 2.00000
138 -13.8793 2.00000
139 -13.8752 2.00000
140 -13.5707 2.00000
141 -13.5696 2.00000
142 -13.3067 2.00000
143 -13.3063 2.00000
144 -13.2463 2.00000
145 -13.2436 2.00000
146 -13.2187 2.00000
147 -13.2147 2.00000
148 -13.0823 2.00000
149 -13.0791 2.00000
150 -13.0673 2.00000
151 -13.0659 2.00000
152 -13.0494 2.00000
153 -13.0469 2.00000
154 -13.0389 2.00000
155 -13.0348 2.00000
156 -13.0282 2.00000
157 -13.0055 2.00000
158 -12.8573 2.00000
159 -12.8545 2.00000
160 -12.7504 2.00000
161 -12.7384 2.00000
162 -12.7366 2.00000
163 -12.7301 2.00000
164 -12.6107 2.00000
165 -12.6027 2.00000
166 -12.5968 2.00000
167 -12.5934 2.00000
168 -12.4443 2.00000
169 -12.4349 2.00000
170 -12.0522 2.00000
171 -12.0475 2.00000
172 -12.0174 2.00000
173 -12.0113 2.00000
174 -11.5398 2.00000
175 -11.5334 2.00000
176 -11.5330 2.00000
177 -11.5285 2.00000
178 -11.3785 2.00000
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185 -11.3090 2.00000
186 -11.1874 2.00000
187 -11.1797 2.00000
188 -11.1629 2.00000
189 -11.1609 2.00000
190 -11.1545 2.00000
191 -11.1484 2.00000
192 -11.0322 2.00000
193 -11.0289 2.00000
194 -11.0251 2.00000
195 -11.0173 2.00000
196 -10.9594 2.00000
197 -10.9573 2.00000
198 -10.6968 2.00000
199 -10.6954 2.00000
200 -10.3550 2.00000
201 -10.3360 2.00000
202 -10.3335 2.00000
203 -10.3286 2.00000
204 -10.3259 2.00000
205 -10.3226 2.00000
206 -10.3177 2.00000
207 -10.3158 2.00000
208 -10.3066 2.00000
209 -10.2786 2.00000
210 -10.2750 2.00000
211 -10.2741 2.00000
212 -10.2671 2.00000
213 -10.1787 2.00000
214 -10.1657 2.00000
215 -10.1122 2.00000
216 -10.1120 2.00000
217 -10.1065 2.00000
218 -10.0979 2.00000
219 -10.0635 2.00000
220 -10.0521 2.00000
221 -9.8881 2.00000
222 -9.8860 2.00000
223 -9.8343 2.00000
224 -9.8259 2.00000
225 -9.8242 2.00000
226 -9.8183 2.00000
227 -9.7966 2.00000
228 -9.7929 2.00000
229 -9.7659 2.00000
230 -9.7632 2.00000
231 -9.7491 2.00000
232 -9.7345 2.00000
233 -9.7264 2.00000
234 -9.7191 2.00000
235 -9.7121 2.00000
236 -9.7077 2.00000
237 -9.6036 2.00000
238 -9.5796 2.00000
239 -9.5600 2.00000
240 -9.5593 2.00000
241 -9.5514 2.00000
242 -9.5471 2.00000
243 -9.4198 2.00000
244 -9.4173 2.00000
245 -9.4038 2.00000
246 -9.4005 2.00000
247 -9.2317 2.00000
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250 -9.2206 2.00000
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253 -9.2101 2.00000
254 -9.2053 2.00000
255 -9.1995 2.00000
256 -9.1823 2.00000
257 -9.1754 2.00000
258 -9.1484 2.00000
259 -9.1405 2.00000
260 -9.1366 2.00000
261 -9.1328 2.00000
262 -9.1278 2.00000
263 -9.0296 2.00000
264 -9.0202 2.00000
265 -9.0083 2.00000
266 -9.0061 2.00000
267 -8.9782 2.00000
268 -8.9532 2.00000
269 -8.9465 2.00000
270 -8.9320 2.00000
271 -8.9242 2.00000
272 -8.9102 2.00000
273 -8.9040 2.00000
274 -8.8889 2.00000
275 -8.8697 2.00000
276 -8.8377 2.00000
277 -8.8275 2.00000
278 -8.7997 2.00000
279 -8.7942 2.00000
280 -8.7908 2.00000
281 -8.7728 2.00000
282 -8.7711 2.00000
283 -8.7580 2.00000
284 -8.7499 2.00000
285 -8.6631 2.00000
286 -8.6556 2.00000
287 -8.6519 2.00000
288 -8.6478 2.00000
289 -8.4342 2.00000
290 -8.4298 2.00000
291 -8.4127 2.00000
292 -8.4077 2.00000
293 -8.3105 2.00000
294 -8.3009 2.00000
295 -8.2845 2.00000
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297 -8.2627 2.00000
298 -8.2471 2.00000
299 -8.2399 2.00000
300 -8.2358 2.00000
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302 -8.1817 2.00000
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304 -8.1733 2.00000
305 -8.1643 2.00000
306 -8.1463 2.00000
307 -8.1355 2.00000
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309 -8.1192 2.00000
310 -7.9465 2.00000
311 -7.9325 2.00000
312 -7.9238 2.00000
313 -7.9208 2.00000
314 -7.9109 2.00000
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321 -7.5451 2.00000
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327 -7.3467 2.00000
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334 -7.3037 2.00000
335 -7.2044 2.00000
336 -7.2036 2.00000
337 -7.1866 2.00000
338 -7.1753 2.00000
339 -7.1096 2.00000
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341 -7.1067 2.00000
342 -7.0537 2.00000
343 -7.0489 2.00000
344 -6.9380 2.00000
345 -6.9357 2.00000
346 -6.9282 2.00000
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350 -6.8620 2.00000
351 -6.6860 2.00000
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357 -6.6113 2.00000
358 -6.5957 2.00000
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380 -5.9954 2.00000
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383 -5.8450 2.00000
384 -5.8427 2.00000
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390 -5.6545 2.00000
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405 -4.9272 2.00000
406 -4.9247 2.00000
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410 -4.9100 2.00000
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413 -4.7625 2.00000
414 -4.7317 2.00000
415 -4.7301 2.00000
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420 -4.5525 2.00000
421 -4.5469 2.00000
422 -4.5431 2.00000
423 -4.5408 2.00000
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425 -4.4838 2.00000
426 -4.3892 2.00000
427 -4.3699 2.00000
428 -4.2226 2.00000
429 -4.2194 2.00000
430 -4.2158 2.00000
431 -4.2063 2.00000
432 -4.0914 2.00000
433 -4.0662 2.00000
434 -3.9849 2.00000
435 -3.7328 2.00000
436 -3.7298 2.00000
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438 -3.5343 2.00000
439 -3.5000 2.00000
440 -3.4556 2.00000
441 -3.2859 2.00000
442 -3.2813 2.00000
443 -3.2658 2.00000
444 -3.0925 2.00001
445 -2.8777 2.00310
446 -2.8335 2.00759
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ 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 227371.28625-71547.67172 44975.70421 -336.63413 -367.65957 223.24168
Hartree225083.00910-55621.04016 61102.29388 -191.41103 -280.43807 146.20388
E(xc) -3432.52821 -3486.29844 -3487.43272 1.78232 1.26701 -1.45799
Local ************116324.71157************ 502.92558 635.01070 -355.46447
n-local -662.00865 -659.49256 -631.84254 -0.08284 -2.32167 7.52355
augment 319.46602 347.56557 329.01448 6.75908 3.88404 -5.77610
Kinetic 13399.07304 14235.30245 14242.23586 12.27660 6.96013 -9.94213
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 69.7373860 -21.1682684 -35.4907375 -4.3844205 -3.2974176 4.3284140
in kB 9.9582584 -3.0227558 -5.0679550 -0.6260801 -0.4708599 0.6180826
external PRESSURE = 0.6225159 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
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.313E+01 -.395E+03 0.520E+02 -.302E+01 0.395E+03 -.520E+02 0.102E+00 -.247E+00 0.271E-01 -.278E-03 -.315E-02 0.478E-04
-.215E+01 0.431E+03 -.506E+02 0.214E+01 -.431E+03 0.507E+02 0.450E-01 0.235E+00 -.291E-01 0.106E-05 0.158E-02 -.112E-03
-.158E+02 -.383E+03 -.441E+02 0.157E+02 0.383E+03 0.442E+02 -.180E-01 -.173E+00 0.251E-01 0.102E-02 -.348E-02 -.113E-03
0.102E+01 0.433E+03 0.380E+02 -.994E+00 -.433E+03 -.380E+02 -.330E-01 0.230E+00 0.202E-01 0.424E-04 0.158E-02 0.504E-04
0.667E+00 0.431E+03 -.506E+02 -.660E+00 -.431E+03 0.506E+02 -.505E-01 0.228E+00 -.351E-01 0.578E-04 0.158E-02 -.127E-03
-.293E+01 -.395E+03 0.523E+02 0.284E+01 0.395E+03 -.523E+02 -.954E-01 -.239E+00 0.477E-01 0.251E-03 -.312E-02 0.232E-04
-.891E+00 0.433E+03 0.380E+02 0.866E+00 -.433E+03 -.380E+02 0.356E-01 0.231E+00 0.260E-01 -.443E-04 0.158E-02 0.600E-04
-.131E+02 -.392E+03 -.437E+02 0.131E+02 0.392E+03 0.437E+02 0.150E+00 -.220E+00 -.524E-01 0.429E-03 -.320E-02 -.843E-04
-.181E+03 -.352E+03 0.370E+03 0.193E+03 0.353E+03 -.365E+03 -.631E+01 -.456E+01 -.328E+01 0.375E-02 -.839E-02 -.116E-01
-.431E+03 -.597E+03 0.298E+03 0.421E+03 0.596E+03 -.293E+03 0.825E+01 0.667E+00 -.393E+01 0.115E-01 -.176E-02 -.880E-02
-.303E+03 -.834E+03 -.944E+02 0.302E+03 0.828E+03 0.909E+02 0.261E+01 0.914E+01 0.133E+01 0.832E-02 0.513E-02 -.288E-02
0.150E+03 -.567E+03 -.665E+03 -.146E+03 0.566E+03 0.656E+03 -.454E+01 0.150E+01 0.103E+02 -.630E-02 -.295E-02 0.122E-01
-.352E+03 -.421E+03 -.434E+03 0.346E+03 0.426E+03 0.434E+03 0.728E+01 -.752E+01 0.137E+01 0.110E-01 -.115E-01 0.590E-02
0.205E+03 -.478E+03 -.202E+03 -.203E+03 0.482E+03 0.204E+03 -.358E+01 -.524E+01 -.280E+01 -.907E-02 -.606E-02 -.522E-03
0.431E+03 -.468E+03 0.334E+03 -.423E+03 0.471E+03 -.330E+03 -.841E+01 -.454E+01 -.437E+01 -.101E-01 -.511E-02 -.564E-02
0.127E+03 -.703E+03 0.543E+03 -.140E+03 0.705E+03 -.541E+03 0.722E+01 0.180E+01 -.492E+01 -.102E-02 0.181E-02 -.126E-01
0.351E+03 -.787E+03 -.133E+03 -.349E+03 0.781E+03 0.128E+03 -.333E+01 0.805E+01 0.566E+01 -.986E-02 0.638E-02 0.200E-02
-----------------------------------------------------------------------------------------------
0.807E+00 -.164E+01 0.750E+00 -.165E-11 0.352E-11 -.105E-11 -.792E+00 0.188E+01 -.654E+00 -.194E-02 -.211E+00 -.288E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84160 9.82806 5.76322 -0.003074 -0.011078 0.002773
1.72349 9.99964 15.84521 0.043777 0.006172 -0.006824
0.30480 9.99631 15.85436 -0.048644 -0.009290 -0.004522
2.42002 9.82711 5.76127 0.006032 0.039208 -0.001231
0.29294 11.05815 5.89454 -0.026028 0.019283 0.010743
2.42748 8.76924 15.72344 0.007162 0.028034 0.005357
3.84731 11.23337 15.66938 -0.024961 -0.144394 0.053027
1.71553 8.60143 5.91488 0.021286 -0.051034 0.013759
3.84734 8.77198 15.71949 -0.011589 -0.006673 0.003796
1.71299 11.05629 5.89500 0.023204 -0.020873 -0.000112
0.29477 8.60245 5.91646 -0.026860 -0.016999 0.002849
2.42665 11.22699 15.67442 0.028631 -0.027000 0.018931
3.83715 12.22121 6.31280 -0.008462 -0.083403 -0.036431
1.72285 7.59864 15.32812 0.014930 -0.046090 -0.017639
0.30137 12.37686 15.24695 -0.023509 -0.001711 -0.005367
2.42229 7.44261 6.35063 -0.043763 0.033970 -0.013717
0.30296 7.59647 15.33230 -0.016024 -0.033946 -0.011350
2.41667 12.21950 6.31223 0.006542 0.013874 0.006396
3.84212 7.44274 6.35155 0.045431 0.014960 0.001148
1.72086 12.38103 15.24090 0.025879 0.056469 -0.042064
0.29112 13.26452 6.97378 0.008835 0.012860 0.006962
2.42727 6.55385 14.66405 -0.052042 0.017996 0.005604
3.84247 13.43611 14.56658 0.034524 -0.060134 -0.005949
1.71768 6.42108 7.04749 0.000466 -0.005265 0.009399
3.84589 6.55412 14.66320 0.047108 0.026017 0.014041
1.70992 13.25758 6.98135 -0.015266 -0.014482 -0.026135
0.29682 6.42154 7.04793 -0.006257 0.007477 -0.000551
2.42361 13.41333 14.55205 -0.059629 -0.033186 0.013746
3.82788 14.11654 7.86689 -0.053818 0.091306 0.015854
1.72147 5.69874 13.77113 0.005239 0.005520 0.004186
0.29642 14.23296 13.63768 -0.071139 -0.003070 -0.006536
2.42343 5.59570 7.96906 -0.039959 -0.009495 0.014471
0.30107 5.69912 13.77219 -0.008666 0.006053 -0.000473
2.41018 14.11528 7.87070 0.013660 0.088752 0.024699
3.84301 5.59501 7.96902 0.032623 -0.021660 0.034666
1.71500 14.24254 13.63712 0.070119 0.011582 -0.018823
0.29140 14.75911 8.92490 -0.141808 -0.024864 0.014862
2.42595 5.08541 12.69754 -0.037268 -0.009549 -0.034873
3.83820 14.89685 12.58908 0.378704 0.794435 -0.847100
1.71846 5.01974 9.06480 0.040028 0.009654 -0.014549
3.84543 5.08484 12.69743 0.032456 -0.003878 -0.022771
1.70549 14.76279 8.92524 0.225282 0.125857 0.171254
0.29910 5.02012 9.06528 -0.040649 0.017671 -0.035901
2.42182 14.85222 12.55998 -0.302506 0.060214 -0.025269
3.83303 15.18156 10.10439 0.142833 0.279137 0.721138
1.71967 4.75548 11.50443 0.040023 0.012420 0.033021
0.29511 15.13106 11.35433 -0.303759 -0.039176 -0.016333
2.42424 4.73297 10.26792 -0.007796 0.005475 -0.010590
0.30049 4.75658 11.50503 -0.048217 0.010838 0.015164
2.40445 15.16363 10.10788 0.407784 -0.368472 0.100855
3.84455 4.73211 10.26788 0.009053 0.005604 0.008599
1.70660 15.15624 11.35837 0.383220 0.016750 -0.143782
8.09286 9.83577 5.78113 -0.006609 -0.015453 -0.001620
5.96898 9.99868 15.84626 0.061388 0.054758 -0.018003
4.55141 10.00307 15.83651 -0.079617 0.072913 -0.012586
6.67210 9.83151 5.77349 0.013793 0.027473 -0.003247
4.54639 11.05687 5.89762 -0.063405 0.048871 0.012648
6.67414 8.76605 15.73350 -0.004103 -0.003978 -0.000362
8.09356 11.21370 15.70865 0.067225 -0.008713 -0.008699
5.96785 8.60426 5.92291 0.034774 -0.052373 0.015455
8.09492 8.75905 15.74513 -0.000970 0.013593 0.000506
5.96604 11.05985 5.89999 0.047074 0.033756 0.024424
4.54785 8.60192 5.91846 -0.042542 -0.015104 0.001894
6.67410 11.22635 15.69131 -0.060353 -0.047012 -0.012620
8.09030 12.23981 6.30669 0.042744 -0.070579 -0.030394
5.97019 7.59782 15.32870 0.043414 -0.024214 -0.013345
4.54791 12.39576 15.24691 0.082320 0.110923 -0.059391
6.67342 7.44490 6.35740 -0.048951 0.043530 -0.013571
4.55134 7.60032 15.32460 -0.040462 -0.028559 -0.013758
6.66986 12.23167 6.30429 -0.053156 -0.015267 -0.020516
8.09238 7.44688 6.36054 0.048179 0.025236 -0.000505
5.97215 12.39172 15.25913 -0.155726 0.012945 0.060112
4.53781 13.26117 6.97801 0.073511 0.053043 0.023219
6.67614 6.55210 14.66671 -0.053339 0.015661 0.010054
8.09258 13.38562 14.59175 0.489812 0.619479 -0.415398
5.96844 6.42092 7.04973 0.002964 -0.013985 0.015146
8.09517 6.55017 14.66950 0.052145 0.031854 0.019789
5.96088 13.27510 6.96066 -0.143977 -0.008219 -0.071075
4.54773 6.42049 7.04845 -0.007468 0.011525 -0.006040
6.68194 13.43220 14.60587 -0.493889 0.801408 -0.263778
8.07888 14.18568 7.79654 0.369547 0.456072 0.423470
5.97114 5.69842 13.77139 0.009267 0.004958 0.004331
4.53848 14.31638 13.68179 0.905810 0.096772 0.433002
6.67380 5.59410 7.97031 -0.044971 -0.007106 0.011602
4.55077 5.69845 13.77089 -0.005118 -0.005725 -0.010057
6.66578 14.16652 7.80792 -0.411321 0.457005 0.503085
8.09308 5.59395 7.97086 0.038013 -0.017318 0.030331
5.98287 14.38403 13.75201 -0.530069 -1.446366 -1.229067
4.52453 14.77903 8.91037 0.484551 0.513637 0.419574
6.67621 5.08547 12.69803 -0.045627 -0.010173 -0.032253
8.10723 14.80623 12.56637 -0.280988 0.025197 -0.538929
5.96850 5.01736 9.06519 0.043536 0.009793 -0.011903
8.09556 5.08615 12.69859 0.039310 -0.001130 -0.017402
5.95315 14.83303 8.86829 -0.029970 -0.542305 0.656865
4.54910 5.01814 9.06484 -0.038368 0.016323 -0.032124
6.66945 14.83952 12.56224 0.674348 0.225523 0.802066
8.09349 15.12381 10.08091 -0.297960 0.275839 0.219711
5.96996 4.75429 11.50494 0.039857 0.012750 0.030262
4.54363 15.32379 11.38509 0.054876 -2.104118 -0.618552
6.67456 4.73146 10.26860 -0.014144 0.003270 -0.009377
4.55064 4.75418 11.50456 -0.046949 0.009454 0.015626
6.65475 15.13409 10.08684 0.646991 -0.193833 0.139325
8.09480 4.73157 10.26919 0.012071 0.006173 0.006626
5.97709 15.15061 11.35658 -0.869100 0.749667 -0.208177
12.33951 9.83613 5.78428 -0.006799 -0.000536 -0.003016
10.22018 9.98772 15.87619 0.070788 0.060803 -0.017416
8.80033 9.98739 15.87529 -0.063690 0.026285 -0.011350
10.91939 9.83851 5.78950 0.012395 -0.006994 -0.004243
8.79638 11.06619 5.91274 -0.039493 0.054645 0.025174
10.92601 8.75842 15.75031 0.001432 -0.014725 0.002067
12.34943 11.21580 15.70637 0.010310 -0.004964 0.006922
10.21598 8.61045 5.93667 0.050522 -0.028046 0.011510
12.34765 8.75929 15.74865 0.000061 0.032354 0.009864
10.21515 11.06833 5.92041 0.048785 0.049391 0.023190
8.79741 8.60900 5.93446 -0.047386 -0.019513 0.003722
10.92838 11.21456 15.70703 -0.003541 -0.096409 0.033704
12.33917 12.23660 6.31847 0.058755 -0.036068 -0.023435
10.22053 7.59027 15.34302 0.043218 -0.006814 -0.007332
8.80163 12.36176 15.26654 0.123771 -0.028905 0.061335
10.92182 7.44854 6.36305 -0.040943 0.037002 -0.010705
8.80040 7.59080 15.34103 -0.042081 -0.037062 -0.016882
10.92010 12.24147 6.32326 -0.052617 -0.053898 -0.017316
12.34056 7.44777 6.36124 0.045899 0.026040 -0.002652
10.22599 12.36490 15.26192 -0.078458 0.062839 0.001661
8.79186 13.29915 6.95028 0.207893 0.002716 -0.079855
10.92646 6.55017 14.67232 -0.044645 0.009213 0.003292
12.35194 13.38896 14.56162 0.102160 0.013122 -0.040514
10.21789 6.42274 7.05321 0.003330 -0.008372 0.012954
12.34604 6.55088 14.67167 0.044672 0.027835 0.016112
10.21958 13.30386 6.96337 -0.216253 -0.062574 -0.134265
8.79771 6.42232 7.05286 -0.009629 0.003156 -0.003703
10.93674 13.38727 14.56908 -0.124480 0.014076 -0.099524
12.34235 14.17190 7.83436 0.316822 0.076102 0.157791
10.22125 5.69865 13.77434 0.005762 0.011547 0.005329
8.80965 14.21881 13.67210 -0.032953 0.221092 -0.594709
10.92368 5.59451 7.97157 -0.040419 -0.007871 0.012185
8.80062 5.69829 13.77364 -0.007605 -0.006240 -0.011790
10.92824 14.19875 7.81248 -0.252829 0.474680 0.411294
12.34286 5.59496 7.97123 0.036505 -0.015031 0.026692
10.23710 14.21822 13.65030 -0.437620 -0.015950 -0.021685
8.78356 14.87733 8.84424 0.690897 -0.343756 0.624803
10.92604 5.08770 12.69951 -0.035325 -0.011150 -0.036603
12.34920 14.81115 12.54953 0.163841 0.018183 -0.117513
10.21873 5.01751 9.06643 0.039294 0.008641 -0.012145
12.34560 5.08809 12.69932 0.030914 -0.001745 -0.019578
10.22823 14.91492 8.84783 -0.583636 -0.604575 0.662460
8.79940 5.01717 9.06619 -0.037615 0.013628 -0.030909
10.93564 14.81159 12.55796 -0.385861 0.254507 -0.358816
12.35385 15.15272 10.09967 -0.493679 0.008704 0.035905
10.22010 4.75645 11.50634 0.039850 0.012457 0.027666
8.80325 15.13333 11.34228 -0.137191 -0.223707 0.109975
10.92472 4.73297 10.26983 -0.010052 0.002841 -0.005353
8.80082 4.75563 11.50589 -0.045346 0.008552 0.015396
10.92499 15.21401 10.08952 -0.049206 -0.425660 -0.056086
12.34490 4.73350 10.26967 0.007287 0.006444 0.011288
10.22835 15.17307 11.36027 -0.079368 -0.263368 -0.757869
16.58844 9.82941 5.76371 0.000564 0.004049 0.002251
14.47401 9.99197 15.86831 0.041238 0.020386 -0.009801
13.05431 9.99045 15.87216 -0.044984 -0.009323 -0.012813
15.16757 9.83194 5.76904 0.000059 0.010702 -0.003621
13.04356 11.06501 5.91101 -0.060474 0.040570 0.021080
15.17888 8.76197 15.74289 -0.016730 -0.000040 -0.000702
16.59905 11.22089 15.69184 0.025773 0.006918 0.001736
14.46390 8.60585 5.92474 0.042185 -0.034103 0.011818
16.59916 8.76403 15.73747 0.021102 0.032762 0.005510
14.46218 11.06214 5.90284 0.060553 0.021520 0.008452
13.04458 8.60832 5.93046 -0.043572 -0.033776 0.009879
15.17944 11.21860 15.69916 -0.013816 -0.031976 0.008885
16.58719 12.22603 6.30543 0.028484 -0.019126 -0.010717
14.47284 7.59350 15.33868 0.022201 -0.011598 -0.000960
13.05555 12.36911 15.26050 -0.016149 0.002651 -0.005424
15.17089 7.44536 6.35504 -0.048332 0.033157 -0.010136
13.05219 7.59288 15.34064 -0.019491 -0.045779 -0.017396
15.16796 12.23011 6.30799 -0.022794 -0.039502 -0.025911
16.59032 7.44428 6.35244 0.047397 0.009429 0.001574
14.47468 12.37126 15.25720 0.014687 0.023713 -0.017535
13.04579 13.28412 6.97100 0.009067 0.010583 -0.016313
15.17750 6.55219 14.66979 -0.047122 0.002784 -0.001527
16.59427 13.39817 14.55383 0.047986 0.013972 -0.016032
14.46727 6.42251 7.05042 -0.002125 -0.008832 0.011363
16.59676 6.55247 14.66825 0.044758 0.011010 0.004788
14.46601 13.27623 6.96968 -0.006890 0.013560 0.018902
13.04676 6.42272 7.05192 -0.003084 0.000281 -0.000289
15.17641 13.39374 14.55621 -0.055432 -0.003840 -0.002205
16.58806 14.12991 7.85814 0.080253 0.009780 0.029580
14.47144 5.69970 13.77345 0.011555 0.013087 0.009742
13.05331 14.21797 13.63576 -0.080111 -0.035036 0.049257
15.17330 5.59595 7.97021 -0.037094 -0.006513 0.014147
13.05088 5.69985 13.77421 -0.008354 -0.002773 -0.012289
15.17180 14.13812 7.85373 -0.078437 0.012035 0.022308
16.59273 5.59637 7.96942 0.037392 -0.021825 0.035917
14.46974 14.22027 13.63749 0.084116 0.012872 -0.024753
13.05254 14.79828 8.90963 -0.157341 -0.082033 -0.138679
15.17586 5.08815 12.69885 -0.031886 -0.011707 -0.037349
16.58760 14.81932 12.55192 0.161795 0.001586 -0.036942
14.46870 5.01963 9.06592 0.034286 0.009202 -0.013559
16.59552 5.08730 12.69823 0.026374 -0.005941 -0.025762
14.46773 14.77141 8.91814 0.141198 -0.014504 0.003138
13.04930 5.01879 9.06646 -0.032120 0.014539 -0.031200
15.17240 14.81059 12.54896 -0.160204 -0.005841 -0.011935
16.58707 15.10310 10.11430 0.209866 -0.017686 0.029980
14.46985 4.75764 11.50578 0.039341 0.012320 0.028800
13.05138 15.12615 11.34474 -0.150887 -0.039996 0.083382
15.17446 4.73456 10.26913 -0.008438 0.005259 -0.006125
13.05067 4.75763 11.50630 -0.043643 0.007518 0.013380
15.17378 15.10053 10.11191 -0.184995 -0.000815 0.020162
16.59461 4.73447 10.26853 0.010331 0.006431 0.006553
14.46553 15.11442 11.34854 0.200385 -0.017192 -0.006516
8.02122 20.23575 9.17435 5.961615 -4.127011 1.400564
10.22348 20.86365 9.17428 -1.282152 -0.149487 1.173125
8.81175 21.29380 11.25351 2.025899 3.145215 -2.163567
6.97195 20.37425 13.91775 0.028923 0.461882 1.573899
8.83494 19.90749 12.77058 1.332185 -2.494597 1.779606
6.64555 20.45549 11.72829 -1.735089 -1.679992 -1.091350
4.32621 20.56453 9.04024 -0.441794 -0.748747 -0.328997
6.57660 21.11651 8.69642 -5.127900 4.094720 -2.727902
5.21760 21.63747 10.71725 -0.768079 1.442445 0.426723
-----------------------------------------------------------------------------------
total drift: 0.013039 0.028767 0.066521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1955.3331401720 eV
energy without entropy= -1955.3914281153 energy(sigma->0) = -1955.35256949
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 3.5 %
volume of typ 2: 0.7 %
total charge
# of ion s p d tot
------------------------------------------
1 0.691 1.503 0.038 2.232
2 0.691 1.505 0.038 2.234
3 0.691 1.504 0.038 2.234
4 0.691 1.503 0.038 2.232
5 0.691 1.504 0.038 2.233
6 0.691 1.505 0.038 2.234
7 0.691 1.503 0.038 2.231
8 0.691 1.503 0.038 2.232
9 0.691 1.505 0.038 2.234
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 2.234
13 0.691 1.505 0.038 2.234
14 0.691 1.504 0.038 2.233
15 0.691 1.505 0.038 2.234
16 0.691 1.503 0.038 2.232
17 0.691 1.504 0.038 2.233
18 0.691 1.505 0.038 2.234
19 0.691 1.503 0.038 2.232
20 0.691 1.504 0.038 2.234
21 0.691 1.506 0.038 2.236
22 0.691 1.504 0.038 2.233
23 0.690 1.498 0.038 2.226
24 0.691 1.503 0.038 2.232
25 0.691 1.504 0.038 2.233
26 0.691 1.507 0.038 2.237
27 0.691 1.503 0.038 2.232
28 0.691 1.503 0.038 2.232
29 0.692 1.508 0.038 2.238
30 0.691 1.504 0.038 2.233
31 0.691 1.504 0.038 2.234
32 0.691 1.503 0.038 2.232
33 0.691 1.504 0.038 2.233
34 0.691 1.507 0.038 2.236
35 0.691 1.503 0.038 2.232
36 0.691 1.504 0.038 2.233
37 0.692 1.506 0.038 2.236
38 0.691 1.503 0.038 2.232
39 0.688 1.485 0.037 2.209
40 0.691 1.503 0.038 2.232
41 0.691 1.504 0.038 2.233
42 0.691 1.503 0.038 2.232
43 0.691 1.503 0.038 2.232
44 0.690 1.500 0.038 2.228
45 0.685 1.466 0.035 2.185
46 0.691 1.503 0.038 2.232
47 0.691 1.505 0.038 2.235
48 0.691 1.503 0.038 2.232
49 0.691 1.503 0.038 2.232
50 0.689 1.491 0.037 2.216
51 0.691 1.503 0.038 2.232
52 0.690 1.499 0.038 2.227
53 0.691 1.504 0.038 2.233
54 0.691 1.504 0.038 2.233
55 0.691 1.503 0.038 2.232
56 0.691 1.504 0.038 2.233
57 0.691 1.504 0.038 2.232
58 0.691 1.503 0.038 2.232
59 0.691 1.505 0.038 2.235
60 0.691 1.504 0.038 2.232
61 0.691 1.504 0.038 2.233
62 0.691 1.504 0.038 2.233
63 0.691 1.503 0.038 2.232
64 0.690 1.502 0.038 2.230
65 0.690 1.503 0.038 2.231
66 0.691 1.504 0.038 2.233
67 0.690 1.499 0.038 2.227
68 0.691 1.504 0.038 2.233
69 0.691 1.504 0.038 2.234
70 0.691 1.504 0.038 2.232
71 0.691 1.504 0.038 2.233
72 0.690 1.501 0.038 2.230
73 0.691 1.505 0.038 2.234
74 0.691 1.503 0.038 2.232
75 0.691 1.507 0.038 2.237
76 0.691 1.503 0.038 2.232
77 0.691 1.504 0.038 2.232
78 0.691 1.506 0.038 2.235
79 0.691 1.503 0.038 2.232
80 0.689 1.491 0.037 2.218
81 0.690 1.501 0.038 2.229
82 0.691 1.504 0.038 2.233
83 0.688 1.486 0.037 2.211
84 0.691 1.503 0.038 2.232
85 0.691 1.504 0.038 2.233
86 0.690 1.501 0.038 2.229
87 0.691 1.503 0.038 2.232
88 0.682 1.460 0.034 2.176
89 0.689 1.493 0.037 2.219
90 0.691 1.503 0.038 2.232
91 0.687 1.476 0.036 2.198
92 0.691 1.503 0.038 2.232
93 0.691 1.503 0.038 2.232
94 0.687 1.481 0.036 2.203
95 0.691 1.503 0.038 2.232
96 0.687 1.478 0.036 2.201
97 0.686 1.472 0.035 2.194
98 0.691 1.503 0.038 2.232
99 0.681 1.448 0.033 2.162
100 0.691 1.503 0.038 2.232
101 0.691 1.503 0.038 2.232
102 0.686 1.477 0.036 2.199
103 0.691 1.503 0.038 2.232
104 0.687 1.480 0.036 2.203
105 0.691 1.505 0.038 2.234
106 0.691 1.503 0.038 2.231
107 0.691 1.504 0.038 2.233
108 0.691 1.504 0.038 2.234
109 0.691 1.504 0.038 2.233
110 0.691 1.503 0.038 2.232
111 0.691 1.503 0.038 2.232
112 0.691 1.504 0.038 2.234
113 0.691 1.503 0.038 2.231
114 0.691 1.503 0.038 2.232
115 0.691 1.504 0.038 2.234
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 2.231
119 0.692 1.507 0.038 2.237
120 0.691 1.504 0.038 2.234
121 0.691 1.503 0.038 2.232
122 0.691 1.502 0.038 2.231
123 0.691 1.504 0.038 2.233
124 0.691 1.503 0.038 2.232
125 0.690 1.501 0.038 2.230
126 0.691 1.503 0.038 2.232
127 0.691 1.505 0.038 2.235
128 0.691 1.504 0.038 2.233
129 0.691 1.503 0.038 2.232
130 0.690 1.499 0.038 2.227
131 0.691 1.504 0.038 2.233
132 0.691 1.506 0.038 2.236
133 0.691 1.501 0.038 2.230
134 0.691 1.503 0.038 2.232
135 0.688 1.487 0.037 2.212
136 0.691 1.504 0.038 2.233
137 0.691 1.503 0.038 2.232
138 0.690 1.497 0.038 2.224
139 0.691 1.504 0.038 2.233
140 0.690 1.499 0.038 2.226
141 0.685 1.474 0.036 2.195
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 0.683 1.465 0.035 2.183
147 0.691 1.503 0.038 2.232
148 0.689 1.498 0.038 2.225
149 0.690 1.495 0.037 2.222
150 0.691 1.503 0.038 2.232
151 0.686 1.476 0.036 2.197
152 0.691 1.504 0.038 2.233
153 0.691 1.503 0.038 2.232
154 0.684 1.467 0.035 2.186
155 0.691 1.504 0.038 2.233
156 0.686 1.478 0.036 2.201
157 0.691 1.504 0.038 2.233
158 0.691 1.503 0.038 2.232
159 0.691 1.503 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 2.234
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 1.505 0.038 2.234
170 0.691 1.503 0.038 2.232
171 0.691 1.505 0.038 2.234
172 0.691 1.503 0.038 2.232
173 0.691 1.503 0.038 2.232
174 0.691 1.505 0.038 2.234
175 0.691 1.503 0.038 2.232
176 0.691 1.505 0.038 2.234
177 0.691 1.504 0.038 2.233
178 0.691 1.503 0.038 2.232
179 0.691 1.505 0.038 2.235
180 0.691 1.504 0.038 2.233
181 0.691 1.504 0.038 2.232
182 0.691 1.505 0.038 2.234
183 0.691 1.504 0.038 2.233
184 0.691 1.505 0.038 2.234
185 0.691 1.506 0.038 2.236
186 0.691 1.503 0.038 2.232
187 0.691 1.504 0.038 2.233
188 0.691 1.503 0.038 2.232
189 0.691 1.503 0.038 2.232
190 0.691 1.506 0.038 2.236
191 0.691 1.503 0.038 2.232
192 0.691 1.506 0.038 2.235
193 0.690 1.500 0.038 2.229
194 0.691 1.503 0.038 2.232
195 0.691 1.506 0.038 2.235
196 0.691 1.503 0.038 2.232
197 0.691 1.503 0.038 2.232
198 0.691 1.505 0.038 2.234
199 0.691 1.504 0.038 2.233
200 0.691 1.505 0.038 2.235
201 0.691 1.505 0.038 2.234
202 0.691 1.503 0.038 2.232
203 0.690 1.502 0.038 2.230
204 0.691 1.504 0.038 2.233
205 0.691 1.503 0.038 2.232
206 0.691 1.506 0.038 2.236
207 0.691 1.504 0.038 2.233
208 0.691 1.505 0.038 2.234
209 0.263 0.191 5.783 6.237
210 0.207 0.041 5.687 5.935
211 0.278 0.158 5.600 6.036
212 0.272 0.063 5.665 6.001
213 0.286 0.120 5.670 6.077
214 0.285 0.213 5.573 6.071
215 0.235 0.059 5.716 6.010
216 0.231 0.170 5.852 6.253
217 0.281 0.126 5.666 6.073
--------------------------------------------------
tot 145.94 313.34 59.09 518.37
total amount of memory used by VASP MPI-rank0 1060944. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24814. 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): 1429.077
User time (sec): 1175.943
System time (sec): 253.134
Elapsed time (sec): 1429.887
Maximum memory used (kb): 1911472.
Average memory used (kb): N/A
Minor page faults: 782902
Major page faults: 0
Voluntary context switches: 23800