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 2024.04.27 23:03:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 60
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
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Ru_pv 28Jan2005
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Ru_pv 28Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 9 10.129 3.180 0.63E-04 0.25E-04 0.53E-07
1 9 10.129 5.351 0.34E-03 0.48E-04 0.20E-06
2 8 10.129 66.565 0.43E-03 0.40E-03 0.13E-06
2 8 10.129 63.466 0.44E-03 0.41E-03 0.13E-06
0 9 10.129 85.644 0.14E-03 0.93E-04 0.51E-07
0 9 10.129 44.119 0.13E-03 0.86E-04 0.47E-07
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Ru_pv 28Jan2005 :
energy of atom 2 EATOM=-1873.4746
kinetic energy error for atom= 0.0169 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.224 0.307 0.262- 4 1.42 57 1.42 63 1.42
2 0.100 0.313 0.725- 3 1.42 6 1.42 12 1.43
3 0.017 0.313 0.725- 2 1.42 163 1.42 165 1.43
4 0.141 0.307 0.263- 1 1.42 8 1.42 10 1.42
5 0.016 0.348 0.269- 10 1.42 157 1.42 169 1.43
6 0.142 0.272 0.719- 9 1.42 2 1.42 14 1.42
7 0.225 0.355 0.717- 12 1.42 67 1.42 55 1.42
8 0.099 0.267 0.270- 11 1.42 4 1.42 16 1.43
9 0.225 0.273 0.718- 6 1.42 69 1.42 55 1.43
10 0.099 0.348 0.269- 5 1.42 18 1.42 4 1.42
11 0.016 0.267 0.270- 8 1.42 175 1.42 157 1.42
12 0.142 0.354 0.717- 7 1.42 20 1.42 2 1.43
13 0.224 0.387 0.287- 18 1.42 73 1.42 57 1.43
14 0.100 0.233 0.700- 17 1.42 22 1.42 6 1.42
15 0.017 0.392 0.697- 20 1.42 179 1.42 163 1.42
16 0.141 0.228 0.290- 19 1.42 24 1.42 8 1.43
17 0.017 0.233 0.700- 14 1.42 165 1.42 181 1.43
18 0.140 0.387 0.288- 13 1.42 10 1.42 26 1.42
19 0.225 0.228 0.290- 16 1.42 63 1.42 79 1.42
20 0.100 0.393 0.697- 15 1.42 12 1.42 28 1.42
21 0.016 0.422 0.319- 26 1.42 169 1.42 185 1.43
22 0.142 0.199 0.669- 25 1.42 14 1.42 30 1.42
23 0.225 0.429 0.669- 28 1.41 67 1.42 83 1.45
24 0.100 0.194 0.322- 27 1.42 16 1.42 32 1.42
25 0.225 0.199 0.669- 22 1.42 85 1.42 69 1.43
26 0.099 0.422 0.318- 21 1.42 34 1.42 18 1.42
27 0.016 0.194 0.322- 24 1.42 191 1.42 175 1.42
28 0.142 0.427 0.667- 23 1.41 20 1.42 36 1.43
29 0.224 0.450 0.358- 34 1.41 73 1.42 89 1.43
30 0.100 0.171 0.629- 33 1.42 38 1.42 22 1.42
31 0.017 0.454 0.623- 36 1.41 195 1.42 179 1.43
32 0.141 0.167 0.364- 35 1.42 40 1.42 24 1.42
33 0.017 0.171 0.629- 30 1.42 181 1.42 197 1.42
34 0.141 0.450 0.359- 29 1.41 26 1.42 42 1.43
35 0.225 0.167 0.364- 32 1.42 79 1.42 95 1.43
36 0.100 0.455 0.624- 31 1.41 44 1.42 28 1.43
37 0.016 0.472 0.407- 42 1.41 201 1.43 185 1.43
38 0.142 0.150 0.580- 41 1.42 30 1.42 46 1.43
39 0.225 0.478 0.576- 44 1.43 99 1.44 83 1.48
40 0.100 0.148 0.414- 43 1.42 48 1.42 32 1.42
41 0.225 0.150 0.579- 38 1.42 85 1.42 101 1.42
42 0.099 0.471 0.408- 37 1.41 34 1.43 50 1.43
43 0.016 0.148 0.414- 40 1.42 207 1.42 191 1.43
44 0.141 0.474 0.574- 36 1.42 52 1.43 39 1.43
45 0.225 0.482 0.462- 50 1.43 89 1.44 99 1.45
46 0.100 0.140 0.525- 49 1.42 48 1.42 38 1.43
47 0.016 0.483 0.518- 52 1.41 195 1.43 201 1.43
48 0.141 0.139 0.469- 51 1.42 46 1.42 40 1.42
49 0.017 0.140 0.525- 46 1.42 207 1.42 197 1.42
50 0.141 0.482 0.462- 45 1.43 42 1.43 52 1.44
51 0.225 0.139 0.469- 48 1.42 95 1.42 101 1.42
52 0.100 0.483 0.519- 47 1.41 44 1.43 50 1.44
53 0.475 0.308 0.263- 56 1.42 109 1.42 115 1.42
54 0.350 0.314 0.724- 55 1.42 58 1.42 64 1.43
55 0.267 0.314 0.724- 54 1.42 7 1.42 9 1.43
56 0.391 0.308 0.263- 53 1.42 60 1.42 62 1.42
57 0.266 0.348 0.268- 62 1.42 1 1.42 13 1.43
58 0.392 0.273 0.718- 61 1.42 54 1.42 66 1.42
59 0.475 0.355 0.718- 119 1.42 64 1.42 107 1.43
60 0.350 0.267 0.270- 63 1.42 56 1.42 68 1.43
61 0.475 0.273 0.718- 58 1.42 121 1.42 107 1.42
62 0.349 0.349 0.268- 57 1.42 70 1.42 56 1.42
63 0.266 0.267 0.270- 60 1.42 19 1.42 1 1.42
64 0.392 0.355 0.718- 59 1.42 72 1.42 54 1.43
65 0.474 0.388 0.286- 125 1.42 70 1.42 109 1.43
66 0.350 0.234 0.699- 69 1.42 58 1.42 74 1.42
67 0.266 0.394 0.699- 23 1.42 7 1.42 72 1.43
68 0.391 0.228 0.290- 71 1.42 76 1.42 60 1.43
69 0.267 0.234 0.699- 66 1.42 9 1.42 25 1.43
70 0.391 0.388 0.286- 78 1.42 62 1.42 65 1.42
71 0.475 0.228 0.291- 68 1.42 115 1.42 131 1.42
72 0.350 0.394 0.700- 80 1.42 64 1.42 67 1.43
73 0.265 0.422 0.317- 13 1.42 78 1.42 29 1.42
74 0.392 0.199 0.669- 77 1.42 66 1.42 82 1.42
75 0.475 0.430 0.672- 80 1.42 119 1.43 135 1.46
76 0.350 0.194 0.322- 79 1.42 68 1.42 84 1.42
77 0.475 0.199 0.669- 74 1.42 137 1.42 121 1.43
78 0.349 0.422 0.316- 86 1.42 73 1.42 70 1.42
79 0.266 0.194 0.322- 76 1.42 35 1.42 19 1.42
80 0.392 0.430 0.672- 72 1.42 75 1.42 88 1.45
81 0.474 0.453 0.355- 86 1.42 125 1.43 141 1.45
82 0.350 0.171 0.628- 85 1.42 90 1.42 74 1.42
83 0.265 0.461 0.631- 23 1.45 88 1.46 39 1.48
84 0.391 0.167 0.364- 87 1.42 92 1.42 76 1.42
85 0.267 0.171 0.628- 82 1.42 25 1.42 41 1.42
86 0.390 0.451 0.356- 78 1.42 81 1.42 94 1.44
87 0.475 0.167 0.364- 84 1.42 131 1.42 147 1.43
88 0.351 0.460 0.631- 96 1.43 80 1.45 83 1.46
89 0.265 0.471 0.407- 29 1.43 94 1.43 45 1.44
90 0.392 0.150 0.579- 93 1.42 82 1.42 98 1.43
91 0.475 0.471 0.575- 96 1.40 151 1.43 135 1.44
92 0.350 0.148 0.414- 95 1.42 84 1.42 100 1.42
93 0.475 0.150 0.579- 90 1.42 137 1.42 153 1.42
94 0.349 0.470 0.407- 89 1.43 102 1.43 86 1.44
95 0.266 0.148 0.414- 92 1.42 51 1.42 35 1.43
96 0.392 0.470 0.575- 91 1.40 88 1.43 104 1.43
97 0.474 0.476 0.463- 102 1.41 151 1.43 141 1.43
98 0.350 0.139 0.525- 101 1.42 100 1.42 90 1.43
99 0.267 0.481 0.520- 104 1.42 39 1.44 45 1.45
100 0.391 0.139 0.469- 103 1.42 98 1.42 92 1.42
101 0.266 0.139 0.525- 98 1.42 41 1.42 51 1.42
102 0.391 0.475 0.463- 97 1.41 104 1.43 94 1.43
103 0.475 0.138 0.469- 100 1.42 147 1.42 153 1.42
104 0.350 0.477 0.520- 99 1.42 102 1.43 96 1.43
105 0.725 0.308 0.264- 108 1.42 161 1.42 167 1.42
106 0.600 0.314 0.725- 107 1.42 116 1.43 110 1.43
107 0.517 0.314 0.724- 106 1.42 61 1.42 59 1.43
108 0.641 0.308 0.264- 105 1.42 112 1.42 114 1.42
109 0.516 0.349 0.269- 114 1.42 53 1.42 65 1.43
110 0.642 0.273 0.719- 113 1.42 118 1.42 106 1.43
111 0.725 0.354 0.718- 171 1.42 116 1.42 159 1.42
112 0.600 0.267 0.271- 115 1.42 108 1.42 120 1.43
113 0.725 0.272 0.719- 110 1.42 159 1.42 173 1.42
114 0.600 0.349 0.269- 109 1.42 108 1.42 122 1.43
115 0.516 0.267 0.271- 112 1.42 53 1.42 71 1.42
116 0.642 0.355 0.718- 111 1.42 106 1.43 124 1.43
117 0.725 0.388 0.288- 177 1.42 122 1.42 161 1.43
118 0.600 0.234 0.700- 121 1.42 110 1.42 126 1.43
119 0.517 0.394 0.701- 59 1.42 124 1.42 75 1.43
120 0.641 0.228 0.291- 123 1.42 128 1.42 112 1.43
121 0.517 0.234 0.699- 118 1.42 61 1.42 77 1.43
122 0.641 0.388 0.287- 130 1.42 117 1.42 114 1.43
123 0.725 0.228 0.291- 120 1.42 167 1.42 183 1.42
124 0.601 0.394 0.699- 119 1.42 132 1.42 116 1.43
125 0.516 0.423 0.315- 65 1.42 130 1.42 81 1.43
126 0.642 0.199 0.669- 129 1.42 134 1.42 118 1.43
127 0.725 0.427 0.668- 132 1.41 171 1.42 187 1.44
128 0.600 0.194 0.322- 131 1.42 120 1.42 136 1.42
129 0.725 0.199 0.669- 126 1.42 189 1.42 173 1.43
130 0.599 0.423 0.316- 125 1.42 122 1.42 138 1.42
131 0.516 0.194 0.322- 128 1.42 87 1.42 71 1.42
132 0.643 0.428 0.669- 127 1.41 124 1.42 140 1.46
133 0.724 0.453 0.355- 138 1.42 177 1.43 193 1.45
134 0.600 0.171 0.628- 137 1.42 142 1.42 126 1.42
135 0.516 0.459 0.629- 91 1.44 75 1.46 140 1.46
136 0.641 0.167 0.364- 139 1.42 144 1.42 128 1.42
137 0.517 0.171 0.628- 134 1.42 77 1.42 93 1.42
138 0.640 0.453 0.355- 130 1.42 133 1.42 146 1.45
139 0.725 0.167 0.364- 136 1.42 183 1.42 199 1.43
140 0.602 0.460 0.630- 148 1.45 132 1.46 135 1.46
141 0.514 0.473 0.406- 97 1.43 81 1.45 146 1.45
142 0.642 0.150 0.579- 145 1.42 134 1.42 150 1.43
143 0.726 0.473 0.575- 148 1.43 187 1.44 203 1.45
144 0.600 0.148 0.414- 147 1.42 136 1.42 152 1.42
145 0.725 0.150 0.580- 142 1.42 189 1.42 205 1.42
146 0.599 0.475 0.405- 154 1.44 141 1.45 138 1.45
147 0.516 0.148 0.414- 144 1.42 103 1.42 87 1.43
148 0.641 0.474 0.575- 143 1.43 156 1.44 140 1.45
149 0.724 0.484 0.462- 154 1.42 193 1.45 203 1.46
150 0.600 0.139 0.525- 153 1.42 152 1.42 142 1.43
151 0.515 0.480 0.519- 97 1.43 91 1.43 156 1.44
152 0.641 0.138 0.469- 155 1.42 150 1.42 144 1.42
153 0.517 0.139 0.525- 150 1.42 93 1.42 103 1.42
154 0.640 0.480 0.462- 149 1.42 156 1.43 146 1.44
155 0.725 0.139 0.469- 152 1.42 199 1.42 205 1.42
156 0.600 0.481 0.519- 154 1.43 148 1.44 151 1.44
157 0.974 0.308 0.264- 160 1.42 5 1.42 11 1.42
158 0.850 0.313 0.726- 159 1.42 162 1.42 168 1.43
159 0.767 0.313 0.726- 158 1.42 113 1.42 111 1.42
160 0.891 0.308 0.264- 157 1.42 164 1.42 166 1.43
161 0.766 0.349 0.270- 166 1.42 105 1.42 117 1.43
162 0.892 0.272 0.720- 165 1.42 158 1.42 170 1.42
163 0.976 0.354 0.718- 168 1.42 15 1.42 3 1.42
164 0.849 0.267 0.271- 167 1.42 160 1.42 172 1.43
165 0.975 0.272 0.719- 162 1.42 17 1.42 3 1.43
166 0.849 0.349 0.270- 161 1.42 174 1.42 160 1.43
167 0.766 0.267 0.271- 164 1.42 123 1.42 105 1.42
168 0.892 0.354 0.718- 176 1.42 163 1.42 158 1.43
169 0.974 0.387 0.289- 174 1.42 21 1.42 5 1.43
170 0.850 0.233 0.701- 173 1.42 162 1.42 178 1.43
171 0.767 0.392 0.699- 127 1.42 111 1.42 176 1.42
172 0.891 0.228 0.290- 175 1.42 180 1.42 164 1.43
173 0.767 0.233 0.700- 170 1.42 113 1.42 129 1.43
174 0.891 0.388 0.289- 169 1.42 166 1.42 182 1.43
175 0.974 0.228 0.290- 172 1.42 11 1.42 27 1.42
176 0.851 0.392 0.698- 168 1.42 171 1.42 184 1.43
177 0.766 0.423 0.317- 117 1.42 182 1.42 133 1.43
178 0.892 0.199 0.670- 181 1.42 186 1.43 170 1.43
179 0.976 0.426 0.666- 184 1.41 15 1.42 31 1.43
180 0.850 0.194 0.322- 183 1.42 172 1.42 188 1.42
181 0.975 0.199 0.670- 178 1.42 33 1.42 17 1.43
182 0.850 0.423 0.318- 177 1.42 174 1.43 190 1.43
183 0.766 0.194 0.322- 180 1.42 139 1.42 123 1.42
184 0.892 0.426 0.666- 179 1.41 192 1.42 176 1.43
185 0.974 0.451 0.358- 190 1.41 21 1.43 37 1.43
186 0.850 0.171 0.629- 189 1.42 194 1.42 178 1.43
187 0.767 0.454 0.626- 192 1.43 127 1.44 143 1.44
188 0.891 0.167 0.364- 191 1.42 196 1.42 180 1.42
189 0.767 0.171 0.629- 186 1.42 129 1.42 145 1.42
190 0.891 0.452 0.358- 185 1.41 182 1.43 198 1.44
191 0.975 0.167 0.364- 188 1.42 27 1.42 43 1.43
192 0.851 0.454 0.624- 184 1.42 200 1.43 187 1.43
193 0.765 0.474 0.405- 133 1.45 198 1.45 149 1.45
194 0.892 0.150 0.580- 197 1.42 186 1.42 202 1.43
195 0.975 0.472 0.573- 200 1.41 31 1.42 47 1.43
196 0.850 0.148 0.414- 199 1.42 188 1.42 204 1.42
197 0.975 0.150 0.580- 194 1.42 33 1.42 49 1.42
198 0.850 0.476 0.405- 190 1.44 193 1.45 206 1.45
199 0.766 0.148 0.414- 196 1.42 155 1.42 139 1.43
200 0.892 0.472 0.574- 195 1.41 192 1.43 208 1.43
201 0.975 0.483 0.462- 37 1.43 206 1.43 47 1.43
202 0.850 0.139 0.525- 205 1.42 204 1.42 194 1.43
203 0.767 0.483 0.519- 208 1.43 143 1.45 149 1.46
204 0.891 0.139 0.469- 207 1.42 202 1.42 196 1.42
205 0.767 0.139 0.525- 202 1.42 145 1.42 155 1.42
206 0.891 0.486 0.461- 201 1.43 208 1.45 198 1.45
207 0.975 0.139 0.469- 204 1.42 43 1.42 49 1.42
208 0.851 0.483 0.519- 203 1.43 200 1.43 206 1.45
209 0.452 0.696 0.428- 210 2.20 224 2.44 216 2.44 211 2.45 218 2.55 223 2.73
210 0.559 0.718 0.475- 209 2.20 211 2.36 221 2.43
211 0.505 0.651 0.512- 210 2.36 209 2.45 220 2.48 214 2.53 213 2.65 218 2.72
212 0.312 0.636 0.668- 227 1.93 219 2.03
213 0.528 0.693 0.616- 229 2.21 214 2.37 211 2.65 231 2.70
214 0.401 0.692 0.572- 213 2.37 217 2.46 219 2.52 211 2.53 227 2.56 218 2.56
215 0.235 0.659 0.416- 222 2.24 216 2.38 218 2.47 224 2.66
216 0.318 0.723 0.416- 217 2.34 215 2.38 209 2.44 218 2.77 224 2.78
217 0.290 0.728 0.520- 222 2.25 216 2.34 214 2.46 219 2.79 218 2.80
218 0.351 0.646 0.481- 215 2.47 219 2.55 209 2.55 214 2.56 224 2.57 211 2.72 216 2.77 217 2.80
222 2.95
219 0.277 0.648 0.582- 212 2.03 222 2.40 227 2.44 214 2.52 218 2.55 217 2.79
220 0.644 0.633 0.537- 229 2.22 221 2.35 228 2.41 211 2.48 230 2.52
221 0.682 0.679 0.455- 228 2.17 220 2.35 210 2.43 225 2.44 232 2.56 226 2.80
222 0.191 0.680 0.508- 215 2.24 217 2.25 219 2.40 218 2.95
223 0.485 0.618 0.370- 224 2.02 225 2.17 209 2.73
224 0.376 0.644 0.366- 223 2.02 209 2.44 218 2.57 215 2.66 216 2.78
225 0.598 0.651 0.373- 223 2.17 226 2.17 221 2.44
226 0.707 0.614 0.366- 225 2.17 232 2.20 221 2.80
227 0.399 0.614 0.620- 212 1.93 231 2.08 219 2.44 214 2.56
228 0.776 0.655 0.513- 221 2.17 220 2.41 232 2.45 230 2.90
229 0.628 0.648 0.635- 230 1.91 213 2.21 220 2.22 231 2.41
230 0.728 0.619 0.629- 229 1.91 220 2.52 228 2.90
231 0.507 0.611 0.662- 227 2.08 229 2.41 213 2.70
232 0.808 0.650 0.405- 226 2.20 228 2.45 221 2.56
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)
0.224296870 0.307455390 0.262394560
0.100465480 0.313322200 0.724702660
0.017029110 0.313105010 0.725177740
0.140724310 0.307419750 0.262626270
0.015638020 0.348454460 0.269486700
0.141962840 0.272423640 0.718624470
0.225301330 0.354706120 0.716990640
0.099383280 0.266556660 0.270026350
0.225486070 0.272731630 0.718084160
0.099037250 0.348364150 0.268900210
0.015875920 0.266592520 0.270316830
0.141861030 0.354283380 0.717186130
0.223832170 0.387242290 0.286951810
0.100400520 0.233480120 0.700182030
0.016916610 0.392306870 0.697344280
0.141072640 0.228034810 0.290069100
0.016836160 0.233308980 0.700485050
0.140403070 0.387200770 0.287536740
0.224591730 0.228110610 0.290078930
0.100336020 0.392658290 0.697204370
0.015644640 0.422106960 0.318625750
0.141801940 0.198941270 0.669390950
0.224580920 0.428530090 0.668532590
0.099678330 0.194110130 0.322054060
0.225262810 0.199094450 0.669155220
0.099044870 0.421746450 0.318439610
0.016145790 0.194063710 0.322095970
0.141501180 0.427269700 0.666505550
0.223755450 0.449914200 0.358317330
0.100165580 0.170646110 0.628519260
0.016762380 0.453584320 0.623146190
0.141288180 0.166860840 0.364242810
0.016610040 0.170607850 0.628611530
0.140685210 0.450075620 0.358853100
0.224767000 0.166921550 0.364243710
0.099919970 0.454579240 0.623811690
0.016274170 0.471989040 0.407442130
0.141555600 0.150446890 0.579503480
0.224975860 0.477687710 0.576240700
0.099845430 0.147943740 0.414252300
0.225040000 0.150430070 0.579441710
0.099385830 0.471075410 0.407652770
0.016364650 0.147906570 0.414284680
0.140970380 0.474280830 0.574309320
0.224730350 0.481501780 0.462460500
0.099965500 0.139513880 0.525247620
0.016453170 0.482574270 0.518431570
0.141391640 0.138642220 0.469026590
0.016504200 0.139528130 0.525286760
0.140817030 0.482499960 0.462071090
0.224905170 0.138627100 0.468993490
0.099548120 0.482853330 0.519074910
0.474575540 0.307775910 0.262970460
0.350356090 0.314000630 0.723793260
0.266924200 0.313812500 0.723818770
0.390965240 0.307647680 0.262572570
0.265669540 0.348478940 0.267983270
0.391726160 0.273016030 0.717627740
0.475399800 0.355121100 0.718276780
0.349565070 0.266778030 0.270039900
0.475232100 0.272966620 0.717765990
0.349246060 0.348648320 0.267855170
0.266006230 0.266635640 0.269858020
0.391693130 0.355169620 0.717896520
0.474347430 0.388034920 0.286066280
0.350304190 0.234067230 0.699138580
0.266304340 0.393806920 0.698516490
0.391157900 0.228282020 0.290370710
0.266864710 0.233898770 0.699382400
0.390562950 0.387788630 0.285828760
0.474638190 0.228345700 0.290540200
0.350146780 0.394205260 0.699835540
0.265155910 0.421841500 0.317240910
0.391705460 0.199308620 0.668829480
0.475426920 0.429727520 0.672086960
0.349724920 0.194305290 0.322210570
0.475100010 0.199303120 0.668832270
0.348697550 0.422383110 0.315932610
0.266191600 0.194231540 0.322121100
0.391818420 0.429606370 0.671659660
0.473795550 0.452545300 0.354899610
0.350138240 0.170814280 0.628213960
0.265378650 0.460576260 0.630959880
0.391272680 0.166947930 0.364313830
0.266632190 0.170755950 0.628304920
0.390170060 0.451262740 0.355772130
0.474742710 0.166926380 0.364339670
0.351402270 0.459862120 0.630574360
0.265417370 0.470977120 0.406740780
0.391544890 0.150416280 0.579388240
0.474597310 0.470537750 0.574778280
0.349825380 0.147941180 0.414241890
0.475027590 0.150413580 0.579389010
0.349430420 0.470097570 0.407127030
0.266341580 0.147967830 0.414243360
0.392168660 0.469956630 0.575363200
0.473936100 0.476395620 0.462758960
0.349950160 0.139404620 0.525172870
0.267008690 0.481441210 0.519631700
0.391387870 0.138532310 0.468985220
0.266488920 0.139445670 0.525207420
0.391246120 0.475113270 0.463211220
0.474913970 0.138495860 0.468995070
0.350152490 0.477209890 0.519783170
0.724556010 0.307752590 0.263922330
0.600124630 0.313656030 0.724580660
0.516715910 0.313904760 0.724306580
0.641034390 0.307805350 0.263694480
0.516026090 0.348818310 0.268508430
0.641538250 0.272569690 0.718642350
0.725406750 0.353993960 0.718377640
0.599600030 0.266957630 0.270812260
0.725129040 0.272209510 0.719225370
0.599555640 0.348881820 0.269132870
0.516092840 0.266929190 0.270602800
0.641897960 0.354557580 0.717956680
0.724682260 0.387909360 0.287743240
0.600057400 0.233822340 0.699600930
0.517102070 0.394036840 0.700597080
0.641105440 0.228309470 0.290701600
0.516590940 0.234034360 0.699249400
0.640949000 0.387981280 0.287333620
0.724541610 0.228230620 0.290691470
0.600728820 0.393643670 0.699363610
0.515682140 0.423131940 0.315267860
0.641565440 0.199063040 0.669260830
0.725425970 0.426590230 0.668168750
0.599679700 0.194282960 0.322395170
0.725023510 0.198886490 0.669493770
0.599196860 0.423208270 0.316164820
0.516166550 0.194326330 0.322365300
0.642702670 0.428302820 0.669258880
0.724128680 0.453171200 0.355309460
0.600074610 0.170777130 0.628314010
0.516114990 0.458809800 0.629427990
0.641249790 0.166835410 0.364354410
0.516548770 0.170820170 0.628228280
0.640308290 0.452872310 0.355451150
0.724723540 0.166784200 0.364347550
0.601877940 0.459921770 0.630111550
0.513902650 0.473158820 0.405793540
0.641530410 0.150413250 0.579475500
0.725764950 0.473269870 0.575224750
0.599826600 0.147823420 0.414279020
0.725032900 0.150431020 0.579523140
0.599364330 0.474786990 0.405178850
0.516344220 0.147856180 0.414254880
0.641445090 0.474343640 0.574966760
0.723766120 0.484016210 0.461605950
0.599974340 0.139371740 0.525235140
0.515279950 0.479736670 0.519024800
0.641424550 0.138485070 0.469043450
0.516504870 0.139353000 0.525209050
0.640427160 0.480085700 0.461924390
0.724952140 0.138522470 0.469073530
0.599961180 0.481132770 0.518722410
0.974272930 0.307513140 0.263563680
0.850292230 0.312996870 0.725699040
0.766820280 0.313057760 0.725638730
0.890837790 0.307609630 0.263911020
0.766016030 0.348692950 0.269833120
0.891780300 0.272030230 0.719597580
0.975543020 0.353920810 0.717785720
0.849435710 0.266759780 0.270861570
0.975416220 0.272081590 0.719441590
0.849390950 0.348658550 0.270116610
0.765982540 0.266834460 0.270961470
0.891988600 0.353880650 0.718108210
0.974230380 0.387380270 0.288522390
0.850168030 0.233251450 0.700632830
0.767111350 0.392301960 0.698548560
0.891028100 0.228101500 0.290486840
0.766595300 0.233351390 0.700447710
0.890874660 0.387558270 0.288747850
0.974487580 0.228048710 0.290326550
0.850755780 0.392264290 0.698118360
0.766141090 0.422955610 0.316716130
0.891680990 0.198724880 0.669779960
0.975517110 0.426172630 0.665540500
0.849635970 0.194105720 0.322257850
0.975178630 0.198738260 0.669745830
0.849584090 0.422867620 0.318151130
0.766126400 0.194151100 0.322320220
0.892485300 0.426156650 0.666174750
0.974332140 0.451445100 0.358388250
0.850101630 0.170609740 0.628623250
0.767390190 0.454240410 0.625832770
0.891263470 0.166756410 0.364297950
0.766533640 0.170640920 0.628549360
0.891245840 0.452381600 0.357535050
0.974755330 0.166783490 0.364265620
0.851276470 0.453577160 0.624226140
0.765001390 0.474352850 0.405178680
0.891543120 0.150444340 0.579584880
0.975270180 0.472355180 0.573219930
0.849844300 0.147835020 0.414302830
0.975052690 0.150447810 0.579574190
0.850019840 0.475658750 0.405240500
0.766364270 0.147807120 0.414296410
0.892265150 0.471961550 0.573548400
0.975364150 0.483481900 0.461784570
0.849991230 0.139498250 0.525304100
0.766682770 0.483197150 0.519004660
0.891428580 0.138599010 0.469093470
0.766526210 0.139450740 0.525291760
0.891464820 0.485719730 0.461347020
0.974938030 0.138639390 0.469073330
0.850699330 0.483361860 0.519114880
0.451896570 0.695792860 0.428127850
0.559257170 0.718237670 0.474508050
0.505334080 0.650948500 0.511838370
0.312252700 0.635694260 0.668337110
0.528131290 0.693326390 0.616127630
0.401264400 0.692260450 0.571616690
0.234916810 0.658931220 0.415598280
0.317638020 0.723072960 0.415565170
0.290280700 0.728457330 0.519644460
0.350676090 0.646422840 0.481300160
0.276597650 0.647679240 0.581999790
0.643829060 0.632710820 0.536872650
0.681583940 0.678509640 0.455104820
0.190706170 0.679630460 0.507504000
0.484737860 0.617730890 0.369526100
0.375511790 0.644302200 0.365965620
0.597743870 0.651016530 0.373064680
0.706562350 0.613635230 0.365555830
0.398596430 0.614466240 0.619510130
0.776302040 0.655438700 0.513016820
0.628033500 0.647940760 0.634711240
0.727900570 0.618730490 0.629174700
0.507470690 0.610833950 0.662169190
0.807697390 0.649577570 0.404746340
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
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
----------------------------------------------------------------------------------------
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= 701
number of dos NEDOS = 301 number of ions NIONS = 232
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1794 max aug-charges IRDMAX= 5786
dimension x,y,z NGX = 84 NGY = 150 NGZ = 108
dimension x,y,z NGXF= 168 NGYF= 300 NGZF= 216
support grid NGXF= 168 NGYF= 300 NGZF= 216
ions per type = 208 24
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 = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.660E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01101.07
Ionic Valenz
ZVAL = 4.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.25
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1168.0000 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 = 0.36E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 48.36 326.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.770120 1.455315 8.069400 0.593084
Thomas-Fermi vector in A = 1.871255
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 117
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)
0.22429687 0.30745539 0.26239456
0.10046548 0.31332220 0.72470266
0.01702911 0.31310501 0.72517774
0.14072431 0.30741975 0.26262627
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position of ions in cartesian coordinates (Angst):
3.81304679 9.22366170 5.77268032
1.70791316 9.39966600 15.94345852
0.28949487 9.39315030 15.95391028
2.39231327 9.22259250 5.77777794
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1.68951576 7.99669980 5.94057970
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2.39823488 6.84104430 6.38152020
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1.69453161 5.82330390 7.08518932
3.82946777 5.97283350 14.72141484
1.68376279 12.65239350 7.00567142
0.27447843 5.82191130 7.08611134
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2.40189906 5.00582520 8.01334182
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4.50765047 12.65524500 6.97930002
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5.94703146 4.43823540 9.11332158
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8.97823193 20.79979170 13.55480786
6.82149480 20.76781350 12.57556718
3.99358577 19.76793660 9.14316216
5.39984634 21.69218880 9.14243374
4.93477190 21.85371990 11.43217812
5.96149353 19.39268520 10.58860352
4.70216005 19.43037720 12.80399538
10.94509402 18.98132460 11.81119830
11.58692698 20.35528920 10.01230604
3.24200489 20.38891380 11.16508800
8.24054362 18.53192670 8.12957420
6.38370043 19.32906600 8.05124364
10.16164579 19.53049590 8.20742296
12.01155995 18.40905690 8.04222826
6.77613931 18.43398720 13.62922286
13.19713468 19.66316100 11.28637004
10.67656950 19.43822280 13.96364728
12.37430969 18.56191470 13.84184340
8.62700173 18.32501850 14.56772218
13.73085563 19.48732710 8.90441948
--------------------------------------------------------------------------------------------------------
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 3414547. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 29355. kBytes
fftplans : 373760. kBytes
grid : 668304. kBytes
one-center: 3608. kBytes
wavefun : 2309520. 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 1168.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1713
Maximum index for augmentation-charges 5452 (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 : 1722
total energy-change (2. order) : 0.9069942E+04 (-0.4566533E+05)
number of electron 1168.0000000 magnetization
augmentation part 1168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -301384.21078370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4111.91351190
PAW double counting = 60218.83923355 -59983.58560541
entropy T*S EENTRO = -0.02403537
eigenvalues EBANDS = -9490.87222696
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9069.94167165 eV
energy without entropy = 9069.96570702 energy(sigma->0) = 9069.94968344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) :-0.9710521E+04 (-0.9354688E+04)
number of electron 1168.0000000 magnetization
augmentation part 1168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -301384.21078370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4111.91351190
PAW double counting = 60218.83923355 -59983.58560541
entropy T*S EENTRO = 0.04039843
eigenvalues EBANDS = -19201.45790472
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -640.57957231 eV
energy without entropy = -640.61997074 energy(sigma->0) = -640.59303846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1628
total energy-change (2. order) :-0.1530486E+04 (-0.1488432E+04)
number of electron 1168.0000000 magnetization
augmentation part 1168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -301384.21078370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4111.91351190
PAW double counting = 60218.83923355 -59983.58560541
entropy T*S EENTRO = 0.12833773
eigenvalues EBANDS = -20732.03181416
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2171.06554246 eV
energy without entropy = -2171.19388019 energy(sigma->0) = -2171.10832170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1684
total energy-change (2. order) :-0.6870115E+02 (-0.6645521E+02)
number of electron 1168.0000000 magnetization
augmentation part 1168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -301384.21078370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4111.91351190
PAW double counting = 60218.83923355 -59983.58560541
entropy T*S EENTRO = -0.02883956
eigenvalues EBANDS = -20800.57578936
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2239.76669494 eV
energy without entropy = -2239.73785538 energy(sigma->0) = -2239.75708176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.2410367E+01 (-0.2347617E+01)
number of electron 1168.0000045 magnetization
augmentation part 133.8374181 magnetization
Broyden mixing:
rms(total) = 0.96559E+01 rms(broyden)= 0.96542E+01
rms(prec ) = 0.10753E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -301384.21078370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4111.91351190
PAW double counting = 60218.83923355 -59983.58560541
entropy T*S EENTRO = -0.05285008
eigenvalues EBANDS = -20802.96214557
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2242.17706168 eV
energy without entropy = -2242.12421159 energy(sigma->0) = -2242.15944498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1652
total energy-change (2. order) :-0.5723582E+03 (-0.1230675E+03)
number of electron 1168.0000064 magnetization
augmentation part 181.1063812 magnetization
Broyden mixing:
rms(total) = 0.20776E+02 rms(broyden)= 0.20772E+02
rms(prec ) = 0.25150E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0400
0.0400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -302024.92726457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4140.83555786
PAW double counting = 80795.04727924 -80678.01589888
entropy T*S EENTRO = 0.00892710
eigenvalues EBANDS = -20645.36547744
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2814.53529906 eV
energy without entropy = -2814.54422616 energy(sigma->0) = -2814.53827476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1719
total energy-change (2. order) : 0.5877196E+03 (-0.2229467E+02)
number of electron 1168.0000079 magnetization
augmentation part 172.1703186 magnetization
Broyden mixing:
rms(total) = 0.11593E+02 rms(broyden)= 0.11593E+02
rms(prec ) = 0.14111E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4582
0.4582 0.4582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -302520.08564502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4152.76468323
PAW double counting = 85453.13640845 -85314.22937466
entropy T*S EENTRO = 0.05127586
eigenvalues EBANDS = -19596.33459792
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2226.81567242 eV
energy without entropy = -2226.86694828 energy(sigma->0) = -2226.83276438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1591
total energy-change (2. order) : 0.9470454E+02 (-0.3023584E+02)
number of electron 1168.0000016 magnetization
augmentation part 133.2598369 magnetization
Broyden mixing:
rms(total) = 0.69393E+01 rms(broyden)= 0.69351E+01
rms(prec ) = 0.82901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6988
1.4714 0.3125 0.3125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -303661.82797061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4193.91129081
PAW double counting = 96162.33319862 -95945.70060409
entropy T*S EENTRO = -0.18539716
eigenvalues EBANDS = -18478.52322805
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2132.11113285 eV
energy without entropy = -2131.92573569 energy(sigma->0) = -2132.04933380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1639
total energy-change (2. order) :-0.2060017E+02 (-0.1859146E+02)
number of electron 1168.0000069 magnetization
augmentation part 137.5442400 magnetization
Broyden mixing:
rms(total) = 0.69396E+01 rms(broyden)= 0.69390E+01
rms(prec ) = 0.83775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7314
2.0484 0.3239 0.3239 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304487.44149124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4215.42245395
PAW double counting = 112020.28135309 -111819.30542257
entropy T*S EENTRO = 0.22698802
eigenvalues EBANDS = -17679.77676452
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2152.71130564 eV
energy without entropy = -2152.93829366 energy(sigma->0) = -2152.78696831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) : 0.7170387E+02 (-0.7958020E+01)
number of electron 1168.0000032 magnetization
augmentation part 135.9751858 magnetization
Broyden mixing:
rms(total) = 0.41174E+01 rms(broyden)= 0.41168E+01
rms(prec ) = 0.49320E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6700
2.1462 0.3540 0.3540 0.2822 0.2137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304841.42218848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4228.06401615
PAW double counting = 124229.51389110 -124045.58430371
entropy T*S EENTRO = 0.00393172
eigenvalues EBANDS = -17249.46436333
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.00743892 eV
energy without entropy = -2081.01137063 energy(sigma->0) = -2081.00874949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) : 0.1207396E+02 (-0.4103772E+01)
number of electron 1168.0000041 magnetization
augmentation part 137.1126329 magnetization
Broyden mixing:
rms(total) = 0.32799E+01 rms(broyden)= 0.32794E+01
rms(prec ) = 0.39094E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6317
2.1632 0.4317 0.4317 0.2903 0.2903 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304814.15904007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4227.33225888
PAW double counting = 127205.84939337 -127032.35067751
entropy T*S EENTRO = -0.18381933
eigenvalues EBANDS = -17253.30317494
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2068.93348197 eV
energy without entropy = -2068.74966264 energy(sigma->0) = -2068.87220886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.6821776E+01 (-0.1553420E+01)
number of electron 1168.0000037 magnetization
augmentation part 139.4241092 magnetization
Broyden mixing:
rms(total) = 0.24449E+01 rms(broyden)= 0.24445E+01
rms(prec ) = 0.28329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5993
2.1411 0.5350 0.5350 0.3017 0.3017 0.2201 0.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304716.95629528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4224.03048015
PAW double counting = 129131.89230476 -128970.87170277
entropy T*S EENTRO = -0.10237190
eigenvalues EBANDS = -17327.98569900
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.11170641 eV
energy without entropy = -2062.00933451 energy(sigma->0) = -2062.07758244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.1587518E+01 (-0.6996055E+00)
number of electron 1168.0000039 magnetization
augmentation part 140.0023678 magnetization
Broyden mixing:
rms(total) = 0.21973E+01 rms(broyden)= 0.21970E+01
rms(prec ) = 0.25120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6060
2.0664 0.7762 0.7762 0.3295 0.3295 0.2072 0.2072 0.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304672.86414766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.24544879
PAW double counting = 129472.75588322 -129317.13734968
entropy T*S EENTRO = -0.13363629
eigenvalues EBANDS = -17363.27196483
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2060.52418882 eV
energy without entropy = -2060.39055253 energy(sigma->0) = -2060.47964339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1588
total energy-change (2. order) : 0.9962772E+00 (-0.5679694E+00)
number of electron 1168.0000045 magnetization
augmentation part 140.9235885 magnetization
Broyden mixing:
rms(total) = 0.18727E+01 rms(broyden)= 0.18724E+01
rms(prec ) = 0.22040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6135
1.9972 0.9947 0.9947 0.3499 0.3499 0.2607 0.2607 0.1721 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304615.29445763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4219.44734495
PAW double counting = 129720.46917489 -129572.83896492
entropy T*S EENTRO = -0.06454257
eigenvalues EBANDS = -17409.12804394
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2059.52791159 eV
energy without entropy = -2059.46336901 energy(sigma->0) = -2059.50639740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) : 0.1360870E+01 (-0.6152757E+00)
number of electron 1168.0000047 magnetization
augmentation part 142.2280432 magnetization
Broyden mixing:
rms(total) = 0.16013E+01 rms(broyden)= 0.16010E+01
rms(prec ) = 0.18077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6442
1.7517 1.3474 1.3474 0.5581 0.3508 0.3508 0.2346 0.1954 0.1684 0.1373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304590.90589074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4217.67759411
PAW double counting = 130199.44324720 -130059.18995083
entropy T*S EENTRO = 0.01976367
eigenvalues EBANDS = -17423.09338286
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2058.16704182 eV
energy without entropy = -2058.18680549 energy(sigma->0) = -2058.17362971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1556
total energy-change (2. order) : 0.1344578E+01 (-0.5175287E+00)
number of electron 1168.0000042 magnetization
augmentation part 143.1834719 magnetization
Broyden mixing:
rms(total) = 0.12990E+01 rms(broyden)= 0.12988E+01
rms(prec ) = 0.14935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6543
1.7659 1.7659 1.2238 0.7344 0.3440 0.3440 0.3065 0.2230 0.1850 0.1656
0.1388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304586.76493818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4216.19573882
PAW double counting = 131439.55344453 -131309.31956268
entropy T*S EENTRO = 0.08205817
eigenvalues EBANDS = -17414.45078187
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2056.82246357 eV
energy without entropy = -2056.90452174 energy(sigma->0) = -2056.84981629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1556
total energy-change (2. order) : 0.1534812E+01 (-0.4513647E+00)
number of electron 1168.0000046 magnetization
augmentation part 144.6976225 magnetization
Broyden mixing:
rms(total) = 0.93896E+00 rms(broyden)= 0.93857E+00
rms(prec ) = 0.10288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6640
1.9661 1.9661 0.9632 0.9632 0.5085 0.3451 0.3451 0.2212 0.2212 0.1771
0.1548 0.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304593.53238410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4216.05149556
PAW double counting = 132555.66446287 -132431.72602160
entropy T*S EENTRO = -0.15097444
eigenvalues EBANDS = -17399.47580754
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2055.28765162 eV
energy without entropy = -2055.13667718 energy(sigma->0) = -2055.23732681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.3387768E+00 (-0.2363740E+00)
number of electron 1168.0000049 magnetization
augmentation part 145.1875690 magnetization
Broyden mixing:
rms(total) = 0.75662E+00 rms(broyden)= 0.75641E+00
rms(prec ) = 0.81351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6778
2.1079 2.1079 1.0814 1.0814 0.5769 0.3475 0.3475 0.2682 0.2380 0.1813
0.1813 0.1537 0.1382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304643.03676343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4216.94761079
PAW double counting = 133121.98831496 -132998.60871629
entropy T*S EENTRO = -0.05647104
eigenvalues EBANDS = -17350.06442745
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.94887483 eV
energy without entropy = -2054.89240379 energy(sigma->0) = -2054.93005115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1588
total energy-change (2. order) : 0.2181509E+00 (-0.8417318E-01)
number of electron 1168.0000045 magnetization
augmentation part 145.1800238 magnetization
Broyden mixing:
rms(total) = 0.57094E+00 rms(broyden)= 0.57083E+00
rms(prec ) = 0.61276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6904
2.2031 2.2031 1.1737 1.1737 0.5495 0.5495 0.3450 0.3450 0.2509 0.2284
0.1859 0.1732 0.1479 0.1373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304690.85055110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4217.97331385
PAW double counting = 133522.63063565 -133398.68889690
entropy T*S EENTRO = 0.01187505
eigenvalues EBANDS = -17303.68867812
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.73072393 eV
energy without entropy = -2054.74259898 energy(sigma->0) = -2054.73468228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1564
total energy-change (2. order) :-0.3179500E-01 (-0.6265589E-01)
number of electron 1168.0000047 magnetization
augmentation part 145.1372401 magnetization
Broyden mixing:
rms(total) = 0.56399E+00 rms(broyden)= 0.56389E+00
rms(prec ) = 0.62709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7215
2.3715 2.3715 1.3521 1.3521 0.6783 0.6783 0.3451 0.3451 0.2714 0.2348
0.1940 0.1816 0.1620 0.1380 0.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304738.29054307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4218.79715693
PAW double counting = 133770.55765392 -133645.86279819
entropy T*S EENTRO = -0.05862030
eigenvalues EBANDS = -17257.78694586
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.76251893 eV
energy without entropy = -2054.70389863 energy(sigma->0) = -2054.74297883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1796
total energy-change (2. order) : 0.7357538E-01 (-0.7867016E-01)
number of electron 1168.0000047 magnetization
augmentation part 145.2507130 magnetization
Broyden mixing:
rms(total) = 0.47511E+00 rms(broyden)= 0.47499E+00
rms(prec ) = 0.53914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
2.4436 2.4436 1.4394 1.4394 0.7105 0.7105 0.3451 0.3451 0.3218 0.2339
0.2339 0.1852 0.1768 0.1592 0.1390 0.1411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304800.65972566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4219.89456640
PAW double counting = 134073.70384971 -133947.77745739
entropy T*S EENTRO = -0.13059100
eigenvalues EBANDS = -17197.60116323
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.68894356 eV
energy without entropy = -2054.55835255 energy(sigma->0) = -2054.64541322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1588
total energy-change (2. order) : 0.1175663E+00 (-0.3437290E-01)
number of electron 1168.0000045 magnetization
augmentation part 145.2651581 magnetization
Broyden mixing:
rms(total) = 0.32087E+00 rms(broyden)= 0.32076E+00
rms(prec ) = 0.38350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7062
2.4728 2.4728 1.4777 1.4777 0.7358 0.7358 0.4319 0.3464 0.3464 0.2652
0.2410 0.2122 0.1860 0.1707 0.1546 0.1389 0.1389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304836.87815790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4220.53259749
PAW double counting = 134208.86777651 -134082.05290216
entropy T*S EENTRO = -0.18084552
eigenvalues EBANDS = -17162.74142331
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.57137725 eV
energy without entropy = -2054.39053174 energy(sigma->0) = -2054.51109542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.4744158E-01 (-0.1421998E-01)
number of electron 1168.0000047 magnetization
augmentation part 145.1733518 magnetization
Broyden mixing:
rms(total) = 0.27609E+00 rms(broyden)= 0.27603E+00
rms(prec ) = 0.33470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7179
2.5351 2.5351 1.5730 1.5730 0.8404 0.8404 0.6002 0.3463 0.3463 0.3035
0.2444 0.2302 0.1862 0.1804 0.1584 0.1538 0.1377 0.1377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304851.11152047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4220.71564794
PAW double counting = 134241.78859669 -134114.67014122
entropy T*S EENTRO = -0.16046759
eigenvalues EBANDS = -17148.96762867
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.52393567 eV
energy without entropy = -2054.36346809 energy(sigma->0) = -2054.47044648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) : 0.7828422E-01 (-0.8456867E-02)
number of electron 1168.0000045 magnetization
augmentation part 144.9265779 magnetization
Broyden mixing:
rms(total) = 0.21114E+00 rms(broyden)= 0.21111E+00
rms(prec ) = 0.24311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
2.5321 2.5321 1.6355 1.6355 0.8705 0.8705 0.5933 0.3461 0.3461 0.3366
0.2850 0.2266 0.2266 0.1893 0.1754 0.1619 0.1509 0.1375 0.1375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304878.30770963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4221.01990485
PAW double counting = 134214.56394330 -134086.60371256
entropy T*S EENTRO = -0.10884073
eigenvalues EBANDS = -17122.89081431
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.44565145 eV
energy without entropy = -2054.33681072 energy(sigma->0) = -2054.40937121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1580
total energy-change (2. order) : 0.1223279E-01 (-0.6856693E-02)
number of electron 1168.0000047 magnetization
augmentation part 144.9014943 magnetization
Broyden mixing:
rms(total) = 0.18500E+00 rms(broyden)= 0.18495E+00
rms(prec ) = 0.21836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7107
2.4840 2.4840 1.7476 1.7476 0.9459 0.9459 0.6429 0.6429 0.3456 0.3456
0.3064 0.2364 0.2364 0.1866 0.1866 0.1649 0.1546 0.1398 0.1398 0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304886.70263306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4221.11233101
PAW double counting = 134205.68657824 -134077.57003835
entropy T*S EENTRO = -0.10613831
eigenvalues EBANDS = -17114.73509582
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.43341866 eV
energy without entropy = -2054.32728035 energy(sigma->0) = -2054.39803922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1948
total energy-change (2. order) : 0.2481757E-01 (-0.2527008E-02)
number of electron 1168.0000046 magnetization
augmentation part 144.8154797 magnetization
Broyden mixing:
rms(total) = 0.14498E+00 rms(broyden)= 0.14497E+00
rms(prec ) = 0.16593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6990
2.4781 2.4781 1.8014 1.8014 0.9776 0.9776 0.6583 0.6583 0.3456 0.3456
0.3077 0.2599 0.2599 0.2226 0.1881 0.1821 0.1636 0.1572 0.1431 0.1370
0.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304902.34040827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4221.28337044
PAW double counting = 134126.43169885 -133997.80107567
entropy T*S EENTRO = -0.08309927
eigenvalues EBANDS = -17099.78066481
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.40860109 eV
energy without entropy = -2054.32550183 energy(sigma->0) = -2054.38090134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1588
total energy-change (2. order) : 0.5594280E-02 (-0.9772203E-03)
number of electron 1168.0000046 magnetization
augmentation part 144.7756466 magnetization
Broyden mixing:
rms(total) = 0.12537E+00 rms(broyden)= 0.12536E+00
rms(prec ) = 0.14560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
2.5141 2.5141 1.8770 1.8770 1.0507 1.0507 0.7122 0.7122 0.5731 0.3460
0.3460 0.3067 0.2480 0.2260 0.2109 0.1839 0.1839 0.1648 0.1541 0.1396
0.1396 0.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304912.52557592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4221.39809180
PAW double counting = 134083.41794449 -133954.50663626
entropy T*S EENTRO = -0.07344670
eigenvalues EBANDS = -17089.99496184
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.40300681 eV
energy without entropy = -2054.32956011 energy(sigma->0) = -2054.37852458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1924
total energy-change (2. order) : 0.3451955E-02 (-0.1054710E-02)
number of electron 1168.0000046 magnetization
augmentation part 144.7240973 magnetization
Broyden mixing:
rms(total) = 0.11228E+00 rms(broyden)= 0.11227E+00
rms(prec ) = 0.12964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7471
2.7316 2.7316 1.9755 1.9755 1.2566 1.2566 0.8105 0.8105 0.6327 0.3459
0.3459 0.3070 0.2640 0.2346 0.2346 0.1870 0.1870 0.1646 0.1646 0.1533
0.1408 0.1387 0.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304933.82754196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4221.65003798
PAW double counting = 134000.78183223 -133871.31064999
entropy T*S EENTRO = -0.07044531
eigenvalues EBANDS = -17069.50436544
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.39955486 eV
energy without entropy = -2054.32910955 energy(sigma->0) = -2054.37607309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) : 0.1857474E-02 (-0.1852725E-02)
number of electron 1168.0000046 magnetization
augmentation part 144.6343483 magnetization
Broyden mixing:
rms(total) = 0.57135E-01 rms(broyden)= 0.57115E-01
rms(prec ) = 0.72659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7467
2.8121 2.8121 2.0113 2.0113 1.3086 1.3086 0.8171 0.8171 0.6169 0.4446
0.3458 0.3458 0.3082 0.2402 0.2402 0.2246 0.1855 0.1855 0.1615 0.1615
0.1500 0.1394 0.1394 0.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304974.64476078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.11951065
PAW double counting = 133876.40240188 -133746.03914685
entropy T*S EENTRO = -0.06085046
eigenvalues EBANDS = -17030.05642945
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.39769738 eV
energy without entropy = -2054.33684692 energy(sigma->0) = -2054.37741389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1580
total energy-change (2. order) :-0.2492861E-02 (-0.1331367E-02)
number of electron 1168.0000046 magnetization
augmentation part 144.5903296 magnetization
Broyden mixing:
rms(total) = 0.45315E-01 rms(broyden)= 0.45304E-01
rms(prec ) = 0.57554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
2.8689 2.8689 2.1859 2.1859 1.3559 1.3559 0.8653 0.8653 0.6850 0.6850
0.3458 0.3458 0.3089 0.2457 0.2457 0.2307 0.1958 0.1853 0.1853 0.1629
0.1591 0.1508 0.1400 0.1392 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -304989.94109757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.29042640
PAW double counting = 133849.00336474 -133718.39075084
entropy T*S EENTRO = -0.04969896
eigenvalues EBANDS = -17015.19401165
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.40019024 eV
energy without entropy = -2054.35049129 energy(sigma->0) = -2054.38362392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1636
total energy-change (2. order) :-0.4281903E-02 (-0.4549339E-03)
number of electron 1168.0000045 magnetization
augmentation part 144.5602627 magnetization
Broyden mixing:
rms(total) = 0.34727E-01 rms(broyden)= 0.34719E-01
rms(prec ) = 0.44711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7534
2.9143 2.9143 2.2303 2.2303 1.3777 1.3777 0.8816 0.8816 0.6977 0.6977
0.3459 0.3459 0.3079 0.2549 0.2549 0.2274 0.2274 0.1866 0.1866 0.1668
0.1668 0.1558 0.1324 0.1392 0.1392 0.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305004.15853856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.41299652
PAW double counting = 133826.55785661 -133695.86764871
entropy T*S EENTRO = -0.03868089
eigenvalues EBANDS = -17001.19203475
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.40447215 eV
energy without entropy = -2054.36579125 energy(sigma->0) = -2054.39157851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1636
total energy-change (2. order) :-0.2535550E-02 (-0.4028776E-03)
number of electron 1168.0000046 magnetization
augmentation part 144.5412745 magnetization
Broyden mixing:
rms(total) = 0.23688E-01 rms(broyden)= 0.23684E-01
rms(prec ) = 0.32108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7798
3.2665 3.2665 2.1781 2.1781 1.4519 1.4519 0.9266 0.9266 0.7228 0.7228
0.5938 0.3459 0.3459 0.3101 0.2617 0.2366 0.2366 0.2120 0.1859 0.1859
0.1657 0.1657 0.1328 0.1395 0.1395 0.1555 0.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305011.16073502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.46401457
PAW double counting = 133801.90650909 -133671.13483841
entropy T*S EENTRO = -0.02996612
eigenvalues EBANDS = -16994.33356944
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.40700769 eV
energy without entropy = -2054.37704157 energy(sigma->0) = -2054.39701899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) :-0.8248007E-02 (-0.4489277E-03)
number of electron 1168.0000045 magnetization
augmentation part 144.5071759 magnetization
Broyden mixing:
rms(total) = 0.21284E-01 rms(broyden)= 0.21280E-01
rms(prec ) = 0.26440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8053
3.7628 3.7628 2.0228 2.0228 1.5339 1.5339 0.9273 0.9273 0.8490 0.8490
0.6627 0.3459 0.3459 0.3486 0.3079 0.2534 0.2363 0.2363 0.2049 0.1858
0.1858 0.1643 0.1643 0.1327 0.1395 0.1395 0.1551 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305026.78356710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.56231831
PAW double counting = 133726.64884271 -133595.67310845
entropy T*S EENTRO = -0.01422352
eigenvalues EBANDS = -16979.03709527
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41525570 eV
energy without entropy = -2054.40103218 energy(sigma->0) = -2054.41051453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1556
total energy-change (2. order) :-0.6273399E-02 (-0.1869389E-03)
number of electron 1168.0000045 magnetization
augmentation part 144.4888441 magnetization
Broyden mixing:
rms(total) = 0.24083E-01 rms(broyden)= 0.24080E-01
rms(prec ) = 0.28424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8222
4.9849 3.0813 1.9647 1.9647 1.6210 1.6210 1.1644 0.8685 0.8685 0.7266
0.7266 0.6133 0.3459 0.3459 0.3110 0.2974 0.2444 0.2444 0.2325 0.2035
0.1857 0.1857 0.1639 0.1639 0.1327 0.1395 0.1395 0.1485 0.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305038.91914834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.63915800
PAW double counting = 133679.92939632 -133548.82826191
entropy T*S EENTRO = -0.00514000
eigenvalues EBANDS = -16967.11911082
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.42152910 eV
energy without entropy = -2054.41638910 energy(sigma->0) = -2054.41981577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1588
total energy-change (2. order) :-0.1994315E-02 (-0.6645405E-04)
number of electron 1168.0000045 magnetization
augmentation part 144.4880492 magnetization
Broyden mixing:
rms(total) = 0.26679E-01 rms(broyden)= 0.26678E-01
rms(prec ) = 0.31132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8240
5.4417 2.8323 1.9752 1.9752 1.6912 1.6912 1.2886 0.8610 0.8610 0.7950
0.7950 0.6580 0.3459 0.3459 0.3264 0.3091 0.2464 0.2423 0.2342 0.2050
0.1904 0.1831 0.1831 0.1639 0.1639 0.1327 0.1395 0.1395 0.1547 0.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305043.99566586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.66566180
PAW double counting = 133679.31668371 -133548.21709105
entropy T*S EENTRO = -0.00228990
eigenvalues EBANDS = -16962.07239975
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.42352342 eV
energy without entropy = -2054.42123352 energy(sigma->0) = -2054.42276012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.3399917E-03 (-0.1251506E-04)
number of electron 1168.0000045 magnetization
augmentation part 144.4896881 magnetization
Broyden mixing:
rms(total) = 0.25299E-01 rms(broyden)= 0.25299E-01
rms(prec ) = 0.30099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8127
5.5671 2.7606 2.0045 2.0045 1.7122 1.7122 1.3074 0.8838 0.8838 0.7876
0.7876 0.6552 0.3459 0.3459 0.3519 0.3106 0.2540 0.2540 0.2331 0.2331
0.2068 0.1860 0.1860 0.1776 0.1638 0.1638 0.1327 0.1395 0.1395 0.1547
0.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305046.06387351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.66974366
PAW double counting = 133683.27319938 -133552.19535544
entropy T*S EENTRO = -0.00147454
eigenvalues EBANDS = -16959.98768058
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.42386341 eV
energy without entropy = -2054.42238887 energy(sigma->0) = -2054.42337189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1300
total energy-change (2. order) : 0.1260843E-03 (-0.5098067E-05)
number of electron 1168.0000045 magnetization
augmentation part 144.4918596 magnetization
Broyden mixing:
rms(total) = 0.24902E-01 rms(broyden)= 0.24902E-01
rms(prec ) = 0.29966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7937
5.5782 2.7606 2.0337 2.0337 1.7151 1.7151 1.2716 0.8923 0.8923 0.7824
0.7824 0.6541 0.3459 0.3459 0.3604 0.3109 0.2476 0.2476 0.2349 0.2349
0.2200 0.1923 0.1923 0.1830 0.1639 0.1639 0.1547 0.1394 0.1394 0.1482
0.1327 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305046.59629503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.66498239
PAW double counting = 133684.86146369 -133553.80072737
entropy T*S EENTRO = -0.00143952
eigenvalues EBANDS = -16959.43329911
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.42373732 eV
energy without entropy = -2054.42229780 energy(sigma->0) = -2054.42325748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1220
total energy-change (2. order) : 0.2455118E-03 (-0.1570822E-05)
number of electron 1168.0000045 magnetization
augmentation part 144.4940705 magnetization
Broyden mixing:
rms(total) = 0.24489E-01 rms(broyden)= 0.24489E-01
rms(prec ) = 0.29785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7966
5.5816 2.7888 2.0356 2.0356 1.7114 1.7114 1.2791 0.8879 0.8879 0.7599
0.7599 0.6543 0.5526 0.5526 0.3459 0.3459 0.3351 0.3097 0.2486 0.2486
0.2336 0.2336 0.2046 0.1856 0.1856 0.1327 0.1395 0.1395 0.1485 0.1547
0.1637 0.1637 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305046.58163721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.65780661
PAW double counting = 133686.09636591 -133555.05149481
entropy T*S EENTRO = -0.00170597
eigenvalues EBANDS = -16959.42440397
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.42349181 eV
energy without entropy = -2054.42178584 energy(sigma->0) = -2054.42292315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1364
total energy-change (2. order) : 0.7838434E-03 ( 0.7236528E-05)
number of electron 1168.0000045 magnetization
augmentation part 144.4968436 magnetization
Broyden mixing:
rms(total) = 0.24385E-01 rms(broyden)= 0.24385E-01
rms(prec ) = 0.30138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8164
5.5705 2.8582 2.0391 2.0391 1.6758 1.6758 1.2110 1.2110 1.2516 0.8718
0.8718 0.7660 0.7660 0.6632 0.3459 0.3459 0.3332 0.3098 0.2509 0.2509
0.2342 0.2342 0.2068 0.1961 0.1860 0.1860 0.1327 0.1395 0.1395 0.1486
0.1546 0.1635 0.1635 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305046.42891199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.64629028
PAW double counting = 133687.50862236 -133556.48358113
entropy T*S EENTRO = -0.00279434
eigenvalues EBANDS = -16959.54391078
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.42270797 eV
energy without entropy = -2054.41991363 energy(sigma->0) = -2054.42177652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1492
total energy-change (2. order) : 0.2126851E-02 (-0.2652121E-04)
number of electron 1168.0000045 magnetization
augmentation part 144.5005441 magnetization
Broyden mixing:
rms(total) = 0.23388E-01 rms(broyden)= 0.23387E-01
rms(prec ) = 0.29873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8247
5.5593 2.8958 2.0497 2.0497 1.6679 1.6679 1.6148 1.6148 1.2344 0.8615
0.8615 0.7829 0.7829 0.6650 0.3459 0.3459 0.3368 0.3112 0.2632 0.2632
0.2420 0.2420 0.2293 0.2011 0.1954 0.1848 0.1848 0.1327 0.1395 0.1395
0.1485 0.1546 0.1636 0.1636 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305045.75399954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.62334953
PAW double counting = 133689.72109880 -133558.72965311
entropy T*S EENTRO = -0.00803280
eigenvalues EBANDS = -16960.15492163
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.42058112 eV
energy without entropy = -2054.41254832 energy(sigma->0) = -2054.41790352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1564
total energy-change (2. order) : 0.2153716E-02 (-0.3888189E-04)
number of electron 1168.0000045 magnetization
augmentation part 144.4991735 magnetization
Broyden mixing:
rms(total) = 0.22871E-01 rms(broyden)= 0.22871E-01
rms(prec ) = 0.29133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8548
5.6650 2.9362 2.3650 2.3650 2.0031 2.0031 1.5829 1.5829 1.2700 0.8625
0.8625 0.7950 0.7950 0.6557 0.5151 0.3459 0.3459 0.3284 0.3086 0.2763
0.2451 0.2451 0.2328 0.2328 0.2042 0.1857 0.1857 0.1327 0.1395 0.1395
0.1485 0.1546 0.1720 0.1635 0.1635 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305045.02844811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.60299240
PAW double counting = 133690.87517586 -133559.91237583
entropy T*S EENTRO = -0.01548619
eigenvalues EBANDS = -16960.82186316
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41842740 eV
energy without entropy = -2054.40294121 energy(sigma->0) = -2054.41326534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.2300928E-02 (-0.1184153E-03)
number of electron 1168.0000045 magnetization
augmentation part 144.4902992 magnetization
Broyden mixing:
rms(total) = 0.21206E-01 rms(broyden)= 0.21206E-01
rms(prec ) = 0.26039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8612
5.3199 3.1308 2.5667 2.5667 1.8715 1.8715 1.5859 1.5859 1.5645 0.8990
0.8990 0.7121 0.7121 0.7217 0.7217 0.6421 0.3459 0.3459 0.3306 0.3092
0.2579 0.2521 0.2366 0.2366 0.2234 0.2037 0.1857 0.1857 0.1327 0.1395
0.1395 0.1485 0.1546 0.1636 0.1636 0.1669 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305044.35061579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.58424132
PAW double counting = 133689.62791620 -133558.68949503
entropy T*S EENTRO = -0.02763334
eigenvalues EBANDS = -16961.44211747
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41612647 eV
energy without entropy = -2054.38849313 energy(sigma->0) = -2054.40691536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1564
total energy-change (2. order) : 0.1559296E-02 (-0.1582265E-03)
number of electron 1168.0000045 magnetization
augmentation part 144.4676909 magnetization
Broyden mixing:
rms(total) = 0.15957E-01 rms(broyden)= 0.15954E-01
rms(prec ) = 0.17496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8744
4.9859 3.4499 2.7055 2.7055 2.1281 1.8693 1.8693 1.4892 1.4892 0.9919
0.9919 0.8456 0.8456 0.7209 0.7209 0.6359 0.3459 0.3459 0.3312 0.3092
0.2887 0.2616 0.2444 0.2380 0.2380 0.2237 0.2037 0.1857 0.1857 0.1327
0.1395 0.1395 0.1485 0.1546 0.1636 0.1636 0.1708 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305042.16204543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.54451512
PAW double counting = 133697.05830321 -133566.22006324
entropy T*S EENTRO = -0.04909357
eigenvalues EBANDS = -16963.46776090
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41456718 eV
energy without entropy = -2054.36547361 energy(sigma->0) = -2054.39820265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1492
total energy-change (2. order) :-0.7411982E-03 (-0.6846581E-04)
number of electron 1168.0000045 magnetization
augmentation part 144.4566643 magnetization
Broyden mixing:
rms(total) = 0.11635E-01 rms(broyden)= 0.11632E-01
rms(prec ) = 0.13107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9111
4.6340 4.1495 2.7559 2.7559 2.2872 2.2872 1.6803 1.6803 1.5215 1.2287
0.9701 0.9701 0.8436 0.8436 0.7826 0.7826 0.6462 0.3459 0.3459 0.3308
0.3092 0.2620 0.2510 0.2375 0.2375 0.2293 0.2089 0.2033 0.1857 0.1857
0.1327 0.1395 0.1395 0.1485 0.1546 0.1636 0.1636 0.1706 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305041.81301226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.52923173
PAW double counting = 133703.53226151 -133572.77480384
entropy T*S EENTRO = -0.05941759
eigenvalues EBANDS = -16963.71114556
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41530837 eV
energy without entropy = -2054.35589079 energy(sigma->0) = -2054.39550251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1316
total energy-change (2. order) :-0.1434740E-02 (-0.3483262E-04)
number of electron 1168.0000045 magnetization
augmentation part 144.4657734 magnetization
Broyden mixing:
rms(total) = 0.78342E-02 rms(broyden)= 0.78326E-02
rms(prec ) = 0.92536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9208
4.5762 4.5762 2.8407 2.8407 2.4670 2.4670 1.7046 1.7046 1.4372 1.4372
0.9876 0.9876 0.8402 0.8402 0.7521 0.7521 0.6478 0.3459 0.3459 0.3306
0.3091 0.2656 0.2565 0.2565 0.2365 0.2365 0.2243 0.2127 0.2034 0.1857
0.1857 0.1327 0.1395 0.1395 0.1485 0.1546 0.1636 0.1636 0.1663 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305043.29703031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.51111969
PAW double counting = 133716.14600270 -133585.51527017
entropy T*S EENTRO = -0.06151017
eigenvalues EBANDS = -16962.08163248
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41674311 eV
energy without entropy = -2054.35523294 energy(sigma->0) = -2054.39623972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) :-0.2781074E-03 (-0.3404880E-04)
number of electron 1168.0000045 magnetization
augmentation part 144.4725142 magnetization
Broyden mixing:
rms(total) = 0.44234E-02 rms(broyden)= 0.44217E-02
rms(prec ) = 0.53677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9548
5.0775 5.0775 3.0135 3.0135 2.5232 2.5232 1.7020 1.7020 1.3984 1.3984
1.0856 1.0856 0.8412 0.8412 0.8057 0.8057 0.6995 0.6247 0.3459 0.3459
0.3309 0.3093 0.2626 0.2523 0.2380 0.2380 0.2305 0.2195 0.2042 0.2001
0.1857 0.1857 0.1327 0.1395 0.1395 0.1485 0.1546 0.1636 0.1636 0.1707
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305044.31000941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.51459059
PAW double counting = 133719.68453093 -133589.07695171
entropy T*S EENTRO = -0.05944595
eigenvalues EBANDS = -16961.05131331
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41702122 eV
energy without entropy = -2054.35757527 energy(sigma->0) = -2054.39720590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1364
total energy-change (2. order) :-0.5167738E-03 (-0.3051014E-04)
number of electron 1168.0000045 magnetization
augmentation part 144.4910437 magnetization
Broyden mixing:
rms(total) = 0.34404E-02 rms(broyden)= 0.34345E-02
rms(prec ) = 0.51292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9623
5.3466 5.3466 2.9460 2.9460 2.5208 2.5208 1.6980 1.6980 1.4565 1.4565
1.0941 1.0941 0.8782 0.8782 0.7904 0.7904 0.6941 0.6941 0.6381 0.3459
0.3459 0.3308 0.3093 0.2622 0.2525 0.2380 0.2380 0.2316 0.2200 0.2041
0.1996 0.1857 0.1857 0.1327 0.1395 0.1395 0.1485 0.1546 0.1636 0.1636
0.1707 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305045.66839003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.52350055
PAW double counting = 133727.95864675 -133597.36681494
entropy T*S EENTRO = -0.05036262
eigenvalues EBANDS = -16959.69569533
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41753800 eV
energy without entropy = -2054.36717537 energy(sigma->0) = -2054.40075045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1156
total energy-change (2. order) :-0.1621246E-03 (-0.8588702E-05)
number of electron 1168.0000045 magnetization
augmentation part 144.4848501 magnetization
Broyden mixing:
rms(total) = 0.26084E-02 rms(broyden)= 0.26076E-02
rms(prec ) = 0.31140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9907
5.8291 5.8291 2.7666 2.7666 2.8908 1.9954 1.8960 1.8960 1.7234 1.7234
1.2505 1.2505 0.9219 0.9219 0.8322 0.8322 0.7380 0.7380 0.6361 0.3459
0.3459 0.3308 0.3093 0.2623 0.2523 0.2369 0.2369 0.2360 0.2304 0.2205
0.1327 0.1395 0.1395 0.2039 0.1989 0.1857 0.1857 0.1485 0.1546 0.1636
0.1636 0.1707 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305045.83320577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.52208466
PAW double counting = 133728.43800617 -133597.85537115
entropy T*S EENTRO = -0.05456552
eigenvalues EBANDS = -16959.51622613
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41770012 eV
energy without entropy = -2054.36313460 energy(sigma->0) = -2054.39951161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1252
total energy-change (2. order) :-0.3768251E-03 (-0.1125829E-04)
number of electron 1168.0000045 magnetization
augmentation part 144.4764848 magnetization
Broyden mixing:
rms(total) = 0.20350E-02 rms(broyden)= 0.20321E-02
rms(prec ) = 0.31203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0109
6.5234 5.7053 3.1220 2.7820 2.7820 2.2860 2.0124 2.0124 1.6708 1.6708
1.2162 1.2162 0.8955 0.8955 0.8448 0.8448 0.7616 0.7616 0.7050 0.6151
0.3459 0.3459 0.3308 0.3093 0.2624 0.2523 0.2379 0.2379 0.2350 0.2273
0.2188 0.1327 0.1395 0.1395 0.2039 0.1991 0.1857 0.1857 0.1485 0.1546
0.1636 0.1636 0.1707 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305046.37128145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.52435708
PAW double counting = 133727.64464217 -133597.06497350
entropy T*S EENTRO = -0.05995254
eigenvalues EBANDS = -16958.97244634
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41807695 eV
energy without entropy = -2054.35812441 energy(sigma->0) = -2054.39809277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.2039235E-03 (-0.1801052E-05)
number of electron 1168.0000045 magnetization
augmentation part 144.4776894 magnetization
Broyden mixing:
rms(total) = 0.18420E-02 rms(broyden)= 0.18419E-02
rms(prec ) = 0.27138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8905
7.6665 2.6173 2.4731 2.4731 1.9483 1.9483 1.8570 1.2226 1.2226 1.2632
1.2632 0.6304 0.6304 0.9997 0.8076 0.8076 0.6442 0.6442 0.3299 0.3056
0.2733 0.2605 0.2529 0.2386 0.2374 0.2265 0.2158 0.2040 0.2018 0.1964
0.1323 0.1368 0.1407 0.1829 0.1482 0.1548 0.1634 0.1634 0.1660 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305046.77871996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.52576584
PAW double counting = 133729.85625551 -133599.27141672
entropy T*S EENTRO = -0.05936767
eigenvalues EBANDS = -16958.57237550
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41828087 eV
energy without entropy = -2054.35891320 energy(sigma->0) = -2054.39849165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) :-0.3451135E-04 (-0.2768271E-05)
number of electron 1168.0000045 magnetization
augmentation part 144.4823340 magnetization
Broyden mixing:
rms(total) = 0.60272E-03 rms(broyden)= 0.59998E-03
rms(prec ) = 0.75284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9052
7.7170 2.9151 2.6379 2.4115 1.8905 1.8905 1.9013 1.2837 1.2837 1.2588
1.1919 1.1919 0.7265 0.7265 0.8503 0.8503 0.7701 0.6366 0.5197 0.3307
0.3061 0.2603 0.2543 0.2392 0.2360 0.2360 0.2259 0.2174 0.1323 0.1368
0.1407 0.2042 0.1987 0.1942 0.1830 0.1482 0.1548 0.1635 0.1635 0.1660
0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305047.16467329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.53128953
PAW double counting = 133729.14204413 -133598.54540553
entropy T*S EENTRO = -0.05645136
eigenvalues EBANDS = -16958.20669649
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41831538 eV
energy without entropy = -2054.36186402 energy(sigma->0) = -2054.39949826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1966982E-03 (-0.1977482E-05)
number of electron 1168.0000045 magnetization
augmentation part 144.4838677 magnetization
Broyden mixing:
rms(total) = 0.68739E-03 rms(broyden)= 0.68665E-03
rms(prec ) = 0.98210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9242
7.6007 3.2721 2.6656 2.4428 1.9476 1.9476 1.9362 1.7069 1.3122 1.3122
1.0732 1.0732 1.0688 0.6887 0.6887 0.8667 0.8667 0.7861 0.6549 0.4371
0.3358 0.3051 0.2602 0.2545 0.2387 0.2371 0.2371 0.2251 0.2174 0.2043
0.1987 0.1941 0.1323 0.1368 0.1407 0.1828 0.1478 0.1549 0.1636 0.1636
0.1660 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305047.41138833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.53468357
PAW double counting = 133730.53883981 -133599.93529162
entropy T*S EENTRO = -0.05542529
eigenvalues EBANDS = -16957.97150786
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41851208 eV
energy without entropy = -2054.36308679 energy(sigma->0) = -2054.40003698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.1182644E-03 (-0.1590526E-05)
number of electron 1168.0000045 magnetization
augmentation part 144.4808884 magnetization
Broyden mixing:
rms(total) = 0.63901E-03 rms(broyden)= 0.63836E-03
rms(prec ) = 0.83829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9370
7.5981 3.8536 2.6565 2.4888 1.9270 1.9270 1.9126 1.9126 1.3140 1.3140
1.3394 1.0622 1.0622 0.6985 0.6985 0.8441 0.8441 0.7648 0.6564 0.6564
0.3116 0.3116 0.3079 0.2611 0.2611 0.2420 0.2391 0.2342 0.2290 0.2179
0.1323 0.1365 0.2042 0.1985 0.1407 0.1864 0.1847 0.1471 0.1549 0.1627
0.1627 0.1661 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305047.35271483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.53262462
PAW double counting = 133731.02374515 -133600.42030020
entropy T*S EENTRO = -0.05717718
eigenvalues EBANDS = -16958.02638555
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41863034 eV
energy without entropy = -2054.36145317 energy(sigma->0) = -2054.39957128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) :-0.6801085E-04 (-0.6532683E-06)
number of electron 1168.0000045 magnetization
augmentation part 144.4825210 magnetization
Broyden mixing:
rms(total) = 0.25420E-03 rms(broyden)= 0.25372E-03
rms(prec ) = 0.31541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9606
7.5252 4.2488 2.0313 2.0313 2.6568 2.3764 2.3764 1.8384 1.3928 1.2672
1.2672 1.1917 1.1917 0.6847 0.6847 0.8871 0.8871 0.8246 0.8246 0.6705
0.6705 0.3068 0.3068 0.3045 0.2620 0.2620 0.2392 0.2392 0.2323 0.2244
0.2180 0.1323 0.1367 0.2043 0.1985 0.1407 0.1463 0.1850 0.1850 0.1548
0.1627 0.1627 0.1661 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305047.38646850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.53306604
PAW double counting = 133731.26510205 -133600.65982396
entropy T*S EENTRO = -0.05632369
eigenvalues EBANDS = -16957.99582793
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41869835 eV
energy without entropy = -2054.36237466 energy(sigma->0) = -2054.39992379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.5594807E-04 (-0.5363038E-06)
number of electron 1168.0000045 magnetization
augmentation part 144.4836020 magnetization
Broyden mixing:
rms(total) = 0.42412E-03 rms(broyden)= 0.42388E-03
rms(prec ) = 0.65133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0040
7.4478 4.8577 2.6413 2.6026 2.2113 1.9098 1.9098 1.7520 1.7520 0.6990
0.6990 1.3066 1.3066 1.1529 0.9500 0.9500 0.6738 0.6738 0.3272 0.3195
0.3195 0.1311 0.2637 0.1417 0.1446 0.2129 0.2129 0.1559 0.1612 0.1637
0.1674 0.1721 0.2457 0.2409 0.1939 0.2065 0.2086 0.2314 0.2221 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305047.44359340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.53327950
PAW double counting = 133731.45239746 -133600.84540392
entropy T*S EENTRO = -0.05571189
eigenvalues EBANDS = -16957.94129970
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41875430 eV
energy without entropy = -2054.36304241 energy(sigma->0) = -2054.40018367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) :-0.2735942E-04 (-0.2385369E-06)
number of electron 1168.0000045 magnetization
augmentation part 144.4827121 magnetization
Broyden mixing:
rms(total) = 0.17379E-03 rms(broyden)= 0.17360E-03
rms(prec ) = 0.24608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0232
7.5095 5.5158 2.8049 2.6229 2.2759 1.8525 1.8525 1.9133 1.8015 1.3232
1.3232 0.6580 0.6580 1.1618 0.9816 0.9816 0.7509 0.7509 0.5729 0.3269
0.3163 0.3163 0.1310 0.2637 0.1414 0.1434 0.2012 0.2012 0.2421 0.2447
0.2319 0.2286 0.2214 0.2120 0.2064 0.1921 0.1721 0.1572 0.1659 0.1619
0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305047.37962320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.53212709
PAW double counting = 133731.11876720 -133600.51256322
entropy T*S EENTRO = -0.05624732
eigenvalues EBANDS = -16958.00281984
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41878166 eV
energy without entropy = -2054.36253434 energy(sigma->0) = -2054.40003256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) :-0.1207205E-04 (-0.1195435E-06)
number of electron 1168.0000045 magnetization
augmentation part 144.4824480 magnetization
Broyden mixing:
rms(total) = 0.13965E-03 rms(broyden)= 0.13954E-03
rms(prec ) = 0.16888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0388
7.4709 6.1117 2.7976 2.6046 1.9629 1.9629 2.2070 2.2070 1.7408 0.7022
0.7022 1.3061 1.3061 1.0776 1.0776 1.1702 0.8604 0.7628 0.7628 0.3271
0.3164 0.3164 0.1274 0.1392 0.1418 0.2638 0.1554 0.1554 0.1601 0.1649
0.1680 0.1839 0.1957 0.1957 0.2302 0.2302 0.2448 0.2395 0.2055 0.2312
0.2243 0.2179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305047.35715297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.53172143
PAW double counting = 133731.09662008 -133600.49069648
entropy T*S EENTRO = -0.05642299
eigenvalues EBANDS = -16958.02444043
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41879373 eV
energy without entropy = -2054.36237074 energy(sigma->0) = -2054.39998607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 892
total energy-change (2. order) :-0.7624709E-05 (-0.1007373E-06)
number of electron 1168.0000045 magnetization
augmentation part 144.4824480 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 239279.12640718
-Hartree energ DENC = -305047.31471662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4222.53128331
PAW double counting = 133731.07576956 -133600.47034869
entropy T*S EENTRO = -0.05672591
eigenvalues EBANDS = -16958.06564065
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.41880136 eV
energy without entropy = -2054.36207545 energy(sigma->0) = -2054.39989272
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.1008
(the norm of the test charge is 1.0000)
1 -57.7764 2 -57.7702 3 -57.7726 4 -57.7739 5 -57.7675
6 -57.7743 7 -57.7695 8 -57.7752 9 -57.7696 10 -57.7701
11 -57.7732 12 -57.7668 13 -57.7711 14 -57.7751 15 -57.7642
16 -57.7791 17 -57.7777 18 -57.7684 19 -57.7797 20 -57.7626
21 -57.7716 22 -57.7769 23 -57.8376 24 -57.7795 25 -57.7752
26 -57.7676 27 -57.7793 28 -57.7732 29 -57.7789 30 -57.7801
31 -57.7575 32 -57.7812 33 -57.7814 34 -57.7719 35 -57.7807
36 -57.7672 37 -57.7817 38 -57.7798 39 -57.8462 40 -57.7814
41 -57.7793 42 -57.7777 43 -57.7814 44 -57.7781 45 -57.7865
46 -57.7808 47 -57.7680 48 -57.7826 49 -57.7806 50 -57.7826
51 -57.7819 52 -57.7692 53 -57.7796 54 -57.7756 55 -57.7727
56 -57.7833 57 -57.7792 58 -57.7719 59 -57.7865 60 -57.7791
61 -57.7707 62 -57.7839 63 -57.7796 64 -57.7889 65 -57.7986
66 -57.7681 67 -57.8021 68 -57.7800 69 -57.7699 70 -57.7974
71 -57.7782 72 -57.8116 73 -57.7670 74 -57.7738 75 -57.8035
76 -57.7800 77 -57.7733 78 -57.7884 79 -57.7810 80 -57.8095
81 -57.8117 82 -57.7770 83 -57.8605 84 -57.7807 85 -57.7784
86 -57.7722 87 -57.7804 88 -57.8018 89 -57.7695 90 -57.7790
91 -57.7901 92 -57.7820 93 -57.7785 94 -57.7575 95 -57.7821
96 -57.7927 97 -57.7741 98 -57.7814 99 -57.8458 100 -57.7831
101 -57.7814 102 -57.7402 103 -57.7827 104 -57.7508 105 -57.7716
106 -57.7762 107 -57.7768 108 -57.7767 109 -57.7901 110 -57.7753
111 -57.7724 112 -57.7754 113 -57.7777 114 -57.7859 115 -57.7764
116 -57.7806 117 -57.7897 118 -57.7706 119 -57.8205 120 -57.7774
121 -57.7686 122 -57.8005 123 -57.7754 124 -57.8071 125 -57.8262
126 -57.7767 127 -57.7775 128 -57.7787 129 -57.7773 130 -57.8118
131 -57.7792 132 -57.8514 133 -57.8190 134 -57.7783 135 -57.8244
136 -57.7806 137 -57.7773 138 -57.8523 139 -57.7803 140 -57.8407
141 -57.8216 142 -57.7801 143 -57.7829 144 -57.7823 145 -57.7788
146 -57.8306 147 -57.7828 148 -57.8399 149 -57.8244 150 -57.7818
151 -57.7897 152 -57.7836 153 -57.7817 154 -57.8076 155 -57.7823
156 -57.8161 157 -57.7664 158 -57.7781 159 -57.7750 160 -57.7665
161 -57.7741 162 -57.7804 163 -57.7698 164 -57.7712 165 -57.7779
166 -57.7697 167 -57.7711 168 -57.7741 169 -57.7675 170 -57.7801
171 -57.7761 172 -57.7759 173 -57.7778 174 -57.7716 175 -57.7756
176 -57.7811 177 -57.8146 178 -57.7805 179 -57.7598 180 -57.7787
181 -57.7801 182 -57.7939 183 -57.7784 184 -57.7662 185 -57.7876
186 -57.7818 187 -57.7935 188 -57.7807 189 -57.7804 190 -57.8227
191 -57.7800 192 -57.7738 193 -57.8550 194 -57.7803 195 -57.7648
196 -57.7816 197 -57.7802 198 -57.8457 199 -57.7822 200 -57.7827
201 -57.7793 202 -57.7807 203 -57.8157 204 -57.7824 205 -57.7807
206 -57.8289 207 -57.7818 208 -57.8118 209 -82.2397 210 -81.7871
211 -82.0345 212 -82.6338 213 -81.4605 214 -82.1041 215 -81.8058
216 -81.8277 217 -81.9733 218 -82.0470 219 -82.3154 220 -82.0427
221 -82.2621 222 -82.0139 223 -82.0869 224 -82.0233 225 -82.0424
226 -81.8932 227 -83.0052 228 -81.7618 229 -82.9501 230 -81.6688
231 -81.5939 232 -81.5021
E-fermi : -2.1457 XC(G=0): -2.8461 alpha+bet : -2.4394
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -48.6713 2.00000
2 -48.4769 2.00000
3 -47.3487 2.00000
4 -47.2456 2.00000
5 -46.6961 2.00000
6 -46.5180 2.00000
7 -46.3666 2.00000
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22 -45.3193 2.00000
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24 -45.2272 2.00000
25 -45.2090 2.00000
26 -45.1781 2.00000
27 -45.1243 2.00000
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93 -20.5358 2.00000
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98 -20.2946 2.00000
99 -20.2498 2.00000
100 -20.1822 2.00000
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102 -20.0111 2.00000
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104 -19.9749 2.00000
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107 -19.8194 2.00000
108 -19.8101 2.00000
109 -19.7882 2.00000
110 -19.4713 2.00000
111 -19.4663 2.00000
112 -19.4520 2.00000
113 -19.4284 2.00000
114 -19.2486 2.00000
115 -19.2408 2.00000
116 -18.9049 2.00000
117 -18.8893 2.00000
118 -18.8808 2.00000
119 -18.8737 2.00000
120 -18.7500 2.00000
121 -18.7407 2.00000
122 -18.7272 2.00000
123 -18.7091 2.00000
124 -18.6248 2.00000
125 -18.6241 2.00000
126 -18.5311 2.00000
127 -18.5284 2.00000
128 -18.4676 2.00000
129 -18.4641 2.00000
130 -18.2062 2.00000
131 -18.2011 2.00000
132 -18.1774 2.00000
133 -18.1626 2.00000
134 -18.1442 2.00000
135 -18.1401 2.00000
136 -17.8536 2.00000
137 -17.8448 2.00000
138 -17.8331 2.00000
139 -17.8272 2.00000
140 -17.8039 2.00000
141 -17.7969 2.00000
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143 -17.7821 2.00000
144 -17.6983 2.00000
145 -17.6889 2.00000
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148 -17.0187 2.00000
149 -17.0182 2.00000
150 -17.0013 2.00000
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152 -16.9108 2.00000
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154 -16.8717 2.00000
155 -16.8657 2.00000
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159 -16.6346 2.00000
160 -16.6267 2.00000
161 -16.6186 2.00000
162 -16.6025 2.00000
163 -16.5148 2.00000
164 -16.4481 2.00000
165 -16.2797 2.00000
166 -16.2698 2.00000
167 -16.2647 2.00000
168 -16.2600 2.00000
169 -16.2085 2.00000
170 -16.1673 2.00000
171 -15.7299 2.00000
172 -15.7182 2.00000
173 -15.6390 2.00000
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175 -15.5852 2.00000
176 -15.5022 2.00000
177 -15.4467 2.00000
178 -15.2286 2.00000
179 -15.2092 2.00000
180 -15.2006 2.00000
181 -15.1967 2.00000
182 -15.1729 2.00000
183 -15.1295 2.00000
184 -15.0822 2.00000
185 -15.0700 2.00000
186 -14.8756 2.00000
187 -14.8569 2.00000
188 -14.8475 2.00000
189 -14.8458 2.00000
190 -14.8363 2.00000
191 -14.8352 2.00000
192 -14.7897 2.00000
193 -14.7824 2.00000
194 -14.7655 2.00000
195 -14.7573 2.00000
196 -14.7476 2.00000
197 -14.7465 2.00000
198 -14.2639 2.00000
199 -14.2529 2.00000
200 -13.9251 2.00000
201 -13.9144 2.00000
202 -13.9064 2.00000
203 -13.8786 2.00000
204 -13.6695 2.00000
205 -13.6568 2.00000
206 -13.6507 2.00000
207 -13.6464 2.00000
208 -13.6087 2.00000
209 -13.6068 2.00000
210 -13.5938 2.00000
211 -13.5910 2.00000
212 -13.2808 2.00000
213 -13.2767 2.00000
214 -13.0313 2.00000
215 -13.0300 2.00000
216 -12.9713 2.00000
217 -12.9685 2.00000
218 -12.9240 2.00000
219 -12.9175 2.00000
220 -12.8048 2.00000
221 -12.8029 2.00000
222 -12.7855 2.00000
223 -12.7849 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-----------------------------------------------------------------------------------------------
0.701E+00 0.194E+01 -.469E+01 0.227E-12 -.150E-10 0.682E-12 -.682E+00 -.214E+01 0.473E+01 0.710E-03 0.157E+00 -.419E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.81305 9.22366 5.77268 0.045886 -0.019800 -0.002685
1.70791 9.39967 15.94346 0.079944 0.016175 0.002607
0.28949 9.39315 15.95391 -0.085395 0.006178 -0.013373
2.39231 9.22259 5.77778 -0.040609 0.013730 0.012693
0.26585 10.45363 5.92871 -0.072937 0.040507 0.021760
2.41337 8.17271 15.80974 -0.032416 0.005195 -0.009437
3.83012 10.64118 15.77379 0.028986 -0.067298 -0.020697
1.68952 7.99670 5.94058 0.059833 -0.034153 0.007481
3.83326 8.18195 15.79785 0.039212 0.007641 0.001314
1.68363 10.45092 5.91580 0.070721 0.004073 -0.006936
0.26989 7.99778 5.94697 -0.059160 0.007185 0.002940
2.41164 10.62850 15.77809 -0.028904 -0.000639 0.002343
3.80515 11.61727 6.31294 0.074072 -0.048392 -0.007943
1.70681 7.00440 15.40400 0.041031 -0.027054 -0.014884
0.28758 11.76921 15.34157 -0.020218 0.046356 -0.020834
2.39823 6.84104 6.38152 -0.065234 0.030980 -0.013008
0.28621 6.99927 15.41067 -0.037108 -0.031683 -0.027305
2.38685 11.61602 6.32581 -0.060885 0.006637 0.026185
3.81806 6.84332 6.38174 0.065724 0.001831 -0.000810
1.70571 11.77975 15.33850 -0.007077 -0.017578 0.006829
0.26596 12.66321 7.00977 -0.035832 0.015452 0.005334
2.41063 5.96824 14.72660 -0.070924 0.010555 0.000560
3.81788 12.85590 14.70772 0.332489 0.887915 -0.150507
1.69453 5.82330 7.08519 0.056663 -0.008042 0.013899
3.82947 5.97283 14.72141 0.069232 0.019773 0.012073
1.68376 12.65239 7.00567 0.045259 -0.034423 -0.041169
0.27448 5.82191 7.08611 -0.050533 0.018721 -0.001387
2.40552 12.81809 14.66312 -0.317788 0.139744 -0.179938
3.80384 13.49743 7.88298 0.271145 0.364933 0.123727
1.70281 5.11938 13.82742 0.045862 0.020936 0.014232
0.28496 13.60753 13.70922 -0.082715 -0.058056 0.074780
2.40190 5.00583 8.01334 -0.066823 0.008340 -0.001654
0.28237 5.11824 13.82945 -0.044789 0.010200 -0.005429
2.39165 13.50227 7.89477 -0.200339 0.115999 0.156956
3.82104 5.00765 8.01336 0.061236 -0.018447 0.031480
1.69864 13.63738 13.72386 0.130484 -0.141570 0.247058
0.27666 14.15967 8.96373 -0.196265 -0.093139 -0.116038
2.40645 4.51341 12.74908 -0.053468 -0.011528 -0.036278
3.82459 14.33063 12.67730 0.159749 -1.163579 0.564737
1.69737 4.43831 9.11355 0.060066 0.006587 -0.002317
3.82568 4.51290 12.74772 0.061459 -0.005988 -0.008157
1.68956 14.13226 8.96836 0.320376 0.073833 0.119441
0.27820 4.43720 9.11426 -0.063913 0.019009 -0.026451
2.39650 14.22842 12.63481 0.468736 0.384462 -0.033897
3.82042 14.44505 10.17413 0.218393 -0.154825 0.063463
1.69941 4.18542 11.55545 0.069737 0.007512 0.024076
0.27970 14.47723 11.40549 -0.205053 -0.028673 0.087559
2.40366 4.15927 10.31858 -0.046596 0.010621 -0.004026
0.28057 4.18584 11.55631 -0.075612 0.007823 0.007571
2.39389 14.47500 10.16556 0.327607 -0.196343 0.381510
3.82339 4.15881 10.31786 0.050251 0.003140 0.021329
1.69232 14.48560 11.41965 0.382003 -0.047933 -0.439289
8.06778 9.23328 5.78535 0.027989 -0.015073 -0.001535
5.95605 9.42002 15.92345 0.059580 0.038945 -0.006525
4.53771 9.41437 15.92401 -0.070829 0.025957 -0.010337
6.64641 9.22943 5.77660 -0.030418 0.042608 0.008411
4.51638 10.45437 5.89563 -0.062183 0.037270 0.016130
6.65934 8.19048 15.78781 -0.019270 0.006475 -0.007890
8.08180 10.65363 15.80209 -0.062604 -0.148019 0.065725
5.94261 8.00334 5.94088 0.056958 -0.063240 0.013723
8.07895 8.18900 15.79085 0.014123 0.030115 0.001180
5.93718 10.45945 5.89281 0.057276 -0.017112 -0.007582
4.52211 7.99907 5.93688 -0.057519 0.003676 0.003365
6.65878 10.65509 15.79372 0.033537 -0.080939 0.046439
8.06391 11.64105 6.29346 -0.098441 -0.161453 -0.114108
5.95517 7.02202 15.38105 0.044580 -0.022398 -0.012152
4.52717 11.81421 15.36736 0.130036 0.027923 0.057100
6.64968 6.84846 6.38816 -0.070369 0.043187 -0.014873
4.53670 7.01696 15.38641 -0.054299 -0.033529 -0.017880
6.63957 11.63366 6.28823 0.044569 0.001179 -0.030455
8.06885 6.85037 6.39188 0.071243 0.007456 0.000368
5.95250 11.82616 15.39638 -0.137188 0.057219 0.072958
4.50765 12.65524 6.97930 0.030861 0.002200 -0.046224
6.65899 5.97926 14.71425 -0.084065 0.007841 -0.005464
8.08226 12.89183 14.78591 0.206770 0.365457 -0.614350
5.94532 5.82916 7.08863 0.049078 -0.006793 0.012277
8.07670 5.97909 14.71431 0.076918 0.034149 0.018388
5.92786 12.67149 6.95052 -0.009154 0.090637 0.008701
4.52526 5.82695 7.08666 -0.048989 0.023700 -0.006039
6.66091 12.88819 14.77651 -0.021301 0.695728 -0.308900
8.05452 13.57636 7.80779 -0.027587 0.039065 0.605199
5.95235 5.12443 13.82071 0.047682 0.015961 0.013171
4.51144 13.81729 13.88112 0.974701 -0.534151 -1.454895
6.65164 5.00844 8.01490 -0.062719 0.004663 0.003791
4.53275 5.12268 13.82271 -0.043482 0.011096 -0.003177
6.63289 13.53788 7.82699 0.141114 0.239108 0.568117
8.07063 5.00779 8.01547 0.059467 -0.017262 0.028432
5.97384 13.79586 13.87264 -1.392704 -1.403117 -0.189643
4.51210 14.12931 8.94830 0.326020 -0.205548 0.822720
6.65626 4.51249 12.74654 -0.044414 -0.010718 -0.035366
8.06815 14.11613 12.64512 1.013463 0.599214 0.272455
5.94703 4.43824 9.11332 0.057786 0.009043 -0.006756
8.07547 4.51241 12.74656 0.055556 -0.003937 -0.006559
5.94032 14.10293 8.95679 -0.218702 -0.567172 -0.036142
4.52781 4.43903 9.11335 -0.060940 0.017587 -0.027337
6.66687 14.09870 12.65799 -0.991807 0.835601 0.023081
8.05691 14.29187 10.18070 0.447112 0.780521 -0.176288
5.94915 4.18214 11.55380 0.066660 0.006394 0.033995
4.53915 14.44324 11.43190 -0.533784 0.245953 0.078783
6.65359 4.15597 10.31767 -0.044787 0.009693 -0.013678
4.53031 4.18337 11.55456 -0.079328 0.004872 -0.010258
6.65118 14.25340 10.19065 -0.794707 0.513128 -0.104085
8.07354 4.15488 10.31789 0.046251 0.002342 0.016441
5.95259 14.31630 11.43523 0.126163 0.037273 -0.088746
12.31745 9.23258 5.80629 0.016793 -0.016028 0.004105
10.20212 9.40968 15.94077 0.110177 0.049075 -0.014200
8.78417 9.41714 15.93474 -0.111035 0.039709 -0.016481
10.89758 9.23416 5.80128 -0.020557 0.052577 0.013129
8.77244 10.46455 5.90719 -0.077010 0.080892 0.034466
10.90615 8.17709 15.81013 -0.032429 0.005508 -0.001859
12.33191 10.61982 15.80431 0.051992 -0.002319 0.010868
10.19320 8.00873 5.95787 0.044345 -0.063612 0.013707
12.32719 8.16629 15.82296 0.030822 0.017420 0.000184
10.19245 10.46645 5.92092 0.060793 -0.015749 -0.004902
8.77358 8.00788 5.95326 -0.049510 -0.008786 0.009110
10.91227 10.63673 15.79505 -0.043084 -0.074881 0.003224
12.31960 11.63728 6.33035 -0.106228 -0.183117 -0.137121
10.20098 7.01467 15.39122 0.046483 -0.019061 -0.004057
8.79074 11.82111 15.41314 -0.064852 0.368824 -0.134988
10.89879 6.84928 6.39544 -0.074813 0.043073 -0.009893
8.78205 7.02103 15.38349 -0.045922 -0.049310 -0.020663
10.89613 11.63944 6.32134 0.075953 -0.021796 -0.026809
12.31721 6.84692 6.39521 0.074205 0.013371 -0.000416
10.21239 11.80931 15.38600 0.037338 0.091579 0.045900
8.76660 12.69396 6.93589 -0.108431 0.419592 0.270470
10.90661 5.97189 14.72374 -0.081806 0.007284 -0.008248
12.33224 12.79771 14.69971 0.612595 0.618818 -0.474151
10.19455 5.82849 7.09269 0.045151 0.001345 0.007785
12.32540 5.96659 14.72886 0.087821 0.028165 0.015548
10.18635 12.69625 6.95563 0.038029 0.119682 -0.031266
8.77483 5.82979 7.09204 -0.045345 0.026670 -0.006270
10.92595 12.84908 14.72370 -0.619779 0.777241 -0.173303
12.31019 13.59514 7.81681 0.080120 0.009223 0.683975
10.20127 5.12331 13.82291 0.036533 0.016909 0.018020
8.77395 13.76429 13.84742 1.098575 -0.971072 -0.037192
10.90125 5.00506 8.01580 -0.056982 -0.000028 0.008353
8.78133 5.12461 13.82102 -0.036229 0.002914 -0.009459
10.88524 13.58617 7.81993 0.066993 0.588067 0.579991
12.32030 5.00353 8.01565 0.060798 -0.012967 0.022358
10.23192 13.79765 13.86245 -1.159188 -1.228180 -1.040778
8.73635 14.19476 8.92746 1.274158 -0.878587 -0.196680
10.90602 4.51240 12.74846 -0.039142 -0.008588 -0.029817
12.33800 14.19810 12.65494 -0.078401 0.109558 -0.733473
10.19705 4.43470 9.11414 0.059793 0.008940 -0.001948
12.32556 4.51293 12.74951 0.059156 -0.007434 -0.014898
10.18919 14.24361 8.91393 -0.882975 -1.290141 0.112281
8.77785 4.43569 9.11361 -0.066000 0.018624 -0.021305
10.90457 14.23031 12.64927 0.280483 -0.051800 0.595449
12.30402 14.52049 10.15533 0.773771 -0.854816 0.001282
10.19956 4.18115 11.55517 0.070023 0.009310 0.024206
8.75976 14.39210 11.41855 0.659212 -0.689970 0.169558
10.90422 4.15455 10.31896 -0.052911 0.008148 -0.009514
8.78058 4.18059 11.55460 -0.073464 0.006022 -0.006252
10.88726 14.40257 10.16234 0.052118 1.126416 -0.193356
12.32419 4.15567 10.31962 0.043604 0.001851 0.013820
10.19934 14.43398 11.41189 -0.668987 -0.132928 0.456236
16.56264 9.22539 5.79840 0.044247 -0.025595 0.001464
14.45497 9.38991 15.96538 0.106880 0.054859 -0.018270
13.03594 9.39173 15.96405 -0.094446 0.017130 -0.013884
15.14424 9.22829 5.80604 -0.061148 0.050746 0.008524
13.02227 10.46079 5.93633 -0.079820 0.083218 0.035347
15.16027 8.16091 15.83115 -0.024344 0.007709 0.000667
16.58423 10.61762 15.79129 -0.010160 -0.027062 0.019028
14.44041 8.00279 5.95895 0.051075 -0.040196 0.009380
16.58208 8.16245 15.82771 0.019905 0.025969 0.002021
14.43965 10.45976 5.94257 0.091890 -0.025755 -0.001805
13.02170 8.00503 5.96115 -0.055532 -0.007839 0.003078
15.16381 10.61642 15.79838 0.006154 -0.108139 0.048706
16.56192 11.62141 6.34749 0.077704 -0.036504 -0.025878
14.45286 6.99754 15.41392 0.053705 -0.023715 -0.015852
13.04089 11.76906 15.36807 0.070061 -0.020986 0.049729
15.14748 6.84305 6.39071 -0.070805 0.032432 -0.010999
13.03212 7.00054 15.40985 -0.054770 -0.032713 -0.022026
15.14487 11.62675 6.35245 -0.079482 0.026592 0.019947
16.56629 6.84146 6.38718 0.074846 -0.000686 -0.001295
14.46285 11.76793 15.35860 -0.035223 0.100648 -0.028430
13.02440 12.68867 6.96775 -0.117625 0.508574 0.370251
15.15858 5.96175 14.73516 -0.088286 0.019139 -0.001655
16.58379 12.78518 14.64189 0.172249 -0.000105 -0.050078
14.44381 5.82317 7.08967 0.051679 -0.009606 0.015005
16.57804 5.96215 14.73441 0.086359 0.028720 0.014765
14.44293 12.68603 6.99932 0.112603 -0.020957 -0.106670
13.02415 5.82453 7.09104 -0.054528 0.014630 -0.002151
15.17225 12.78470 14.65584 -0.201201 -0.014870 -0.054269
16.56365 13.54335 7.88454 0.363457 0.043252 0.144046
14.45173 5.11829 13.82971 0.042143 0.016333 0.009709
13.04563 13.62721 13.76832 -0.048469 0.075740 -0.548730
15.15148 5.00269 8.01455 -0.057520 0.003935 0.003905
13.03107 5.11923 13.82809 -0.045040 0.011616 -0.000252
15.15118 13.57145 7.86577 -0.390304 0.380827 0.379695
16.57084 5.00350 8.01384 0.053273 -0.013424 0.022802
14.47170 13.60731 13.73298 -0.515200 -0.023746 -0.091392
13.00502 14.23059 8.91393 0.544354 0.155225 0.482074
15.15623 4.51333 12.75087 -0.045583 -0.005744 -0.025379
16.57959 14.17066 12.61084 0.141310 0.010100 -0.147634
14.44735 4.43505 9.11466 0.062806 0.007379 -0.004957
16.57590 4.51343 12.75063 0.054294 -0.004756 -0.013718
14.45034 14.26976 8.91529 -0.543706 -0.556024 0.509984
13.02819 4.43421 9.11452 -0.068278 0.019764 -0.020220
15.16851 14.15885 12.61806 -0.428583 0.330425 -0.299320
16.58119 14.50446 10.15926 -0.418800 0.034161 0.021158
14.44985 4.18495 11.55669 0.072356 0.006283 0.025078
13.03361 14.49591 11.41810 -0.360928 -0.170952 -0.060930
15.15429 4.15797 10.32006 -0.055865 0.011442 -0.007932
13.03095 4.18352 11.55642 -0.079486 0.009254 0.005971
15.15490 14.57159 10.14963 -0.142696 -0.688182 0.052526
16.57395 4.15918 10.31961 0.053795 0.005247 0.015469
14.46189 14.50086 11.42053 -0.283780 0.096151 -0.724731
7.68224 20.87379 9.41881 -0.947712 -0.345880 -1.257285
9.50737 21.54713 10.43918 2.683607 1.511019 1.223252
8.59068 19.52845 11.26044 -0.503675 -0.793102 1.516592
5.30830 19.07083 14.70342 -8.066324 2.898974 15.219070
8.97823 20.79979 13.55481 -0.960126 1.415317 -0.948117
6.82149 20.76781 12.57557 -0.126153 -0.491873 0.285662
3.99359 19.76794 9.14316 0.066201 -0.158395 -1.766575
5.39985 21.69219 9.14243 0.045140 -0.232832 0.123490
4.93477 21.85372 11.43218 0.965511 1.135175 -0.246573
5.96149 19.39269 10.58860 -0.249119 0.053391 0.297148
4.70216 19.43038 12.80400 -4.233506 2.392584 -7.831967
10.94509 18.98132 11.81120 -0.357611 -2.331694 -3.346085
11.58693 20.35529 10.01231 -2.152135 2.467999 -1.897375
3.24200 20.38891 11.16509 -1.751679 -1.073765 0.955914
8.24054 18.53193 8.12957 4.114617 -3.961947 1.233551
6.38370 19.32907 8.05124 -6.803420 2.556880 -0.915994
10.16165 19.53050 8.20742 -0.124319 2.483227 -0.443066
12.01156 18.40906 8.04223 1.296294 -1.698773 -0.482637
6.77614 18.43399 13.62922 8.477075 -5.244275 -9.534837
13.19713 19.66316 11.28637 2.914830 -0.911347 1.641175
10.67657 19.43822 13.96365 -7.927858 5.479820 3.913457
12.37431 18.56191 13.84184 10.722473 -5.482234 -0.590067
8.62700 18.32502 14.56772 2.684257 -0.036145 1.967536
13.73086 19.48733 8.90442 0.225878 0.226620 0.873935
-----------------------------------------------------------------------------------
total drift: 0.019798 -0.044966 0.005211
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2054.4188013577 eV
energy without entropy= -2054.3620754485 energy(sigma->0) = -2054.39989272
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 3.5 %
volume of typ 2: 1.7 %
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 1.504 0.038 2.232
5 0.691 1.505 0.038 2.234
6 0.691 1.504 0.038 2.234
7 0.691 1.505 0.038 2.234
8 0.691 1.503 0.038 2.232
9 0.691 1.504 0.038 2.233
10 0.691 1.505 0.038 2.235
11 0.691 1.504 0.038 2.233
12 0.691 1.505 0.038 2.235
13 0.691 1.506 0.038 2.235
14 0.691 1.503 0.038 2.232
15 0.692 1.507 0.038 2.238
16 0.691 1.503 0.038 2.232
17 0.691 1.503 0.038 2.231
18 0.691 1.506 0.038 2.235
19 0.691 1.503 0.038 2.231
20 0.692 1.507 0.038 2.237
21 0.691 1.505 0.038 2.235
22 0.691 1.503 0.038 2.232
23 0.690 1.493 0.038 2.220
24 0.691 1.503 0.038 2.232
25 0.691 1.504 0.038 2.233
26 0.692 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 1.506 0.038 2.236
30 0.691 1.503 0.038 2.232
31 0.691 1.507 0.038 2.236
32 0.691 1.503 0.038 2.232
33 0.691 1.503 0.038 2.232
34 0.692 1.507 0.038 2.237
35 0.691 1.503 0.038 2.232
36 0.691 1.503 0.038 2.232
37 0.691 1.501 0.038 2.230
38 0.691 1.503 0.038 2.232
39 0.683 1.460 0.034 2.177
40 0.691 1.503 0.038 2.232
41 0.691 1.504 0.038 2.233
42 0.690 1.501 0.038 2.229
43 0.691 1.503 0.038 2.232
44 0.690 1.495 0.037 2.222
45 0.686 1.477 0.036 2.198
46 0.691 1.503 0.038 2.232
47 0.691 1.503 0.038 2.232
48 0.691 1.503 0.038 2.232
49 0.691 1.503 0.038 2.232
50 0.688 1.488 0.037 2.213
51 0.691 1.503 0.038 2.232
52 0.690 1.498 0.038 2.226
53 0.691 1.503 0.038 2.231
54 0.691 1.503 0.038 2.232
55 0.691 1.504 0.038 2.232
56 0.691 1.502 0.038 2.231
57 0.691 1.503 0.038 2.231
58 0.691 1.504 0.038 2.234
59 0.690 1.502 0.038 2.230
60 0.691 1.502 0.038 2.231
61 0.691 1.504 0.038 2.234
62 0.691 1.502 0.038 2.231
63 0.691 1.502 0.038 2.231
64 0.690 1.500 0.038 2.228
65 0.690 1.502 0.038 2.230
66 0.691 1.505 0.038 2.234
67 0.690 1.501 0.038 2.229
68 0.691 1.503 0.038 2.232
69 0.691 1.504 0.038 2.234
70 0.690 1.501 0.038 2.230
71 0.691 1.503 0.038 2.232
72 0.691 1.501 0.038 2.230
73 0.691 1.507 0.038 2.237
74 0.691 1.504 0.038 2.234
75 0.687 1.483 0.036 2.207
76 0.691 1.503 0.038 2.232
77 0.691 1.505 0.038 2.234
78 0.691 1.505 0.038 2.235
79 0.691 1.503 0.038 2.232
80 0.689 1.488 0.037 2.215
81 0.687 1.486 0.037 2.210
82 0.691 1.504 0.038 2.233
83 0.679 1.444 0.033 2.156
84 0.691 1.503 0.038 2.232
85 0.691 1.504 0.038 2.233
86 0.690 1.495 0.038 2.223
87 0.691 1.503 0.038 2.232
88 0.683 1.463 0.035 2.181
89 0.688 1.487 0.037 2.212
90 0.691 1.504 0.038 2.233
91 0.691 1.498 0.038 2.227
92 0.691 1.503 0.038 2.232
93 0.691 1.504 0.038 2.233
94 0.688 1.486 0.037 2.211
95 0.691 1.503 0.038 2.232
96 0.692 1.502 0.039 2.233
97 0.692 1.504 0.039 2.234
98 0.691 1.504 0.038 2.233
99 0.687 1.478 0.036 2.201
100 0.691 1.503 0.038 2.232
101 0.691 1.503 0.038 2.232
102 0.692 1.503 0.038 2.233
103 0.691 1.503 0.038 2.232
104 0.690 1.496 0.037 2.223
105 0.691 1.505 0.038 2.234
106 0.691 1.503 0.038 2.232
107 0.691 1.503 0.038 2.231
108 0.691 1.504 0.038 2.233
109 0.691 1.502 0.038 2.230
110 0.691 1.503 0.038 2.231
111 0.691 1.506 0.038 2.236
112 0.691 1.504 0.038 2.232
113 0.691 1.503 0.038 2.232
114 0.690 1.502 0.038 2.231
115 0.691 1.503 0.038 2.232
116 0.690 1.502 0.038 2.231
117 0.691 1.504 0.038 2.233
118 0.691 1.504 0.038 2.233
119 0.690 1.499 0.038 2.228
120 0.691 1.504 0.038 2.233
121 0.691 1.504 0.038 2.233
122 0.690 1.501 0.038 2.230
123 0.691 1.504 0.038 2.233
124 0.690 1.501 0.038 2.229
125 0.691 1.500 0.038 2.229
126 0.691 1.503 0.038 2.232
127 0.692 1.507 0.039 2.237
128 0.691 1.504 0.038 2.233
129 0.691 1.503 0.038 2.232
130 0.691 1.504 0.038 2.233
131 0.691 1.504 0.038 2.233
132 0.689 1.490 0.037 2.216
133 0.687 1.485 0.036 2.208
134 0.691 1.504 0.038 2.233
135 0.683 1.459 0.034 2.177
136 0.691 1.503 0.038 2.232
137 0.691 1.504 0.038 2.233
138 0.688 1.483 0.037 2.208
139 0.691 1.503 0.038 2.232
140 0.680 1.452 0.034 2.166
141 0.685 1.470 0.035 2.190
142 0.691 1.503 0.038 2.232
143 0.686 1.475 0.036 2.196
144 0.691 1.503 0.038 2.232
145 0.691 1.503 0.038 2.232
146 0.683 1.463 0.034 2.180
147 0.691 1.503 0.038 2.232
148 0.686 1.470 0.035 2.190
149 0.684 1.467 0.035 2.186
150 0.691 1.503 0.038 2.232
151 0.687 1.484 0.036 2.207
152 0.691 1.503 0.038 2.232
153 0.691 1.503 0.038 2.232
154 0.690 1.489 0.037 2.216
155 0.691 1.503 0.038 2.232
156 0.686 1.481 0.036 2.203
157 0.691 1.505 0.038 2.235
158 0.691 1.503 0.038 2.232
159 0.691 1.504 0.038 2.233
160 0.691 1.505 0.038 2.234
161 0.691 1.505 0.038 2.234
162 0.691 1.503 0.038 2.231
163 0.691 1.505 0.038 2.234
164 0.691 1.505 0.038 2.234
165 0.691 1.503 0.038 2.231
166 0.691 1.504 0.038 2.234
167 0.691 1.505 0.038 2.234
168 0.691 1.505 0.038 2.234
169 0.691 1.505 0.038 2.235
170 0.691 1.502 0.038 2.231
171 0.692 1.509 0.039 2.239
172 0.691 1.504 0.038 2.233
173 0.691 1.502 0.038 2.231
174 0.691 1.504 0.038 2.233
175 0.691 1.504 0.038 2.233
176 0.691 1.505 0.038 2.234
177 0.691 1.502 0.038 2.230
178 0.691 1.502 0.038 2.231
179 0.692 1.508 0.039 2.239
180 0.691 1.504 0.038 2.233
181 0.691 1.502 0.038 2.231
182 0.690 1.502 0.038 2.229
183 0.691 1.504 0.038 2.233
184 0.692 1.509 0.039 2.240
185 0.690 1.501 0.038 2.230
186 0.691 1.503 0.038 2.231
187 0.688 1.486 0.036 2.210
188 0.691 1.503 0.038 2.232
189 0.691 1.503 0.038 2.232
190 0.689 1.494 0.037 2.221
191 0.691 1.503 0.038 2.232
192 0.690 1.501 0.038 2.229
193 0.684 1.461 0.034 2.179
194 0.691 1.503 0.038 2.232
195 0.692 1.507 0.039 2.238
196 0.691 1.503 0.038 2.232
197 0.691 1.503 0.038 2.232
198 0.683 1.464 0.035 2.182
199 0.691 1.503 0.038 2.232
200 0.690 1.503 0.038 2.231
201 0.689 1.495 0.037 2.222
202 0.691 1.503 0.038 2.232
203 0.684 1.465 0.035 2.185
204 0.691 1.503 0.038 2.232
205 0.691 1.503 0.038 2.232
206 0.684 1.470 0.035 2.189
207 0.691 1.503 0.038 2.232
208 0.687 1.479 0.036 2.202
209 0.270 6.045 5.492 11.807
210 0.260 5.938 5.603 11.802
211 0.244 6.006 5.472 11.721
212 0.333 5.944 5.839 12.117
213 0.228 5.933 5.649 11.810
214 0.258 6.011 5.482 11.751
215 0.265 5.934 5.603 11.802
216 0.248 5.944 5.566 11.757
217 0.252 5.957 5.580 11.789
218 0.231 6.018 5.439 11.689
219 0.297 6.039 5.601 11.936
220 0.276 6.011 5.544 11.831
221 0.286 6.038 5.509 11.834
222 0.278 5.934 5.629 11.842
223 0.268 5.960 5.707 11.935
224 0.280 5.969 5.641 11.890
225 0.275 5.990 5.592 11.857
226 0.269 5.921 5.627 11.817
227 0.315 6.056 5.699 12.071
228 0.272 5.936 5.578 11.786
229 0.344 6.071 5.687 12.102
230 0.262 5.907 5.817 11.986
231 0.241 5.922 5.694 11.857
232 0.265 5.898 5.614 11.778
--------------------------------------------------
tot 150.06 455.19 142.51 747.77
total amount of memory used by VASP MPI-rank0 3414547. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 29355. kBytes
fftplans : 373760. kBytes
grid : 668304. kBytes
one-center: 3608. kBytes
wavefun : 2309520. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 2011.047
User time (sec): 1988.914
System time (sec): 22.133
Elapsed time (sec): 2011.163
Maximum memory used (kb): 5105160.
Average memory used (kb): N/A
Minor page faults: 432833
Major page faults: 0
Voluntary context switches: 20137