vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.27 19:59:24
running 4 mpi-ranks, on 1 nodes
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 4 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = KC4P single point, Meta-GGA MBJLDA, full Guassian smear
NPAR = 1
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 300
METAGGA = MBJ
LASPH = .TRUE.
LMIXTAU = .TRUE.
ALGO = Damped
TIME = 0.4
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 1947
ICHARG = 1
LOPTICS = .TRUE.
CSHIFT = 0.1
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73
NEDOS = 3000
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
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 Si 05Jan2001
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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
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 Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: KC4P single point, Meta-GGA MBJLDA, full
positions in direct lattice
No initial velocities read in
METAGGA = MBJ LMAXTAU = 6 LMIXTAU = T CMBJ = 1.0000
CMBJA = -0.0120
CMBJB = 1.0230
CMBJE = 0.5000
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 0.067 0.059 0.110- 187 1.12 179 1.16
2 0.285 0.157 0.144- 20 1.64 135 1.70 70 1.78
3 0.080 0.232 0.321- 141 1.32 113 1.71
4 0.228 0.208 0.473- 8 1.56 53 1.71 149 1.79
5 0.116 0.426 0.347- 61 1.62 195 1.69 120 1.73 121 1.80
6 0.714 0.197 0.658- 23 1.30 96 1.72 188 1.74
7 0.106 0.176 0.739- 26 1.59 128 1.71 56 1.73
8 0.286 0.170 0.552- 4 1.56 114 1.62 125 1.78 80 1.81
9 0.347 0.043 0.987- 115 1.36 135 1.67
10 0.585 0.351 0.343- 101 1.70 160 1.71 182 1.77 145 1.78
11 0.224 0.425 0.954- 110 1.70 64 1.77 130 1.78 76 1.80
12 0.053 0.311 0.659- 128 1.13 198 1.71 63 2.13
13 0.100 0.102 0.938- 58 1.65 187 1.66 142 1.66
14 0.201 0.533 0.790- 64 1.69 172 1.69 130 1.72 204 1.77
15 0.011 0.590 0.838- 19 1.50 204 1.78 65 1.78 102 2.24
16 0.972 0.886 0.854- 106 1.63 140 1.67 175 1.72 69 2.01
17 0.213 0.081 0.328- 124 1.33 20 1.66 134 1.71
18 0.763 0.987 0.354- 55 1.67 92 1.74 181 1.77
19 0.987 0.657 0.766- 15 1.50 212 1.68 215 1.70 81 1.83
20 0.227 0.154 0.243- 2 1.64 17 1.66 113 1.70
21 0.223 0.596 0.996- 167 1.34 130 1.78 60 1.82
22 0.405 0.299 0.330- 170 1.74 145 1.75 99 1.77
23 0.669 0.196 0.579- 6 1.30 151 1.74 93 1.82
24 0.729 0.139 0.071- 90 1.60 117 1.70 178 1.72
25 0.572 0.221 0.037- 71 1.71 178 1.75 146 1.75
26 0.201 0.145 0.733- 75 1.59 7 1.59 114 1.71
27 0.573 0.569 0.181- 78 1.68 157 1.70 163 1.75 82 1.76
28 0.571 0.531 0.977- 33 1.46 157 1.70 105 2.19
29 0.360 0.454 0.169- 118 1.28 158 1.70 123 1.73
30 0.680 0.422 0.173- 160 1.73 155 1.75 101 2.14
31 0.140 0.938 0.377- 134 1.36 41 1.36
32 0.222 0.379 0.580- 85 1.72 129 1.77 149 1.79 63 1.85
33 0.554 0.446 0.945- 34 1.32 28 1.46
34 0.536 0.371 0.910- 33 1.32 143 1.72 116 1.76 71 2.25
35 0.459 0.656 0.040- 211 1.70 86 1.74 157 1.74
36 0.299 0.829 0.144- 39 1.36 84 1.61 131 1.77
37 0.291 0.767 0.350- 83 1.70 165 1.77 131 1.78
38 0.358 0.687 0.862- 176 1.11 164 1.67
39 0.346 0.829 0.061- 36 1.36 171 1.69 88 1.80
40 0.262 0.803 0.825- 176 1.68 132 1.68 74 1.68 139 1.78
41 0.130 0.870 0.436- 31 1.36 66 1.84 57 2.07
42 0.987 0.979 0.661- 186 1.64 216 1.76 175 1.77 138 1.79
43 0.757 0.312 0.803- 201 1.75 103 1.91 96 2.14
44 0.809 0.314 0.198- 183 1.35 155 1.68 194 1.73 100 2.24
45 0.824 0.778 0.218- 46 1.59 150 1.71 209 1.72 169 1.74 107 1.74
46 0.901 0.836 0.189- 54 1.59 45 1.59 207 1.72 213 1.78
47 0.573 0.797 0.994- 91 1.54 203 1.70
48 0.513 0.598 0.666- 162 1.62 166 1.63 79 1.66
49 0.966 0.825 0.522- 52 1.65 216 1.70 108 1.82 57 2.17
50 0.904 0.408 0.699- 189 1.31 198 1.67 201 1.68
51 0.848 0.709 0.891- 205 1.31 214 1.67 215 1.72
52 0.953 0.735 0.578- 49 1.65 212 1.68 95 1.73 68 2.18
53 0.139 0.154 0.446- 210 1.56 4 1.71
54 0.897 0.935 0.193- 46 1.59 144 1.80 213 2.10 207 2.13
55 0.732 0.971 0.469- 199 1.45 18 1.67 153 1.71 181 2.17
56 0.047 0.148 0.638- 186 1.51 210 1.63 7 1.73
57 0.082 0.877 0.577- 136 1.61 138 1.65 41 2.07 49 2.17
58 0.054 0.192 0.916- 109 1.62 13 1.65 111 1.66
59 0.979 0.322 0.061- 111 1.56 194 1.61 202 1.62 191 1.62
60 0.159 0.534 0.079- 119 1.55 110 1.58 21 1.82
61 0.055 0.375 0.274- 112 1.57 5 1.62 191 1.83
62 0.263 0.495 0.349- 127 1.55 123 1.60 156 1.64 121 2.15 120 2.18
63 0.110 0.387 0.550- 195 1.50 32 1.85 149 2.13 12 2.13
64 0.190 0.434 0.832- 14 1.69 11 1.77 130 1.98
65 0.927 0.585 0.924- 193 1.72 206 1.75 15 1.78
66 0.154 0.763 0.397- 133 1.50 126 1.79 41 1.84
67 0.064 0.602 0.300- 120 1.67 122 1.71 133 1.84 197 1.85 119 2.02
68 0.029 0.633 0.522- 200 1.50 122 1.60 126 1.63 52 2.18
69 0.061 0.966 0.809- 142 1.67 16 2.01 175 2.07 138 2.11
70 0.241 0.135 0.027- 2 1.78 109 2.10 147 2.12 135 2.19
71 0.493 0.244 0.956- 143 1.61 25 1.71 154 2.15 146 2.21 34 2.25
72 0.431 0.165 0.167- 168 1.55 154 1.57 170 1.68 135 2.05
73 0.468 0.201 0.436- 148 1.62 125 1.92 151 2.10 170 2.15 184 2.19 145 2.20
74 0.228 0.853 0.723- 136 1.66 40 1.68 174 2.07 139 2.18
75 0.243 0.062 0.772- 174 1.56 26 1.59 114 1.98 142 2.15
76 0.262 0.351 0.042- 158 1.60 147 1.64 11 1.80 110 2.03
77 0.258 0.293 0.339- 121 1.54 113 1.84 149 2.08
78 0.657 0.560 0.108- 163 1.62 27 1.68
79 0.591 0.531 0.657- 161 1.53 48 1.66 152 2.10
80 0.303 0.245 0.649- 129 1.51 8 1.81 125 2.17
81 0.067 0.734 0.799- 140 1.53 139 1.59 19 1.83 212 2.06
82 0.500 0.645 0.216- 159 1.67 27 1.76 211 1.86
83 0.332 0.673 0.319- 159 1.56 156 1.65 37 1.70
84 0.334 0.869 0.244- 131 1.47 36 1.61
85 0.295 0.458 0.571- 32 1.72 137 1.83 127 1.84 172 2.18
86 0.355 0.686 0.038- 35 1.74 211 2.03
87 0.348 0.585 0.724- 162 1.53 172 1.63 137 2.01
88 0.297 0.907 0.985- 132 1.53 39 1.80 171 2.20
89 0.582 0.040 0.101- 177 1.58 180 1.58 178 1.65 168 1.74
90 0.815 0.098 0.104- 117 1.60 24 1.60 144 1.61 185 2.16
91 0.522 0.873 0.030- 47 1.54 180 1.58 171 1.58
92 0.716 0.956 0.245- 177 1.62 185 1.62 18 1.74 150 2.17
93 0.665 0.198 0.445- 184 1.56 182 1.62 23 1.82 151 1.95
94 0.853 0.926 0.657- 153 1.69 216 1.74 173 1.74 175 2.14
95 0.874 0.738 0.665- 173 1.58 215 1.65 52 1.73
96 0.806 0.210 0.720- 188 1.69 6 1.72 201 2.02 43 2.14
97 0.705 0.275 0.033- 155 1.60 146 1.76 190 1.97
98 0.896 0.608 0.153- 197 1.56 206 1.62 192 1.64 169 1.71
99 0.457 0.382 0.270- 22 1.77 145 2.03 160 2.20
100 0.873 0.432 0.241- 192 1.56 196 1.63 112 1.64 194 2.20 44 2.24
101 0.670 0.414 0.329- 10 1.70 196 1.91 160 2.01 30 2.14
102 0.017 0.519 0.696- 200 1.63 204 1.73 198 2.09 15 2.24
103 0.662 0.379 0.772- 116 1.48 152 1.67 43 1.91 161 2.02
104 0.864 0.384 0.890- 202 1.59 190 1.74 193 1.88 201 2.18
105 0.536 0.635 0.882- 164 1.63 203 1.65 166 1.66 28 2.19
106 0.930 0.853 0.956- 214 1.59 207 1.61 16 1.63
107 0.729 0.734 0.252- 150 1.61 45 1.74 169 2.03 209 2.06 163 2.13
108 0.907 0.841 0.409- 181 1.61 213 1.65 49 1.82 209 2.05
109 0.151 0.202 0.946- 58 1.62 70 2.10
110 0.171 0.438 0.062- 60 1.58 11 1.70 76 2.03
111 0.992 0.248 0.988- 59 1.56 58 1.66
112 0.964 0.411 0.290- 61 1.57 100 1.64
113 0.175 0.244 0.266- 20 1.70 3 1.71 77 1.84
114 0.256 0.105 0.637- 8 1.62 26 1.71 75 1.98
115 0.379 0.086 0.910- 9 1.36
116 0.573 0.357 0.790- 103 1.48 34 1.76
117 0.786 0.080 0.994- 90 1.60 24 1.70
118 0.371 0.513 0.106- 29 1.28
119 0.123 0.553 0.183- 60 1.55 67 2.02
120 0.132 0.532 0.341- 67 1.67 5 1.73 62 2.18
121 0.212 0.375 0.316- 77 1.54 5 1.80 62 2.15
122 0.013 0.609 0.410- 68 1.60 67 1.71
123 0.346 0.463 0.294- 62 1.60 29 1.73
124 0.275 0.069 0.391- 17 1.33
125 0.394 0.196 0.546- 8 1.78 73 1.92 80 2.17
126 0.096 0.702 0.483- 68 1.63 66 1.79
127 0.312 0.500 0.447- 62 1.55 85 1.84
128 0.079 0.279 0.726- 12 1.13 7 1.71
129 0.305 0.339 0.652- 80 1.51 32 1.77
130 0.250 0.523 0.902- 14 1.72 21 1.78 11 1.78 64 1.98
131 0.250 0.837 0.260- 84 1.47 36 1.77 37 1.78
132 0.251 0.893 0.888- 88 1.53 40 1.68
133 0.109 0.705 0.329- 66 1.50 67 1.84
134 0.153 0.995 0.305- 31 1.36 17 1.71
135 0.351 0.083 0.100- 9 1.67 2 1.70 72 2.05 70 2.19
136 0.163 0.839 0.629- 57 1.61 74 1.66
137 0.378 0.476 0.660- 85 1.83 87 2.01
138 0.094 0.949 0.661- 57 1.65 42 1.79 69 2.11
139 0.165 0.752 0.800- 81 1.59 40 1.78 74 2.18
140 0.052 0.826 0.822- 81 1.53 16 1.67
141 0.019 0.186 0.284- 3 1.32
142 0.122 0.048 0.837- 13 1.66 69 1.67 75 2.15
143 0.441 0.325 0.927- 71 1.61 34 1.72
144 0.849 0.003 0.104- 90 1.61 54 1.80
145 0.488 0.334 0.403- 22 1.75 10 1.78 99 2.03 73 2.20
146 0.611 0.312 0.982- 25 1.75 97 1.76 71 2.21
147 0.282 0.254 0.075- 76 1.64 70 2.12
148 0.514 0.112 0.457- 73 1.62
149 0.202 0.317 0.473- 32 1.79 4 1.79 77 2.08 63 2.13
150 0.730 0.826 0.204- 107 1.61 45 1.71 92 2.17
151 0.569 0.214 0.532- 23 1.74 93 1.95 73 2.10
152 0.627 0.404 0.661- 103 1.67 79 2.10
153 0.778 0.965 0.582- 94 1.69 55 1.71
154 0.480 0.236 0.112- 72 1.57 71 2.15
155 0.729 0.335 0.123- 97 1.60 44 1.68 30 1.75
156 0.279 0.586 0.296- 62 1.64 83 1.65
157 0.517 0.568 0.075- 27 1.70 28 1.70 35 1.74
158 0.335 0.359 0.123- 76 1.60 29 1.70
159 0.424 0.645 0.300- 83 1.56 82 1.67
160 0.589 0.383 0.223- 10 1.71 30 1.73 101 2.01 99 2.20
161 0.651 0.502 0.738- 79 1.53 103 2.02
162 0.414 0.586 0.643- 87 1.53 48 1.62
163 0.663 0.629 0.195- 78 1.62 27 1.75 107 2.13
164 0.441 0.627 0.839- 105 1.63 38 1.67
165 0.346 0.814 0.448- 208 1.17 37 1.77
166 0.558 0.639 0.762- 48 1.63 105 1.66
167 0.166 0.656 0.990- 21 1.34
168 0.500 0.099 0.148- 72 1.55 89 1.74
169 0.818 0.679 0.168- 98 1.71 45 1.74 107 2.03
170 0.435 0.202 0.283- 72 1.68 22 1.74 73 2.15
171 0.426 0.895 0.039- 91 1.58 39 1.69 88 2.20
172 0.261 0.542 0.689- 87 1.63 14 1.69 85 2.18
173 0.823 0.822 0.671- 95 1.58 94 1.74
174 0.259 0.978 0.716- 75 1.56 74 2.07
175 0.935 0.961 0.774- 16 1.72 42 1.77 69 2.07 94 2.14
176 0.350 0.747 0.821- 38 1.11 40 1.68
177 0.647 1.000 0.174- 89 1.58 92 1.62
178 0.623 0.126 0.053- 89 1.65 24 1.72 25 1.75
179 0.036 0.079 0.184- 1 1.16
180 0.555 0.966 0.032- 91 1.58 89 1.58
181 0.835 0.910 0.394- 108 1.61 18 1.77 55 2.17
182 0.666 0.282 0.379- 93 1.62 10 1.77
183 0.806 0.237 0.239- 44 1.35
184 0.592 0.165 0.381- 93 1.56 73 2.19
185 0.769 0.042 0.239- 92 1.62 90 2.16
186 0.984 0.078 0.632- 56 1.51 42 1.64
187 0.098 0.043 0.039- 1 1.12 13 1.66
188 0.717 0.207 0.786- 96 1.69 6 1.74
189 0.854 0.469 0.671- 50 1.31
190 0.778 0.328 0.934- 104 1.74 97 1.97
191 0.044 0.357 0.142- 59 1.62 61 1.83
192 0.858 0.521 0.197- 100 1.56 98 1.64
193 0.862 0.500 0.913- 65 1.72 104 1.88
194 0.904 0.330 0.140- 59 1.61 44 1.73 100 2.20
195 0.067 0.412 0.456- 63 1.50 5 1.69
196 0.783 0.403 0.287- 100 1.63 101 1.91
197 0.964 0.618 0.235- 98 1.56 67 1.85
198 0.995 0.399 0.642- 50 1.67 12 1.71 102 2.09
199 0.663 0.919 0.501- 55 1.45
200 0.034 0.557 0.587- 68 1.50 102 1.63
201 0.855 0.324 0.747- 50 1.68 43 1.75 96 2.02 104 2.18
202 0.932 0.373 0.974- 104 1.59 59 1.62
203 0.513 0.717 0.949- 105 1.65 47 1.70
204 0.091 0.526 0.788- 102 1.73 14 1.77 15 1.78
205 0.768 0.697 0.906- 51 1.31
206 0.937 0.576 0.051- 98 1.62 65 1.75
207 0.938 0.860 0.073- 106 1.61 46 1.72 54 2.13
208 0.334 0.776 0.521- 165 1.17
209 0.832 0.756 0.341- 45 1.72 108 2.05 107 2.06
210 0.087 0.119 0.533- 53 1.56 56 1.63
211 0.443 0.721 0.137- 35 1.70 82 1.86 86 2.03
212 0.022 0.702 0.663- 19 1.68 52 1.68 81 2.06
213 0.951 0.859 0.302- 108 1.65 46 1.78 54 2.10
214 0.898 0.762 0.980- 106 1.59 51 1.67
215 0.893 0.705 0.777- 95 1.65 19 1.70 51 1.72
216 0.935 0.916 0.575- 49 1.70 94 1.74 42 1.76
LATTYP: Found a simple tetragonal cell.
ALAT = 16.0096390400
C/A-ratio = 0.8517577908
Lattice vectors:
A1 = ( 16.0096390400, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 16.0096390400, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 13.6363347800)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 3495.1091
direct lattice vectors reciprocal lattice vectors
16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000
0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489
length of vectors
16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489
position of ions in fractional coordinates (direct lattice)
0.067293500 0.059378600 0.110375000
0.285039000 0.156970000 0.143791000
0.079978100 0.231563000 0.320806000
0.227709000 0.208366000 0.472554000
0.115991000 0.425683000 0.347209000
0.713658000 0.197049000 0.658480000
0.106199000 0.176471000 0.738642000
0.285930000 0.169736000 0.551981000
0.346521000 0.042580200 0.987085000
0.585108000 0.351277000 0.342755000
0.223834000 0.424966000 0.954167000
0.052529700 0.310704000 0.658842000
0.099726500 0.101781000 0.938462000
0.200888000 0.532664000 0.790472000
0.010728000 0.590161000 0.837551000
0.971960000 0.886254000 0.853885000
0.212608000 0.081348400 0.327739000
0.763020000 0.986573000 0.353728000
0.987222000 0.657011000 0.766059000
0.227466000 0.154362000 0.243264000
0.222806000 0.595668000 0.995860000
0.404938000 0.298775000 0.330317000
0.669090000 0.196145000 0.579042000
0.728662000 0.139438000 0.071424700
0.571525000 0.221473000 0.037021400
0.200529000 0.144772000 0.733497000
0.572749000 0.568813000 0.180653000
0.571172000 0.531168000 0.977228000
0.360033000 0.454091000 0.168933000
0.679565000 0.422393000 0.172502000
0.140116000 0.937639000 0.377095000
0.222033000 0.378983000 0.580000000
0.554055000 0.446145000 0.944996000
0.536499000 0.371476000 0.910384000
0.458970000 0.655712000 0.040253200
0.299439000 0.828848000 0.144326000
0.291462000 0.767168000 0.349627000
0.357933000 0.687059000 0.861553000
0.345640000 0.829192000 0.060990000
0.261705000 0.803265000 0.824634000
0.129538000 0.869655000 0.435972000
0.986812000 0.979225000 0.661166000
0.756841000 0.311918000 0.802840000
0.809364000 0.313650000 0.198127000
0.824253000 0.778202000 0.217742000
0.901155000 0.836144000 0.188618000
0.572677000 0.796816000 0.994084000
0.512897000 0.598119000 0.666152000
0.965816000 0.824909000 0.521920000
0.903577000 0.407945000 0.699341000
0.848495000 0.708954000 0.891367000
0.952825000 0.734844000 0.578116000
0.138660000 0.154022000 0.445647000
0.897101000 0.935014000 0.192954000
0.731977000 0.971460000 0.469059000
0.046850200 0.148223000 0.637637000
0.081603900 0.877080000 0.576867000
0.053528200 0.191902000 0.916129000
0.978591000 0.322452000 0.060577400
0.158508000 0.534364000 0.079116100
0.054912300 0.375046000 0.273732000
0.263391000 0.495411000 0.348697000
0.109880000 0.387222000 0.550145000
0.189547000 0.433994000 0.831540000
0.926844000 0.584936000 0.923557000
0.153828000 0.762702000 0.396716000
0.063589800 0.601901000 0.299817000
0.028600100 0.632652000 0.522034000
0.060955600 0.966350000 0.809413000
0.240936000 0.135065000 0.026751700
0.493173000 0.243554000 0.955573000
0.430835000 0.164868000 0.167340000
0.468292000 0.200945000 0.435724000
0.228039000 0.852876000 0.723346000
0.242893000 0.061562100 0.772174000
0.262446000 0.351052000 0.042265000
0.258478000 0.292652000 0.339007000
0.656983000 0.560410000 0.108128000
0.591353000 0.530554000 0.656950000
0.302840000 0.245023000 0.649084000
0.067447300 0.733730000 0.798829000
0.499652000 0.645032000 0.215917000
0.331993000 0.672643000 0.318970000
0.334043000 0.869439000 0.244381000
0.294577000 0.458062000 0.570639000
0.354641000 0.685514000 0.038283600
0.348196000 0.585313000 0.723958000
0.297170000 0.907099000 0.984544000
0.582261000 0.040461500 0.101024000
0.815321000 0.097850700 0.104423000
0.521923000 0.872563000 0.030439500
0.715750000 0.956498000 0.244712000
0.665108000 0.198119000 0.445448000
0.852890000 0.926466000 0.657052000
0.873543000 0.738092000 0.664561000
0.806484000 0.209871000 0.720479000
0.704863000 0.275192000 0.032522100
0.896173000 0.607675000 0.152688000
0.457323000 0.381508000 0.269769000
0.872917000 0.432455000 0.241043000
0.670062000 0.414079000 0.328906000
0.017008500 0.519425000 0.695997000
0.661751000 0.379376000 0.772234000
0.863501000 0.383733000 0.890064000
0.535878000 0.634989000 0.881582000
0.930155000 0.853327000 0.956201000
0.729144000 0.734327000 0.252234000
0.907116000 0.841447000 0.409115000
0.151131000 0.201556000 0.946261000
0.171320000 0.437965000 0.061623700
0.992343000 0.248156000 0.988467000
0.964295000 0.410552000 0.289692000
0.174986000 0.244448000 0.265840000
0.256235000 0.105256000 0.637145000
0.378861000 0.085956500 0.909799000
0.573120000 0.356726000 0.790060000
0.786395000 0.079846900 0.994105000
0.371327000 0.512977000 0.106481000
0.122936000 0.552793000 0.182696000
0.132332000 0.532153000 0.341157000
0.212356000 0.374564000 0.315737000
0.012648900 0.609490000 0.409574000
0.345951000 0.462811000 0.294334000
0.274508000 0.069005800 0.391030000
0.393858000 0.196307000 0.545748000
0.095526400 0.702087000 0.483185000
0.312331000 0.500405000 0.446914000
0.079167700 0.279224000 0.726246000
0.304722000 0.339003000 0.652199000
0.249621000 0.523468000 0.902139000
0.249570000 0.836760000 0.260061000
0.250957000 0.892928000 0.887591000
0.108863000 0.704709000 0.328860000
0.152887000 0.995073000 0.305211000
0.351036000 0.082970600 0.099963800
0.163338000 0.838804000 0.629252000
0.378181000 0.476436000 0.660009000
0.094326300 0.949415000 0.661231000
0.165334000 0.751527000 0.799994000
0.052387900 0.825735000 0.822396000
0.019476200 0.185784000 0.283670000
0.121519000 0.048230200 0.837131000
0.440643000 0.325336000 0.926506000
0.848586000 0.003050790 0.104229000
0.487849000 0.333754000 0.402772000
0.610599000 0.312168000 0.981791000
0.281970000 0.254441000 0.074695300
0.514053000 0.112324000 0.457424000
0.202127000 0.317212000 0.473366000
0.729827000 0.826389000 0.204161000
0.569482000 0.213833000 0.532122000
0.627206000 0.404165000 0.660753000
0.778088000 0.965160000 0.582163000
0.480042000 0.235645000 0.111995000
0.729023000 0.334975000 0.122532000
0.279381000 0.586186000 0.295984000
0.516622000 0.568460000 0.074983500
0.334548000 0.358863000 0.122811000
0.424176000 0.644655000 0.300360000
0.588759000 0.382960000 0.222695000
0.650826000 0.501750000 0.738496000
0.414422000 0.586385000 0.643373000
0.663378000 0.629162000 0.195266000
0.440874000 0.627252000 0.839229000
0.345930000 0.813770000 0.448004000
0.557774000 0.639124000 0.762487000
0.165697000 0.656404000 0.990437000
0.500143000 0.098920200 0.148463000
0.817731000 0.678773000 0.167534000
0.435172000 0.202236000 0.282679000
0.425940000 0.895360000 0.039269900
0.260898000 0.542360000 0.689375000
0.823045000 0.822491000 0.670603000
0.259185000 0.978419000 0.715502000
0.935450000 0.960875000 0.773863000
0.349980000 0.746787000 0.821024000
0.646880000 0.999815000 0.174015000
0.622992000 0.126029000 0.052559900
0.035861800 0.078611900 0.183810000
0.555398000 0.965508000 0.032093600
0.834796000 0.909749000 0.394419000
0.665611000 0.281957000 0.378743000
0.806330000 0.236565000 0.238959000
0.591826000 0.164972000 0.381295000
0.769144000 0.042414300 0.238649000
0.983603000 0.078429100 0.631744000
0.097861200 0.043300600 0.038915600
0.716738000 0.206645000 0.785516000
0.854143000 0.468855000 0.671391000
0.778142000 0.327836000 0.933917000
0.043794500 0.357214000 0.142163000
0.857675000 0.520806000 0.196987000
0.862319000 0.499573000 0.912914000
0.903966000 0.330223000 0.139739000
0.067460600 0.411669000 0.456070000
0.783481000 0.402881000 0.286503000
0.963522000 0.618112000 0.234675000
0.995212000 0.399265000 0.641653000
0.663390000 0.919105000 0.500863000
0.034387300 0.557458000 0.586807000
0.854766000 0.324295000 0.746928000
0.931717000 0.373240000 0.974148000
0.513405000 0.717347000 0.949019000
0.090830100 0.525675000 0.787915000
0.768287000 0.697037000 0.905928000
0.936711000 0.575681000 0.050645900
0.938383000 0.859957000 0.073417100
0.333741000 0.776237000 0.520519000
0.831511000 0.755595000 0.340876000
0.087010500 0.119246000 0.533172000
0.442787000 0.720598000 0.137139000
0.022079200 0.701549000 0.662543000
0.951258000 0.859408000 0.301605000
0.897820000 0.761710000 0.979522000
0.893215000 0.705127000 0.776984000
0.935238000 0.916104000 0.574564000
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.031231185 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.031231185 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.036666744 0.000000000 0.000000000 0.500000000
Length of vectors
0.031231185 0.031231185 0.036666744
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.031231 0.000000 0.000000 1.000000
0.000000 0.031231 0.000000 1.000000
0.031231 0.031231 0.000000 1.000000
0.000000 0.000000 0.036667 1.000000
0.031231 0.000000 0.036667 1.000000
0.000000 0.031231 0.036667 1.000000
0.031231 0.031231 0.036667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 1947
number of dos NEDOS = 3000 number of ions NIONS = 216
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 448000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4485
dimension x,y,z NGX = 80 NGY = 80 NGZ = 70
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 140
support grid NGXF= 160 NGYF= 160 NGZF= 140
ions per type = 52 56 108
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.53 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.61, 16.61, 17.07 a.u.
SYSTEM = KC4P single point, Meta-GGA MBJLDA, full
POSCAR = KC4P single point, Meta-GGA MBJLDA, full
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 = 1 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 = T aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 26.11 26.11 22.24*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 300; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-03 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 = 0 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= -0.586E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 28.09 16.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 1080.0000 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; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 53 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 = 0.13E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 16.18 109.20
Fermi-wavevector in a.u.,A,eV,Ry = 1.106783 2.091517 16.666712 1.224969
Thomas-Fermi vector in A = 2.243289
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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
perform sub-space diagonalisation
before 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 1407
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3495.11
direct lattice vectors reciprocal lattice vectors
16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000
0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489
length of vectors
16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.03123119 0.00000000 0.00000000 0.125
0.00000000 0.03123119 0.00000000 0.125
0.03123119 0.03123119 0.00000000 0.125
0.00000000 0.00000000 0.03666674 0.125
0.03123119 0.00000000 0.03666674 0.125
0.00000000 0.03123119 0.03666674 0.125
0.03123119 0.03123119 0.03666674 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.06729350 0.05937860 0.11037500
0.28503900 0.15697000 0.14379100
0.07997810 0.23156300 0.32080600
0.22770900 0.20836600 0.47255400
0.11599100 0.42568300 0.34720900
0.71365800 0.19704900 0.65848000
0.10619900 0.17647100 0.73864200
0.28593000 0.16973600 0.55198100
0.34652100 0.04258020 0.98708500
0.58510800 0.35127700 0.34275500
0.22383400 0.42496600 0.95416700
0.05252970 0.31070400 0.65884200
0.09972650 0.10178100 0.93846200
0.20088800 0.53266400 0.79047200
0.01072800 0.59016100 0.83755100
0.97196000 0.88625400 0.85388500
0.21260800 0.08134840 0.32773900
0.76302000 0.98657300 0.35372800
0.98722200 0.65701100 0.76605900
0.22746600 0.15436200 0.24326400
0.22280600 0.59566800 0.99586000
0.40493800 0.29877500 0.33031700
0.66909000 0.19614500 0.57904200
0.72866200 0.13943800 0.07142470
0.57152500 0.22147300 0.03702140
0.20052900 0.14477200 0.73349700
0.57274900 0.56881300 0.18065300
0.57117200 0.53116800 0.97722800
0.36003300 0.45409100 0.16893300
0.67956500 0.42239300 0.17250200
0.14011600 0.93763900 0.37709500
0.22203300 0.37898300 0.58000000
0.55405500 0.44614500 0.94499600
0.53649900 0.37147600 0.91038400
0.45897000 0.65571200 0.04025320
0.29943900 0.82884800 0.14432600
0.29146200 0.76716800 0.34962700
0.35793300 0.68705900 0.86155300
0.34564000 0.82919200 0.06099000
0.26170500 0.80326500 0.82463400
0.12953800 0.86965500 0.43597200
0.98681200 0.97922500 0.66116600
0.75684100 0.31191800 0.80284000
0.80936400 0.31365000 0.19812700
0.82425300 0.77820200 0.21774200
0.90115500 0.83614400 0.18861800
0.57267700 0.79681600 0.99408400
0.51289700 0.59811900 0.66615200
0.96581600 0.82490900 0.52192000
0.90357700 0.40794500 0.69934100
0.84849500 0.70895400 0.89136700
0.95282500 0.73484400 0.57811600
0.13866000 0.15402200 0.44564700
0.89710100 0.93501400 0.19295400
0.73197700 0.97146000 0.46905900
0.04685020 0.14822300 0.63763700
0.08160390 0.87708000 0.57686700
0.05352820 0.19190200 0.91612900
0.97859100 0.32245200 0.06057740
0.15850800 0.53436400 0.07911610
0.05491230 0.37504600 0.27373200
0.26339100 0.49541100 0.34869700
0.10988000 0.38722200 0.55014500
0.18954700 0.43399400 0.83154000
0.92684400 0.58493600 0.92355700
0.15382800 0.76270200 0.39671600
0.06358980 0.60190100 0.29981700
0.02860010 0.63265200 0.52203400
0.06095560 0.96635000 0.80941300
0.24093600 0.13506500 0.02675170
0.49317300 0.24355400 0.95557300
0.43083500 0.16486800 0.16734000
0.46829200 0.20094500 0.43572400
0.22803900 0.85287600 0.72334600
0.24289300 0.06156210 0.77217400
0.26244600 0.35105200 0.04226500
0.25847800 0.29265200 0.33900700
0.65698300 0.56041000 0.10812800
0.59135300 0.53055400 0.65695000
0.30284000 0.24502300 0.64908400
0.06744730 0.73373000 0.79882900
0.49965200 0.64503200 0.21591700
0.33199300 0.67264300 0.31897000
0.33404300 0.86943900 0.24438100
0.29457700 0.45806200 0.57063900
0.35464100 0.68551400 0.03828360
0.34819600 0.58531300 0.72395800
0.29717000 0.90709900 0.98454400
0.58226100 0.04046150 0.10102400
0.81532100 0.09785070 0.10442300
0.52192300 0.87256300 0.03043950
0.71575000 0.95649800 0.24471200
0.66510800 0.19811900 0.44544800
0.85289000 0.92646600 0.65705200
0.87354300 0.73809200 0.66456100
0.80648400 0.20987100 0.72047900
0.70486300 0.27519200 0.03252210
0.89617300 0.60767500 0.15268800
0.45732300 0.38150800 0.26976900
0.87291700 0.43245500 0.24104300
0.67006200 0.41407900 0.32890600
0.01700850 0.51942500 0.69599700
0.66175100 0.37937600 0.77223400
0.86350100 0.38373300 0.89006400
0.53587800 0.63498900 0.88158200
0.93015500 0.85332700 0.95620100
0.72914400 0.73432700 0.25223400
0.90711600 0.84144700 0.40911500
0.15113100 0.20155600 0.94626100
0.17132000 0.43796500 0.06162370
0.99234300 0.24815600 0.98846700
0.96429500 0.41055200 0.28969200
0.17498600 0.24444800 0.26584000
0.25623500 0.10525600 0.63714500
0.37886100 0.08595650 0.90979900
0.57312000 0.35672600 0.79006000
0.78639500 0.07984690 0.99410500
0.37132700 0.51297700 0.10648100
0.12293600 0.55279300 0.18269600
0.13233200 0.53215300 0.34115700
0.21235600 0.37456400 0.31573700
0.01264890 0.60949000 0.40957400
0.34595100 0.46281100 0.29433400
0.27450800 0.06900580 0.39103000
0.39385800 0.19630700 0.54574800
0.09552640 0.70208700 0.48318500
0.31233100 0.50040500 0.44691400
0.07916770 0.27922400 0.72624600
0.30472200 0.33900300 0.65219900
0.24962100 0.52346800 0.90213900
0.24957000 0.83676000 0.26006100
0.25095700 0.89292800 0.88759100
0.10886300 0.70470900 0.32886000
0.15288700 0.99507300 0.30521100
0.35103600 0.08297060 0.09996380
0.16333800 0.83880400 0.62925200
0.37818100 0.47643600 0.66000900
0.09432630 0.94941500 0.66123100
0.16533400 0.75152700 0.79999400
0.05238790 0.82573500 0.82239600
0.01947620 0.18578400 0.28367000
0.12151900 0.04823020 0.83713100
0.44064300 0.32533600 0.92650600
0.84858600 0.00305079 0.10422900
0.48784900 0.33375400 0.40277200
0.61059900 0.31216800 0.98179100
0.28197000 0.25444100 0.07469530
0.51405300 0.11232400 0.45742400
0.20212700 0.31721200 0.47336600
0.72982700 0.82638900 0.20416100
0.56948200 0.21383300 0.53212200
0.62720600 0.40416500 0.66075300
0.77808800 0.96516000 0.58216300
0.48004200 0.23564500 0.11199500
0.72902300 0.33497500 0.12253200
0.27938100 0.58618600 0.29598400
0.51662200 0.56846000 0.07498350
0.33454800 0.35886300 0.12281100
0.42417600 0.64465500 0.30036000
0.58875900 0.38296000 0.22269500
0.65082600 0.50175000 0.73849600
0.41442200 0.58638500 0.64337300
0.66337800 0.62916200 0.19526600
0.44087400 0.62725200 0.83922900
0.34593000 0.81377000 0.44800400
0.55777400 0.63912400 0.76248700
0.16569700 0.65640400 0.99043700
0.50014300 0.09892020 0.14846300
0.81773100 0.67877300 0.16753400
0.43517200 0.20223600 0.28267900
0.42594000 0.89536000 0.03926990
0.26089800 0.54236000 0.68937500
0.82304500 0.82249100 0.67060300
0.25918500 0.97841900 0.71550200
0.93545000 0.96087500 0.77386300
0.34998000 0.74678700 0.82102400
0.64688000 0.99981500 0.17401500
0.62299200 0.12602900 0.05255990
0.03586180 0.07861190 0.18381000
0.55539800 0.96550800 0.03209360
0.83479600 0.90974900 0.39441900
0.66561100 0.28195700 0.37874300
0.80633000 0.23656500 0.23895900
0.59182600 0.16497200 0.38129500
0.76914400 0.04241430 0.23864900
0.98360300 0.07842910 0.63174400
0.09786120 0.04330060 0.03891560
0.71673800 0.20664500 0.78551600
0.85414300 0.46885500 0.67139100
0.77814200 0.32783600 0.93391700
0.04379450 0.35721400 0.14216300
0.85767500 0.52080600 0.19698700
0.86231900 0.49957300 0.91291400
0.90396600 0.33022300 0.13973900
0.06746060 0.41166900 0.45607000
0.78348100 0.40288100 0.28650300
0.96352200 0.61811200 0.23467500
0.99521200 0.39926500 0.64165300
0.66339000 0.91910500 0.50086300
0.03438730 0.55745800 0.58680700
0.85476600 0.32429500 0.74692800
0.93171700 0.37324000 0.97414800
0.51340500 0.71734700 0.94901900
0.09083010 0.52567500 0.78791500
0.76828700 0.69703700 0.90592800
0.93671100 0.57568100 0.05064590
0.93838300 0.85995700 0.07341710
0.33374100 0.77623700 0.52051900
0.83151100 0.75559500 0.34087600
0.08701050 0.11924600 0.53317200
0.44278700 0.72059800 0.13713900
0.02207920 0.70154900 0.66254300
0.95125800 0.85940800 0.30160500
0.89782000 0.76171000 0.97952200
0.89321500 0.70512700 0.77698400
0.93523800 0.91610400 0.57456400
position of ions in cartesian coordinates (Angst):
1.07734464 0.95062995 1.50511045
4.56337150 2.51303304 1.96078221
1.28042051 3.70724005 4.37461802
3.64553890 3.33586445 6.44390455
1.85697404 6.81503118 4.73465816
11.42540698 3.15468336 8.97925373
1.70020766 2.82523701 10.07236959
4.57763609 2.71741209 7.52699771
5.54767613 0.68169363 13.46022152
9.36736788 5.62381797 4.67392193
3.58350154 6.80355226 13.01134065
0.84098154 4.97425889 8.98419008
1.59658527 1.62947707 12.79718201
3.21614437 8.52775837 10.77914083
0.17175141 9.44826459 11.42112583
15.56072876 14.18860664 11.64386172
3.40377734 1.30235852 4.46915872
12.21567478 15.79467762 4.82355343
15.80506787 10.51850896 10.44623699
3.64164855 2.47127990 3.31722934
3.56704364 9.53642967 13.57988035
6.48291121 4.78327990 4.50431320
10.71188939 3.14021065 7.89601056
11.66561560 2.23235205 0.97397112
9.14990895 3.54570279 0.50483620
3.21039691 2.31774746 10.00221065
9.16950475 9.10649081 2.46344479
9.14425755 8.50380795 13.32580816
5.76399837 7.26983300 2.30362694
10.87959035 6.76235946 2.35229502
2.24320658 15.01126194 5.14219366
3.55466818 6.06738103 7.90907417
8.87022056 7.14262041 12.88628182
8.58915534 5.94719667 12.41430100
7.34794403 10.49771243 0.54890611
4.79391030 13.26955730 1.96807765
4.66620141 12.28208276 4.76763082
5.73037813 10.99956659 11.74842514
5.53357164 13.27506461 0.83168006
4.18980258 12.85998270 11.24498529
2.07385662 13.92286264 5.94506015
15.79850392 15.67703879 9.01588092
12.11675122 4.99369459 10.94779501
12.95762549 5.02142328 2.70172610
13.19599301 12.45873312 2.96920281
14.42716627 13.38636363 2.57205819
9.16835206 12.75673654 13.55566222
8.21129583 9.57566929 9.08387169
15.46236554 13.20649533 7.11707585
14.46594161 6.53105220 9.53644800
13.58409868 11.35009764 12.15497882
15.25438432 11.76458719 7.88338332
2.21989655 2.46583662 6.07699169
14.36226319 14.96923664 2.63118534
11.71868756 15.55272394 6.39624556
0.75005479 2.37299673 8.69503160
1.30644898 14.04173421 7.86635154
0.85696716 3.07228175 12.49264175
15.66688868 5.16234013 0.82605371
2.53765586 8.55497476 1.07885363
0.87912610 6.00435108 3.73270119
4.21679484 7.93135129 4.75494903
1.75913914 6.19928445 7.50196140
3.03457905 6.94808729 11.33915782
14.83843789 9.36461422 12.59393244
2.46273075 12.21058372 5.40975219
1.01804974 9.63621775 4.08840498
0.45787728 10.12853016 7.11863039
0.97587715 15.47091469 11.03742664
3.85729839 2.16234190 0.36479514
7.89552171 3.89921163 13.03051333
6.89751284 2.63947717 2.28190426
7.49718589 3.21705692 5.94167834
3.65082208 13.65423691 9.86378822
3.88862926 0.98558700 10.52962317
4.20166573 5.62021580 0.57633969
4.13813948 4.68525288 4.62281294
10.51806069 8.97196181 1.47446961
9.46734808 8.49397803 8.95839013
4.84835909 3.92272979 8.85112672
1.07980693 11.74675245 10.89309968
7.99924817 10.32672949 2.94431650
5.31508809 10.76877163 4.34958170
5.34790785 13.91940456 3.33246113
4.71607144 7.33340728 7.78142444
5.67767440 10.97483170 0.52204799
5.57449228 9.37064986 9.87213365
4.75758443 14.52232756 13.42557159
9.32178844 0.64777401 1.37759708
13.05299491 1.56655439 1.42394699
8.35579884 13.96941867 0.41508321
11.45889914 15.31318772 3.33697476
10.64813900 3.17181368 6.07427806
13.65446104 14.83238624 8.95978104
13.98510812 11.81658650 9.06217628
12.91151773 3.35995895 9.82469285
11.28460220 4.40572459 0.44348224
14.34740625 9.72865740 2.08210468
7.32157615 6.10780537 3.67866040
13.97508608 6.92344845 3.28694304
10.72745075 6.62925532 4.48507233
0.27229995 8.31580676 9.49084810
10.59439464 6.07367282 10.53044135
13.82433932 6.14342682 12.13721068
8.57921335 10.16594468 12.02154729
14.89144580 13.66145725 13.03907695
11.67333225 11.75631021 3.43954727
14.52259973 13.47126274 5.57882910
2.41955276 3.22683881 12.90353179
2.74277136 7.01166156 0.84032140
15.88705323 3.97288799 13.47906693
15.43801488 6.57278933 3.95033710
2.80146270 3.91352424 3.62508324
4.10222986 1.68511057 8.68832252
6.06542786 1.37613254 12.40632375
9.17544433 5.71105450 10.77352266
12.58990009 1.27832005 13.55594859
5.94481124 8.21257661 1.45201056
1.96816099 8.85001639 2.49130382
2.11858755 8.51957744 4.65213106
3.39974291 5.99663444 4.30549543
0.20250432 9.75771490 5.58508818
5.53855064 7.40943705 4.01363696
4.39477399 1.10475795 5.33221599
6.30552441 3.14280421 7.44200243
1.52934318 11.24015944 6.58887242
5.00030657 8.01130342 6.09426892
1.26744630 4.47027545 9.90333359
4.87848923 5.42731566 8.89360391
3.99634211 8.38053373 12.30186942
3.99552562 13.39622556 3.54627886
4.01773098 14.29545497 12.10348802
1.74285733 11.28213672 4.48444506
2.44766568 15.93075955 4.16195937
5.61995965 1.32832936 1.36313984
2.61498242 13.42894927 8.58069093
6.05454130 7.62756839 9.00010368
1.51013001 15.19979145 9.01676728
2.64693766 12.03167600 10.90898601
0.83871137 13.21971929 11.21446718
0.31180693 2.97433478 3.86821909
1.94547533 0.77214809 11.41539857
7.05453538 5.20851193 12.63414599
13.58555555 0.04884205 1.42130154
7.81028640 5.34328107 5.49233383
9.77546959 4.99769700 13.38803076
4.51423792 4.07350857 1.01857012
8.22980298 1.79826670 6.23758680
3.23598031 5.07844962 6.45497725
11.68426683 13.23018960 2.78400775
9.11720126 3.42338914 7.25619374
10.04134166 6.47053576 9.01024911
12.45690802 15.45186322 7.93856956
7.68529914 3.77259139 1.52720131
11.67139508 5.36282884 1.67088737
4.47278896 9.38462627 4.03613691
8.27093174 9.10083941 1.02250011
5.35599272 5.74526709 1.67469191
6.79090465 10.32069386 4.09580951
9.42581907 6.13105137 3.03674357
10.41948934 8.03283639 10.07037869
6.63474663 9.38781219 8.77324962
10.62044233 10.07265652 2.66271255
7.05823360 10.04207811 11.44400760
5.53821443 13.02816396 6.10913253
8.92976041 10.23214454 10.39752800
2.65274916 10.50879110 13.50593051
8.00710890 1.58367670 2.02449117
13.09157814 10.86691072 2.28454971
6.96694664 3.23772536 3.85470548
6.81914565 14.33439041 0.53549750
4.17688281 8.68298783 9.40054829
13.17665336 13.16778402 9.14456701
4.14945829 15.66413502 9.75682481
14.97621684 15.38326191 10.55265494
5.60305347 11.95579031 11.19575813
10.35631530 16.00667726 2.37292680
9.97387704 2.01767880 0.71672439
0.57413447 1.25854814 2.50649470
8.89172150 15.45743457 0.43763907
13.36478263 14.56475311 5.37842953
10.65619185 4.51402979 5.16466634
12.90905225 3.78732026 3.25852492
9.47492063 2.64114217 5.19946627
12.31371781 0.67903763 3.25429766
15.74712899 1.25562158 8.61467268
1.56672249 0.69322698 0.53066615
11.47471667 3.30831186 10.71155915
13.67452112 7.50619931 9.15531244
12.45777254 5.24853602 12.73520487
0.70113414 5.71886720 1.93858226
13.73106716 8.33791607 2.68618068
13.80541593 7.99798340 12.44880093
14.47216936 5.28675103 1.90552779
1.08001986 6.59067209 6.21912320
12.54324800 6.44997939 3.90685082
15.42563943 9.89575001 3.20010686
15.93298489 6.39208853 8.74979512
10.62063444 14.71453929 6.82993555
0.55052826 8.92470136 8.00189670
13.68449512 5.19184589 10.18536026
14.91645286 5.97543768 13.28380825
8.21942873 11.48446654 12.94114080
1.45415711 8.41586700 10.74427272
12.29999755 11.15931077 12.35353749
14.99640499 9.21644501 0.69062445
15.02317311 13.76760116 1.00114015
5.34307294 12.42727418 7.09797134
13.31219097 12.09680321 4.64829925
1.39300670 1.90908542 7.27051189
7.08886004 11.53651387 1.87007332
0.35348002 11.23154626 9.03465815
15.22929721 13.75881187 4.11278675
14.37377412 12.19470215 13.35708992
14.30004974 11.28882875 10.59521394
14.97282280 14.66649436 7.83494706
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 63589
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 63512
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 63512
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 63384
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 63428
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 63512
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 63512
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 63504
maximum and minimum number of plane-waves per node : 15918 15827
maximum number of plane-waves: 63589
maximum index in each direction:
IXMAX= 26 IYMAX= 26 IZMAX= 22
IXMIN= -26 IYMIN= -26 IZMIN= -22
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 108 to avoid them
WARNING: aliasing errors must be expected set NGY to 108 to avoid them
WARNING: aliasing errors must be expected set NGZ to 90 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 12419822. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 79322. kBytes
fftplans : 33908. kBytes
grid : 73318. kBytes
one-center: 165. kBytes
wavefun : 12203109. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 53 NGY = 53 NGZ = 45
(NGX =160 NGY =160 NGZ =140)
gives a total of 126405 points
initial charge density was supplied:
number of electron 1080.0000156 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.117
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 46728
total energy-change (2. order) : 0.3180589E+05 (-0.6008844E+05)
number of electron 1080.0000156 magnetization
augmentation part 1080.0000156 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -45892.12173230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -979.94550267
PAW double counting = 185750.47697925 -180340.61601391
entropy T*S EENTRO = -0.08345899
eigenvalues EBANDS = 28318.44976542
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 31805.88758229 eV
energy without entropy = 31805.97104128 energy(sigma->0) = 31805.92931179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 59280
total energy-change (2. order) :-0.6557082E+04 (-0.5728651E+04)
number of electron 1080.0000156 magnetization
augmentation part 1080.0000156 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -45892.12173230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -979.94550267
PAW double counting = 185750.47697925 -180340.61601391
entropy T*S EENTRO = -0.08064989
eigenvalues EBANDS = 21761.36519926
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 25248.80582523 eV
energy without entropy = 25248.88647512 energy(sigma->0) = 25248.84615017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 59032
total energy-change (2. order) :-0.5928304E+03 (-0.5560528E+03)
number of electron 1080.0000156 magnetization
augmentation part 1080.0000156 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -45892.12173230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -979.94550267
PAW double counting = 185750.47697925 -180340.61601391
entropy T*S EENTRO = -0.08729776
eigenvalues EBANDS = 21168.54147416
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 24655.97545226 eV
energy without entropy = 24656.06275002 energy(sigma->0) = 24656.01910114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 60144
total energy-change (2. order) :-0.5386862E+02 (-0.5264321E+02)
number of electron 1080.0000156 magnetization
augmentation part 1080.0000156 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -45892.12173230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -979.94550267
PAW double counting = 185750.47697925 -180340.61601391
entropy T*S EENTRO = -0.09084807
eigenvalues EBANDS = 21114.67640177
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 24602.10682956 eV
energy without entropy = 24602.19767763 energy(sigma->0) = 24602.15225359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 58568
total energy-change (2. order) :-0.3606776E+01 (-0.3567510E+01)
number of electron 1080.0000044 magnetization
augmentation part -10.2508515 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -45892.12173230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -979.94550267
PAW double counting = 185750.47697925 -180340.61601391
entropy T*S EENTRO = -0.09114570
eigenvalues EBANDS = 21111.06992342
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 24598.50005358 eV
energy without entropy = 24598.59119928 energy(sigma->0) = 24598.54562643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3289560E+05 (-0.1568705E+06)
number of electron 1080.0000072 magnetization
augmentation part 43.1901833 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -60165.92533384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 653.36822006
PAW double counting = 447344.94026298 -443061.22907443
entropy T*S EENTRO = -0.05366795
eigenvalues EBANDS = 67773.31444993
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 57494.10492450 eV
energy without entropy = 57494.15859245 energy(sigma->0) = 57494.13175847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1006516E+06 (-0.6301739E+06)
number of electron 1079.9999902 magnetization
augmentation part 62.9144018 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -153303.29258062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1283.36035757
PAW double counting = 612461.69265341 -608032.42294625
entropy T*S EENTRO = -0.05450475
eigenvalues EBANDS = 263353.43484679
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 158145.72549330 eV
energy without entropy = 158145.77999805 energy(sigma->0) = 158145.75274568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
CMBJ = 1.1656
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3317005E+05 (-0.9062410E+06)
number of electron 1080.0000142 magnetization
augmentation part 44.3743540 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -219460.01639316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1030.09080564
PAW double counting = 360354.20593285 -355325.47623018
entropy T*S EENTRO = -0.05607956
eigenvalues EBANDS = 359767.30281520
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 191315.77997109 eV
energy without entropy = 191315.83605065 energy(sigma->0) = 191315.80801087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
CMBJ = 1.0624
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1049100E+06 (-0.4316757E+06)
number of electron 1080.0000008 magnetization
augmentation part 35.1069256 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -64173.06628092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2012.19003284
PAW double counting = 347112.76869070 -342069.50425359
entropy T*S EENTRO = -0.04402949
eigenvalues EBANDS = 102598.10286191
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 86405.78245120 eV
energy without entropy = 86405.82648068 energy(sigma->0) = 86405.80446594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3770284E+04 (-0.4452397E+06)
number of electron 1080.0000034 magnetization
augmentation part 30.4451905 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -79693.28287839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2655.54451733
PAW double counting = 614306.91783642 -609282.33685094
entropy T*S EENTRO = -0.04628858
eigenvalues EBANDS = 122550.62967254
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 90176.06677830 eV
energy without entropy = 90176.11306688 energy(sigma->0) = 90176.08992259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2136369E+05 (-0.7031187E+06)
number of electron 1080.0000087 magnetization
augmentation part 30.7647834 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -73842.87436331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2191.10162560
PAW double counting = 325272.01917509 -320305.10494053
entropy T*S EENTRO = -0.04087282
eigenvalues EBANDS = 137657.13285750
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 111539.75236006 eV
energy without entropy = 111539.79323287 energy(sigma->0) = 111539.77279646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1001820E+05 (-0.4693248E+06)
number of electron 1080.0000080 magnetization
augmentation part 32.5624042 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -100232.99419798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2061.70878715
PAW double counting = 505135.35545910 -500167.98552387
entropy T*S EENTRO = -0.04490504
eigenvalues EBANDS = 153899.19910251
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 101521.55272528 eV
energy without entropy = 101521.59763032 energy(sigma->0) = 101521.57517780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3034695E+04 (-0.5007450E+06)
number of electron 1080.0000180 magnetization
augmentation part 37.5770658 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -68168.80855038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2067.62746566
PAW double counting = 308044.94839238 -303072.14422922
entropy T*S EENTRO = -0.04153659
eigenvalues EBANDS = 124870.19715758
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 104556.24794516 eV
energy without entropy = 104556.28948175 energy(sigma->0) = 104556.26871346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2756983E+05 (-0.2733291E+06)
number of electron 1080.0000098 magnetization
augmentation part 41.8609551 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -84650.31229650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1558.18950095
PAW double counting = 367746.61693524 -362719.87895190
entropy T*S EENTRO = -0.05153258
eigenvalues EBANDS = 113218.49099527
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 76986.41319006 eV
energy without entropy = 76986.46472264 energy(sigma->0) = 76986.43895635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8195477E+04 (-0.2775997E+06)
number of electron 1080.0000235 magnetization
augmentation part 50.6877659 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -46985.03720055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1505.86130295
PAW double counting = 295475.04455764 -290414.68562948
entropy T*S EENTRO = -0.04930585
eigenvalues EBANDS = 67271.79934448
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 68790.93578204 eV
energy without entropy = 68790.98508789 energy(sigma->0) = 68790.96043497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1271923E+05 (-0.1767589E+06)
number of electron 1080.0000079 magnetization
augmentation part 58.8278925 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -77803.69398731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -490.76416349
PAW double counting = 343740.67231589 -338590.99302753
entropy T*S EENTRO = -0.04644624
eigenvalues EBANDS = 84266.80655816
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 56071.70593536 eV
energy without entropy = 56071.75238160 energy(sigma->0) = 56071.72915848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2051005E+04 (-0.2102630E+06)
number of electron 1080.0000255 magnetization
augmentation part 63.6701982 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -53060.14112594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -111.09595031
PAW double counting = 308735.18895349 -303520.15217320
entropy T*S EENTRO = -0.05123222
eigenvalues EBANDS = 57027.22054158
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 54020.70134487 eV
energy without entropy = 54020.75257709 energy(sigma->0) = 54020.72696098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9516056E+03 (-0.1858175E+06)
number of electron 1080.0000086 magnetization
augmentation part 67.1686972 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -88731.37068689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 824.74392860
PAW double counting = 344717.03017575 -339437.45794573
entropy T*S EENTRO = -0.05262641
eigenvalues EBANDS = 92649.68511240
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 54972.30689740 eV
energy without entropy = 54972.35952382 energy(sigma->0) = 54972.33321061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9901211E+04 (-0.2650537E+06)
number of electron 1080.0000325 magnetization
augmentation part 64.0007108 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -76084.79076533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1221.65451674
PAW double counting = 328385.17965861 -323086.01052776
entropy T*S EENTRO = -0.06058465
eigenvalues EBANDS = 89487.81019871
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 64873.51800005 eV
energy without entropy = 64873.57858470 energy(sigma->0) = 64873.54829237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
CMBJ = 1.0477
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1472497E+05 (-0.2675623E+06)
number of electron 1080.0000068 magnetization
augmentation part 61.3682029 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -118064.63133768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1565.06085292
PAW double counting = 353127.86565757 -347883.79933740
entropy T*S EENTRO = -0.06107240
eigenvalues EBANDS = 145904.32563302
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 79598.48842928 eV
energy without entropy = 79598.54950168 energy(sigma->0) = 79598.51896548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
CMBJ = 1.0679
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1892564E+05 (-0.4065054E+06)
number of electron 1080.0000305 magnetization
augmentation part 57.8537206 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -110118.91159928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1671.08153506
PAW double counting = 341347.80290911 -336174.27166928
entropy T*S EENTRO = -0.06707857
eigenvalues EBANDS = 156848.76213945
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 98524.12978814 eV
energy without entropy = 98524.19686671 energy(sigma->0) = 98524.16332743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
CMBJ = 1.0985
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3085230E+04 (-0.2980968E+06)
number of electron 1080.0000129 magnetization
augmentation part 61.5530479 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -139283.32448031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1723.29847728
PAW double counting = 345491.86986134 -340354.39067272
entropy T*S EENTRO = -0.07294342
eigenvalues EBANDS = 189082.24596275
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 101609.35961525 eV
energy without entropy = 101609.43255868 energy(sigma->0) = 101609.39608697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
CMBJ = 1.0869
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7382975E+04 (-0.3543132E+06)
number of electron 1080.0000230 magnetization
augmentation part 60.7416437 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -104531.12244666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1694.61670327
PAW double counting = 310194.53146050 -305021.55607378
entropy T*S EENTRO = -0.06778625
eigenvalues EBANDS = 146940.26069350
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 94226.38493890 eV
energy without entropy = 94226.45272515 energy(sigma->0) = 94226.41883203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
CMBJ = 1.1193
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3974903E+03 (-0.2608287E+06)
number of electron 1079.9999929 magnetization
augmentation part 57.3057807 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -133131.87162031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1679.70430807
PAW double counting = 316092.46358222 -310944.71293359
entropy T*S EENTRO = -0.06493139
eigenvalues EBANDS = 175183.65159310
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 93828.89468872 eV
energy without entropy = 93828.95962012 energy(sigma->0) = 93828.92715442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
CMBJ = 1.1212
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3023130E+05 (-0.4740877E+06)
number of electron 1080.0000228 magnetization
augmentation part 51.9828203 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -128909.50074261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.52015708
PAW double counting = 330656.86340965 -325571.00347837
entropy T*S EENTRO = -0.06024803
eigenvalues EBANDS = 201135.65388337
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 124060.19584321 eV
energy without entropy = 124060.25609124 energy(sigma->0) = 124060.22596723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
CMBJ = 1.1494
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2551513E+05 (-0.3260385E+06)
number of electron 1079.9999826 magnetization
augmentation part 54.0108546 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -194890.08840227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1932.77547222
PAW double counting = 377524.71415454 -372500.75599418
entropy T*S EENTRO = -0.06750457
eigenvalues EBANDS = 292559.01457950
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 149575.32710727 eV
energy without entropy = 149575.39461184 energy(sigma->0) = 149575.36085955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
CMBJ = 1.1321
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3617792E+03 (-0.5238827E+06)
number of electron 1080.0000321 magnetization
augmentation part 60.2498444 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -150669.99821644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2249.39042875
PAW double counting = 353067.83211407 -348045.50750533
entropy T*S EENTRO = -0.06270506
eigenvalues EBANDS = 248385.72940296
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 149937.10626492 eV
energy without entropy = 149937.16896998 energy(sigma->0) = 149937.13761745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3505113E+05 (-0.2226102E+06)
number of electron 1079.9999849 magnetization
augmentation part 71.6740522 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -164192.42684912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.14775880
PAW double counting = 309772.85285466 -305530.63240102
entropy T*S EENTRO = -0.06224017
eigenvalues EBANDS = 229802.37467767
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 114885.98088143 eV
energy without entropy = 114886.04312160 energy(sigma->0) = 114886.01200151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4563043E+05 (-0.1969403E+06)
number of electron 1080.0000260 magnetization
augmentation part 70.2865080 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -84790.41778748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.27411322
PAW double counting = 263460.77380667 -259221.76402974
entropy T*S EENTRO = -0.05958651
eigenvalues EBANDS = 104558.02048454
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 69255.55189254 eV
energy without entropy = 69255.61147905 energy(sigma->0) = 69255.58168579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6385013E+04 (-0.2411646E+06)
number of electron 1080.0000236 magnetization
augmentation part 54.5988117 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -108467.87920416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 487.65916997
PAW double counting = 279609.13815134 -275430.15925315
entropy T*S EENTRO = -0.06545603
eigenvalues EBANDS = 121722.11165243
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 62870.53847540 eV
energy without entropy = 62870.60393143 energy(sigma->0) = 62870.57120341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7144552E+05 (-0.6707676E+06)
number of electron 1079.9999901 magnetization
augmentation part 46.4750836 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -158395.75822051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1232.70254382
PAW double counting = 326365.76831961 -322420.72974010
entropy T*S EENTRO = -0.06050222
eigenvalues EBANDS = 242584.41375892
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 134316.05875120 eV
energy without entropy = 134316.11925342 energy(sigma->0) = 134316.08900231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5924933E+05 (-0.6252175E+06)
number of electron 1080.0000284 magnetization
augmentation part 60.5021522 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -228809.86285627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1451.36060996
PAW double counting = 427683.38720288 -423581.17427847
entropy T*S EENTRO = -0.05437183
eigenvalues EBANDS = 371872.00862414
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 193565.38634551 eV
energy without entropy = 193565.44071734 energy(sigma->0) = 193565.41353142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9976465E+05 (-0.1530031E+06)
number of electron 1079.9999962 magnetization
augmentation part 72.4095959 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -125698.60688917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1734.16677747
PAW double counting = 260426.80887286 -256213.08648844
entropy T*S EENTRO = -0.05341905
eigenvalues EBANDS = 168601.77641080
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 93800.73185717 eV
energy without entropy = 93800.78527623 energy(sigma->0) = 93800.75856670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6132852E+05 (-0.8940161E+05)
number of electron 1080.0000149 magnetization
augmentation part 59.4858082 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -58136.69855449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1750.22439189
PAW double counting = 227120.33298500 -222956.22161704
entropy T*S EENTRO = -0.06702326
eigenvalues EBANDS = 39744.90375093
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 32472.21508274 eV
energy without entropy = 32472.28210600 energy(sigma->0) = 32472.24859437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1907188E+05 (-0.2238841E+06)
number of electron 1079.9999931 magnetization
augmentation part 51.0862942 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -103559.06274171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1742.62543056
PAW double counting = 282259.13285606 -278306.58920216
entropy T*S EENTRO = -0.05757204
eigenvalues EBANDS = 104458.32495188
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 51544.09181686 eV
energy without entropy = 51544.14938890 energy(sigma->0) = 51544.12060288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6262602E+05 (-0.6036142E+06)
number of electron 1080.0000259 magnetization
augmentation part 50.2392283 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -134352.29920971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2071.01516695
PAW double counting = 291506.77685763 -287662.48284275
entropy T*S EENTRO = -0.03903992
eigenvalues EBANDS = 197657.43475673
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 114170.11470230 eV
energy without entropy = 114170.15374222 energy(sigma->0) = 114170.13422226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2504443E+05 (-0.2419363E+06)
number of electron 1080.0000145 magnetization
augmentation part 56.6427458 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -187530.09570399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2137.80102538
PAW double counting = 326845.12411272 -322768.03949281
entropy T*S EENTRO = -0.04054396
eigenvalues EBANDS = 275580.06577004
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 139214.54421690 eV
energy without entropy = 139214.58476087 energy(sigma->0) = 139214.56448889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6699934E+05 (-0.1076809E+06)
number of electron 1080.0000118 magnetization
augmentation part 71.2315380 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -97657.40244383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2226.00481467
PAW double counting = 260303.17451760 -256273.58435408
entropy T*S EENTRO = -0.06775462
eigenvalues EBANDS = 118667.32718344
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 72215.20671933 eV
energy without entropy = 72215.27447394 energy(sigma->0) = 72215.24059664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4903530E+05 (-0.7852923E+05)
number of electron 1080.0000111 magnetization
augmentation part 70.8508054 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -64696.55126592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2118.97769456
PAW double counting = 208631.76728590 -204518.17518095
entropy T*S EENTRO = -0.06597919
eigenvalues EBANDS = 36694.22686092
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 23179.90518538 eV
energy without entropy = 23179.97116457 energy(sigma->0) = 23179.93817497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3965190E+04 (-0.5253549E+05)
number of electron 1080.0000086 magnetization
augmentation part 63.0399337 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -65375.40932201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2176.79804300
PAW double counting = 213691.64764673 -209614.56208437
entropy T*S EENTRO = -0.05893641
eigenvalues EBANDS = 33386.57911385
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 19214.71496350 eV
energy without entropy = 19214.77389991 energy(sigma->0) = 19214.74443170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3990159E+04 (-0.8358703E+05)
number of electron 1080.0000159 magnetization
augmentation part 57.0255080 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -63901.32563424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2133.75956526
PAW double counting = 221293.53340321 -217244.16176205
entropy T*S EENTRO = -0.03984773
eigenvalues EBANDS = 35973.40001689
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 23204.87419815 eV
energy without entropy = 23204.91404588 energy(sigma->0) = 23204.89412201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2224097E+05 (-0.9193439E+05)
number of electron 1079.9999908 magnetization
augmentation part 43.1342796 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -88459.87876980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2250.35175153
PAW double counting = 207758.34771481 -203811.79104127
entropy T*S EENTRO = -0.04535999
eigenvalues EBANDS = 82759.12430944
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 45445.84166247 eV
energy without entropy = 45445.88702245 energy(sigma->0) = 45445.86434246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5951497E+05 (-0.2983939E+06)
number of electron 1080.0000070 magnetization
augmentation part 44.9448157 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -131605.65740814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2311.09443626
PAW double counting = 289641.16860213 -285867.53804379
entropy T*S EENTRO = -0.04493004
eigenvalues EBANDS = 185532.06598713
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 104960.81575909 eV
energy without entropy = 104960.86068913 energy(sigma->0) = 104960.83822411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4361168E+05 (-0.2804175E+06)
number of electron 1080.0000023 magnetization
augmentation part 49.2242195 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -188661.62094845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2360.35785232
PAW double counting = 267403.04637307 -263408.79979638
entropy T*S EENTRO = -0.05300637
eigenvalues EBANDS = 285929.83431556
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 148572.50041156 eV
energy without entropy = 148572.55341793 energy(sigma->0) = 148572.52691475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4518016E+05 (-0.1695823E+06)
number of electron 1080.0000335 magnetization
augmentation part 62.7494766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -133030.40862598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2442.35688023
PAW double counting = 286110.90492991 -282137.91576133
entropy T*S EENTRO = -0.04696737
eigenvalues EBANDS = 185057.73224870
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 103392.34421066 eV
energy without entropy = 103392.39117803 energy(sigma->0) = 103392.36769434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5012576E+05 (-0.1203715E+06)
number of electron 1080.0000192 magnetization
augmentation part 66.7429423 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -90009.35600446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2526.99877514
PAW double counting = 225820.02929334 -221774.88690301
entropy T*S EENTRO = -0.04458747
eigenvalues EBANDS = 91754.11396736
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 53266.57970650 eV
energy without entropy = 53266.62429397 energy(sigma->0) = 53266.60200023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1963209E+05 (-0.1605082E+06)
number of electron 1080.0000204 magnetization
augmentation part 64.9743166 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -78534.69507811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2418.66930231
PAW double counting = 238006.96817603 -233923.68844041
entropy T*S EENTRO = -0.05938246
eigenvalues EBANDS = 60717.54964772
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 33634.48656556 eV
energy without entropy = 33634.54594802 energy(sigma->0) = 33634.51625679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6602591E+03 (-0.1267429E+06)
number of electron 1080.0000302 magnetization
augmentation part 52.3050966 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -75111.09872342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.41589607
PAW double counting = 205926.35340560 -201908.05157211
entropy T*S EENTRO = -0.05773014
eigenvalues EBANDS = 56658.94025270
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 32974.22742187 eV
energy without entropy = 32974.28515201 energy(sigma->0) = 32974.25628694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1937149E+05 (-0.2308628E+06)
number of electron 1080.0000223 magnetization
augmentation part 45.8042043 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -94666.47104386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2426.61518419
PAW double counting = 234495.76464526 -230597.49201040
entropy T*S EENTRO = -0.06889760
eigenvalues EBANDS = 95737.63114059
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 52345.71773113 eV
energy without entropy = 52345.78662873 energy(sigma->0) = 52345.75217993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4771706E+05 (-0.4618968E+06)
number of electron 1079.9999902 magnetization
augmentation part 40.3406037 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -131064.53855990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2507.57521253
PAW double counting = 241426.14607018 -237603.82024503
entropy T*S EENTRO = -0.05062189
eigenvalues EBANDS = 179847.75816029
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 100062.77928596 eV
energy without entropy = 100062.82990785 energy(sigma->0) = 100062.80459691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4990484E+05 (-0.5179674E+06)
number of electron 1080.0000188 magnetization
augmentation part 47.5668675 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -187825.18931481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2457.32466950
PAW double counting = 333599.08612945 -329688.19402984
entropy T*S EENTRO = -0.06577526
eigenvalues EBANDS = 286474.91015973
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 149967.61453763 eV
energy without entropy = 149967.68031288 energy(sigma->0) = 149967.64742525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2834077E+05 (-0.2527843E+06)
number of electron 1080.0000322 magnetization
augmentation part 58.4681809 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -150710.46054329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2466.96618772
PAW double counting = 268455.41409648 -264403.24063778
entropy T*S EENTRO = -0.07441872
eigenvalues EBANDS = 220868.50301338
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 121626.84388675 eV
energy without entropy = 121626.91830547 energy(sigma->0) = 121626.88109611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6431253E+05 (-0.1409297E+06)
number of electron 1079.9999983 magnetization
augmentation part 70.5395941 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -94777.25230541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2439.41003330
PAW double counting = 231971.67625586 -227897.91442473
entropy T*S EENTRO = -0.04721522
eigenvalues EBANDS = 100628.74608570
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 57314.31877148 eV
energy without entropy = 57314.36598670 energy(sigma->0) = 57314.34237909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3778366E+05 (-0.3593378E+05)
number of electron 1080.0000030 magnetization
augmentation part 69.1654084 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -62174.24302118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2404.92956216
PAW double counting = 198688.73603687 -194543.20521090
entropy T*S EENTRO = -0.07002932
eigenvalues EBANDS = 30204.76056000
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 19530.65825722 eV
energy without entropy = 19530.72828654 energy(sigma->0) = 19530.69327188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6663749E+04 (-0.5833781E+05)
number of electron 1080.0000224 magnetization
augmentation part 62.3097760 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -57408.25797186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2355.45786553
PAW double counting = 203987.96144281 -199862.89625275
entropy T*S EENTRO = -0.06149926
eigenvalues EBANDS = 18844.98704922
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 12866.90964911 eV
energy without entropy = 12866.97114838 energy(sigma->0) = 12866.94039874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4769188E+04 (-0.6655048E+05)
number of electron 1080.0000037 magnetization
augmentation part 50.7653111 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -64660.69885429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2377.83228388
PAW double counting = 183462.70203268 -179413.91798794
entropy T*S EENTRO = -0.05776430
eigenvalues EBANDS = 30920.51412448
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 17636.09764504 eV
energy without entropy = 17636.15540934 energy(sigma->0) = 17636.12652719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2153903E+05 (-0.1853670E+06)
number of electron 1080.0000285 magnetization
augmentation part 41.1835186 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -72777.66666856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2319.99767122
PAW double counting = 211614.45608801 -207687.55426869
entropy T*S EENTRO = -0.07839515
eigenvalues EBANDS = 60756.22281861
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 39175.12542179 eV
energy without entropy = 39175.20381693 energy(sigma->0) = 39175.16461936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5738073E+05 (-0.6975875E+06)
number of electron 1079.9999731 magnetization
augmentation part 39.6080772 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -139628.74667414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2552.69787707
PAW double counting = 240226.49057537 -236469.43792489
entropy T*S EENTRO = -0.06040785
eigenvalues EBANDS = 184925.20539389
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 96555.85839764 eV
energy without entropy = 96555.91880549 energy(sigma->0) = 96555.88860156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7685811E+05 (-0.7221249E+06)
number of electron 1080.0000115 magnetization
augmentation part 47.6025820 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -197107.92823713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2494.48765476
PAW double counting = 395212.26250509 -391297.95266305
entropy T*S EENTRO = -0.04804894
eigenvalues EBANDS = 319163.43435602
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 173413.97075332 eV
energy without entropy = 173414.01880227 energy(sigma->0) = 173413.99477779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4686088E+05 (-0.1752597E+06)
number of electron 1080.0000429 magnetization
augmentation part 58.2946085 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -162141.09528749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2538.73972988
PAW double counting = 258409.37369099 -254321.08532381
entropy T*S EENTRO = -0.05878095
eigenvalues EBANDS = 237117.47604664
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 126553.08835277 eV
energy without entropy = 126553.14713372 energy(sigma->0) = 126553.11774324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8408428E+05 (-0.6688408E+05)
number of electron 1079.9999858 magnetization
augmentation part 67.0576942 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -79920.10392083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.44099358
PAW double counting = 223419.97024742 -219366.87260735
entropy T*S EENTRO = -0.07043622
eigenvalues EBANDS = 70869.70768002
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 42468.81115739 eV
energy without entropy = 42468.88159360 energy(sigma->0) = 42468.84637549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2107558E+05 (-0.7786967E+05)
number of electron 1080.0000098 magnetization
augmentation part 59.9985602 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -60163.52403172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2457.80795219
PAW double counting = 200482.41908853 -196373.98287245
entropy T*S EENTRO = -0.05267403
eigenvalues EBANDS = 30040.85366224
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 21393.23090807 eV
energy without entropy = 21393.28358210 energy(sigma->0) = 21393.25724509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1461469E+05 (-0.1561013E+06)
number of electron 1079.9999826 magnetization
augmentation part 47.6352808 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -86248.49203345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2473.03986967
PAW double counting = 198205.88574697 -194203.21458194
entropy T*S EENTRO = -0.08328177
eigenvalues EBANDS = 70831.02572566
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 36007.91959837 eV
energy without entropy = 36008.00288014 energy(sigma->0) = 36007.96123925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4004126E+05 (-0.4812302E+06)
number of electron 1080.0000165 magnetization
augmentation part 46.3923199 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -104915.28975727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.91913230
PAW double counting = 255373.18573414 -251533.85726435
entropy T*S EENTRO = -0.04290490
eigenvalues EBANDS = 129609.57680664
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 76049.17891518 eV
energy without entropy = 76049.22182008 energy(sigma->0) = 76049.20036763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4491358E+05 (-0.2459406E+06)
number of electron 1079.9999817 magnetization
augmentation part 43.5015404 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -165861.63244282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.49007169
PAW double counting = 257059.37784001 -253101.65030739
entropy T*S EENTRO = -0.05538339
eigenvalues EBANDS = 235349.48934419
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 120962.75914628 eV
energy without entropy = 120962.81452966 energy(sigma->0) = 120962.78683797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1627376E+04 (-0.3094321E+06)
number of electron 1080.0000180 magnetization
augmentation part 55.3482766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -142245.01919628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2634.87889350
PAW double counting = 319123.03743365 -315248.39620749
entropy T*S EENTRO = -0.08398897
eigenvalues EBANDS = 210121.20958646
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 119335.38267194 eV
energy without entropy = 119335.46666092 energy(sigma->0) = 119335.42466643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3550536E+05 (-0.3468110E+06)
number of electron 1080.0000466 magnetization
augmentation part 53.6744728 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -126344.87490293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2556.70122721
PAW double counting = 235020.07268977 -230938.11827926
entropy T*S EENTRO = -0.04959698
eigenvalues EBANDS = 158586.59819760
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 83830.02248891 eV
energy without entropy = 83830.07208588 energy(sigma->0) = 83830.04728739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2443768E+05 (-0.9856093E+05)
number of electron 1080.0000263 magnetization
augmentation part 52.8328132 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -97629.77716210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2633.19659870
PAW double counting = 231429.28188691 -227491.97346871
entropy T*S EENTRO = -0.07714801
eigenvalues EBANDS = 105501.93415935
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 59392.33996267 eV
energy without entropy = 59392.41711068 energy(sigma->0) = 59392.37853668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1388518E+05 (-0.3739649E+06)
number of electron 1080.0000093 magnetization
augmentation part 43.4077264 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -106305.21497226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2560.70738479
PAW double counting = 225266.72592717 -221336.55936780
entropy T*S EENTRO = -0.06307717
eigenvalues EBANDS = 128142.20577491
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 73277.51514429 eV
energy without entropy = 73277.57822146 energy(sigma->0) = 73277.54668288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4178720E+05 (-0.3735714E+06)
number of electron 1080.0000205 magnetization
augmentation part 46.3652077 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -157888.99344859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2664.77045948
PAW double counting = 311264.13746145 -307483.02292505
entropy T*S EENTRO = -0.06435871
eigenvalues EBANDS = 221558.16106898
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 115064.71708460 eV
energy without entropy = 115064.78144331 energy(sigma->0) = 115064.74926395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9102471E+04 (-0.3376082E+06)
number of electron 1080.0000185 magnetization
augmentation part 50.8548093 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -153111.41905384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2524.15280696
PAW double counting = 274727.95140476 -270748.64028665
entropy T*S EENTRO = -0.04119604
eigenvalues EBANDS = 225825.48011216
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 124167.18817016 eV
energy without entropy = 124167.22936620 energy(sigma->0) = 124167.20876818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4332476E+05 (-0.1379579E+06)
number of electron 1080.0000101 magnetization
augmentation part 56.9808772 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -123313.88011438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2690.99515523
PAW double counting = 244792.35721408 -240873.89905046
entropy T*S EENTRO = -0.07025838
eigenvalues EBANDS = 152597.16449119
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 80842.42404511 eV
energy without entropy = 80842.49430349 energy(sigma->0) = 80842.45917430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3121620E+05 (-0.1124259E+06)
number of electron 1079.9999901 magnetization
augmentation part 53.7814885 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -83013.27760232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2550.51269754
PAW double counting = 216332.32910125 -212332.44751968
entropy T*S EENTRO = -0.06280134
eigenvalues EBANDS = 81139.45320509
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 49626.22716899 eV
energy without entropy = 49626.28997033 energy(sigma->0) = 49626.25856966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1853989E+05 (-0.2820805E+06)
number of electron 1080.0000169 magnetization
augmentation part 45.4737924 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -111698.94842569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2598.40851592
PAW double counting = 269946.97128945 -266053.72155607
entropy T*S EENTRO = -0.04251254
eigenvalues EBANDS = 128423.74363925
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 68166.11820701 eV
energy without entropy = 68166.16071955 energy(sigma->0) = 68166.13946328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3255746E+05 (-0.2231098E+06)
number of electron 1079.9999905 magnetization
augmentation part 48.0575669 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -140585.41786788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2736.06786693
PAW double counting = 244905.39241859 -241111.42279857
entropy T*S EENTRO = -0.05461483
eigenvalues EBANDS = 189829.27536817
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 100723.58002020 eV
energy without entropy = 100723.63463504 energy(sigma->0) = 100723.60732762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1158510E+05 (-0.4109289E+06)
number of electron 1080.0000250 magnetization
augmentation part 52.1425699 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -141746.79431032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2613.81110607
PAW double counting = 290940.49524748 -286954.70055693
entropy T*S EENTRO = -0.04645409
eigenvalues EBANDS = 202506.19631278
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 112308.68072973 eV
energy without entropy = 112308.72718382 energy(sigma->0) = 112308.70395678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2269221E+05 (-0.1227643E+06)
number of electron 1080.0000369 magnetization
augmentation part 49.1573854 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -131538.20981183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2664.34855618
PAW double counting = 239128.79248775 -235127.19393286
entropy T*S EENTRO = -0.09176763
eigenvalues EBANDS = 169539.05308531
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 89616.47147595 eV
energy without entropy = 89616.56324359 energy(sigma->0) = 89616.51735977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1426246E+05 (-0.5256453E+06)
number of electron 1080.0000102 magnetization
augmentation part 51.6206457 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -107535.47506025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2609.08324650
PAW double counting = 258138.92755460 -254281.94350278
entropy T*S EENTRO = -0.08560600
eigenvalues EBANDS = 131473.78803249
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 75354.01604842 eV
energy without entropy = 75354.10165441 energy(sigma->0) = 75354.05885142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2279059E+05 (-0.5491145E+06)
number of electron 1079.9999856 magnetization
augmentation part 42.5730100 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -139395.85010447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2733.51937533
PAW double counting = 244022.14898446 -240076.07925677
entropy T*S EENTRO = -0.04191914
eigenvalues EBANDS = 185911.22736172
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 98144.60829977 eV
energy without entropy = 98144.65021891 energy(sigma->0) = 98144.62925934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2524457E+05 (-0.3037844E+06)
number of electron 1080.0000356 magnetization
augmentation part 49.3284117 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -155667.12198804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2696.26463736
PAW double counting = 314194.07406443 -310414.16473507
entropy T*S EENTRO = -0.04740551
eigenvalues EBANDS = 227630.44094488
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 123389.17854991 eV
energy without entropy = 123389.22595542 energy(sigma->0) = 123389.20225267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1447349E+05 (-0.1701340E+06)
number of electron 1080.0000317 magnetization
augmentation part 53.6860787 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -145724.09714418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2623.61737731
PAW double counting = 265720.90260465 -261730.14623312
entropy T*S EENTRO = -0.06303995
eigenvalues EBANDS = 203075.73124694
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 108915.68799158 eV
energy without entropy = 108915.75103153 energy(sigma->0) = 108915.71951155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4667467E+05 (-0.1272230E+06)
number of electron 1080.0000076 magnetization
augmentation part 63.3753366 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -101155.94373298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2688.46257906
PAW double counting = 244468.83921263 -240549.41518417
entropy T*S EENTRO = -0.04618512
eigenvalues EBANDS = 111839.40833883
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 62241.01571891 eV
energy without entropy = 62241.06190404 energy(sigma->0) = 62241.03881148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2313756E+05 (-0.1230194E+06)
number of electron 1079.9999896 magnetization
augmentation part 54.5316600 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -76079.67728154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2635.89306583
PAW double counting = 210436.65887015 -206401.78033628
entropy T*S EENTRO = -0.06188419
eigenvalues EBANDS = 63562.68338244
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 39103.45906097 eV
energy without entropy = 39103.52094516 energy(sigma->0) = 39103.49000307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1669218E+05 (-0.3252345E+06)
number of electron 1079.9999961 magnetization
augmentation part 45.7064322 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -105608.01845529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2609.74952254
PAW double counting = 260713.53008152 -256836.49448211
entropy T*S EENTRO = -0.05308659
eigenvalues EBANDS = 109967.20541006
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 55795.63773802 eV
energy without entropy = 55795.69082461 energy(sigma->0) = 55795.66428131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3739632E+05 (-0.2217379E+06)
number of electron 1080.0000089 magnetization
augmentation part 45.0925404 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -122268.01103622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2679.80616487
PAW double counting = 259561.61053770 -255759.71272475
entropy T*S EENTRO = -0.04110837
eigenvalues EBANDS = 164028.58712983
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 93191.95453033 eV
energy without entropy = 93191.99563870 energy(sigma->0) = 93191.97508451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2807982E+05 (-0.2556384E+06)
number of electron 1080.0000199 magnetization
augmentation part 47.9845146 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -163096.68095433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2633.15516077
PAW double counting = 309658.10323777 -305732.95683971
entropy T*S EENTRO = -0.05059278
eigenvalues EBANDS = 232860.46448944
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 121271.77153106 eV
energy without entropy = 121271.82212384 energy(sigma->0) = 121271.79682745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1772598E+05 (-0.2004434E+06)
number of electron 1080.0000229 magnetization
augmentation part 52.5410377 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -133527.75943554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2695.37994673
PAW double counting = 252682.81512559 -248754.45736424
entropy T*S EENTRO = -0.06633806
eigenvalues EBANDS = 185500.13626329
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 103545.79148853 eV
energy without entropy = 103545.85782659 energy(sigma->0) = 103545.82465756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2284811E+05 (-0.2933684E+06)
number of electron 1080.0000356 magnetization
augmentation part 49.8109079 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -118501.28110452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2627.19587463
PAW double counting = 260015.48599818 -256033.44349373
entropy T*S EENTRO = -0.06221650
eigenvalues EBANDS = 147640.05989490
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 80697.67837691 eV
energy without entropy = 80697.74059341 energy(sigma->0) = 80697.70948516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1164569E+04 (-0.2184767E+06)
number of electron 1080.0000025 magnetization
augmentation part 44.0026973 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -124060.75199261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2786.10125357
PAW double counting = 243636.99220722 -239799.73042411
entropy T*S EENTRO = -0.04038190
eigenvalues EBANDS = 154349.97071806
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 81862.24709113 eV
energy without entropy = 81862.28747303 energy(sigma->0) = 81862.26728208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3176903E+05 (-0.3588870E+06)
number of electron 1080.0000180 magnetization
augmentation part 45.3088990 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -142588.81874959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2731.03139034
PAW double counting = 305659.34691536 -301884.78601153
entropy T*S EENTRO = -0.05812529
eigenvalues EBANDS = 204764.81151351
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 113631.27222169 eV
energy without entropy = 113631.33034697 energy(sigma->0) = 113631.30128433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1904629E+05 (-0.3382335E+06)
number of electron 1079.9999887 magnetization
augmentation part 44.7706309 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -176445.58932384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2642.35366095
PAW double counting = 289064.72394917 -285105.13189226
entropy T*S EENTRO = -0.03674026
eigenvalues EBANDS = 257571.53220383
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 132677.55801806 eV
energy without entropy = 132677.59475831 energy(sigma->0) = 132677.57638819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3152555E+05 (-0.2001346E+06)
number of electron 1080.0000154 magnetization
augmentation part 55.8073960 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -126784.66568657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2698.98962417
PAW double counting = 288534.87588761 -284700.24302760
entropy T*S EENTRO = -0.08201453
eigenvalues EBANDS = 176453.36125479
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 101152.00885764 eV
energy without entropy = 101152.09087217 energy(sigma->0) = 101152.04986490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3665275E+05 (-0.2331664E+06)
number of electron 1079.9999969 magnetization
augmentation part 57.7960443 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -108890.37854329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2676.39135434
PAW double counting = 232096.87050679 -228142.54649704
entropy T*S EENTRO = -0.03691593
eigenvalues EBANDS = 121809.28107344
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 64499.26342520 eV
energy without entropy = 64499.30034114 energy(sigma->0) = 64499.28188317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1066959E+05 (-0.1985116E+06)
number of electron 1080.0000137 magnetization
augmentation part 50.2722889 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -91969.17928286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2658.56225889
PAW double counting = 267188.25495371 -263250.24856348
entropy T*S EENTRO = -0.09352189
eigenvalues EBANDS = 94252.59470543
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 53829.67470125 eV
energy without entropy = 53829.76822315 energy(sigma->0) = 53829.72146220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2165746E+05 (-0.3764308E+06)
number of electron 1079.9999814 magnetization
augmentation part 42.7954231 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -119331.30924942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2740.06940934
PAW double counting = 233199.13135949 -229414.49690563
entropy T*S EENTRO = -0.07888059
eigenvalues EBANDS = 143344.10856827
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 75487.13720565 eV
energy without entropy = 75487.21608624 energy(sigma->0) = 75487.17664594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3792382E+05 (-0.7089952E+06)
number of electron 1080.0000085 magnetization
augmentation part 47.5576766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -145202.91743064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2681.81867145
PAW double counting = 315635.81417130 -311824.15599290
entropy T*S EENTRO = -0.06327785
eigenvalues EBANDS = 207170.74496789
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 113410.95305201 eV
energy without entropy = 113411.01632986 energy(sigma->0) = 113410.98469093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4610457E+04 (-0.4523644E+06)
number of electron 1080.0000138 magnetization
augmentation part 49.9351476 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -154130.38296666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2686.38221021
PAW double counting = 261927.94945237 -257976.46211782
entropy T*S EENTRO = -0.05388019
eigenvalues EBANDS = 220564.25959357
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 118021.41043930 eV
energy without entropy = 118021.46431949 energy(sigma->0) = 118021.43737940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2762913E+05 (-0.2738003E+06)
number of electron 1080.0000282 magnetization
augmentation part 51.5888945 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -126962.68719079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2696.46533415
PAW double counting = 280048.77022221 -276115.64194646
entropy T*S EENTRO = -0.03296680
eigenvalues EBANDS = 165775.70300997
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 90392.28309438 eV
energy without entropy = 90392.31606118 energy(sigma->0) = 90392.29957778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8497302E+04 (-0.2091669E+06)
number of electron 1080.0000168 magnetization
augmentation part 52.1332804 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -119473.93100854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2759.50306457
PAW double counting = 250811.88094917 -246934.75026969
entropy T*S EENTRO = -0.06966198
eigenvalues EBANDS = 149782.58351729
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 81894.98083148 eV
energy without entropy = 81895.05049346 energy(sigma->0) = 81895.01566247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7084265E+04 (-0.2373554E+06)
number of electron 1080.0000302 magnetization
augmentation part 50.7357063 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -126539.54046069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2809.71370334
PAW double counting = 277266.71016654 -273385.06750739
entropy T*S EENTRO = -0.06102730
eigenvalues EBANDS = 163877.77163617
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 88979.24542148 eV
energy without entropy = 88979.30644878 energy(sigma->0) = 88979.27593513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5099842E+04 (-0.2136655E+06)
number of electron 1080.0000077 magnetization
augmentation part 46.7893037 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -126086.80854343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2716.20162553
PAW double counting = 258312.33962779 -254427.93596888
entropy T*S EENTRO = -0.04737666
eigenvalues EBANDS = 158415.94063778
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 83879.40389699 eV
energy without entropy = 83879.45127365 energy(sigma->0) = 83879.42758532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5734975E+03 (-0.2837837E+06)
number of electron 1080.0000455 magnetization
augmentation part 49.2763094 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -116399.79219264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2717.00480064
PAW double counting = 269069.05663416 -265262.23084631
entropy T*S EENTRO = -0.05436189
eigenvalues EBANDS = 148232.18784936
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 83305.90641404 eV
energy without entropy = 83305.96077593 energy(sigma->0) = 83305.93359499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1193910E+05 (-0.2905154E+06)
number of electron 1079.9999867 magnetization
augmentation part 44.0721157 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -137242.72704866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2757.68733644
PAW double counting = 261291.83265036 -257415.93342058
entropy T*S EENTRO = -0.04468023
eigenvalues EBANDS = 180904.47031691
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 95245.00301808 eV
energy without entropy = 95245.04769831 energy(sigma->0) = 95245.02535820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1756331E+05 (-0.2837179E+06)
number of electron 1080.0000122 magnetization
augmentation part 47.0283158 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -146064.61642611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2740.04872366
PAW double counting = 316270.55288924 -312457.61771426
entropy T*S EENTRO = -0.06222201
eigenvalues EBANDS = 207370.26488727
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 112808.31522505 eV
energy without entropy = 112808.37744706 energy(sigma->0) = 112808.34633606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3217444E+04 (-0.2008144E+06)
number of electron 1080.0000055 magnetization
augmentation part 48.9838076 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -146044.91175234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2701.91776634
PAW double counting = 263839.82244011 -259905.56181182
entropy T*S EENTRO = -0.06857432
eigenvalues EBANDS = 204049.93893118
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 109590.87089695 eV
energy without entropy = 109590.93947127 energy(sigma->0) = 109590.90518411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3060697E+05 (-0.2836823E+06)
number of electron 1080.0000178 magnetization
augmentation part 54.2785421 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -115674.34305519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2647.29986383
PAW double counting = 279711.45432762 -275847.14459439
entropy T*S EENTRO = -0.05258980
eigenvalues EBANDS = 143196.97951897
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 78983.90503201 eV
energy without entropy = 78983.95762181 energy(sigma->0) = 78983.93132691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1266745E+05 (-0.1351230E+06)
number of electron 1080.0000035 magnetization
augmentation part 49.6234507 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -105550.61696509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2732.14775454
PAW double counting = 227391.10767049 -223479.49237088
entropy T*S EENTRO = -0.05560685
eigenvalues EBANDS = 120273.63609814
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 66316.45714290 eV
energy without entropy = 66316.51274975 energy(sigma->0) = 66316.48494632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1094601E+05 (-0.2973246E+06)
number of electron 1080.0000086 magnetization
augmentation part 43.6872335 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -118005.81312451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2736.06856769
PAW double counting = 292542.92536949 -288757.16063516
entropy T*S EENTRO = -0.04428573
eigenvalues EBANDS = 143796.77878975
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 77262.47090591 eV
energy without entropy = 77262.51519164 energy(sigma->0) = 77262.49304878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3389376E+05 (-0.2807962E+06)
number of electron 1080.0000004 magnetization
augmentation part 43.0906673 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -145389.54449610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2736.91679300
PAW double counting = 265329.36892813 -261533.16346378
entropy T*S EENTRO = -0.05047784
eigenvalues EBANDS = 205062.96526395
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 111156.22628495 eV
energy without entropy = 111156.27676279 energy(sigma->0) = 111156.25152387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1887352E+05 (-0.3012237E+06)
number of electron 1080.0000222 magnetization
augmentation part 47.8763526 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -169566.77367897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2740.63983765
PAW double counting = 330457.12748523 -326591.26018670
entropy T*S EENTRO = -0.04482059
eigenvalues EBANDS = 248040.33340026
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 130029.74392513 eV
energy without entropy = 130029.78874572 energy(sigma->0) = 130029.76633542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2737540E+05 (-0.1733630E+06)
number of electron 1080.0000298 magnetization
augmentation part 54.2103944 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -128472.88434240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2691.88618057
PAW double counting = 276255.49046494 -272292.22493374
entropy T*S EENTRO = -0.06851105
eigenvalues EBANDS = 179522.39706285
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 102654.34715712 eV
energy without entropy = 102654.41566817 energy(sigma->0) = 102654.38141265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4158926E+05 (-0.1433246E+06)
number of electron 1080.0000149 magnetization
augmentation part 62.5805385 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -107232.48902572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2648.53906715
PAW double counting = 250924.22402442 -246955.00287256
entropy T*S EENTRO = -0.05705166
eigenvalues EBANDS = 116730.16083349
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 61065.09106122 eV
energy without entropy = 61065.14811288 energy(sigma->0) = 61065.11958705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1760062E+05 (-0.1728972E+06)
number of electron 1080.0000226 magnetization
augmentation part 52.8501043 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -80215.35552130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2638.31522819
PAW double counting = 223400.63503851 -219370.72998879
entropy T*S EENTRO = -0.05115599
eigenvalues EBANDS = 72061.94063014
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 43464.47588058 eV
energy without entropy = 43464.52703657 energy(sigma->0) = 43464.50145858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1703840E+05 (-0.2359782E+06)
number of electron 1080.0000195 magnetization
augmentation part 44.4864803 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -105521.35311970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2694.29078596
PAW double counting = 256876.98999366 -253026.09090945
entropy T*S EENTRO = -0.05810908
eigenvalues EBANDS = 114529.36665019
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 60502.87979017 eV
energy without entropy = 60502.93789925 energy(sigma->0) = 60502.90884471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4732373E+05 (-0.3459804E+06)
number of electron 1079.9999811 magnetization
augmentation part 41.9505200 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -141314.35447180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2696.19550366
PAW double counting = 286892.54983485 -283057.15569192
entropy T*S EENTRO = -0.05570797
eigenvalues EBANDS = 197659.71006108
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 107826.61467228 eV
energy without entropy = 107826.67038025 energy(sigma->0) = 107826.64252627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3295491E+05 (-0.3005656E+06)
number of electron 1080.0000223 magnetization
augmentation part 49.7261468 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -177920.99075877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2707.14906152
PAW double counting = 328328.43857524 -324420.10255067
entropy T*S EENTRO = -0.05118402
eigenvalues EBANDS = 267137.35622893
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 140781.52239378 eV
energy without entropy = 140781.57357780 energy(sigma->0) = 140781.54798579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3605693E+05 (-0.2377666E+06)
number of electron 1080.0000199 magnetization
augmentation part 51.3073570 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -136892.88748579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2724.37924235
PAW double counting = 288130.19356420 -284131.47081705
entropy T*S EENTRO = -0.09016689
eigenvalues EBANDS = 189944.70445846
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 104724.59532363 eV
energy without entropy = 104724.68549052 energy(sigma->0) = 104724.64040707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2964935E+05 (-0.2888416E+06)
number of electron 1079.9999987 magnetization
augmentation part 51.3839685 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -113598.99152828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2699.14171858
PAW double counting = 263396.73398040 -259455.64196240
entropy T*S EENTRO = -0.05421337
eigenvalues EBANDS = 137084.36794583
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 75075.24753273 eV
energy without entropy = 75075.30174610 energy(sigma->0) = 75075.27463941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6284780E+04 (-0.1831826E+06)
number of electron 1079.9999673 magnetization
augmentation part 46.0594828 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -120317.66399578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2873.15125412
PAW double counting = 239685.09826575 -235838.40954133
entropy T*S EENTRO = -0.05470201
eigenvalues EBANDS = 150008.17832213
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 81360.02763702 eV
energy without entropy = 81360.08233904 energy(sigma->0) = 81360.05498803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3224032E+05 (-0.4110432E+06)
number of electron 1080.0000167 magnetization
augmentation part 46.6879753 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -150098.87680863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2752.99601099
PAW double counting = 376150.01178292 -372342.97137497
entropy T*S EENTRO = -0.03839710
eigenvalues EBANDS = 212189.51068181
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 113600.34313560 eV
energy without entropy = 113600.38153270 energy(sigma->0) = 113600.36233415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1481140E+05 (-0.2563150E+06)
number of electron 1080.0000123 magnetization
augmentation part 49.1038140 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -166911.88135479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2741.90798650
PAW double counting = 282230.44634914 -278242.80449981
entropy T*S EENTRO = -0.05300385
eigenvalues EBANDS = 243644.38142780
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 128411.73905723 eV
energy without entropy = 128411.79206108 energy(sigma->0) = 128411.76555916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3866667E+05 (-0.9784389E+05)
number of electron 1080.0000287 magnetization
augmentation part 57.3108180 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -121468.73215759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2715.38274586
PAW double counting = 284889.07599023 -280924.62506029
entropy T*S EENTRO = -0.09489406
eigenvalues EBANDS = 159584.29745977
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 89745.07351963 eV
energy without entropy = 89745.16841369 energy(sigma->0) = 89745.12096666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3234917E+05 (-0.3670724E+06)
number of electron 1080.0000246 magnetization
augmentation part 54.3120727 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -96151.69455829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2749.58743947
PAW double counting = 231738.14989183 -227781.74636305
entropy T*S EENTRO = -0.05162694
eigenvalues EBANDS = 101891.97087477
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 57395.89993616 eV
energy without entropy = 57395.95156310 energy(sigma->0) = 57395.92574963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9700015E+04 (-0.2593930E+06)
number of electron 1080.0000144 magnetization
augmentation part 47.2718459 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -109672.21304259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2830.88677979
PAW double counting = 307953.31649658 -304097.76694220
entropy T*S EENTRO = -0.07798925
eigenvalues EBANDS = 125132.01615982
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 67095.91536995 eV
energy without entropy = 67095.99335920 energy(sigma->0) = 67095.95436458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3779751E+05 (-0.5962313E+06)
number of electron 1079.9999733 magnetization
augmentation part 41.7148395 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -142127.29941979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2767.06979573
PAW double counting = 277759.73978788 -273882.09227156
entropy T*S EENTRO = -0.07055241
eigenvalues EBANDS = 195426.35965096
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 104893.42709946 eV
energy without entropy = 104893.49765187 energy(sigma->0) = 104893.46237566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3603682E+05 (-0.3884591E+06)
number of electron 1080.0000309 magnetization
augmentation part 49.9284637 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -175078.72700420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2733.16575028
PAW double counting = 351060.77739221 -347186.00705386
entropy T*S EENTRO = -0.09006896
eigenvalues EBANDS = 264451.38083238
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 140930.24690987 eV
energy without entropy = 140930.33697884 energy(sigma->0) = 140930.29194436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3669368E+05 (-0.3601077E+06)
number of electron 1080.0000284 magnetization
augmentation part 54.5386801 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -139512.83030815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2685.81412358
PAW double counting = 276480.53762878 -272452.17075821
entropy T*S EENTRO = -0.05542308
eigenvalues EBANDS = 192085.57644987
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 104236.56461240 eV
energy without entropy = 104236.62003548 energy(sigma->0) = 104236.59232394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4762750E+05 (-0.1218796E+06)
number of electron 1079.9999924 magnetization
augmentation part 57.2451154 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -93689.66082415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2724.20817151
PAW double counting = 248497.08655549 -244549.31341934
entropy T*S EENTRO = -0.07152464
eigenvalues EBANDS = 98677.07016531
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 56609.06277122 eV
energy without entropy = 56609.13429586 energy(sigma->0) = 56609.09853354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4344683E+04 (-0.2002038E+06)
number of electron 1079.9999779 magnetization
augmentation part 49.0214526 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -94831.92298271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2740.54682602
PAW double counting = 224753.55629066 -220809.92669588
entropy T*S EENTRO = -0.07192365
eigenvalues EBANDS = 95462.47004123
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 52264.37950017 eV
energy without entropy = 52264.45142381 energy(sigma->0) = 52264.41546199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3306794E+05 (-0.4926587E+06)
number of electron 1080.0000101 magnetization
augmentation part 46.9849352 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -122341.92002826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2765.30550255
PAW double counting = 311444.13493531 -307634.83104064
entropy T*S EENTRO = -0.06061704
eigenvalues EBANDS = 156149.96985600
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 85332.31484680 eV
energy without entropy = 85332.37546384 energy(sigma->0) = 85332.34515532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4559052E+05 (-0.3712669E+06)
number of electron 1079.9999946 magnetization
augmentation part 44.5196281 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -173335.63090953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2704.54736190
PAW double counting = 291031.60360509 -287051.69863371
entropy T*S EENTRO = -0.04955179
eigenvalues EBANDS = 252624.34699687
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 130922.83534907 eV
energy without entropy = 130922.88490087 energy(sigma->0) = 130922.86012497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1120226E+05 (-0.2368659E+06)
number of electron 1080.0000184 magnetization
augmentation part 55.1804838 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -146320.37964768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2714.28732263
PAW double counting = 311466.70623238 -307517.34361243
entropy T*S EENTRO = -0.04502090
eigenvalues EBANDS = 214427.62492525
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 119720.57321385 eV
energy without entropy = 119720.61823475 energy(sigma->0) = 119720.59572430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3814335E+05 (-0.1231983E+06)
number of electron 1080.0000446 magnetization
augmentation part 53.5316197 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -120329.04005473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2763.70360557
PAW double counting = 241914.54179433 -237872.09160618
entropy T*S EENTRO = -0.06130335
eigenvalues EBANDS = 150150.42237211
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 81577.21863568 eV
energy without entropy = 81577.27993904 energy(sigma->0) = 81577.24928736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1619623E+05 (-0.1643519E+06)
number of electron 1080.0000194 magnetization
augmentation part 50.6675781 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -104088.75285294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2771.46987735
PAW double counting = 261398.26371449 -257502.07422162
entropy T*S EENTRO = -0.06233616
eigenvalues EBANDS = 117852.41676560
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 65380.98952504 eV
energy without entropy = 65381.05186119 energy(sigma->0) = 65381.02069311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1602049E+05 (-0.2925900E+06)
number of electron 1079.9999941 magnetization
augmentation part 43.8698099 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -122014.92350045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2774.93033038
PAW double counting = 257807.03686539 -253950.11928010
entropy T*S EENTRO = -0.04943640
eigenvalues EBANDS = 151834.88851359
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 81401.47813815 eV
energy without entropy = 81401.52757455 energy(sigma->0) = 81401.50285635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2791553E+05 (-0.5295188E+06)
number of electron 1080.0000376 magnetization
augmentation part 49.5421031 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -144365.93115721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2761.12379361
PAW double counting = 307454.49785808 -303635.52358021
entropy T*S EENTRO = -0.05497759
eigenvalues EBANDS = 202153.15953481
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 109317.00455817 eV
energy without entropy = 109317.05953576 energy(sigma->0) = 109317.03204697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9334553E+04 (-0.2932778E+06)
number of electron 1079.9999935 magnetization
augmentation part 49.2829001 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -157850.37108989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2770.03020414
PAW double counting = 290986.47641360 -287013.78236897
entropy T*S EENTRO = -0.04154834
eigenvalues EBANDS = 224809.53174869
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 118651.55747547 eV
energy without entropy = 118651.59902381 energy(sigma->0) = 118651.57824964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1855719E+05 (-0.2306591E+06)
number of electron 1080.0000293 magnetization
augmentation part 55.2772832 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -132217.57014256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2799.06470331
PAW double counting = 293000.01787319 -289068.94054649
entropy T*S EENTRO = -0.05254570
eigenvalues EBANDS = 180632.10661215
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 100094.36449675 eV
energy without entropy = 100094.41704245 energy(sigma->0) = 100094.39076960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1977507E+05 (-0.1317888E+06)
number of electron 1079.9999834 magnetization
augmentation part 49.0126608 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -122065.43895350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2766.36826613
PAW double counting = 237704.23036527 -233717.62339317
entropy T*S EENTRO = -0.06676184
eigenvalues EBANDS = 150682.08520891
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 80319.29649343 eV
energy without entropy = 80319.36325527 energy(sigma->0) = 80319.32987435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2067577E+04 (-0.3316834E+06)
number of electron 1080.0000070 magnetization
augmentation part 46.3097341 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -111442.36862769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2658.28913489
PAW double counting = 291610.58486794 -287768.29787406
entropy T*S EENTRO = -0.06032262
eigenvalues EBANDS = 138243.85144304
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 78251.71972777 eV
energy without entropy = 78251.78005039 energy(sigma->0) = 78251.74988908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1655061E+05 (-0.1940160E+06)
number of electron 1079.9999723 magnetization
augmentation part 42.1620458 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -140706.77303409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2765.01562066
PAW double counting = 244290.27393355 -240485.89844228
entropy T*S EENTRO = -0.05994064
eigenvalues EBANDS = 183990.04184799
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 94802.32714871 eV
energy without entropy = 94802.38708935 energy(sigma->0) = 94802.35711903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2337365E+05 (-0.5394198E+06)
number of electron 1080.0000103 magnetization
augmentation part 45.6369077 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -142833.24973737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2709.05042138
PAW double counting = 336131.94574210 -332376.09149529
entropy T*S EENTRO = -0.07009692
eigenvalues EBANDS = 209594.65215187
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 118175.97468753 eV
energy without entropy = 118176.04478445 energy(sigma->0) = 118176.00973599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7965601E+04 (-0.5634432E+06)
number of electron 1080.0000027 magnetization
augmentation part 49.8285084 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -153444.69879350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2722.67896454
PAW double counting = 273960.00111913 -270051.53173975
entropy T*S EENTRO = -0.08690600
eigenvalues EBANDS = 212074.26632512
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 110210.37332410 eV
energy without entropy = 110210.46023010 energy(sigma->0) = 110210.41677710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3769335E+05 (-0.2498788E+06)
number of electron 1080.0000357 magnetization
augmentation part 57.0166527 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -109353.18979157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2701.12850191
PAW double counting = 277877.08535848 -274022.18003234
entropy T*S EENTRO = -0.05045851
eigenvalues EBANDS = 130364.53765917
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 72517.02233515 eV
energy without entropy = 72517.07279365 energy(sigma->0) = 72517.04756440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7408753E+04 (-0.1239534E+06)
number of electron 1080.0000115 magnetization
augmentation part 49.4086194 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -102026.20350536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2771.82039641
PAW double counting = 230420.65340857 -226447.27056568
entropy T*S EENTRO = -0.03049697
eigenvalues EBANDS = 115439.59259608
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 65108.26941699 eV
energy without entropy = 65108.29991396 energy(sigma->0) = 65108.28466547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2581498E+05 (-0.1506203E+06)
number of electron 1080.0000053 magnetization
augmentation part 43.8469324 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -135517.09864113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2902.36092035
PAW double counting = 303088.70673422 -299290.47069875
entropy T*S EENTRO = -0.06891031
eigenvalues EBANDS = 174790.05172728
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 90923.24709049 eV
energy without entropy = 90923.31600080 energy(sigma->0) = 90923.28154564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4286890E+05 (-0.6623108E+06)
number of electron 1080.0000071 magnetization
augmentation part 45.0972982 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -159832.96321369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2761.60589487
PAW double counting = 318756.73972192 -314922.55212983
entropy T*S EENTRO = -0.05951596
eigenvalues EBANDS = 242079.65876954
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 133792.14767799 eV
energy without entropy = 133792.20719395 energy(sigma->0) = 133792.17743597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8080957E+04 (-0.2269256E+06)
number of electron 1080.0000246 magnetization
augmentation part 56.3398264 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -170509.33115082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2684.41965891
PAW double counting = 305596.80769082 -301604.36693920
entropy T*S EENTRO = -0.04929989
eigenvalues EBANDS = 244593.99366420
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 125711.19095343 eV
energy without entropy = 125711.24025332 energy(sigma->0) = 125711.21560338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6510778E+05 (-0.9060351E+05)
number of electron 1080.0000057 magnetization
augmentation part 61.8010413 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -89424.93962865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2648.29969497
PAW double counting = 255465.73257844 -251435.66470344
entropy T*S EENTRO = -0.05135128
eigenvalues EBANDS = 98400.30213650
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 60603.40832342 eV
energy without entropy = 60603.45967470 energy(sigma->0) = 60603.43399906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 150) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3033894E+05 (-0.7134123E+05)
number of electron 1079.9999883 magnetization
augmentation part 62.3756557 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -78987.14660303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2619.42579249
PAW double counting = 216283.76692240 -212237.23114901
entropy T*S EENTRO = -0.06452169
eigenvalues EBANDS = 57635.97820947
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 30264.46936653 eV
energy without entropy = 30264.53388822 energy(sigma->0) = 30264.50162738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 151) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5825573E+04 (-0.2248951E+06)
number of electron 1080.0000274 magnetization
augmentation part 44.9232392 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -74938.25604955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2636.49581153
PAW double counting = 218997.42790225 -214979.31880782
entropy T*S EENTRO = -0.06534798
eigenvalues EBANDS = 59424.03068294
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 36090.04256316 eV
energy without entropy = 36090.10791114 energy(sigma->0) = 36090.07523715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 152) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3078868E+05 (-0.2733010E+06)
number of electron 1079.9999883 magnetization
augmentation part 41.0916305 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -114784.30343064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2688.87625672
PAW double counting = 255264.15862384 -251465.48905530
entropy T*S EENTRO = -0.04765145
eigenvalues EBANDS = 130225.81569590
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 66878.72028804 eV
energy without entropy = 66878.76793949 energy(sigma->0) = 66878.74411377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 153) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7405935E+05 (-0.4315776E+06)
number of electron 1080.0000048 magnetization
augmentation part 42.6209467 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -163653.89225761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2831.83441073
PAW double counting = 336293.35189535 -332502.14209545
entropy T*S EENTRO = -0.08182586
eigenvalues EBANDS = 253019.23557230
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 140938.06741936 eV
energy without entropy = 140938.14924522 energy(sigma->0) = 140938.10833229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 154) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2010060E+05 (-0.9429504E+06)
number of electron 1080.0000177 magnetization
augmentation part 53.4641448 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -205772.13273775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2757.37936078
PAW double counting = 414091.34076862 -410107.47955643
entropy T*S EENTRO = -0.05944083
eigenvalues EBANDS = 315119.91297495
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 161038.66652980 eV
energy without entropy = 161038.72597063 energy(sigma->0) = 161038.69625021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 155) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8472918E+05 (-0.8725258E+05)
number of electron 1080.0000139 magnetization
augmentation part 61.9995672 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -107797.53771355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2664.67059210
PAW double counting = 265027.30009539 -260939.02586455
entropy T*S EENTRO = -0.07051962
eigenvalues EBANDS = 132404.41407269
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 76309.48928674 eV
energy without entropy = 76309.55980636 energy(sigma->0) = 76309.52454655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 156) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5265099E+05 (-0.7643281E+05)
number of electron 1080.0000249 magnetization
augmentation part 62.9048295 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -62440.21857550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2544.95643654
PAW double counting = 204370.80880330 -200269.43904320
entropy T*S EENTRO = -0.04882287
eigenvalues EBANDS = 34502.73073950
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 23658.49538650 eV
energy without entropy = 23658.54420937 energy(sigma->0) = 23658.51979794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 157) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3119572E+04 (-0.3778669E+05)
number of electron 1080.0000152 magnetization
augmentation part 58.2976263 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -69441.20106797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2560.15174825
PAW double counting = 211948.62635327 -207886.57674535
entropy T*S EENTRO = -0.03749014
eigenvalues EBANDS = 38408.24436976
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 20538.92338059 eV
energy without entropy = 20538.96087073 energy(sigma->0) = 20538.94212566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 158) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8361061E+02 (-0.8246898E+05)
number of electron 1080.0000334 magnetization
augmentation part 51.0349215 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -62264.02342255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2442.10289170
PAW double counting = 208750.68862557 -204733.24822687
entropy T*S EENTRO = -0.06298106
eigenvalues EBANDS = 31310.10284923
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 20455.31277242 eV
energy without entropy = 20455.37575348 energy(sigma->0) = 20455.34426295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 159) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2620133E+05 (-0.1395590E+06)
number of electron 1079.9999960 magnetization
augmentation part 37.3672944 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -89827.31843615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2584.87635618
PAW double counting = 206668.88232840 -202742.34539310
entropy T*S EENTRO = -0.06312255
eigenvalues EBANDS = 85022.88434475
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 46656.64376451 eV
energy without entropy = 46656.70688706 energy(sigma->0) = 46656.67532579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 160) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7686815E+05 (-0.6582165E+06)
number of electron 1079.9999949 magnetization
augmentation part 42.2568018 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -154778.74734089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2780.65551801
PAW double counting = 414863.55033749 -411169.92272238
entropy T*S EENTRO = -0.04759667
eigenvalues EBANDS = 226879.59458357
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 123524.79479873 eV
energy without entropy = 123524.84239540 energy(sigma->0) = 123524.81859706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 161) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5227009E+05 (-0.4600809E+06)
number of electron 1080.0000144 magnetization
augmentation part 46.9977094 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -212375.75028258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2792.54906376
PAW double counting = 365576.69145276 -361601.86135795
entropy T*S EENTRO = -0.05728146
eigenvalues EBANDS = 336453.57790120
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 175794.88672602 eV
energy without entropy = 175794.94400747 energy(sigma->0) = 175794.91536675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 162) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7916359E+05 (-0.2015380E+06)
number of electron 1080.0000158 magnetization
augmentation part 61.7565920 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -131766.18300547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2647.85367118
PAW double counting = 292160.87154113 -288129.06543252
entropy T*S EENTRO = -0.07470036
eigenvalues EBANDS = 176768.14516774
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 96631.29220608 eV
energy without entropy = 96631.36690644 energy(sigma->0) = 96631.32955626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 163) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6643081E+05 (-0.6970855E+05)
number of electron 1080.0000064 magnetization
augmentation part 65.9969109 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -63217.80434250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2646.10021983
PAW double counting = 213776.73200444 -209702.89022611
entropy T*S EENTRO = -0.05374251
eigenvalues EBANDS = 41748.68908851
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 30200.47958930 eV
energy without entropy = 30200.53333180 energy(sigma->0) = 30200.50646055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 164) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8990494E+04 (-0.4009489E+05)
number of electron 1080.0000032 magnetization
augmentation part 60.9267027 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -70630.04537503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2633.04227950
PAW double counting = 230944.30126318 -226873.35545012
entropy T*S EENTRO = -0.08573872
eigenvalues EBANDS = 40186.36884339
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 21209.98536390 eV
energy without entropy = 21210.07110261 energy(sigma->0) = 21210.02823326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 165) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6172675E+03 (-0.7298650E+05)
number of electron 1080.0000403 magnetization
augmentation part 49.4069593 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -66063.61101410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2517.26785733
PAW double counting = 195881.44579461 -191855.69521266
entropy T*S EENTRO = -0.05166469
eigenvalues EBANDS = 35163.66866165
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 20592.71789361 eV
energy without entropy = 20592.76955829 energy(sigma->0) = 20592.74372595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 166) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2307370E+05 (-0.1187100E+06)
number of electron 1080.0000148 magnetization
augmentation part 43.8213924 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -84835.95736738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2621.93677911
PAW double counting = 223338.70121602 -219454.01763314
entropy T*S EENTRO = -0.07514059
eigenvalues EBANDS = 77046.07499599
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 43666.41387141 eV
energy without entropy = 43666.48901200 energy(sigma->0) = 43666.45144170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 167) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6759665E+05 (-0.4773497E+06)
number of electron 1079.9999796 magnetization
augmentation part 39.9365022 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -143397.24574015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2799.39272578
PAW double counting = 291985.95530804 -288213.51681678
entropy T*S EENTRO = -0.07693579
eigenvalues EBANDS = 203138.82684354
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 111263.06472533 eV
energy without entropy = 111263.14166112 energy(sigma->0) = 111263.10319322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 168) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6799717E+05 (-0.5720227E+06)
number of electron 1080.0000212 magnetization
augmentation part 49.3466689 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -217095.15276172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2747.59601326
PAW double counting = 497529.31775046 -493576.05626940
entropy T*S EENTRO = -0.07492264
eigenvalues EBANDS = 344704.87757284
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 179260.23291515 eV
energy without entropy = 179260.30783778 energy(sigma->0) = 179260.27037646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 169) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6962862E+05 (-0.1928066E+06)
number of electron 1080.0000028 magnetization
augmentation part 58.1835587 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -143953.07852156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2689.16993064
PAW double counting = 283822.68512480 -279715.42402846
entropy T*S EENTRO = -0.05963923
eigenvalues EBANDS = 201838.60446518
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 109631.60959345 eV
energy without entropy = 109631.66923268 energy(sigma->0) = 109631.63941306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 170) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7467245E+05 (-0.9845869E+05)
number of electron 1079.9999923 magnetization
augmentation part 62.5158957 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -68587.76316114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2658.58160894
PAW double counting = 223747.34849737 -219710.82658624
entropy T*S EENTRO = -0.08760203
eigenvalues EBANDS = 51902.15535873
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 34959.16362392 eV
energy without entropy = 34959.25122595 energy(sigma->0) = 34959.20742494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 171) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1381364E+05 (-0.5384151E+05)
number of electron 1080.0000064 magnetization
augmentation part 64.2080550 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -69608.55874311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2522.83555227
PAW double counting = 216271.55684925 -212213.05007435
entropy T*S EENTRO = -0.08401375
eigenvalues EBANDS = 39223.10499274
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 21145.52852026 eV
energy without entropy = 21145.61253401 energy(sigma->0) = 21145.57052714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 172) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6549205E+03 (-0.9291424E+05)
number of electron 1080.0000318 magnetization
augmentation part 52.0637412 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -63847.04462796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2528.72437652
PAW double counting = 194195.65927718 -190122.98896646
entropy T*S EENTRO = -0.05524516
eigenvalues EBANDS = 34096.45543565
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 21800.44902666 eV
energy without entropy = 21800.50427183 energy(sigma->0) = 21800.47664925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 173) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2342941E+05 (-0.1780771E+06)
number of electron 1079.9999999 magnetization
augmentation part 41.3720091 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -92883.32884355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2639.57125733
PAW double counting = 221511.30820767 -217572.33691581
entropy T*S EENTRO = -0.08999892
eigenvalues EBANDS = 86584.97337561
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 45229.85938157 eV
energy without entropy = 45229.94938049 energy(sigma->0) = 45229.90438103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 174) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6235528E+05 (-0.6570571E+06)
number of electron 1080.0000081 magnetization
augmentation part 38.9356842 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -130155.45264519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2761.31783851
PAW double counting = 284342.81965505 -280594.45780175
entropy T*S EENTRO = -0.05550221
eigenvalues EBANDS = 186281.27574875
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 107585.14034194 eV
energy without entropy = 107585.19584414 energy(sigma->0) = 107585.16809304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 175) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6674493E+05 (-0.3127082E+06)
number of electron 1080.0000103 magnetization
augmentation part 49.3813554 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -221760.49106422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2795.19188208
PAW double counting = 469275.67228498 -465349.13011025
entropy T*S EENTRO = -0.05211306
eigenvalues EBANDS = 344419.15135050
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 174330.06638638 eV
energy without entropy = 174330.11849945 energy(sigma->0) = 174330.09244291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 176) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6071056E+05 (-0.2567085E+06)
number of electron 1080.0000409 magnetization
augmentation part 58.7794473 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -139958.67392639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2698.87455597
PAW double counting = 294669.77744701 -290590.04712821
entropy T*S EENTRO = -0.06837115
eigenvalues EBANDS = 201849.90377149
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 113619.51015229 eV
energy without entropy = 113619.57852344 energy(sigma->0) = 113619.54433787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 177) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6753288E+05 (-0.6660457E+05)
number of electron 1079.9999930 magnetization
augmentation part 67.9464395 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -89328.89450420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2746.75393584
PAW double counting = 227609.37469822 -223567.98067167
entropy T*S EENTRO = -0.06677110
eigenvalues EBANDS = 83677.71829618
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 46086.63092872 eV
energy without entropy = 46086.69769982 energy(sigma->0) = 46086.66431427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 178) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2725551E+05 (-0.4597494E+05)
number of electron 1080.0000033 magnetization
augmentation part 66.3683950 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -57861.66349185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2536.06769213
PAW double counting = 202865.94024622 -198735.50726044
entropy T*S EENTRO = -0.10030462
eigenvalues EBANDS = 25076.62234621
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 18831.12030666 eV
energy without entropy = 18831.22061127 energy(sigma->0) = 18831.17045897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 179) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7395053E+04 (-0.4957766E+05)
number of electron 1080.0000316 magnetization
augmentation part 59.1508235 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -61578.70170237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2473.43219990
PAW double counting = 194293.08210604 -190183.79362641
entropy T*S EENTRO = -0.08155347
eigenvalues EBANDS = 21482.42111256
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 11436.06733060 eV
energy without entropy = 11436.14888407 energy(sigma->0) = 11436.10810733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 180) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1784906E+04 (-0.6827720E+05)
number of electron 1080.0000169 magnetization
augmentation part 50.1359018 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -56702.67620908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2404.71239703
PAW double counting = 182463.98522908 -178409.20746412
entropy T*S EENTRO = -0.05177888
eigenvalues EBANDS = 18514.51307945
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 13220.97302438 eV
energy without entropy = 13221.02480326 energy(sigma->0) = 13220.99891382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 181) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1602852E+05 (-0.1180442E+06)
number of electron 1080.0000227 magnetization
augmentation part 42.0998965 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -68012.73499839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.88140935
PAW double counting = 212681.84180456 -208735.22118782
entropy T*S EENTRO = -0.05647832
eigenvalues EBANDS = 45959.05208456
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 29249.49487887 eV
energy without entropy = 29249.55135719 energy(sigma->0) = 29249.52311803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 182) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5587975E+05 (-0.3163606E+06)
number of electron 1079.9999863 magnetization
augmentation part 38.4767495 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -128166.63808211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2688.74765683
PAW double counting = 249908.54097843 -246146.29213465
entropy T*S EENTRO = -0.06974567
eigenvalues EBANDS = 161895.21154995
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 85129.24103562 eV
energy without entropy = 85129.31078129 energy(sigma->0) = 85129.27590845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 183) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1083654E+06 (-0.1037502E+07)
number of electron 1080.0000184 magnetization
augmentation part 46.1159927 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -218755.56095708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2747.36891159
PAW double counting = 536021.07599399 -532085.89620300
entropy T*S EENTRO = -0.05274205
eigenvalues EBANDS = 360617.94984448
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 193494.59538980 eV
energy without entropy = 193494.64813186 energy(sigma->0) = 193494.62176083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 184) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4415059E+05 (-0.3318596E+06)
number of electron 1080.0000284 magnetization
augmentation part 54.5489671 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -189196.93905421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2684.48015231
PAW double counting = 314387.82131810 -310267.33940501
entropy T*S EENTRO = -0.06531863
eigenvalues EBANDS = 286786.30595724
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 149344.00377187 eV
energy without entropy = 149344.06909050 energy(sigma->0) = 149344.03643118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 185) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9241735E+05 (-0.1740183E+06)
number of electron 1079.9999972 magnetization
augmentation part 63.5685534 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -84907.12983761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2734.09077428
PAW double counting = 246886.56023209 -242886.67392068
entropy T*S EENTRO = -0.08291411
eigenvalues EBANDS = 90150.14428349
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 56926.65375842 eV
energy without entropy = 56926.73667253 energy(sigma->0) = 56926.69521548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 186) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1803802E+05 (-0.1094493E+06)
number of electron 1080.0000178 magnetization
augmentation part 52.9947851 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -83934.10410375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2645.79679438
PAW double counting = 229381.18231167 -225286.29799443
entropy T*S EENTRO = -0.06650563
eigenvalues EBANDS = 71132.40835978
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 38888.62999903 eV
energy without entropy = 38888.69650465 energy(sigma->0) = 38888.66325184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 187) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2608978E+05 (-0.2163836E+06)
number of electron 1080.0000007 magnetization
augmentation part 45.9081906 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -106357.48912365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2714.13377100
PAW double counting = 239556.01051222 -235665.56213684
entropy T*S EENTRO = -0.06151569
eigenvalues EBANDS = 119781.65101997
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 64978.40508257 eV
energy without entropy = 64978.46659827 energy(sigma->0) = 64978.43584042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 188) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4949591E+05 (-0.3090475E+06)
number of electron 1080.0000131 magnetization
augmentation part 46.6004677 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -152691.74236751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2818.17045787
PAW double counting = 339257.44701839 -335362.27361400
entropy T*S EENTRO = -0.06483682
eigenvalues EBANDS = 215503.04542881
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 114474.31295337 eV
energy without entropy = 114474.37779019 energy(sigma->0) = 114474.34537178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 189) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1497799E+05 (-0.3504010E+06)
number of electron 1080.0000095 magnetization
augmentation part 46.2895642 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -159841.04658187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2733.36985992
PAW double counting = 316127.05475465 -312116.78565287
entropy T*S EENTRO = -0.03912191
eigenvalues EBANDS = 237600.04570678
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 129452.30079528 eV
energy without entropy = 129452.33991719 energy(sigma->0) = 129452.32035623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 190) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4129111E+05 (-0.1483999E+06)
number of electron 1080.0000065 magnetization
augmentation part 56.8905566 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -127750.39956774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2742.83471916
PAW double counting = 299030.66221497 -295142.42834595
entropy T*S EENTRO = -0.04453251
eigenvalues EBANDS = 164330.83484557
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 88161.19228959 eV
energy without entropy = 88161.23682209 energy(sigma->0) = 88161.21455584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 191) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2991289E+05 (-0.1559979E+06)
number of electron 1080.0000213 magnetization
augmentation part 50.1349123 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -94310.15908453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2724.54124587
PAW double counting = 236130.70986268 -232158.31919374
entropy T*S EENTRO = -0.06978283
eigenvalues EBANDS = 100911.85084799
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 58248.30669126 eV
energy without entropy = 58248.37647409 energy(sigma->0) = 58248.34158267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 192) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2438475E+05 (-0.4306100E+06)
number of electron 1080.0000234 magnetization
augmentation part 46.8631545 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -123710.46742260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2764.58722096
PAW double counting = 320330.16648109 -316497.38430584
entropy T*S EENTRO = -0.04838904
eigenvalues EBANDS = 154796.49986583
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 82633.05960209 eV
energy without entropy = 82633.10799114 energy(sigma->0) = 82633.08379662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 193) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5225781E+05 (-0.3076226E+06)
number of electron 1079.9999946 magnetization
augmentation part 44.3049255 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -172668.92664478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2811.91364809
PAW double counting = 328811.01660488 -324888.40677159
entropy T*S EENTRO = -0.05107813
eigenvalues EBANDS = 255875.59373848
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 134890.86973152 eV
energy without entropy = 134890.92080965 energy(sigma->0) = 134890.89527059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 194) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4617864E+04 (-0.2404328E+06)
number of electron 1080.0000118 magnetization
augmentation part 52.0809227 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -162086.12148490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2701.12238473
PAW double counting = 317118.48060876 -313148.13110818
entropy T*S EENTRO = -0.06544470
eigenvalues EBANDS = 240737.97910833
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 130273.00597610 eV
energy without entropy = 130273.07142079 energy(sigma->0) = 130273.03869845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 195) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4622648E+05 (-0.3119657E+06)
number of electron 1080.0000018 magnetization
augmentation part 53.2110916 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -122366.58611300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2756.84517845
PAW double counting = 254217.01955199 -250254.32139899
entropy T*S EENTRO = -0.05734109
eigenvalues EBANDS = 154743.90786683
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 84046.52718607 eV
energy without entropy = 84046.58452716 energy(sigma->0) = 84046.55585662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 196) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2369307E+05 (-0.1818045E+06)
number of electron 1080.0000395 magnetization
augmentation part 52.3842705 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -91764.00052354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2699.21558578
PAW double counting = 260477.46689448 -256567.18127642
entropy T*S EENTRO = -0.05249141
eigenvalues EBANDS = 100558.28759634
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 60353.45848103 eV
energy without entropy = 60353.51097244 energy(sigma->0) = 60353.48472674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 197) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1721928E+05 (-0.2873515E+06)
number of electron 1079.9999675 magnetization
augmentation part 40.9757083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -131202.02164571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2839.93588290
PAW double counting = 237279.85012601 -233445.24729691
entropy T*S EENTRO = -0.05695517
eigenvalues EBANDS = 157150.54426019
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 77572.73638054 eV
energy without entropy = 77572.79333572 energy(sigma->0) = 77572.76485813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 198) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3525516E+05 (-0.3951481E+06)
number of electron 1080.0000077 magnetization
augmentation part 46.1775266 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48779959
Ewald energy TEWEN = -16405.48285606
-Hartree energ DENC = -131871.25118650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2765.15746297
PAW double counting = 329215.57422643 -325489.01367696
entropy T*S EENTRO = -0.05106063
eigenvalues EBANDS = 193257.75624220
atomic energy EATOM = 60106.72260196
---------------------------------------------------
free energy TOTEN = 112827.89365846 eV
energy without entropy = 112827.94471909 energy(sigma->0) = 112827.91918877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 199) ---------------------------------------
CMBJ = 2.0000