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 2025.03.22 12:57:37
running 15 mpi-ranks, on 1 nodes
distrk: each k-point on 15 cores, 1 groups
distr: one band on NCORE= 15 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = optical spectra(BN)51 structure opt. from job 1377/1372 inital MBJLDA
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 = 1533
ICHARG = 1
LOPTICS = .TRUE.
CSHIFT = 0.1
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.82
NEDOS = 3000
NPAR = 15
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE N 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 B 06Sep2000
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
-----------------------------------------------------------------------------
| |
| ----> 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 N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 2 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
POSCAR: optical spectra(BN)51 structure opt. fro
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 0.070 0.430 0.106- 103 1.40 105 1.44 30 1.45
2 0.241 0.545 0.128- 103 1.43 82 1.47 104 1.48
3 0.092 0.635 0.102- 108 1.45 104 1.49 103 1.49
4 0.923 0.635 0.990- 108 1.48 106 1.49 204 1.55
5 0.987 0.516 0.780- 107 1.29 157 1.38
6 0.094 0.659 0.893- 107 1.39 190 1.52 108 1.53
7 0.853 0.749 0.816- 106 1.45 110 1.49 111 1.49
8 0.921 0.842 0.663- 163 1.44 110 1.48 109 1.50
9 0.698 0.766 0.687- 137 1.44 111 1.46 148 1.52
10 0.945 0.449 0.274- 76 1.48 105 1.57 112 1.57 114 1.62
11 0.859 0.401 0.445- 112 1.44 159 1.44 113 1.50
12 0.056 0.402 0.458- 113 1.45 114 1.46 121 1.49
13 0.626 0.986 0.951- 117 1.38 160 1.43 115 1.57
14 0.691 0.807 0.019- 116 1.43 115 1.52 203 1.54
15 0.801 0.988 0.027- 168 1.55 117 1.55 197 1.57 116 1.60
16 0.218 0.925 0.271- 118 1.38 120 1.39
17 0.240 0.729 0.223- 104 1.42 119 1.49 118 1.51
18 0.345 0.863 0.133- 119 1.42 161 1.42 120 1.48
19 0.123 0.564 0.546- 123 1.42 158 1.43 121 1.44
20 0.232 0.403 0.566- 121 1.44 122 1.48 189 1.52
21 0.290 0.597 0.635- 123 1.47 122 1.47 191 1.54
22 0.465 0.659 0.741- 124 1.48 191 1.50 126 1.57
23 0.548 0.496 0.834- 155 1.48 124 1.49 125 1.49
24 0.477 0.659 0.933- 126 1.42 125 1.47 185 1.56
25 0.291 0.511 0.376- 127 1.44 129 1.46 187 1.57
26 0.412 0.654 0.444- 138 1.46 128 1.47 127 1.48
27 0.414 0.469 0.544- 128 1.45 122 1.51 175 1.60 129 1.60
28 0.996 0.243 0.972- 132 1.47 198 1.47 130 1.48
29 0.192 0.182 0.199- 131 1.44 152 1.46 188 1.76
30 0.136 0.340 0.082- 132 1.44 1 1.45 131 1.47
31 0.703 0.256 0.420- 177 1.43 133 1.47 135 1.60
32 0.756 0.275 0.616- 134 1.42 154 1.45 133 1.56
33 0.859 0.152 0.491- 195 1.39 134 1.45 135 1.54
34 0.593 0.634 0.379- 136 1.42 38 1.49 138 1.52
35 0.724 0.670 0.514- 136 1.56 137 1.57 140 1.58 139 1.63
36 0.554 0.773 0.532- 137 1.46 138 1.50 199 1.50
37 0.811 0.590 0.687- 141 1.51 111 1.56 157 1.63 139 1.66
38 0.574 0.557 0.466- 140 1.41 128 1.45 34 1.49
39 0.620 0.556 0.658- 140 1.42 141 1.43 124 1.47
40 0.587 0.139 0.798- 150 1.47 142 1.47 144 1.47
41 0.705 0.173 0.964- 117 1.51 143 1.56 142 1.59 156 1.75
42 0.508 0.223 0.962- 143 1.46 144 1.46 182 1.47
43 0.586 0.805 0.227- 145 1.44 170 1.48 147 1.54
44 0.822 0.861 0.171- 179 1.44 146 1.46 116 1.47
45 0.558 0.977 0.205- 147 1.44 169 1.45 170 1.47
46 0.668 0.956 0.724- 148 1.43 150 1.49 193 1.53
47 0.575 0.815 0.842- 148 1.47 126 1.49 115 1.55
48 0.337 0.983 0.748- 162 1.45 149 1.45 172 1.50
49 0.161 0.005 0.895- 167 1.43 153 1.45 151 1.51
50 0.186 0.178 0.989- 132 1.47 151 1.50 152 1.60
51 0.223 0.009 0.088- 153 1.44 152 1.44 120 1.47
52 0.776 0.242 0.811- 142 1.41 154 1.46 156 1.57
53 0.719 0.421 0.760- 141 1.43 154 1.47 155 1.49
54 0.671 0.353 0.937- 143 1.40 155 1.49 156 1.63
55 0.913 0.443 0.608- 157 1.44 113 1.46 159 1.48
56 0.953 0.668 0.575- 158 1.45 109 1.49 139 1.63
57 0.008 0.586 0.397- 180 1.42 114 1.43 158 1.45
58 0.440 0.046 0.906- 160 1.42 162 1.46 144 1.47
59 0.503 0.883 0.028- 161 1.48 160 1.53 147 1.55 115 1.69
60 0.318 0.904 0.944- 161 1.42 162 1.48 153 1.49
61 0.982 0.857 0.476- 163 1.43 165 1.47 164 1.62
62 0.180 0.756 0.535- 192 1.43 164 1.46 123 1.57
63 0.100 0.802 0.355- 164 1.41 165 1.42 118 1.48
64 0.877 0.957 0.824- 110 1.44 168 1.48 166 1.56
65 0.021 0.085 0.772- 166 1.42 167 1.48 173 1.53
66 0.978 0.043 0.964- 168 1.40 130 1.45 167 1.49
67 0.646 0.136 0.278- 171 1.43 169 1.45 177 1.53
68 0.531 0.916 0.401- 170 1.44 97 1.44 199 1.53
69 0.768 0.972 0.331- 146 1.40 194 1.43 171 1.54
70 0.286 0.084 0.586- 200 1.47 172 1.47 174 1.52
71 0.211 0.144 0.770- 151 1.49 172 1.50 173 1.54
72 0.104 0.158 0.597- 173 1.39 174 1.40
73 0.578 0.342 0.552- 175 1.34 133 1.39
74 0.385 0.281 0.529- 189 1.43 176 1.48 175 1.49
75 0.436 0.269 0.342- 85 1.42 176 1.50 181 1.53
76 0.887 0.551 0.262- 178 1.42 180 1.44 10 1.48
77 0.757 0.683 0.203- 179 1.46 178 1.47 145 1.51
78 0.912 0.745 0.310- 179 1.43 180 1.44 165 1.48
79 0.605 0.326 0.246- 183 1.39 177 1.44 181 1.59
80 0.495 0.170 0.164- 182 1.41 169 1.44 181 1.54
81 0.465 0.344 0.130- 184 1.47 182 1.54 181 1.64 183 1.72
82 0.330 0.490 0.180- 2 1.47 184 1.54 187 1.61 186 1.61
83 0.440 0.508 0.019- 184 1.39 125 1.42 185 1.63
84 0.415 0.671 0.144- 186 1.42 119 1.44 185 1.53
85 0.400 0.376 0.345- 129 1.41 75 1.42 187 1.60
86 0.216 0.343 0.274- 131 1.42 187 1.48 188 1.49
87 0.220 0.221 0.439- 188 1.44 189 1.55 174 1.56
88 0.099 0.754 0.713- 192 1.45 190 1.49 109 1.56
89 0.275 0.732 0.799- 190 1.48 90 1.54 191 1.64
90 0.295 0.790 0.694- 192 1.50 89 1.54 149 1.57 191 1.68
91 0.845 0.078 0.659- 166 1.51 195 1.52 134 1.63 193 1.73
92 0.642 0.083 0.605- 201 1.44 150 1.46 193 1.56
93 0.800 0.948 0.532- 194 1.52 195 1.53 163 1.61 193 1.69
94 0.902 0.331 0.119- 105 1.41 196 1.45 198 1.49
95 0.869 0.260 0.302- 112 1.41 196 1.46 135 1.63
96 0.895 0.141 0.119- 197 1.41 130 1.50 196 1.52
97 0.615 0.972 0.455- 68 1.44 201 1.47 194 1.49
98 0.412 0.926 0.573- 199 1.47 149 1.50 200 1.55
99 0.467 0.104 0.487- 200 1.47 201 1.49 176 1.51
100 0.770 0.512 0.103- 178 1.44 204 1.45 202 1.55
101 0.603 0.611 0.075- 202 1.43 203 1.49 185 1.58
102 0.751 0.635 0.947- 203 1.46 204 1.46 106 1.46
103 0.131 0.523 0.110- 1 1.40 2 1.43 3 1.49 104 1.88
104 0.196 0.650 0.155- 17 1.42 2 1.48 3 1.49 103 1.88
105 0.973 0.406 0.161- 94 1.41 1 1.44 10 1.57
106 0.850 0.685 0.911- 7 1.45 102 1.46 4 1.49
107 0.035 0.586 0.837- 5 1.29 6 1.39
108 0.039 0.650 0.001- 3 1.45 4 1.48 6 1.53
109 0.991 0.746 0.655- 56 1.49 8 1.50 88 1.56
110 0.883 0.855 0.773- 64 1.44 8 1.48 7 1.49
111 0.785 0.703 0.731- 9 1.46 7 1.49 37 1.56
112 0.878 0.365 0.338- 95 1.41 11 1.44 10 1.57
113 0.956 0.391 0.513- 12 1.45 55 1.46 11 1.50 159 1.82
114 0.020 0.475 0.375- 57 1.43 12 1.46 10 1.62
115 0.610 0.863 0.949- 14 1.52 47 1.55 13 1.57 59 1.69
116 0.767 0.873 0.069- 14 1.43 44 1.47 15 1.60
117 0.707 0.054 0.981- 13 1.38 41 1.51 15 1.55
118 0.189 0.820 0.281- 16 1.38 63 1.48 17 1.51
119 0.342 0.756 0.168- 18 1.42 84 1.44 17 1.49
120 0.262 0.937 0.170- 16 1.39 51 1.47 18 1.48
121 0.138 0.453 0.526- 20 1.44 19 1.44 12 1.49
122 0.308 0.488 0.596- 21 1.47 20 1.48 27 1.51
123 0.203 0.639 0.570- 19 1.42 21 1.47 62 1.57
124 0.536 0.565 0.739- 39 1.47 22 1.48 23 1.49
125 0.482 0.543 0.920- 83 1.42 24 1.47 23 1.49 185 1.97
126 0.506 0.719 0.842- 24 1.42 47 1.49 22 1.57
127 0.358 0.601 0.354- 25 1.44 26 1.48 186 1.68
128 0.462 0.561 0.493- 38 1.45 27 1.45 26 1.47
129 0.367 0.441 0.429- 85 1.41 25 1.46 27 1.60
130 0.962 0.142 0.020- 66 1.45 28 1.48 96 1.50
131 0.185 0.293 0.177- 86 1.42 29 1.44 30 1.47
132 0.106 0.260 0.005- 30 1.44 50 1.47 28 1.47
133 0.675 0.297 0.526- 73 1.39 31 1.47 32 1.56
134 0.824 0.188 0.595- 32 1.42 33 1.45 91 1.63 195 1.87
135 0.805 0.188 0.388- 33 1.54 31 1.60 95 1.63 171 1.68
136 0.686 0.695 0.399- 34 1.42 35 1.56 145 1.78
137 0.655 0.748 0.582- 9 1.44 36 1.46 35 1.57
138 0.517 0.702 0.443- 26 1.46 36 1.50 34 1.52
139 0.834 0.619 0.560- 56 1.63 35 1.63 37 1.66 159 1.75
140 0.642 0.584 0.551- 38 1.41 39 1.42 35 1.58
141 0.718 0.517 0.701- 53 1.43 39 1.43 37 1.51
142 0.689 0.178 0.839- 52 1.41 40 1.47 41 1.59
143 0.617 0.260 0.965- 54 1.40 42 1.46 41 1.56
144 0.505 0.140 0.881- 42 1.46 40 1.47 58 1.47
145 0.669 0.736 0.265- 43 1.44 77 1.51 136 1.78
146 0.810 0.961 0.229- 69 1.40 44 1.46 197 1.68
147 0.551 0.883 0.140- 45 1.44 43 1.54 59 1.55 170 1.92
148 0.644 0.849 0.754- 46 1.43 47 1.47 9 1.52
149 0.355 0.898 0.673- 48 1.45 98 1.50 90 1.57
150 0.614 0.062 0.715- 92 1.46 40 1.47 46 1.49 193 1.96
151 0.195 0.120 0.885- 71 1.49 50 1.50 49 1.51
152 0.198 0.120 0.101- 51 1.44 29 1.46 50 1.60
153 0.225 0.967 0.982- 51 1.44 49 1.45 60 1.49
154 0.754 0.315 0.724- 32 1.45 52 1.46 53 1.47
155 0.640 0.425 0.848- 23 1.48 54 1.49 53 1.49
156 0.780 0.284 0.928- 52 1.57 54 1.63 41 1.75 198 1.79
157 0.916 0.514 0.697- 5 1.38 55 1.44 37 1.63
158 0.027 0.612 0.507- 19 1.43 56 1.45 57 1.45
159 0.847 0.486 0.520- 11 1.44 55 1.48 139 1.75 113 1.82
160 0.514 0.987 0.967- 58 1.42 13 1.43 59 1.53
161 0.386 0.874 0.029- 18 1.42 60 1.42 59 1.48
162 0.361 0.975 0.861- 48 1.45 58 1.46 60 1.48
163 0.904 0.879 0.556- 61 1.43 8 1.44 93 1.61
164 0.100 0.805 0.467- 63 1.41 62 1.46 61 1.62 165 1.88
165 0.988 0.813 0.368- 63 1.42 61 1.47 78 1.48 164 1.88
166 0.917 0.047 0.749- 65 1.42 91 1.51 64 1.56
167 0.055 0.040 0.874- 49 1.43 65 1.48 66 1.49
168 0.885 0.988 0.937- 66 1.40 64 1.48 15 1.55
169 0.564 0.092 0.211- 80 1.44 67 1.45 45 1.45
170 0.558 0.899 0.292- 68 1.44 45 1.47 43 1.48 147 1.92
171 0.740 0.091 0.323- 67 1.43 69 1.54 135 1.68
172 0.280 0.076 0.702- 70 1.47 48 1.50 71 1.50
173 0.107 0.137 0.705- 72 1.39 65 1.53 71 1.54
174 0.196 0.149 0.536- 72 1.40 70 1.52 87 1.56
175 0.472 0.357 0.553- 73 1.34 74 1.49 27 1.60
176 0.434 0.213 0.447- 74 1.48 75 1.50 99 1.51
177 0.651 0.250 0.319- 31 1.43 79 1.44 67 1.53
178 0.800 0.575 0.194- 76 1.42 100 1.44 77 1.47
179 0.835 0.764 0.229- 78 1.43 44 1.44 77 1.46
180 0.935 0.634 0.325- 57 1.42 76 1.44 78 1.44
181 0.492 0.270 0.234- 75 1.53 80 1.54 79 1.59 81 1.64
182 0.479 0.236 0.074- 80 1.41 42 1.47 81 1.54
183 0.586 0.397 0.165- 79 1.39 81 1.72 202 1.80
184 0.408 0.441 0.100- 83 1.39 81 1.47 82 1.54
185 0.481 0.627 0.052- 84 1.53 24 1.56 101 1.58 83 1.63 125 1.97
186 0.384 0.597 0.223- 84 1.42 82 1.61 127 1.68
187 0.299 0.426 0.286- 86 1.48 25 1.57 85 1.60 82 1.61
188 0.214 0.237 0.326- 87 1.44 86 1.49 29 1.76
189 0.275 0.303 0.512- 74 1.43 20 1.52 87 1.55
190 0.158 0.718 0.809- 89 1.48 88 1.49 6 1.52
191 0.350 0.670 0.712- 22 1.50 21 1.54 89 1.64 90 1.68
192 0.187 0.781 0.645- 62 1.43 88 1.45 90 1.50
193 0.733 0.004 0.633- 46 1.53 92 1.56 93 1.69 91 1.73 150 1.96
194 0.729 0.949 0.434- 69 1.43 97 1.49 93 1.52
195 0.860 0.054 0.542- 33 1.39 91 1.52 93 1.53 134 1.87
196 0.887 0.240 0.188- 94 1.45 95 1.46 96 1.52
197 0.837 0.047 0.131- 96 1.41 15 1.57 146 1.68
198 0.898 0.299 0.005- 28 1.47 94 1.49 156 1.79
199 0.493 0.873 0.508- 98 1.47 36 1.50 68 1.53
200 0.386 0.043 0.543- 99 1.47 70 1.47 98 1.55
201 0.575 0.065 0.514- 92 1.44 97 1.47 99 1.49
202 0.648 0.512 0.106- 101 1.43 100 1.55 183 1.80
203 0.677 0.685 0.021- 102 1.46 101 1.49 14 1.54
204 0.819 0.577 0.022- 100 1.45 102 1.46 4 1.55
LATTYP: Found a simple cubic cell.
ALAT = 12.6027164700
Lattice vectors:
A1 = ( 12.6027164700, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.6027164700, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 12.6027164700)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 2001.6701
direct lattice vectors reciprocal lattice vectors
12.602716470 0.000000000 0.000000000 0.079347973 0.000000000 0.000000000
0.000000000 12.602716470 0.000000000 0.000000000 0.079347973 0.000000000
0.000000000 0.000000000 12.602716470 0.000000000 0.000000000 0.079347973
length of vectors
12.602716470 12.602716470 12.602716470 0.079347973 0.079347973 0.079347973
position of ions in fractional coordinates (direct lattice)
0.069845790 0.430310450 0.105909930
0.241284260 0.544819900 0.127505170
0.091761320 0.634593340 0.102304340
0.922946430 0.634920610 0.989648950
0.986512000 0.515706940 0.780426270
0.094357940 0.659455480 0.893458380
0.853491360 0.749465180 0.815978600
0.921487120 0.842472210 0.662875330
0.698234660 0.765546130 0.686576560
0.944592080 0.449271040 0.274388020
0.858597560 0.400800570 0.444613530
0.056263410 0.402377650 0.457760220
0.626429040 0.986493260 0.951083950
0.691036400 0.806559950 0.018621920
0.800647460 0.988387440 0.026684470
0.218126200 0.925015010 0.270625990
0.240172880 0.728738420 0.222659140
0.344704820 0.862584250 0.133412090
0.122804860 0.564098930 0.545863150
0.232486160 0.402690020 0.565565890
0.290388190 0.596682140 0.634695870
0.464708390 0.659060390 0.740535060
0.548160790 0.496356310 0.833738690
0.476813290 0.659435850 0.932664090
0.290528160 0.510936670 0.376200320
0.411797500 0.653653520 0.443974960
0.414343240 0.468983760 0.543742820
0.995524350 0.243293630 0.971860820
0.192244090 0.181602720 0.198873090
0.136044820 0.339614520 0.081991380
0.702748160 0.256357700 0.419793930
0.756467440 0.275206420 0.616185690
0.859408000 0.152074430 0.491028640
0.593335050 0.634456240 0.378991040
0.724346860 0.670289610 0.514091620
0.553828320 0.772766310 0.531500880
0.811419380 0.590352530 0.686680140
0.574230880 0.556603460 0.465887800
0.619933730 0.555624710 0.658033870
0.586917140 0.138728280 0.798299260
0.705207150 0.172676360 0.963846160
0.508070640 0.222515730 0.962126000
0.586112480 0.804912580 0.227258370
0.822118600 0.861002550 0.171096760
0.558277000 0.976920040 0.205124710
0.667732730 0.956304570 0.723967420
0.575373600 0.814772340 0.841625550
0.337148590 0.983465580 0.748392870
0.161210990 0.005475340 0.894960180
0.186099190 0.177913640 0.988816470
0.223121850 0.009447740 0.087629810
0.776342620 0.241554510 0.810541670
0.719486940 0.420618820 0.760372560
0.671185150 0.353066130 0.936601410
0.912983060 0.443346150 0.607579750
0.952520110 0.667834550 0.575052670
0.007902540 0.586097430 0.396691620
0.439638050 0.046177010 0.906302310
0.502978750 0.882988530 0.027507890
0.318126270 0.904485020 0.944434200
0.982484710 0.857466970 0.475811850
0.179812210 0.756042280 0.534520150
0.100188810 0.801834770 0.355179320
0.876771200 0.957270740 0.824117350
0.020561320 0.085280970 0.771959240
0.977953510 0.042608090 0.963525850
0.646313750 0.135653910 0.277836560
0.530672820 0.916328290 0.401248510
0.767664750 0.972198610 0.330727920
0.285584190 0.084362070 0.585516640
0.210544160 0.144409480 0.770003140
0.103855470 0.157728790 0.596891340
0.577971380 0.341701410 0.551605170
0.385321380 0.280858360 0.529176000
0.436027500 0.269171820 0.342206340
0.887163230 0.551226370 0.261960080
0.757007130 0.682810420 0.203070120
0.912075400 0.745160980 0.310473930
0.604660740 0.325698660 0.246362870
0.495498640 0.170183130 0.163632260
0.465157760 0.344047740 0.130043640
0.329743730 0.489788420 0.180187600
0.440447610 0.508223350 0.018594970
0.415419790 0.671305500 0.144347750
0.399885030 0.375936280 0.345078550
0.216220690 0.343105850 0.273578470
0.220078330 0.221105590 0.438645900
0.099290940 0.754121710 0.713498150
0.274633780 0.732027840 0.798974420
0.295063390 0.790144790 0.693720980
0.844847800 0.077886210 0.659053370
0.641974730 0.083011940 0.605230010
0.800384010 0.948491110 0.531618040
0.901611490 0.330845560 0.119250810
0.869498040 0.259530920 0.301509520
0.895353850 0.141459610 0.119019050
0.614908710 0.971998440 0.455350850
0.412400850 0.926244040 0.573135290
0.467251470 0.104481760 0.486649680
0.770267560 0.511886560 0.103044290
0.602565480 0.611140010 0.075108620
0.751433990 0.634629520 0.946805250
0.130917330 0.523309870 0.109748000
0.196102120 0.649817100 0.155042870
0.972629010 0.405959500 0.161108250
0.849944390 0.685185250 0.911463690
0.035121760 0.585637550 0.836684370
0.038955930 0.649585540 0.001238150
0.990879030 0.746295910 0.654968690
0.882524210 0.855458560 0.773209240
0.785060190 0.702858370 0.731206900
0.877632720 0.364996550 0.337674300
0.955624980 0.391258650 0.512917300
0.019881270 0.475369280 0.375013620
0.610255920 0.862903280 0.949016450
0.767315380 0.873116380 0.069076680
0.706982110 0.054331970 0.981411190
0.188735280 0.820129610 0.280619240
0.341558120 0.755638460 0.167746990
0.262088520 0.937373120 0.170251560
0.137960320 0.452836310 0.526422470
0.308040430 0.487751770 0.595848440
0.202958180 0.638945550 0.570166060
0.536041700 0.565383170 0.738759110
0.482274380 0.543234560 0.919929070
0.506336460 0.718780930 0.841687140
0.358101210 0.600676780 0.353809030
0.462183930 0.560572160 0.492505810
0.366622500 0.441094250 0.429413220
0.961946120 0.141986010 0.019906780
0.184505130 0.293475600 0.177087140
0.105737890 0.260312090 0.005252320
0.675205970 0.296525650 0.525781260
0.824285520 0.187886200 0.594911920
0.804564580 0.188273580 0.387640570
0.685923010 0.695452490 0.398829700
0.655044350 0.748478580 0.581915460
0.517196410 0.702056670 0.443112470
0.833797820 0.618684960 0.560401350
0.641552770 0.583685230 0.551159000
0.717720910 0.516690890 0.700679180
0.688574870 0.178331110 0.838916180
0.617300280 0.259974240 0.964870570
0.504834550 0.139815870 0.881339020
0.669446670 0.736197950 0.264672860
0.809624460 0.960677580 0.228533300
0.550796470 0.883185070 0.140479360
0.644316510 0.849442930 0.753864750
0.354602840 0.897705470 0.673484580
0.613699770 0.061556200 0.715386420
0.194700790 0.120420140 0.884998710
0.198210440 0.120184240 0.100807620
0.225265400 0.966535570 0.982005170
0.753668850 0.314898500 0.723768620
0.640428140 0.424957510 0.848085240
0.780041940 0.283716210 0.927973250
0.915757140 0.514420490 0.697098130
0.027492510 0.612374950 0.507275010
0.847201150 0.486170760 0.519919810
0.514288380 0.987167710 0.966763250
0.385637260 0.873837590 0.029345440
0.360606520 0.974773930 0.860812470
0.904275300 0.878832480 0.555741320
0.099910480 0.805393610 0.467135760
0.988426070 0.813028130 0.367958020
0.917232510 0.046871280 0.749260620
0.055130780 0.039634670 0.874135800
0.885069390 0.987632790 0.937016090
0.564148710 0.091783050 0.210854850
0.557725810 0.899063610 0.291922950
0.740103840 0.091158310 0.323105730
0.279583390 0.076135920 0.701800830
0.107303030 0.137127450 0.704951740
0.196130410 0.148675190 0.535962760
0.472475970 0.356597970 0.553023380
0.434330960 0.212754370 0.447173190
0.650969780 0.249793050 0.318747170
0.800375780 0.574781550 0.193827750
0.835434410 0.763706340 0.229232240
0.934779820 0.633886270 0.325068300
0.491693770 0.270265090 0.234153160
0.479115910 0.235993980 0.074275540
0.585833890 0.397426930 0.165191930
0.408168450 0.441135900 0.099584050
0.480545150 0.626845530 0.051734570
0.383972500 0.597346330 0.223277540
0.298508240 0.425502960 0.286249920
0.213758800 0.237009090 0.325583650
0.275151850 0.303380410 0.512213110
0.158296050 0.717971600 0.809065730
0.349826830 0.669852380 0.712337110
0.187112760 0.781445860 0.644520610
0.732597840 0.003692060 0.633242850
0.728868710 0.949319070 0.434444020
0.860019010 0.053989800 0.541946000
0.886898880 0.239966790 0.188408570
0.837189460 0.046720270 0.130890370
0.898308490 0.299156470 0.005148590
0.492553900 0.872574810 0.508230970
0.385910670 0.042750190 0.542775210
0.575393450 0.064833960 0.514469690
0.647707870 0.511608010 0.106076060
0.677454960 0.684989790 0.020501660
0.818903510 0.577103770 0.021810960
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
----------------------------------------------------------------------------------------
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)
0.039673986 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039673986 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.039673986 0.000000000 0.000000000 0.500000000
Length of vectors
0.039673986 0.039673986 0.039673986
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
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 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
0.039674 0.000000 0.000000 1.000000
0.000000 0.039674 0.000000 1.000000
0.000000 0.000000 0.039674 1.000000
0.039674 0.039674 0.000000 1.000000
0.000000 0.039674 0.039674 1.000000
0.039674 0.000000 0.039674 1.000000
0.039674 0.039674 0.039674 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 1533
number of dos NEDOS = 3000 number of ions NIONS = 204
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 262144
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 2242
dimension x,y,z NGX = 64 NGY = 64 NGZ = 64
dimension x,y,z NGXF= 128 NGYF= 128 NGZF= 128
support grid NGXF= 128 NGYF= 128 NGZF= 128
ions per type = 102 102
NGX,Y,Z is equivalent to a cutoff of 8.44, 8.44, 8.44 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.88, 16.88, 16.88 a.u.
SYSTEM = optical spectra(BN)51 structure opt. fro
POSCAR = optical spectra(BN)51 structure opt. fro
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. 20.55 20.55 20.55*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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
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= -0.363E-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 = 14.00 10.81
Ionic Valenz
ZVAL = 5.00 3.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.82
virtual crystal weights
VCA = 1.00 1.00
NELECT = 816.0000 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 = 0.16E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 9.81 66.22
Fermi-wavevector in a.u.,A,eV,Ry = 1.213875 2.293892 20.048091 1.473493
Thomas-Fermi vector in A = 2.349313
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 1125
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 : 2001.67
direct lattice vectors reciprocal lattice vectors
12.602716470 0.000000000 0.000000000 0.079347973 0.000000000 0.000000000
0.000000000 12.602716470 0.000000000 0.000000000 0.079347973 0.000000000
0.000000000 0.000000000 12.602716470 0.000000000 0.000000000 0.079347973
length of vectors
12.602716470 12.602716470 12.602716470 0.079347973 0.079347973 0.079347973
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.03967399 0.00000000 0.00000000 0.125
0.00000000 0.03967399 0.00000000 0.125
0.00000000 0.00000000 0.03967399 0.125
0.03967399 0.03967399 0.00000000 0.125
0.00000000 0.03967399 0.03967399 0.125
0.03967399 0.00000000 0.03967399 0.125
0.03967399 0.03967399 0.03967399 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
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.06984579 0.43031045 0.10590993
0.24128426 0.54481990 0.12750517
0.09176132 0.63459334 0.10230434
0.92294643 0.63492061 0.98964895
0.98651200 0.51570694 0.78042627
0.09435794 0.65945548 0.89345838
0.85349136 0.74946518 0.81597860
0.92148712 0.84247221 0.66287533
0.69823466 0.76554613 0.68657656
0.94459208 0.44927104 0.27438802
0.85859756 0.40080057 0.44461353
0.05626341 0.40237765 0.45776022
0.62642904 0.98649326 0.95108395
0.69103640 0.80655995 0.01862192
0.80064746 0.98838744 0.02668447
0.21812620 0.92501501 0.27062599
0.24017288 0.72873842 0.22265914
0.34470482 0.86258425 0.13341209
0.12280486 0.56409893 0.54586315
0.23248616 0.40269002 0.56556589
0.29038819 0.59668214 0.63469587
0.46470839 0.65906039 0.74053506
0.54816079 0.49635631 0.83373869
0.47681329 0.65943585 0.93266409
0.29052816 0.51093667 0.37620032
0.41179750 0.65365352 0.44397496
0.41434324 0.46898376 0.54374282
0.99552435 0.24329363 0.97186082
0.19224409 0.18160272 0.19887309
0.13604482 0.33961452 0.08199138
0.70274816 0.25635770 0.41979393
0.75646744 0.27520642 0.61618569
0.85940800 0.15207443 0.49102864
0.59333505 0.63445624 0.37899104
0.72434686 0.67028961 0.51409162
0.55382832 0.77276631 0.53150088
0.81141938 0.59035253 0.68668014
0.57423088 0.55660346 0.46588780
0.61993373 0.55562471 0.65803387
0.58691714 0.13872828 0.79829926
0.70520715 0.17267636 0.96384616
0.50807064 0.22251573 0.96212600
0.58611248 0.80491258 0.22725837
0.82211860 0.86100255 0.17109676
0.55827700 0.97692004 0.20512471
0.66773273 0.95630457 0.72396742
0.57537360 0.81477234 0.84162555
0.33714859 0.98346558 0.74839287
0.16121099 0.00547534 0.89496018
0.18609919 0.17791364 0.98881647
0.22312185 0.00944774 0.08762981
0.77634262 0.24155451 0.81054167
0.71948694 0.42061882 0.76037256
0.67118515 0.35306613 0.93660141
0.91298306 0.44334615 0.60757975
0.95252011 0.66783455 0.57505267
0.00790254 0.58609743 0.39669162
0.43963805 0.04617701 0.90630231
0.50297875 0.88298853 0.02750789
0.31812627 0.90448502 0.94443420
0.98248471 0.85746697 0.47581185
0.17981221 0.75604228 0.53452015
0.10018881 0.80183477 0.35517932
0.87677120 0.95727074 0.82411735
0.02056132 0.08528097 0.77195924
0.97795351 0.04260809 0.96352585
0.64631375 0.13565391 0.27783656
0.53067282 0.91632829 0.40124851
0.76766475 0.97219861 0.33072792
0.28558419 0.08436207 0.58551664
0.21054416 0.14440948 0.77000314
0.10385547 0.15772879 0.59689134
0.57797138 0.34170141 0.55160517
0.38532138 0.28085836 0.52917600
0.43602750 0.26917182 0.34220634
0.88716323 0.55122637 0.26196008
0.75700713 0.68281042 0.20307012
0.91207540 0.74516098 0.31047393
0.60466074 0.32569866 0.24636287
0.49549864 0.17018313 0.16363226
0.46515776 0.34404774 0.13004364
0.32974373 0.48978842 0.18018760
0.44044761 0.50822335 0.01859497
0.41541979 0.67130550 0.14434775
0.39988503 0.37593628 0.34507855
0.21622069 0.34310585 0.27357847
0.22007833 0.22110559 0.43864590
0.09929094 0.75412171 0.71349815
0.27463378 0.73202784 0.79897442
0.29506339 0.79014479 0.69372098
0.84484780 0.07788621 0.65905337
0.64197473 0.08301194 0.60523001
0.80038401 0.94849111 0.53161804
0.90161149 0.33084556 0.11925081
0.86949804 0.25953092 0.30150952
0.89535385 0.14145961 0.11901905
0.61490871 0.97199844 0.45535085
0.41240085 0.92624404 0.57313529
0.46725147 0.10448176 0.48664968
0.77026756 0.51188656 0.10304429
0.60256548 0.61114001 0.07510862
0.75143399 0.63462952 0.94680525
0.13091733 0.52330987 0.10974800
0.19610212 0.64981710 0.15504287
0.97262901 0.40595950 0.16110825
0.84994439 0.68518525 0.91146369
0.03512176 0.58563755 0.83668437
0.03895593 0.64958554 0.00123815
0.99087903 0.74629591 0.65496869
0.88252421 0.85545856 0.77320924
0.78506019 0.70285837 0.73120690
0.87763272 0.36499655 0.33767430
0.95562498 0.39125865 0.51291730
0.01988127 0.47536928 0.37501362
0.61025592 0.86290328 0.94901645
0.76731538 0.87311638 0.06907668
0.70698211 0.05433197 0.98141119
0.18873528 0.82012961 0.28061924
0.34155812 0.75563846 0.16774699
0.26208852 0.93737312 0.17025156
0.13796032 0.45283631 0.52642247
0.30804043 0.48775177 0.59584844
0.20295818 0.63894555 0.57016606
0.53604170 0.56538317 0.73875911
0.48227438 0.54323456 0.91992907
0.50633646 0.71878093 0.84168714
0.35810121 0.60067678 0.35380903
0.46218393 0.56057216 0.49250581
0.36662250 0.44109425 0.42941322
0.96194612 0.14198601 0.01990678
0.18450513 0.29347560 0.17708714
0.10573789 0.26031209 0.00525232
0.67520597 0.29652565 0.52578126
0.82428552 0.18788620 0.59491192
0.80456458 0.18827358 0.38764057
0.68592301 0.69545249 0.39882970
0.65504435 0.74847858 0.58191546
0.51719641 0.70205667 0.44311247
0.83379782 0.61868496 0.56040135
0.64155277 0.58368523 0.55115900
0.71772091 0.51669089 0.70067918
0.68857487 0.17833111 0.83891618
0.61730028 0.25997424 0.96487057
0.50483455 0.13981587 0.88133902
0.66944667 0.73619795 0.26467286
0.80962446 0.96067758 0.22853330
0.55079647 0.88318507 0.14047936
0.64431651 0.84944293 0.75386475
0.35460284 0.89770547 0.67348458
0.61369977 0.06155620 0.71538642
0.19470079 0.12042014 0.88499871
0.19821044 0.12018424 0.10080762
0.22526540 0.96653557 0.98200517
0.75366885 0.31489850 0.72376862
0.64042814 0.42495751 0.84808524
0.78004194 0.28371621 0.92797325
0.91575714 0.51442049 0.69709813
0.02749251 0.61237495 0.50727501
0.84720115 0.48617076 0.51991981
0.51428838 0.98716771 0.96676325
0.38563726 0.87383759 0.02934544
0.36060652 0.97477393 0.86081247
0.90427530 0.87883248 0.55574132
0.09991048 0.80539361 0.46713576
0.98842607 0.81302813 0.36795802
0.91723251 0.04687128 0.74926062
0.05513078 0.03963467 0.87413580
0.88506939 0.98763279 0.93701609
0.56414871 0.09178305 0.21085485
0.55772581 0.89906361 0.29192295
0.74010384 0.09115831 0.32310573
0.27958339 0.07613592 0.70180083
0.10730303 0.13712745 0.70495174
0.19613041 0.14867519 0.53596276
0.47247597 0.35659797 0.55302338
0.43433096 0.21275437 0.44717319
0.65096978 0.24979305 0.31874717
0.80037578 0.57478155 0.19382775
0.83543441 0.76370634 0.22923224
0.93477982 0.63388627 0.32506830
0.49169377 0.27026509 0.23415316
0.47911591 0.23599398 0.07427554
0.58583389 0.39742693 0.16519193
0.40816845 0.44113590 0.09958405
0.48054515 0.62684553 0.05173457
0.38397250 0.59734633 0.22327754
0.29850824 0.42550296 0.28624992
0.21375880 0.23700909 0.32558365
0.27515185 0.30338041 0.51221311
0.15829605 0.71797160 0.80906573
0.34982683 0.66985238 0.71233711
0.18711276 0.78144586 0.64452061
0.73259784 0.00369206 0.63324285
0.72886871 0.94931907 0.43444402
0.86001901 0.05398980 0.54194600
0.88689888 0.23996679 0.18840857
0.83718946 0.04672027 0.13089037
0.89830849 0.29915647 0.00514859
0.49255390 0.87257481 0.50823097
0.38591067 0.04275019 0.54277521
0.57539345 0.06483396 0.51446969
0.64770787 0.51160801 0.10607606
0.67745496 0.68498979 0.02050166
0.81890351 0.57710377 0.02181096
position of ions in cartesian coordinates (Angst):
0.88024669 5.42308060 1.33475282
3.04083712 6.86621073 1.60691151
1.15644190 7.99759994 1.28931259
11.63163217 8.00172443 12.47226512
12.43273103 6.49930835 9.83549101
1.18916636 8.31093044 11.26000264
10.75630962 9.44529717 10.28354694
11.61324090 10.61743840 8.35402984
8.79965345 9.64796082 8.65272972
11.90442616 5.66203554 3.45803442
10.82066161 5.05117594 5.60333826
0.70907180 5.07105144 5.76902226
7.89470758 12.43249486 11.98624136
8.70893582 10.16484637 0.23468678
10.09033293 12.45636667 0.33629681
2.74898265 11.65770190 3.41062262
3.02683071 9.18408369 2.80611001
4.34421711 10.87090473 1.68135474
1.54767483 7.10917888 6.87935851
2.92995716 5.07498815 7.12766656
3.65968002 7.51981583 7.99889209
5.85658808 8.30595123 9.33275340
6.90831502 6.25543784 10.50737232
6.00914270 8.31068305 11.75410109
3.66144403 6.43918999 4.74114597
5.18976714 8.23780998 5.59529054
5.22185037 5.91046936 6.85263659
12.54631112 3.06616064 12.24808636
2.42279776 2.28868759 2.50634117
1.71453429 4.28006550 1.03331412
8.85653581 3.23080341 5.29054388
9.53354467 3.46834848 7.76561354
10.83087536 1.91655092 6.18829473
7.47763341 7.99587211 4.77631662
9.12873810 8.44746991 6.47895093
6.97974129 9.73895470 6.69835489
10.22608838 7.44004555 8.65403511
7.23686897 7.01471559 5.87145185
7.81284903 7.00238068 8.29301429
7.39675031 1.74835318 10.06073923
8.88752576 2.17619121 12.14707988
6.40307022 2.80430266 12.12540119
7.38660940 10.14408503 2.86407280
10.36092762 10.85097102 2.15628396
7.03580674 12.31184628 2.58512856
8.41524627 12.05203535 9.12395613
7.25127035 10.26834479 10.60676818
4.24898809 12.39433786 9.43178315
2.03169640 0.06900416 11.27892940
2.34535533 2.24219516 12.46177361
2.81194141 0.11906719 1.10437365
9.78402592 3.04424300 10.21502685
9.06748991 5.30093973 9.58275979
8.45875614 4.44959233 11.80372202
11.50606665 5.58736583 7.65715532
12.00434088 8.41652948 7.24722576
0.09959347 7.38641973 4.99939201
5.54063369 0.58195576 11.42187105
6.33889858 11.12805409 0.34667414
4.00925518 11.39896826 11.90243645
12.38197624 10.80641311 5.99652184
2.26612230 9.52818649 6.73640590
1.26265117 10.10529626 4.47622427
11.04969884 12.06421172 10.38611730
0.25912849 1.07477189 9.72878343
12.32487081 0.53697768 12.14304310
8.14530894 1.70960777 3.50149539
6.68791909 11.54822563 5.05682121
9.67466119 12.25234343 4.16807020
3.59913657 1.06319125 7.37910020
2.65342835 1.81995173 9.70413125
1.30886104 1.98781122 7.52245232
7.28400943 4.30636599 6.95172356
4.85609610 3.53957828 6.66905509
5.49513096 3.39229613 4.31272948
11.18066665 6.94694965 3.30140861
9.54034623 8.60526613 2.55923515
11.49462767 9.39105256 3.91281491
7.62036787 4.10468787 3.10484140
6.24462887 2.14476974 2.06221098
5.86225136 4.33593612 1.63890312
4.15566674 6.17266459 2.27085323
5.55083635 6.40499478 0.23434713
5.23541783 8.46027288 1.81917377
5.03963765 4.73781835 4.34892713
2.72496805 4.32406575 3.44783189
2.77358479 2.78653106 5.52812991
1.25133556 9.50398210 8.99201489
3.46113166 9.22553932 10.06924808
3.71860024 9.95797076 8.74276882
10.64737728 0.98157782 8.30586276
8.09062550 1.04617594 7.62754222
10.08701275 11.95356453 6.69983143
11.36275397 4.16955279 1.50288415
10.95803727 3.27079460 3.79983899
11.28389071 1.78277536 1.49996334
7.74952013 12.24982075 5.73865766
5.19737098 11.67319102 7.22306156
5.88863780 1.31675400 6.13310794
9.70746366 6.45116118 1.29863797
7.59396190 7.70202427 0.94657264
9.47010952 7.99805590 11.93231812
1.64991399 6.59512592 1.38312293
2.47141942 8.18946067 1.95396133
12.25776764 5.11619248 2.03040160
10.71160816 8.63519544 11.48691846
0.44262958 7.38062400 10.54449589
0.49095054 8.18654238 0.01560405
12.48776747 9.40535576 8.25438470
11.12220240 10.78110168 9.74453682
9.89389099 8.85792476 9.21519324
11.06055633 4.59994803 4.25561346
12.04347067 4.93092183 6.46415130
0.25055801 5.99094425 4.72619033
7.69088233 10.87492538 11.96018524
9.67025818 11.00363818 0.87055381
8.90989508 0.68473041 12.36844697
2.37857722 10.33586094 3.53656472
4.30456014 9.52309727 2.11406775
3.30302731 11.81344766 2.14563214
1.73867480 5.70696762 6.63435313
3.88214620 6.14699727 7.50930895
2.55782440 8.05244961 7.18564119
6.75558156 7.12536379 9.31037160
6.07796727 6.84623114 11.59360524
6.38121484 9.05859226 10.60754438
4.51304802 7.57015915 4.45895489
5.82477303 7.06473199 6.20691108
4.62043942 5.55898577 5.41177306
12.12313421 1.78940943 0.25087950
2.32526584 3.69858978 2.23177902
1.33258465 3.28063946 0.06619350
8.50942940 3.73702869 6.62627215
10.38823670 2.36787651 7.49750625
10.13969928 2.37275855 4.88532420
8.64449322 8.76459055 5.02633763
8.25533822 9.43286333 7.33371555
6.51807971 8.84782116 5.58442082
10.50811752 7.79711114 7.06257932
8.08530766 7.35601946 6.94610061
9.04523313 6.51170879 8.83046104
8.67791385 2.24745642 10.57262276
7.77966041 3.27638164 12.15999022
6.36228670 1.76205977 11.10726578
8.43684657 9.27809403 3.33559701
10.20346752 12.10714716 2.88014038
6.94153174 11.13053103 1.77042154
8.12013829 10.70528840 9.50074370
4.46895905 11.31352751 8.48773521
7.73428420 0.77577534 9.01581222
2.45375885 1.51762088 11.15338782
2.49798998 1.51464790 1.27044985
2.83895597 12.18097375 12.37593273
9.49827483 3.96857651 9.12145071
8.07113427 5.35561901 10.68817782
9.83064740 3.57559495 11.69498376
11.54102759 6.48309558 8.78533008
0.34648031 7.71758787 6.39304312
10.67703589 6.12707224 6.55240195
6.48143064 12.44099476 12.18384313
4.86007705 11.01272739 0.36983226
4.54462173 12.28479946 10.84857549
11.39632522 11.07567657 7.00385029
1.25914345 10.15014731 5.88717954
12.45685351 10.24636300 4.63727060
11.55962126 0.59070545 9.44271916
0.69479759 0.49950451 11.01648564
11.15427858 12.44685603 11.80894811
7.10980624 1.15671576 2.65734389
7.02886025 11.33064377 3.67902217
9.32731885 1.14884233 4.07200991
3.52351019 0.95951941 8.84459688
1.35230966 1.72817837 8.88430690
2.47177595 1.87371127 6.75458670
5.95448069 4.49410311 6.96959686
5.47374994 2.68128300 5.63559693
8.20398757 3.14807099 4.01708021
10.08690902 7.24380891 2.44275618
10.52874300 9.62477447 2.88894893
11.78076503 7.98868894 4.09674362
6.19667717 3.40607430 2.95096589
6.03816197 2.97416522 0.93607357
7.38309841 5.00865892 2.08186706
5.14403125 5.55951067 1.25502955
6.05617428 7.89995649 0.65199612
4.83909655 7.52818643 2.81390353
3.76201471 5.36249316 3.60752658
2.69394155 2.98695836 4.10323843
3.46766075 3.82341729 6.45527660
1.99496024 9.04839251 10.19642600
4.40876835 8.44195962 8.97738263
2.35812906 9.84834061 8.12271051
9.23272286 0.04652999 7.98058010
9.18572570 11.96399908 5.47517481
10.83857574 0.68041814 6.82999178
11.17733512 3.02423342 2.37445979
10.55086140 0.58880232 1.64957422
11.32112720 3.77018417 0.06488622
6.20751715 10.99681293 6.40509082
4.86352276 0.53876852 6.84044208
7.25152051 0.81708402 6.48371564
8.16287864 6.44765069 1.33684651
8.53777278 8.63273211 0.25837661
10.32040875 7.27307519 0.27487734
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 36377
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 36434
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 36434
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 36434
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 36332
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 36332
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 36332
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 36120
maximum and minimum number of plane-waves per node : 2480 2389
maximum number of plane-waves: 36434
maximum index in each direction:
IXMAX= 20 IYMAX= 20 IZMAX= 20
IXMIN= -21 IYMIN= -21 IZMIN= -21
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 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 84 to avoid them
WARNING: aliasing errors must be expected set NGZ to 84 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 1553485. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 10419. kBytes
fftplans : 5593. kBytes
grid : 11027. kBytes
one-center: 43. kBytes
wavefun : 1496403. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 41 NGZ = 41
(NGX =128 NGY =128 NGZ =128)
gives a total of 68921 points
initial charge density was supplied:
number of electron 815.9999925 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 279 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.141
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 : 36792
total energy-change (2. order) : 0.2568729E+05 (-0.4720175E+05)
number of electron 815.9999925 magnetization
augmentation part 815.9999925 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19543.83809368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -125.62693381
PAW double counting = 210362.42011696 -208024.87782048
entropy T*S EENTRO = -0.03356533
eigenvalues EBANDS = 25557.11724911
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 25687.29193887 eV
energy without entropy = 25687.32550420 energy(sigma->0) = 25687.30872153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 40840
total energy-change (2. order) :-0.6072803E+04 (-0.5370822E+04)
number of electron 815.9999925 magnetization
augmentation part 815.9999925 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19543.83809368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -125.62693381
PAW double counting = 210362.42011696 -208024.87782048
entropy T*S EENTRO = -0.00033842
eigenvalues EBANDS = 19484.28067057
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 19614.48858723 eV
energy without entropy = 19614.48892566 energy(sigma->0) = 19614.48875644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 42288
total energy-change (2. order) :-0.4431655E+03 (-0.4350382E+03)
number of electron 815.9999925 magnetization
augmentation part 815.9999925 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19543.83809368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -125.62693381
PAW double counting = 210362.42011696 -208024.87782048
entropy T*S EENTRO = -0.00010364
eigenvalues EBANDS = 19041.11497016
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 19171.32312160 eV
energy without entropy = 19171.32322524 energy(sigma->0) = 19171.32317342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 44648
total energy-change (2. order) :-0.1378962E+02 (-0.1368355E+02)
number of electron 815.9999925 magnetization
augmentation part 815.9999925 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19543.83809368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -125.62693381
PAW double counting = 210362.42011696 -208024.87782048
entropy T*S EENTRO = -0.00011018
eigenvalues EBANDS = 19027.32535174
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 19157.53349664 eV
energy without entropy = 19157.53360682 energy(sigma->0) = 19157.53355173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 42264
total energy-change (2. order) :-0.6494547E+00 (-0.6468530E+00)
number of electron 816.0000014 magnetization
augmentation part 44.5921018 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19543.83809368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -125.62693381
PAW double counting = 210362.42011696 -208024.87782048
entropy T*S EENTRO = -0.00011092
eigenvalues EBANDS = 19026.67589782
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 19156.88404198 eV
energy without entropy = 19156.88415290 energy(sigma->0) = 19156.88409744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6260628E+04 (-0.7796107E+04)
number of electron 816.0000017 magnetization
augmentation part 25.6246087 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -21158.87322142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1114.33159352
PAW double counting = 162708.00387832 -160453.76762164
entropy T*S EENTRO = -0.04665981
eigenvalues EBANDS = 13224.43069994
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 12896.25620390 eV
energy without entropy = 12896.30286370 energy(sigma->0) = 12896.27953380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6945532E+04 (-0.4828560E+04)
number of electron 815.9999967 magnetization
augmentation part 24.5504237 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -17028.04681624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1080.68684587
PAW double counting = 236880.29350709 -234799.71719773
entropy T*S EENTRO = -0.05533845
eigenvalues EBANDS = 2355.42331711
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 5950.72398238 eV
energy without entropy = 5950.77932083 energy(sigma->0) = 5950.75165161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
CMBJ = 1.4744
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3637109E+04 (-0.3212362E+04)
number of electron 815.9999925 magnetization
augmentation part 29.2289545 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -17315.29728449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1885.26040271
PAW double counting = 323732.06703483 -321552.28180497
entropy T*S EENTRO = -0.03238573
eigenvalues EBANDS = -1898.20907872
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 2313.61491699 eV
energy without entropy = 2313.64730273 energy(sigma->0) = 2313.63110986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
CMBJ = 1.4316
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1309485E+04 (-0.1210386E+04)
number of electron 815.9999926 magnetization
augmentation part 28.8040418 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19362.58068540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2330.55934816
PAW double counting = 239095.52132430 -236929.59373065
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1591.87485546
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 1004.13000131 eV
energy without entropy = 1004.13000131 energy(sigma->0) = 1004.13000131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4423796E+03 (-0.2489443E+03)
number of electron 815.9999931 magnetization
augmentation part 25.0137417 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19598.57651911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1986.43347414
PAW double counting = 169823.69824450 -168049.39514935
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1062.54065878
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 561.75037749 eV
energy without entropy = 561.75037749 energy(sigma->0) = 561.75037749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6925595E+02 (-0.1212234E+03)
number of electron 815.9999934 magnetization
augmentation part 21.9519989 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19340.17491599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2232.58660687
PAW double counting = 164840.95422805 -163080.27253751
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1622.72993735
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 492.49443017 eV
energy without entropy = 492.49443017 energy(sigma->0) = 492.49443017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3436921E+02 (-0.5149661E+02)
number of electron 815.9999934 magnetization
augmentation part 20.3600079 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19164.20284563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2398.82802119
PAW double counting = 179422.53785247 -177679.03818255
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1913.39219011
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 526.86364147 eV
energy without entropy = 526.86364147 energy(sigma->0) = 526.86364147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5490949E+02 (-0.2317005E+02)
number of electron 815.9999933 magnetization
augmentation part 19.8096535 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19159.79695119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2511.22206872
PAW double counting = 195997.20071642 -194275.21769961
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1953.76598889
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 581.77313154 eV
energy without entropy = 581.77313154 energy(sigma->0) = 581.77313154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3746850E+02 (-0.1312424E+02)
number of electron 815.9999931 magnetization
augmentation part 19.7275825 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19236.75124505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2583.07165970
PAW double counting = 207074.87858531 -205373.97175356
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1890.11659857
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 619.24163392 eV
energy without entropy = 619.24163392 energy(sigma->0) = 619.24163392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1720939E+02 (-0.7490949E+01)
number of electron 815.9999930 magnetization
augmentation part 19.7544588 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19314.74307759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2625.38052094
PAW double counting = 211787.23516519 -210102.71946183
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1820.83310514
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 636.45102767 eV
energy without entropy = 636.45102767 energy(sigma->0) = 636.45102767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3912613E+01 (-0.4643642E+01)
number of electron 815.9999930 magnetization
augmentation part 19.7529977 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19364.65705698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2648.98512137
PAW double counting = 212433.94147448 -210760.28710713
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1779.74977749
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 640.36364034 eV
energy without entropy = 640.36364034 energy(sigma->0) = 640.36364034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1400358E+01 (-0.5041699E+01)
number of electron 815.9999929 magnetization
augmentation part 19.7104959 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19387.56688792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2661.82302654
PAW double counting = 211381.98417290 -209714.72325829
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1764.68475659
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 638.96328274 eV
energy without entropy = 638.96328274 energy(sigma->0) = 638.96328274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2018871E+01 (-0.2718284E+01)
number of electron 815.9999929 magnetization
augmentation part 19.6510292 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19393.77372353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2668.72722996
PAW double counting = 210027.48908554 -208363.59175870
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1764.03740806
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 636.94441131 eV
energy without entropy = 636.94441131 energy(sigma->0) = 636.94441131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1757967E+01 (-0.2339754E+01)
number of electron 815.9999929 magnetization
augmentation part 19.5981986 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19396.86518244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2673.42897302
PAW double counting = 208905.93543922 -207243.71870289
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1765.72506843
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 635.18644458 eV
energy without entropy = 635.18644458 energy(sigma->0) = 635.18644458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3884279E+00 (-0.2465952E+01)
number of electron 815.9999929 magnetization
augmentation part 19.5620593 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19399.67183637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2676.69267518
PAW double counting = 208129.31866179 -206467.83661733
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1765.83585273
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 634.79801664 eV
energy without entropy = 634.79801664 energy(sigma->0) = 634.79801664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6031956E+00 (-0.1863758E+01)
number of electron 815.9999928 magnetization
augmentation part 19.5425831 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19404.10574404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2679.16661975
PAW double counting = 207643.04273185 -205981.81431967
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1763.01906180
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 635.40121219 eV
energy without entropy = 635.40121219 energy(sigma->0) = 635.40121219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1111256E+01 (-0.2081855E+01)
number of electron 815.9999928 magnetization
augmentation part 19.5353839 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19411.74427988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2681.42454796
PAW double counting = 207365.77719638 -205704.59927104
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1756.47671107
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 636.51246844 eV
energy without entropy = 636.51246844 energy(sigma->0) = 636.51246844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1615606E+01 (-0.1713109E+01)
number of electron 815.9999928 magnetization
augmentation part 19.5365880 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19419.62543311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2683.19099440
PAW double counting = 207212.37587681 -205551.14622140
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1748.79812786
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 638.12807493 eV
energy without entropy = 638.12807493 energy(sigma->0) = 638.12807493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1473648E+01 (-0.1599535E+01)
number of electron 815.9999928 magnetization
augmentation part 19.5415476 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19428.21434720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2684.70934979
PAW double counting = 207131.19219758 -205469.88607020
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1740.33039345
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 639.60172261 eV
energy without entropy = 639.60172261 energy(sigma->0) = 639.60172261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1438446E+01 (-0.1833522E+01)
number of electron 815.9999927 magnetization
augmentation part 19.5480730 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19436.97216640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2686.03387482
PAW double counting = 207094.11363019 -205432.73757974
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1731.52857659
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 641.04016837 eV
energy without entropy = 641.04016837 energy(sigma->0) = 641.04016837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1349279E+01 (-0.9967870E+00)
number of electron 815.9999927 magnetization
augmentation part 19.5546745 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19444.92844862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2687.09467646
PAW double counting = 207081.52414512 -205420.07008205
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1723.36182917
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 642.38944784 eV
energy without entropy = 642.38944784 energy(sigma->0) = 642.38944784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1157248E+01 (-0.5381804E+00)
number of electron 815.9999927 magnetization
augmentation part 19.5606464 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19452.36538801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2688.02368434
PAW double counting = 207084.20702989 -205422.68438089
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1715.76523585
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 643.54669558 eV
energy without entropy = 643.54669558 energy(sigma->0) = 643.54669558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1018355E+01 (-0.6243501E+00)
number of electron 815.9999927 magnetization
augmentation part 19.5659053 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19458.88336991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2688.76802834
PAW double counting = 207093.09925077 -205431.52515965
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1709.02468556
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 644.56505008 eV
energy without entropy = 644.56505008 energy(sigma->0) = 644.56505008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9918530E+00 (-0.3987464E+00)
number of electron 815.9999927 magnetization
augmentation part 19.5706890 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19464.72172161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2689.37579341
PAW double counting = 207106.25601837 -205444.63269375
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1702.85147943
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 645.55690310 eV
energy without entropy = 645.55690310 energy(sigma->0) = 645.55690310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8104629E+00 (-0.3451744E+00)
number of electron 815.9999927 magnetization
augmentation part 19.5745665 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19470.08609529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2689.87255899
PAW double counting = 207118.66243593 -205457.00135420
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1697.21116553
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 646.36736599 eV
energy without entropy = 646.36736599 energy(sigma->0) = 646.36736599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7612967E+00 (-0.1924343E+00)
number of electron 815.9999926 magnetization
augmentation part 19.5779208 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19474.86448948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2690.30019405
PAW double counting = 207131.69749954 -205470.00527234
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1692.13025513
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 647.12866273 eV
energy without entropy = 647.12866273 energy(sigma->0) = 647.12866273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6598222E+00 (-0.2020751E+00)
number of electron 815.9999926 magnetization
augmentation part 19.5806919 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19479.16072352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2690.65901219
PAW double counting = 207144.39786836 -205482.68632538
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1687.55233278
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 647.78848497 eV
energy without entropy = 647.78848497 energy(sigma->0) = 647.78848497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6032183E+00 (-0.2147578E+00)
number of electron 815.9999926 magnetization
augmentation part 19.5831583 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19482.95804547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2690.95886041
PAW double counting = 207156.61071816 -205494.88472485
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1683.46609109
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 648.39170325 eV
energy without entropy = 648.39170325 energy(sigma->0) = 648.39170325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5594523E+00 (-0.1193493E+00)
number of electron 815.9999926 magnetization
augmentation part 19.5854589 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19486.42421363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2691.22095990
PAW double counting = 207168.18286156 -205506.44739126
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1679.71204710
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 648.95115557 eV
energy without entropy = 648.95115557 energy(sigma->0) = 648.95115557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4722888E+00 (-0.2548208E+00)
number of electron 815.9999926 magnetization
augmentation part 19.5875517 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19489.63161430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2691.45215725
PAW double counting = 207178.21113849 -205516.47153390
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1676.26768930
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 649.42344433 eV
energy without entropy = 649.42344433 energy(sigma->0) = 649.42344433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4739823E+00 (-0.1727894E+00)
number of electron 815.9999926 magnetization
augmentation part 19.5893958 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19492.59133638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2691.65136430
PAW double counting = 207189.13561491 -205527.39143241
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1673.03776988
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 649.89742664 eV
energy without entropy = 649.89742664 energy(sigma->0) = 649.89742664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4025482E+00 (-0.1106796E+00)
number of electron 815.9999926 magnetization
augmentation part 19.5909592 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19495.24609857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2691.82697953
PAW double counting = 207199.03178630 -205537.28621355
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1670.15746492
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 650.29997489 eV
energy without entropy = 650.29997489 energy(sigma->0) = 650.29997489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3289702E+00 (-0.1221231E+00)
number of electron 815.9999926 magnetization
augmentation part 19.5922053 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19497.60344406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2691.97978229
PAW double counting = 207207.24640064 -205545.50415727
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1667.62062266
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 650.62894504 eV
energy without entropy = 650.62894504 energy(sigma->0) = 650.62894504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3198158E+00 (-0.1123098E+00)
number of electron 815.9999926 magnetization
augmentation part 19.5932392 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19499.68639206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2692.11236989
PAW double counting = 207215.45603604 -205553.71590736
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1665.34833181
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 650.94876080 eV
energy without entropy = 650.94876080 energy(sigma->0) = 650.94876080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3086925E+00 (-0.6979913E-01)
number of electron 815.9999926 magnetization
augmentation part 19.5942442 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19501.57936091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2692.23174347
PAW double counting = 207223.67403094 -205561.93368024
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1663.26626604
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 651.25745333 eV
energy without entropy = 651.25745333 energy(sigma->0) = 651.25745333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2667740E+00 (-0.1091567E+00)
number of electron 815.9999926 magnetization
augmentation part 19.5951645 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19503.32580802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2692.33706204
PAW double counting = 207231.54973230 -205569.81036297
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1661.35738216
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 651.52422729 eV
energy without entropy = 651.52422729 energy(sigma->0) = 651.52422729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2459880E+00 (-0.9229080E-01)
number of electron 815.9999926 magnetization
augmentation part 19.5960193 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19504.92688380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2692.42934922
PAW double counting = 207239.09662812 -205577.35789300
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1659.60197137
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 651.77021527 eV
energy without entropy = 651.77021527 energy(sigma->0) = 651.77021527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2298537E+00 (-0.5110907E-01)
number of electron 815.9999926 magnetization
augmentation part 19.5966267 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19506.42051317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2692.51743896
PAW double counting = 207246.15311059 -205584.41540863
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1657.96554491
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 652.00006893 eV
energy without entropy = 652.00006893 energy(sigma->0) = 652.00006893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1882743E+00 (-0.6616156E-01)
number of electron 815.9999926 magnetization
augmentation part 19.5970613 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19507.69596288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2692.59565771
PAW double counting = 207252.45138828 -205590.71658190
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1656.57714410
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 652.18834320 eV
energy without entropy = 652.18834320 energy(sigma->0) = 652.18834320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1839190E+00 (-0.5080659E-01)
number of electron 815.9999925 magnetization
augmentation part 19.5974624 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19508.79752982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2692.66686371
PAW double counting = 207258.86591656 -205597.13325949
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1655.36071488
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 652.37226217 eV
energy without entropy = 652.37226217 energy(sigma->0) = 652.37226217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1423330E+00 (-0.6226933E-01)
number of electron 815.9999925 magnetization
augmentation part 19.5977942 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19509.77129931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2692.73160578
PAW double counting = 207264.39368908 -205602.66564532
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1654.30474112
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 652.51459520 eV
energy without entropy = 652.51459520 energy(sigma->0) = 652.51459520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1467838E+00 (-0.6904468E-01)
number of electron 815.9999925 magnetization
augmentation part 19.5981831 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19510.64498474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2692.79077253
PAW double counting = 207269.98731476 -205608.26122035
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1653.34148928
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 652.66137901 eV
energy without entropy = 652.66137901 energy(sigma->0) = 652.66137901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1416644E+00 (-0.1659967E+00)
number of electron 815.9999925 magnetization
augmentation part 19.5985818 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19511.46838972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2692.84762020
PAW double counting = 207275.40862773 -205613.68453984
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1652.43126105
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 652.80304341 eV
energy without entropy = 652.80304341 energy(sigma->0) = 652.80304341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1777336E+00 (-0.6008843E-01)
number of electron 815.9999925 magnetization
augmentation part 19.5990462 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19512.29600072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2692.90219540
PAW double counting = 207281.43094380 -205619.70384140
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1651.48350612
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 652.98077706 eV
energy without entropy = 652.98077706 energy(sigma->0) = 652.98077706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1491185E+00 (-0.4964585E-01)
number of electron 815.9999925 magnetization
augmentation part 19.5994892 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1849.57245999
Ewald energy TEWEN = -18623.05820361
-Hartree energ DENC = -19513.11180185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2692.95605815
PAW double counting = 207286.79976946 -205625.07317312
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1650.57194314
atomic energy EATOM = 34235.61672971
---------------------------------------------------
free energy TOTEN = 653.12989559 eV
energy without entropy = 653.12989559 energy(sigma->0) = 653.12989559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
CMBJ = 2.0000