vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.05.27 19:59:24 running 4 mpi-ranks, on 1 nodes distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 4 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = KC4P single point, Meta-GGA MBJLDA, full Guassian smear NPAR = 1 PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 0 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NWRITE = 1 NELM = 300 METAGGA = MBJ LASPH = .TRUE. LMIXTAU = .TRUE. ALGO = Damped TIME = 0.4 ISPIN = 1 INIWAV = 1 ISTART = 0 NBANDS = 1947 ICHARG = 1 LOPTICS = .TRUE. CSHIFT = 0.1 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 NEDOS = 3000 NPAR = 4 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) POSCAR: KC4P single point, Meta-GGA MBJLDA, full positions in direct lattice No initial velocities read in METAGGA = MBJ LMAXTAU = 6 LMIXTAU = T CMBJ = 1.0000 CMBJA = -0.0120 CMBJB = 1.0230 CMBJE = 0.5000 exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.067 0.059 0.110- 187 1.12 179 1.16 2 0.285 0.157 0.144- 20 1.64 135 1.70 70 1.78 3 0.080 0.232 0.321- 141 1.32 113 1.71 4 0.228 0.208 0.473- 8 1.56 53 1.71 149 1.79 5 0.116 0.426 0.347- 61 1.62 195 1.69 120 1.73 121 1.80 6 0.714 0.197 0.658- 23 1.30 96 1.72 188 1.74 7 0.106 0.176 0.739- 26 1.59 128 1.71 56 1.73 8 0.286 0.170 0.552- 4 1.56 114 1.62 125 1.78 80 1.81 9 0.347 0.043 0.987- 115 1.36 135 1.67 10 0.585 0.351 0.343- 101 1.70 160 1.71 182 1.77 145 1.78 11 0.224 0.425 0.954- 110 1.70 64 1.77 130 1.78 76 1.80 12 0.053 0.311 0.659- 128 1.13 198 1.71 63 2.13 13 0.100 0.102 0.938- 58 1.65 187 1.66 142 1.66 14 0.201 0.533 0.790- 64 1.69 172 1.69 130 1.72 204 1.77 15 0.011 0.590 0.838- 19 1.50 204 1.78 65 1.78 102 2.24 16 0.972 0.886 0.854- 106 1.63 140 1.67 175 1.72 69 2.01 17 0.213 0.081 0.328- 124 1.33 20 1.66 134 1.71 18 0.763 0.987 0.354- 55 1.67 92 1.74 181 1.77 19 0.987 0.657 0.766- 15 1.50 212 1.68 215 1.70 81 1.83 20 0.227 0.154 0.243- 2 1.64 17 1.66 113 1.70 21 0.223 0.596 0.996- 167 1.34 130 1.78 60 1.82 22 0.405 0.299 0.330- 170 1.74 145 1.75 99 1.77 23 0.669 0.196 0.579- 6 1.30 151 1.74 93 1.82 24 0.729 0.139 0.071- 90 1.60 117 1.70 178 1.72 25 0.572 0.221 0.037- 71 1.71 178 1.75 146 1.75 26 0.201 0.145 0.733- 75 1.59 7 1.59 114 1.71 27 0.573 0.569 0.181- 78 1.68 157 1.70 163 1.75 82 1.76 28 0.571 0.531 0.977- 33 1.46 157 1.70 105 2.19 29 0.360 0.454 0.169- 118 1.28 158 1.70 123 1.73 30 0.680 0.422 0.173- 160 1.73 155 1.75 101 2.14 31 0.140 0.938 0.377- 134 1.36 41 1.36 32 0.222 0.379 0.580- 85 1.72 129 1.77 149 1.79 63 1.85 33 0.554 0.446 0.945- 34 1.32 28 1.46 34 0.536 0.371 0.910- 33 1.32 143 1.72 116 1.76 71 2.25 35 0.459 0.656 0.040- 211 1.70 86 1.74 157 1.74 36 0.299 0.829 0.144- 39 1.36 84 1.61 131 1.77 37 0.291 0.767 0.350- 83 1.70 165 1.77 131 1.78 38 0.358 0.687 0.862- 176 1.11 164 1.67 39 0.346 0.829 0.061- 36 1.36 171 1.69 88 1.80 40 0.262 0.803 0.825- 176 1.68 132 1.68 74 1.68 139 1.78 41 0.130 0.870 0.436- 31 1.36 66 1.84 57 2.07 42 0.987 0.979 0.661- 186 1.64 216 1.76 175 1.77 138 1.79 43 0.757 0.312 0.803- 201 1.75 103 1.91 96 2.14 44 0.809 0.314 0.198- 183 1.35 155 1.68 194 1.73 100 2.24 45 0.824 0.778 0.218- 46 1.59 150 1.71 209 1.72 169 1.74 107 1.74 46 0.901 0.836 0.189- 54 1.59 45 1.59 207 1.72 213 1.78 47 0.573 0.797 0.994- 91 1.54 203 1.70 48 0.513 0.598 0.666- 162 1.62 166 1.63 79 1.66 49 0.966 0.825 0.522- 52 1.65 216 1.70 108 1.82 57 2.17 50 0.904 0.408 0.699- 189 1.31 198 1.67 201 1.68 51 0.848 0.709 0.891- 205 1.31 214 1.67 215 1.72 52 0.953 0.735 0.578- 49 1.65 212 1.68 95 1.73 68 2.18 53 0.139 0.154 0.446- 210 1.56 4 1.71 54 0.897 0.935 0.193- 46 1.59 144 1.80 213 2.10 207 2.13 55 0.732 0.971 0.469- 199 1.45 18 1.67 153 1.71 181 2.17 56 0.047 0.148 0.638- 186 1.51 210 1.63 7 1.73 57 0.082 0.877 0.577- 136 1.61 138 1.65 41 2.07 49 2.17 58 0.054 0.192 0.916- 109 1.62 13 1.65 111 1.66 59 0.979 0.322 0.061- 111 1.56 194 1.61 202 1.62 191 1.62 60 0.159 0.534 0.079- 119 1.55 110 1.58 21 1.82 61 0.055 0.375 0.274- 112 1.57 5 1.62 191 1.83 62 0.263 0.495 0.349- 127 1.55 123 1.60 156 1.64 121 2.15 120 2.18 63 0.110 0.387 0.550- 195 1.50 32 1.85 149 2.13 12 2.13 64 0.190 0.434 0.832- 14 1.69 11 1.77 130 1.98 65 0.927 0.585 0.924- 193 1.72 206 1.75 15 1.78 66 0.154 0.763 0.397- 133 1.50 126 1.79 41 1.84 67 0.064 0.602 0.300- 120 1.67 122 1.71 133 1.84 197 1.85 119 2.02 68 0.029 0.633 0.522- 200 1.50 122 1.60 126 1.63 52 2.18 69 0.061 0.966 0.809- 142 1.67 16 2.01 175 2.07 138 2.11 70 0.241 0.135 0.027- 2 1.78 109 2.10 147 2.12 135 2.19 71 0.493 0.244 0.956- 143 1.61 25 1.71 154 2.15 146 2.21 34 2.25 72 0.431 0.165 0.167- 168 1.55 154 1.57 170 1.68 135 2.05 73 0.468 0.201 0.436- 148 1.62 125 1.92 151 2.10 170 2.15 184 2.19 145 2.20 74 0.228 0.853 0.723- 136 1.66 40 1.68 174 2.07 139 2.18 75 0.243 0.062 0.772- 174 1.56 26 1.59 114 1.98 142 2.15 76 0.262 0.351 0.042- 158 1.60 147 1.64 11 1.80 110 2.03 77 0.258 0.293 0.339- 121 1.54 113 1.84 149 2.08 78 0.657 0.560 0.108- 163 1.62 27 1.68 79 0.591 0.531 0.657- 161 1.53 48 1.66 152 2.10 80 0.303 0.245 0.649- 129 1.51 8 1.81 125 2.17 81 0.067 0.734 0.799- 140 1.53 139 1.59 19 1.83 212 2.06 82 0.500 0.645 0.216- 159 1.67 27 1.76 211 1.86 83 0.332 0.673 0.319- 159 1.56 156 1.65 37 1.70 84 0.334 0.869 0.244- 131 1.47 36 1.61 85 0.295 0.458 0.571- 32 1.72 137 1.83 127 1.84 172 2.18 86 0.355 0.686 0.038- 35 1.74 211 2.03 87 0.348 0.585 0.724- 162 1.53 172 1.63 137 2.01 88 0.297 0.907 0.985- 132 1.53 39 1.80 171 2.20 89 0.582 0.040 0.101- 177 1.58 180 1.58 178 1.65 168 1.74 90 0.815 0.098 0.104- 117 1.60 24 1.60 144 1.61 185 2.16 91 0.522 0.873 0.030- 47 1.54 180 1.58 171 1.58 92 0.716 0.956 0.245- 177 1.62 185 1.62 18 1.74 150 2.17 93 0.665 0.198 0.445- 184 1.56 182 1.62 23 1.82 151 1.95 94 0.853 0.926 0.657- 153 1.69 216 1.74 173 1.74 175 2.14 95 0.874 0.738 0.665- 173 1.58 215 1.65 52 1.73 96 0.806 0.210 0.720- 188 1.69 6 1.72 201 2.02 43 2.14 97 0.705 0.275 0.033- 155 1.60 146 1.76 190 1.97 98 0.896 0.608 0.153- 197 1.56 206 1.62 192 1.64 169 1.71 99 0.457 0.382 0.270- 22 1.77 145 2.03 160 2.20 100 0.873 0.432 0.241- 192 1.56 196 1.63 112 1.64 194 2.20 44 2.24 101 0.670 0.414 0.329- 10 1.70 196 1.91 160 2.01 30 2.14 102 0.017 0.519 0.696- 200 1.63 204 1.73 198 2.09 15 2.24 103 0.662 0.379 0.772- 116 1.48 152 1.67 43 1.91 161 2.02 104 0.864 0.384 0.890- 202 1.59 190 1.74 193 1.88 201 2.18 105 0.536 0.635 0.882- 164 1.63 203 1.65 166 1.66 28 2.19 106 0.930 0.853 0.956- 214 1.59 207 1.61 16 1.63 107 0.729 0.734 0.252- 150 1.61 45 1.74 169 2.03 209 2.06 163 2.13 108 0.907 0.841 0.409- 181 1.61 213 1.65 49 1.82 209 2.05 109 0.151 0.202 0.946- 58 1.62 70 2.10 110 0.171 0.438 0.062- 60 1.58 11 1.70 76 2.03 111 0.992 0.248 0.988- 59 1.56 58 1.66 112 0.964 0.411 0.290- 61 1.57 100 1.64 113 0.175 0.244 0.266- 20 1.70 3 1.71 77 1.84 114 0.256 0.105 0.637- 8 1.62 26 1.71 75 1.98 115 0.379 0.086 0.910- 9 1.36 116 0.573 0.357 0.790- 103 1.48 34 1.76 117 0.786 0.080 0.994- 90 1.60 24 1.70 118 0.371 0.513 0.106- 29 1.28 119 0.123 0.553 0.183- 60 1.55 67 2.02 120 0.132 0.532 0.341- 67 1.67 5 1.73 62 2.18 121 0.212 0.375 0.316- 77 1.54 5 1.80 62 2.15 122 0.013 0.609 0.410- 68 1.60 67 1.71 123 0.346 0.463 0.294- 62 1.60 29 1.73 124 0.275 0.069 0.391- 17 1.33 125 0.394 0.196 0.546- 8 1.78 73 1.92 80 2.17 126 0.096 0.702 0.483- 68 1.63 66 1.79 127 0.312 0.500 0.447- 62 1.55 85 1.84 128 0.079 0.279 0.726- 12 1.13 7 1.71 129 0.305 0.339 0.652- 80 1.51 32 1.77 130 0.250 0.523 0.902- 14 1.72 21 1.78 11 1.78 64 1.98 131 0.250 0.837 0.260- 84 1.47 36 1.77 37 1.78 132 0.251 0.893 0.888- 88 1.53 40 1.68 133 0.109 0.705 0.329- 66 1.50 67 1.84 134 0.153 0.995 0.305- 31 1.36 17 1.71 135 0.351 0.083 0.100- 9 1.67 2 1.70 72 2.05 70 2.19 136 0.163 0.839 0.629- 57 1.61 74 1.66 137 0.378 0.476 0.660- 85 1.83 87 2.01 138 0.094 0.949 0.661- 57 1.65 42 1.79 69 2.11 139 0.165 0.752 0.800- 81 1.59 40 1.78 74 2.18 140 0.052 0.826 0.822- 81 1.53 16 1.67 141 0.019 0.186 0.284- 3 1.32 142 0.122 0.048 0.837- 13 1.66 69 1.67 75 2.15 143 0.441 0.325 0.927- 71 1.61 34 1.72 144 0.849 0.003 0.104- 90 1.61 54 1.80 145 0.488 0.334 0.403- 22 1.75 10 1.78 99 2.03 73 2.20 146 0.611 0.312 0.982- 25 1.75 97 1.76 71 2.21 147 0.282 0.254 0.075- 76 1.64 70 2.12 148 0.514 0.112 0.457- 73 1.62 149 0.202 0.317 0.473- 32 1.79 4 1.79 77 2.08 63 2.13 150 0.730 0.826 0.204- 107 1.61 45 1.71 92 2.17 151 0.569 0.214 0.532- 23 1.74 93 1.95 73 2.10 152 0.627 0.404 0.661- 103 1.67 79 2.10 153 0.778 0.965 0.582- 94 1.69 55 1.71 154 0.480 0.236 0.112- 72 1.57 71 2.15 155 0.729 0.335 0.123- 97 1.60 44 1.68 30 1.75 156 0.279 0.586 0.296- 62 1.64 83 1.65 157 0.517 0.568 0.075- 27 1.70 28 1.70 35 1.74 158 0.335 0.359 0.123- 76 1.60 29 1.70 159 0.424 0.645 0.300- 83 1.56 82 1.67 160 0.589 0.383 0.223- 10 1.71 30 1.73 101 2.01 99 2.20 161 0.651 0.502 0.738- 79 1.53 103 2.02 162 0.414 0.586 0.643- 87 1.53 48 1.62 163 0.663 0.629 0.195- 78 1.62 27 1.75 107 2.13 164 0.441 0.627 0.839- 105 1.63 38 1.67 165 0.346 0.814 0.448- 208 1.17 37 1.77 166 0.558 0.639 0.762- 48 1.63 105 1.66 167 0.166 0.656 0.990- 21 1.34 168 0.500 0.099 0.148- 72 1.55 89 1.74 169 0.818 0.679 0.168- 98 1.71 45 1.74 107 2.03 170 0.435 0.202 0.283- 72 1.68 22 1.74 73 2.15 171 0.426 0.895 0.039- 91 1.58 39 1.69 88 2.20 172 0.261 0.542 0.689- 87 1.63 14 1.69 85 2.18 173 0.823 0.822 0.671- 95 1.58 94 1.74 174 0.259 0.978 0.716- 75 1.56 74 2.07 175 0.935 0.961 0.774- 16 1.72 42 1.77 69 2.07 94 2.14 176 0.350 0.747 0.821- 38 1.11 40 1.68 177 0.647 1.000 0.174- 89 1.58 92 1.62 178 0.623 0.126 0.053- 89 1.65 24 1.72 25 1.75 179 0.036 0.079 0.184- 1 1.16 180 0.555 0.966 0.032- 91 1.58 89 1.58 181 0.835 0.910 0.394- 108 1.61 18 1.77 55 2.17 182 0.666 0.282 0.379- 93 1.62 10 1.77 183 0.806 0.237 0.239- 44 1.35 184 0.592 0.165 0.381- 93 1.56 73 2.19 185 0.769 0.042 0.239- 92 1.62 90 2.16 186 0.984 0.078 0.632- 56 1.51 42 1.64 187 0.098 0.043 0.039- 1 1.12 13 1.66 188 0.717 0.207 0.786- 96 1.69 6 1.74 189 0.854 0.469 0.671- 50 1.31 190 0.778 0.328 0.934- 104 1.74 97 1.97 191 0.044 0.357 0.142- 59 1.62 61 1.83 192 0.858 0.521 0.197- 100 1.56 98 1.64 193 0.862 0.500 0.913- 65 1.72 104 1.88 194 0.904 0.330 0.140- 59 1.61 44 1.73 100 2.20 195 0.067 0.412 0.456- 63 1.50 5 1.69 196 0.783 0.403 0.287- 100 1.63 101 1.91 197 0.964 0.618 0.235- 98 1.56 67 1.85 198 0.995 0.399 0.642- 50 1.67 12 1.71 102 2.09 199 0.663 0.919 0.501- 55 1.45 200 0.034 0.557 0.587- 68 1.50 102 1.63 201 0.855 0.324 0.747- 50 1.68 43 1.75 96 2.02 104 2.18 202 0.932 0.373 0.974- 104 1.59 59 1.62 203 0.513 0.717 0.949- 105 1.65 47 1.70 204 0.091 0.526 0.788- 102 1.73 14 1.77 15 1.78 205 0.768 0.697 0.906- 51 1.31 206 0.937 0.576 0.051- 98 1.62 65 1.75 207 0.938 0.860 0.073- 106 1.61 46 1.72 54 2.13 208 0.334 0.776 0.521- 165 1.17 209 0.832 0.756 0.341- 45 1.72 108 2.05 107 2.06 210 0.087 0.119 0.533- 53 1.56 56 1.63 211 0.443 0.721 0.137- 35 1.70 82 1.86 86 2.03 212 0.022 0.702 0.663- 19 1.68 52 1.68 81 2.06 213 0.951 0.859 0.302- 108 1.65 46 1.78 54 2.10 214 0.898 0.762 0.980- 106 1.59 51 1.67 215 0.893 0.705 0.777- 95 1.65 19 1.70 51 1.72 216 0.935 0.916 0.575- 49 1.70 94 1.74 42 1.76 LATTYP: Found a simple tetragonal cell. ALAT = 16.0096390400 C/A-ratio = 0.8517577908 Lattice vectors: A1 = ( 16.0096390400, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 16.0096390400, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 13.6363347800) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3495.1091 direct lattice vectors reciprocal lattice vectors 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000 0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489 length of vectors 16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489 position of ions in fractional coordinates (direct lattice) 0.067293500 0.059378600 0.110375000 0.285039000 0.156970000 0.143791000 0.079978100 0.231563000 0.320806000 0.227709000 0.208366000 0.472554000 0.115991000 0.425683000 0.347209000 0.713658000 0.197049000 0.658480000 0.106199000 0.176471000 0.738642000 0.285930000 0.169736000 0.551981000 0.346521000 0.042580200 0.987085000 0.585108000 0.351277000 0.342755000 0.223834000 0.424966000 0.954167000 0.052529700 0.310704000 0.658842000 0.099726500 0.101781000 0.938462000 0.200888000 0.532664000 0.790472000 0.010728000 0.590161000 0.837551000 0.971960000 0.886254000 0.853885000 0.212608000 0.081348400 0.327739000 0.763020000 0.986573000 0.353728000 0.987222000 0.657011000 0.766059000 0.227466000 0.154362000 0.243264000 0.222806000 0.595668000 0.995860000 0.404938000 0.298775000 0.330317000 0.669090000 0.196145000 0.579042000 0.728662000 0.139438000 0.071424700 0.571525000 0.221473000 0.037021400 0.200529000 0.144772000 0.733497000 0.572749000 0.568813000 0.180653000 0.571172000 0.531168000 0.977228000 0.360033000 0.454091000 0.168933000 0.679565000 0.422393000 0.172502000 0.140116000 0.937639000 0.377095000 0.222033000 0.378983000 0.580000000 0.554055000 0.446145000 0.944996000 0.536499000 0.371476000 0.910384000 0.458970000 0.655712000 0.040253200 0.299439000 0.828848000 0.144326000 0.291462000 0.767168000 0.349627000 0.357933000 0.687059000 0.861553000 0.345640000 0.829192000 0.060990000 0.261705000 0.803265000 0.824634000 0.129538000 0.869655000 0.435972000 0.986812000 0.979225000 0.661166000 0.756841000 0.311918000 0.802840000 0.809364000 0.313650000 0.198127000 0.824253000 0.778202000 0.217742000 0.901155000 0.836144000 0.188618000 0.572677000 0.796816000 0.994084000 0.512897000 0.598119000 0.666152000 0.965816000 0.824909000 0.521920000 0.903577000 0.407945000 0.699341000 0.848495000 0.708954000 0.891367000 0.952825000 0.734844000 0.578116000 0.138660000 0.154022000 0.445647000 0.897101000 0.935014000 0.192954000 0.731977000 0.971460000 0.469059000 0.046850200 0.148223000 0.637637000 0.081603900 0.877080000 0.576867000 0.053528200 0.191902000 0.916129000 0.978591000 0.322452000 0.060577400 0.158508000 0.534364000 0.079116100 0.054912300 0.375046000 0.273732000 0.263391000 0.495411000 0.348697000 0.109880000 0.387222000 0.550145000 0.189547000 0.433994000 0.831540000 0.926844000 0.584936000 0.923557000 0.153828000 0.762702000 0.396716000 0.063589800 0.601901000 0.299817000 0.028600100 0.632652000 0.522034000 0.060955600 0.966350000 0.809413000 0.240936000 0.135065000 0.026751700 0.493173000 0.243554000 0.955573000 0.430835000 0.164868000 0.167340000 0.468292000 0.200945000 0.435724000 0.228039000 0.852876000 0.723346000 0.242893000 0.061562100 0.772174000 0.262446000 0.351052000 0.042265000 0.258478000 0.292652000 0.339007000 0.656983000 0.560410000 0.108128000 0.591353000 0.530554000 0.656950000 0.302840000 0.245023000 0.649084000 0.067447300 0.733730000 0.798829000 0.499652000 0.645032000 0.215917000 0.331993000 0.672643000 0.318970000 0.334043000 0.869439000 0.244381000 0.294577000 0.458062000 0.570639000 0.354641000 0.685514000 0.038283600 0.348196000 0.585313000 0.723958000 0.297170000 0.907099000 0.984544000 0.582261000 0.040461500 0.101024000 0.815321000 0.097850700 0.104423000 0.521923000 0.872563000 0.030439500 0.715750000 0.956498000 0.244712000 0.665108000 0.198119000 0.445448000 0.852890000 0.926466000 0.657052000 0.873543000 0.738092000 0.664561000 0.806484000 0.209871000 0.720479000 0.704863000 0.275192000 0.032522100 0.896173000 0.607675000 0.152688000 0.457323000 0.381508000 0.269769000 0.872917000 0.432455000 0.241043000 0.670062000 0.414079000 0.328906000 0.017008500 0.519425000 0.695997000 0.661751000 0.379376000 0.772234000 0.863501000 0.383733000 0.890064000 0.535878000 0.634989000 0.881582000 0.930155000 0.853327000 0.956201000 0.729144000 0.734327000 0.252234000 0.907116000 0.841447000 0.409115000 0.151131000 0.201556000 0.946261000 0.171320000 0.437965000 0.061623700 0.992343000 0.248156000 0.988467000 0.964295000 0.410552000 0.289692000 0.174986000 0.244448000 0.265840000 0.256235000 0.105256000 0.637145000 0.378861000 0.085956500 0.909799000 0.573120000 0.356726000 0.790060000 0.786395000 0.079846900 0.994105000 0.371327000 0.512977000 0.106481000 0.122936000 0.552793000 0.182696000 0.132332000 0.532153000 0.341157000 0.212356000 0.374564000 0.315737000 0.012648900 0.609490000 0.409574000 0.345951000 0.462811000 0.294334000 0.274508000 0.069005800 0.391030000 0.393858000 0.196307000 0.545748000 0.095526400 0.702087000 0.483185000 0.312331000 0.500405000 0.446914000 0.079167700 0.279224000 0.726246000 0.304722000 0.339003000 0.652199000 0.249621000 0.523468000 0.902139000 0.249570000 0.836760000 0.260061000 0.250957000 0.892928000 0.887591000 0.108863000 0.704709000 0.328860000 0.152887000 0.995073000 0.305211000 0.351036000 0.082970600 0.099963800 0.163338000 0.838804000 0.629252000 0.378181000 0.476436000 0.660009000 0.094326300 0.949415000 0.661231000 0.165334000 0.751527000 0.799994000 0.052387900 0.825735000 0.822396000 0.019476200 0.185784000 0.283670000 0.121519000 0.048230200 0.837131000 0.440643000 0.325336000 0.926506000 0.848586000 0.003050790 0.104229000 0.487849000 0.333754000 0.402772000 0.610599000 0.312168000 0.981791000 0.281970000 0.254441000 0.074695300 0.514053000 0.112324000 0.457424000 0.202127000 0.317212000 0.473366000 0.729827000 0.826389000 0.204161000 0.569482000 0.213833000 0.532122000 0.627206000 0.404165000 0.660753000 0.778088000 0.965160000 0.582163000 0.480042000 0.235645000 0.111995000 0.729023000 0.334975000 0.122532000 0.279381000 0.586186000 0.295984000 0.516622000 0.568460000 0.074983500 0.334548000 0.358863000 0.122811000 0.424176000 0.644655000 0.300360000 0.588759000 0.382960000 0.222695000 0.650826000 0.501750000 0.738496000 0.414422000 0.586385000 0.643373000 0.663378000 0.629162000 0.195266000 0.440874000 0.627252000 0.839229000 0.345930000 0.813770000 0.448004000 0.557774000 0.639124000 0.762487000 0.165697000 0.656404000 0.990437000 0.500143000 0.098920200 0.148463000 0.817731000 0.678773000 0.167534000 0.435172000 0.202236000 0.282679000 0.425940000 0.895360000 0.039269900 0.260898000 0.542360000 0.689375000 0.823045000 0.822491000 0.670603000 0.259185000 0.978419000 0.715502000 0.935450000 0.960875000 0.773863000 0.349980000 0.746787000 0.821024000 0.646880000 0.999815000 0.174015000 0.622992000 0.126029000 0.052559900 0.035861800 0.078611900 0.183810000 0.555398000 0.965508000 0.032093600 0.834796000 0.909749000 0.394419000 0.665611000 0.281957000 0.378743000 0.806330000 0.236565000 0.238959000 0.591826000 0.164972000 0.381295000 0.769144000 0.042414300 0.238649000 0.983603000 0.078429100 0.631744000 0.097861200 0.043300600 0.038915600 0.716738000 0.206645000 0.785516000 0.854143000 0.468855000 0.671391000 0.778142000 0.327836000 0.933917000 0.043794500 0.357214000 0.142163000 0.857675000 0.520806000 0.196987000 0.862319000 0.499573000 0.912914000 0.903966000 0.330223000 0.139739000 0.067460600 0.411669000 0.456070000 0.783481000 0.402881000 0.286503000 0.963522000 0.618112000 0.234675000 0.995212000 0.399265000 0.641653000 0.663390000 0.919105000 0.500863000 0.034387300 0.557458000 0.586807000 0.854766000 0.324295000 0.746928000 0.931717000 0.373240000 0.974148000 0.513405000 0.717347000 0.949019000 0.090830100 0.525675000 0.787915000 0.768287000 0.697037000 0.905928000 0.936711000 0.575681000 0.050645900 0.938383000 0.859957000 0.073417100 0.333741000 0.776237000 0.520519000 0.831511000 0.755595000 0.340876000 0.087010500 0.119246000 0.533172000 0.442787000 0.720598000 0.137139000 0.022079200 0.701549000 0.662543000 0.951258000 0.859408000 0.301605000 0.897820000 0.761710000 0.979522000 0.893215000 0.705127000 0.776984000 0.935238000 0.916104000 0.574564000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 195 195 196 196 197 197 198 198 199 199 200 200 201 201 202 202 203 203 204 204 205 205 206 206 207 207 208 208 209 209 210 210 211 211 212 212 213 213 214 214 215 215 216 216 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.031231185 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.031231185 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.036666744 0.000000000 0.000000000 0.500000000 Length of vectors 0.031231185 0.031231185 0.036666744 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.031231 0.000000 0.000000 1.000000 0.000000 0.031231 0.000000 1.000000 0.031231 0.031231 0.000000 1.000000 0.000000 0.000000 0.036667 1.000000 0.031231 0.000000 0.036667 1.000000 0.000000 0.031231 0.036667 1.000000 0.031231 0.031231 0.036667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 1947 number of dos NEDOS = 3000 number of ions NIONS = 216 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 448000 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4485 dimension x,y,z NGX = 80 NGY = 80 NGZ = 70 dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 140 support grid NGXF= 160 NGYF= 160 NGZF= 140 ions per type = 52 56 108 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.53 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.61, 16.61, 17.07 a.u. SYSTEM = KC4P single point, Meta-GGA MBJLDA, full POSCAR = KC4P single point, Meta-GGA MBJLDA, full Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 1 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = T aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 26.11 26.11 22.24*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 300; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = 0.1E-03 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 0 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.586E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 1080.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 53 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.13E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 16.18 109.20 Fermi-wavevector in a.u.,A,eV,Ry = 1.106783 2.091517 16.666712 1.224969 Thomas-Fermi vector in A = 2.243289 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009)) perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 1407 reciprocal scheme for non local part use partial core corrections no Harris-corrections to forces use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3495.11 direct lattice vectors reciprocal lattice vectors 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000 0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489 length of vectors 16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.03123119 0.00000000 0.00000000 0.125 0.00000000 0.03123119 0.00000000 0.125 0.03123119 0.03123119 0.00000000 0.125 0.00000000 0.00000000 0.03666674 0.125 0.03123119 0.00000000 0.03666674 0.125 0.00000000 0.03123119 0.03666674 0.125 0.03123119 0.03123119 0.03666674 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.06729350 0.05937860 0.11037500 0.28503900 0.15697000 0.14379100 0.07997810 0.23156300 0.32080600 0.22770900 0.20836600 0.47255400 0.11599100 0.42568300 0.34720900 0.71365800 0.19704900 0.65848000 0.10619900 0.17647100 0.73864200 0.28593000 0.16973600 0.55198100 0.34652100 0.04258020 0.98708500 0.58510800 0.35127700 0.34275500 0.22383400 0.42496600 0.95416700 0.05252970 0.31070400 0.65884200 0.09972650 0.10178100 0.93846200 0.20088800 0.53266400 0.79047200 0.01072800 0.59016100 0.83755100 0.97196000 0.88625400 0.85388500 0.21260800 0.08134840 0.32773900 0.76302000 0.98657300 0.35372800 0.98722200 0.65701100 0.76605900 0.22746600 0.15436200 0.24326400 0.22280600 0.59566800 0.99586000 0.40493800 0.29877500 0.33031700 0.66909000 0.19614500 0.57904200 0.72866200 0.13943800 0.07142470 0.57152500 0.22147300 0.03702140 0.20052900 0.14477200 0.73349700 0.57274900 0.56881300 0.18065300 0.57117200 0.53116800 0.97722800 0.36003300 0.45409100 0.16893300 0.67956500 0.42239300 0.17250200 0.14011600 0.93763900 0.37709500 0.22203300 0.37898300 0.58000000 0.55405500 0.44614500 0.94499600 0.53649900 0.37147600 0.91038400 0.45897000 0.65571200 0.04025320 0.29943900 0.82884800 0.14432600 0.29146200 0.76716800 0.34962700 0.35793300 0.68705900 0.86155300 0.34564000 0.82919200 0.06099000 0.26170500 0.80326500 0.82463400 0.12953800 0.86965500 0.43597200 0.98681200 0.97922500 0.66116600 0.75684100 0.31191800 0.80284000 0.80936400 0.31365000 0.19812700 0.82425300 0.77820200 0.21774200 0.90115500 0.83614400 0.18861800 0.57267700 0.79681600 0.99408400 0.51289700 0.59811900 0.66615200 0.96581600 0.82490900 0.52192000 0.90357700 0.40794500 0.69934100 0.84849500 0.70895400 0.89136700 0.95282500 0.73484400 0.57811600 0.13866000 0.15402200 0.44564700 0.89710100 0.93501400 0.19295400 0.73197700 0.97146000 0.46905900 0.04685020 0.14822300 0.63763700 0.08160390 0.87708000 0.57686700 0.05352820 0.19190200 0.91612900 0.97859100 0.32245200 0.06057740 0.15850800 0.53436400 0.07911610 0.05491230 0.37504600 0.27373200 0.26339100 0.49541100 0.34869700 0.10988000 0.38722200 0.55014500 0.18954700 0.43399400 0.83154000 0.92684400 0.58493600 0.92355700 0.15382800 0.76270200 0.39671600 0.06358980 0.60190100 0.29981700 0.02860010 0.63265200 0.52203400 0.06095560 0.96635000 0.80941300 0.24093600 0.13506500 0.02675170 0.49317300 0.24355400 0.95557300 0.43083500 0.16486800 0.16734000 0.46829200 0.20094500 0.43572400 0.22803900 0.85287600 0.72334600 0.24289300 0.06156210 0.77217400 0.26244600 0.35105200 0.04226500 0.25847800 0.29265200 0.33900700 0.65698300 0.56041000 0.10812800 0.59135300 0.53055400 0.65695000 0.30284000 0.24502300 0.64908400 0.06744730 0.73373000 0.79882900 0.49965200 0.64503200 0.21591700 0.33199300 0.67264300 0.31897000 0.33404300 0.86943900 0.24438100 0.29457700 0.45806200 0.57063900 0.35464100 0.68551400 0.03828360 0.34819600 0.58531300 0.72395800 0.29717000 0.90709900 0.98454400 0.58226100 0.04046150 0.10102400 0.81532100 0.09785070 0.10442300 0.52192300 0.87256300 0.03043950 0.71575000 0.95649800 0.24471200 0.66510800 0.19811900 0.44544800 0.85289000 0.92646600 0.65705200 0.87354300 0.73809200 0.66456100 0.80648400 0.20987100 0.72047900 0.70486300 0.27519200 0.03252210 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0.12281100 0.42417600 0.64465500 0.30036000 0.58875900 0.38296000 0.22269500 0.65082600 0.50175000 0.73849600 0.41442200 0.58638500 0.64337300 0.66337800 0.62916200 0.19526600 0.44087400 0.62725200 0.83922900 0.34593000 0.81377000 0.44800400 0.55777400 0.63912400 0.76248700 0.16569700 0.65640400 0.99043700 0.50014300 0.09892020 0.14846300 0.81773100 0.67877300 0.16753400 0.43517200 0.20223600 0.28267900 0.42594000 0.89536000 0.03926990 0.26089800 0.54236000 0.68937500 0.82304500 0.82249100 0.67060300 0.25918500 0.97841900 0.71550200 0.93545000 0.96087500 0.77386300 0.34998000 0.74678700 0.82102400 0.64688000 0.99981500 0.17401500 0.62299200 0.12602900 0.05255990 0.03586180 0.07861190 0.18381000 0.55539800 0.96550800 0.03209360 0.83479600 0.90974900 0.39441900 0.66561100 0.28195700 0.37874300 0.80633000 0.23656500 0.23895900 0.59182600 0.16497200 0.38129500 0.76914400 0.04241430 0.23864900 0.98360300 0.07842910 0.63174400 0.09786120 0.04330060 0.03891560 0.71673800 0.20664500 0.78551600 0.85414300 0.46885500 0.67139100 0.77814200 0.32783600 0.93391700 0.04379450 0.35721400 0.14216300 0.85767500 0.52080600 0.19698700 0.86231900 0.49957300 0.91291400 0.90396600 0.33022300 0.13973900 0.06746060 0.41166900 0.45607000 0.78348100 0.40288100 0.28650300 0.96352200 0.61811200 0.23467500 0.99521200 0.39926500 0.64165300 0.66339000 0.91910500 0.50086300 0.03438730 0.55745800 0.58680700 0.85476600 0.32429500 0.74692800 0.93171700 0.37324000 0.97414800 0.51340500 0.71734700 0.94901900 0.09083010 0.52567500 0.78791500 0.76828700 0.69703700 0.90592800 0.93671100 0.57568100 0.05064590 0.93838300 0.85995700 0.07341710 0.33374100 0.77623700 0.52051900 0.83151100 0.75559500 0.34087600 0.08701050 0.11924600 0.53317200 0.44278700 0.72059800 0.13713900 0.02207920 0.70154900 0.66254300 0.95125800 0.85940800 0.30160500 0.89782000 0.76171000 0.97952200 0.89321500 0.70512700 0.77698400 0.93523800 0.91610400 0.57456400 position of ions in cartesian coordinates (Angst): 1.07734464 0.95062995 1.50511045 4.56337150 2.51303304 1.96078221 1.28042051 3.70724005 4.37461802 3.64553890 3.33586445 6.44390455 1.85697404 6.81503118 4.73465816 11.42540698 3.15468336 8.97925373 1.70020766 2.82523701 10.07236959 4.57763609 2.71741209 7.52699771 5.54767613 0.68169363 13.46022152 9.36736788 5.62381797 4.67392193 3.58350154 6.80355226 13.01134065 0.84098154 4.97425889 8.98419008 1.59658527 1.62947707 12.79718201 3.21614437 8.52775837 10.77914083 0.17175141 9.44826459 11.42112583 15.56072876 14.18860664 11.64386172 3.40377734 1.30235852 4.46915872 12.21567478 15.79467762 4.82355343 15.80506787 10.51850896 10.44623699 3.64164855 2.47127990 3.31722934 3.56704364 9.53642967 13.57988035 6.48291121 4.78327990 4.50431320 10.71188939 3.14021065 7.89601056 11.66561560 2.23235205 0.97397112 9.14990895 3.54570279 0.50483620 3.21039691 2.31774746 10.00221065 9.16950475 9.10649081 2.46344479 9.14425755 8.50380795 13.32580816 5.76399837 7.26983300 2.30362694 10.87959035 6.76235946 2.35229502 2.24320658 15.01126194 5.14219366 3.55466818 6.06738103 7.90907417 8.87022056 7.14262041 12.88628182 8.58915534 5.94719667 12.41430100 7.34794403 10.49771243 0.54890611 4.79391030 13.26955730 1.96807765 4.66620141 12.28208276 4.76763082 5.73037813 10.99956659 11.74842514 5.53357164 13.27506461 0.83168006 4.18980258 12.85998270 11.24498529 2.07385662 13.92286264 5.94506015 15.79850392 15.67703879 9.01588092 12.11675122 4.99369459 10.94779501 12.95762549 5.02142328 2.70172610 13.19599301 12.45873312 2.96920281 14.42716627 13.38636363 2.57205819 9.16835206 12.75673654 13.55566222 8.21129583 9.57566929 9.08387169 15.46236554 13.20649533 7.11707585 14.46594161 6.53105220 9.53644800 13.58409868 11.35009764 12.15497882 15.25438432 11.76458719 7.88338332 2.21989655 2.46583662 6.07699169 14.36226319 14.96923664 2.63118534 11.71868756 15.55272394 6.39624556 0.75005479 2.37299673 8.69503160 1.30644898 14.04173421 7.86635154 0.85696716 3.07228175 12.49264175 15.66688868 5.16234013 0.82605371 2.53765586 8.55497476 1.07885363 0.87912610 6.00435108 3.73270119 4.21679484 7.93135129 4.75494903 1.75913914 6.19928445 7.50196140 3.03457905 6.94808729 11.33915782 14.83843789 9.36461422 12.59393244 2.46273075 12.21058372 5.40975219 1.01804974 9.63621775 4.08840498 0.45787728 10.12853016 7.11863039 0.97587715 15.47091469 11.03742664 3.85729839 2.16234190 0.36479514 7.89552171 3.89921163 13.03051333 6.89751284 2.63947717 2.28190426 7.49718589 3.21705692 5.94167834 3.65082208 13.65423691 9.86378822 3.88862926 0.98558700 10.52962317 4.20166573 5.62021580 0.57633969 4.13813948 4.68525288 4.62281294 10.51806069 8.97196181 1.47446961 9.46734808 8.49397803 8.95839013 4.84835909 3.92272979 8.85112672 1.07980693 11.74675245 10.89309968 7.99924817 10.32672949 2.94431650 5.31508809 10.76877163 4.34958170 5.34790785 13.91940456 3.33246113 4.71607144 7.33340728 7.78142444 5.67767440 10.97483170 0.52204799 5.57449228 9.37064986 9.87213365 4.75758443 14.52232756 13.42557159 9.32178844 0.64777401 1.37759708 13.05299491 1.56655439 1.42394699 8.35579884 13.96941867 0.41508321 11.45889914 15.31318772 3.33697476 10.64813900 3.17181368 6.07427806 13.65446104 14.83238624 8.95978104 13.98510812 11.81658650 9.06217628 12.91151773 3.35995895 9.82469285 11.28460220 4.40572459 0.44348224 14.34740625 9.72865740 2.08210468 7.32157615 6.10780537 3.67866040 13.97508608 6.92344845 3.28694304 10.72745075 6.62925532 4.48507233 0.27229995 8.31580676 9.49084810 10.59439464 6.07367282 10.53044135 13.82433932 6.14342682 12.13721068 8.57921335 10.16594468 12.02154729 14.89144580 13.66145725 13.03907695 11.67333225 11.75631021 3.43954727 14.52259973 13.47126274 5.57882910 2.41955276 3.22683881 12.90353179 2.74277136 7.01166156 0.84032140 15.88705323 3.97288799 13.47906693 15.43801488 6.57278933 3.95033710 2.80146270 3.91352424 3.62508324 4.10222986 1.68511057 8.68832252 6.06542786 1.37613254 12.40632375 9.17544433 5.71105450 10.77352266 12.58990009 1.27832005 13.55594859 5.94481124 8.21257661 1.45201056 1.96816099 8.85001639 2.49130382 2.11858755 8.51957744 4.65213106 3.39974291 5.99663444 4.30549543 0.20250432 9.75771490 5.58508818 5.53855064 7.40943705 4.01363696 4.39477399 1.10475795 5.33221599 6.30552441 3.14280421 7.44200243 1.52934318 11.24015944 6.58887242 5.00030657 8.01130342 6.09426892 1.26744630 4.47027545 9.90333359 4.87848923 5.42731566 8.89360391 3.99634211 8.38053373 12.30186942 3.99552562 13.39622556 3.54627886 4.01773098 14.29545497 12.10348802 1.74285733 11.28213672 4.48444506 2.44766568 15.93075955 4.16195937 5.61995965 1.32832936 1.36313984 2.61498242 13.42894927 8.58069093 6.05454130 7.62756839 9.00010368 1.51013001 15.19979145 9.01676728 2.64693766 12.03167600 10.90898601 0.83871137 13.21971929 11.21446718 0.31180693 2.97433478 3.86821909 1.94547533 0.77214809 11.41539857 7.05453538 5.20851193 12.63414599 13.58555555 0.04884205 1.42130154 7.81028640 5.34328107 5.49233383 9.77546959 4.99769700 13.38803076 4.51423792 4.07350857 1.01857012 8.22980298 1.79826670 6.23758680 3.23598031 5.07844962 6.45497725 11.68426683 13.23018960 2.78400775 9.11720126 3.42338914 7.25619374 10.04134166 6.47053576 9.01024911 12.45690802 15.45186322 7.93856956 7.68529914 3.77259139 1.52720131 11.67139508 5.36282884 1.67088737 4.47278896 9.38462627 4.03613691 8.27093174 9.10083941 1.02250011 5.35599272 5.74526709 1.67469191 6.79090465 10.32069386 4.09580951 9.42581907 6.13105137 3.03674357 10.41948934 8.03283639 10.07037869 6.63474663 9.38781219 8.77324962 10.62044233 10.07265652 2.66271255 7.05823360 10.04207811 11.44400760 5.53821443 13.02816396 6.10913253 8.92976041 10.23214454 10.39752800 2.65274916 10.50879110 13.50593051 8.00710890 1.58367670 2.02449117 13.09157814 10.86691072 2.28454971 6.96694664 3.23772536 3.85470548 6.81914565 14.33439041 0.53549750 4.17688281 8.68298783 9.40054829 13.17665336 13.16778402 9.14456701 4.14945829 15.66413502 9.75682481 14.97621684 15.38326191 10.55265494 5.60305347 11.95579031 11.19575813 10.35631530 16.00667726 2.37292680 9.97387704 2.01767880 0.71672439 0.57413447 1.25854814 2.50649470 8.89172150 15.45743457 0.43763907 13.36478263 14.56475311 5.37842953 10.65619185 4.51402979 5.16466634 12.90905225 3.78732026 3.25852492 9.47492063 2.64114217 5.19946627 12.31371781 0.67903763 3.25429766 15.74712899 1.25562158 8.61467268 1.56672249 0.69322698 0.53066615 11.47471667 3.30831186 10.71155915 13.67452112 7.50619931 9.15531244 12.45777254 5.24853602 12.73520487 0.70113414 5.71886720 1.93858226 13.73106716 8.33791607 2.68618068 13.80541593 7.99798340 12.44880093 14.47216936 5.28675103 1.90552779 1.08001986 6.59067209 6.21912320 12.54324800 6.44997939 3.90685082 15.42563943 9.89575001 3.20010686 15.93298489 6.39208853 8.74979512 10.62063444 14.71453929 6.82993555 0.55052826 8.92470136 8.00189670 13.68449512 5.19184589 10.18536026 14.91645286 5.97543768 13.28380825 8.21942873 11.48446654 12.94114080 1.45415711 8.41586700 10.74427272 12.29999755 11.15931077 12.35353749 14.99640499 9.21644501 0.69062445 15.02317311 13.76760116 1.00114015 5.34307294 12.42727418 7.09797134 13.31219097 12.09680321 4.64829925 1.39300670 1.90908542 7.27051189 7.08886004 11.53651387 1.87007332 0.35348002 11.23154626 9.03465815 15.22929721 13.75881187 4.11278675 14.37377412 12.19470215 13.35708992 14.30004974 11.28882875 10.59521394 14.97282280 14.66649436 7.83494706 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 63589 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 63512 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 63512 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 63384 k-point 5 : 0.0000 0.0000 0.5000 plane waves: 63428 k-point 6 : 0.5000 0.0000 0.5000 plane waves: 63512 k-point 7 : 0.0000 0.5000 0.5000 plane waves: 63512 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 63504 maximum and minimum number of plane-waves per node : 15918 15827 maximum number of plane-waves: 63589 maximum index in each direction: IXMAX= 26 IYMAX= 26 IZMAX= 22 IXMIN= -26 IYMIN= -26 IZMIN= -22 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 108 to avoid them WARNING: aliasing errors must be expected set NGY to 108 to avoid them WARNING: aliasing errors must be expected set NGZ to 90 to avoid them parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 12419822. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 79322. kBytes fftplans : 33908. kBytes grid : 73318. kBytes one-center: 165. kBytes wavefun : 12203109. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 53 NGY = 53 NGZ = 45 (NGX =160 NGY =160 NGZ =140) gives a total of 126405 points initial charge density was supplied: number of electron 1080.0000156 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 1061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.117 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- CMBJ = 1.0000 -------------------------------------------- eigenvalue-minimisations : 46728 total energy-change (2. order) : 0.3180589E+05 (-0.6008844E+05) number of electron 1080.0000156 magnetization augmentation part 1080.0000156 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -45892.12173230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -979.94550267 PAW double counting = 185750.47697925 -180340.61601391 entropy T*S EENTRO = -0.08345899 eigenvalues EBANDS = 28318.44976542 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 31805.88758229 eV energy without entropy = 31805.97104128 energy(sigma->0) = 31805.92931179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 59280 total energy-change (2. order) :-0.6557082E+04 (-0.5728651E+04) number of electron 1080.0000156 magnetization augmentation part 1080.0000156 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -45892.12173230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -979.94550267 PAW double counting = 185750.47697925 -180340.61601391 entropy T*S EENTRO = -0.08064989 eigenvalues EBANDS = 21761.36519926 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 25248.80582523 eV energy without entropy = 25248.88647512 energy(sigma->0) = 25248.84615017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 59032 total energy-change (2. order) :-0.5928304E+03 (-0.5560528E+03) number of electron 1080.0000156 magnetization augmentation part 1080.0000156 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -45892.12173230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -979.94550267 PAW double counting = 185750.47697925 -180340.61601391 entropy T*S EENTRO = -0.08729776 eigenvalues EBANDS = 21168.54147416 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 24655.97545226 eV energy without entropy = 24656.06275002 energy(sigma->0) = 24656.01910114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 60144 total energy-change (2. order) :-0.5386862E+02 (-0.5264321E+02) number of electron 1080.0000156 magnetization augmentation part 1080.0000156 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -45892.12173230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -979.94550267 PAW double counting = 185750.47697925 -180340.61601391 entropy T*S EENTRO = -0.09084807 eigenvalues EBANDS = 21114.67640177 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 24602.10682956 eV energy without entropy = 24602.19767763 energy(sigma->0) = 24602.15225359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 58568 total energy-change (2. order) :-0.3606776E+01 (-0.3567510E+01) number of electron 1080.0000044 magnetization augmentation part -10.2508515 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -45892.12173230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -979.94550267 PAW double counting = 185750.47697925 -180340.61601391 entropy T*S EENTRO = -0.09114570 eigenvalues EBANDS = 21111.06992342 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 24598.50005358 eV energy without entropy = 24598.59119928 energy(sigma->0) = 24598.54562643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3289560E+05 (-0.1568705E+06) number of electron 1080.0000072 magnetization augmentation part 43.1901833 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -60165.92533384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 653.36822006 PAW double counting = 447344.94026298 -443061.22907443 entropy T*S EENTRO = -0.05366795 eigenvalues EBANDS = 67773.31444993 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 57494.10492450 eV energy without entropy = 57494.15859245 energy(sigma->0) = 57494.13175847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1006516E+06 (-0.6301739E+06) number of electron 1079.9999902 magnetization augmentation part 62.9144018 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -153303.29258062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1283.36035757 PAW double counting = 612461.69265341 -608032.42294625 entropy T*S EENTRO = -0.05450475 eigenvalues EBANDS = 263353.43484679 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 158145.72549330 eV energy without entropy = 158145.77999805 energy(sigma->0) = 158145.75274568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- CMBJ = 1.1656 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3317005E+05 (-0.9062410E+06) number of electron 1080.0000142 magnetization augmentation part 44.3743540 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -219460.01639316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1030.09080564 PAW double counting = 360354.20593285 -355325.47623018 entropy T*S EENTRO = -0.05607956 eigenvalues EBANDS = 359767.30281520 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 191315.77997109 eV energy without entropy = 191315.83605065 energy(sigma->0) = 191315.80801087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- CMBJ = 1.0624 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1049100E+06 (-0.4316757E+06) number of electron 1080.0000008 magnetization augmentation part 35.1069256 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -64173.06628092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -2012.19003284 PAW double counting = 347112.76869070 -342069.50425359 entropy T*S EENTRO = -0.04402949 eigenvalues EBANDS = 102598.10286191 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 86405.78245120 eV energy without entropy = 86405.82648068 energy(sigma->0) = 86405.80446594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- CMBJ = 1.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3770284E+04 (-0.4452397E+06) number of electron 1080.0000034 magnetization augmentation part 30.4451905 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -79693.28287839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -2655.54451733 PAW double counting = 614306.91783642 -609282.33685094 entropy T*S EENTRO = -0.04628858 eigenvalues EBANDS = 122550.62967254 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 90176.06677830 eV energy without entropy = 90176.11306688 energy(sigma->0) = 90176.08992259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- CMBJ = 1.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2136369E+05 (-0.7031187E+06) number of electron 1080.0000087 magnetization augmentation part 30.7647834 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -73842.87436331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -2191.10162560 PAW double counting = 325272.01917509 -320305.10494053 entropy T*S EENTRO = -0.04087282 eigenvalues EBANDS = 137657.13285750 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 111539.75236006 eV energy without entropy = 111539.79323287 energy(sigma->0) = 111539.77279646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- CMBJ = 1.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1001820E+05 (-0.4693248E+06) number of electron 1080.0000080 magnetization augmentation part 32.5624042 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -100232.99419798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -2061.70878715 PAW double counting = 505135.35545910 -500167.98552387 entropy T*S EENTRO = -0.04490504 eigenvalues EBANDS = 153899.19910251 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 101521.55272528 eV energy without entropy = 101521.59763032 energy(sigma->0) = 101521.57517780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- CMBJ = 1.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3034695E+04 (-0.5007450E+06) number of electron 1080.0000180 magnetization augmentation part 37.5770658 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -68168.80855038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -2067.62746566 PAW double counting = 308044.94839238 -303072.14422922 entropy T*S EENTRO = -0.04153659 eigenvalues EBANDS = 124870.19715758 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 104556.24794516 eV energy without entropy = 104556.28948175 energy(sigma->0) = 104556.26871346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- CMBJ = 1.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2756983E+05 (-0.2733291E+06) number of electron 1080.0000098 magnetization augmentation part 41.8609551 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -84650.31229650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1558.18950095 PAW double counting = 367746.61693524 -362719.87895190 entropy T*S EENTRO = -0.05153258 eigenvalues EBANDS = 113218.49099527 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 76986.41319006 eV energy without entropy = 76986.46472264 energy(sigma->0) = 76986.43895635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- CMBJ = 1.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8195477E+04 (-0.2775997E+06) number of electron 1080.0000235 magnetization augmentation part 50.6877659 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -46985.03720055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1505.86130295 PAW double counting = 295475.04455764 -290414.68562948 entropy T*S EENTRO = -0.04930585 eigenvalues EBANDS = 67271.79934448 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 68790.93578204 eV energy without entropy = 68790.98508789 energy(sigma->0) = 68790.96043497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- CMBJ = 1.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1271923E+05 (-0.1767589E+06) number of electron 1080.0000079 magnetization augmentation part 58.8278925 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -77803.69398731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -490.76416349 PAW double counting = 343740.67231589 -338590.99302753 entropy T*S EENTRO = -0.04644624 eigenvalues EBANDS = 84266.80655816 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 56071.70593536 eV energy without entropy = 56071.75238160 energy(sigma->0) = 56071.72915848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- CMBJ = 1.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2051005E+04 (-0.2102630E+06) number of electron 1080.0000255 magnetization augmentation part 63.6701982 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -53060.14112594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -111.09595031 PAW double counting = 308735.18895349 -303520.15217320 entropy T*S EENTRO = -0.05123222 eigenvalues EBANDS = 57027.22054158 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 54020.70134487 eV energy without entropy = 54020.75257709 energy(sigma->0) = 54020.72696098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- CMBJ = 1.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.9516056E+03 (-0.1858175E+06) number of electron 1080.0000086 magnetization augmentation part 67.1686972 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -88731.37068689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 824.74392860 PAW double counting = 344717.03017575 -339437.45794573 entropy T*S EENTRO = -0.05262641 eigenvalues EBANDS = 92649.68511240 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 54972.30689740 eV energy without entropy = 54972.35952382 energy(sigma->0) = 54972.33321061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- CMBJ = 1.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.9901211E+04 (-0.2650537E+06) number of electron 1080.0000325 magnetization augmentation part 64.0007108 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -76084.79076533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1221.65451674 PAW double counting = 328385.17965861 -323086.01052776 entropy T*S EENTRO = -0.06058465 eigenvalues EBANDS = 89487.81019871 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 64873.51800005 eV energy without entropy = 64873.57858470 energy(sigma->0) = 64873.54829237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- CMBJ = 1.0477 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1472497E+05 (-0.2675623E+06) number of electron 1080.0000068 magnetization augmentation part 61.3682029 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -118064.63133768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1565.06085292 PAW double counting = 353127.86565757 -347883.79933740 entropy T*S EENTRO = -0.06107240 eigenvalues EBANDS = 145904.32563302 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 79598.48842928 eV energy without entropy = 79598.54950168 energy(sigma->0) = 79598.51896548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- CMBJ = 1.0679 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1892564E+05 (-0.4065054E+06) number of electron 1080.0000305 magnetization augmentation part 57.8537206 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -110118.91159928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1671.08153506 PAW double counting = 341347.80290911 -336174.27166928 entropy T*S EENTRO = -0.06707857 eigenvalues EBANDS = 156848.76213945 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 98524.12978814 eV energy without entropy = 98524.19686671 energy(sigma->0) = 98524.16332743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- CMBJ = 1.0985 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3085230E+04 (-0.2980968E+06) number of electron 1080.0000129 magnetization augmentation part 61.5530479 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -139283.32448031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1723.29847728 PAW double counting = 345491.86986134 -340354.39067272 entropy T*S EENTRO = -0.07294342 eigenvalues EBANDS = 189082.24596275 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 101609.35961525 eV energy without entropy = 101609.43255868 energy(sigma->0) = 101609.39608697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- CMBJ = 1.0869 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7382975E+04 (-0.3543132E+06) number of electron 1080.0000230 magnetization augmentation part 60.7416437 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -104531.12244666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1694.61670327 PAW double counting = 310194.53146050 -305021.55607378 entropy T*S EENTRO = -0.06778625 eigenvalues EBANDS = 146940.26069350 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 94226.38493890 eV energy without entropy = 94226.45272515 energy(sigma->0) = 94226.41883203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- CMBJ = 1.1193 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3974903E+03 (-0.2608287E+06) number of electron 1079.9999929 magnetization augmentation part 57.3057807 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -133131.87162031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1679.70430807 PAW double counting = 316092.46358222 -310944.71293359 entropy T*S EENTRO = -0.06493139 eigenvalues EBANDS = 175183.65159310 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 93828.89468872 eV energy without entropy = 93828.95962012 energy(sigma->0) = 93828.92715442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- CMBJ = 1.1212 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3023130E+05 (-0.4740877E+06) number of electron 1080.0000228 magnetization augmentation part 51.9828203 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -128909.50074261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.52015708 PAW double counting = 330656.86340965 -325571.00347837 entropy T*S EENTRO = -0.06024803 eigenvalues EBANDS = 201135.65388337 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 124060.19584321 eV energy without entropy = 124060.25609124 energy(sigma->0) = 124060.22596723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- CMBJ = 1.1494 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2551513E+05 (-0.3260385E+06) number of electron 1079.9999826 magnetization augmentation part 54.0108546 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -194890.08840227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1932.77547222 PAW double counting = 377524.71415454 -372500.75599418 entropy T*S EENTRO = -0.06750457 eigenvalues EBANDS = 292559.01457950 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 149575.32710727 eV energy without entropy = 149575.39461184 energy(sigma->0) = 149575.36085955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- CMBJ = 1.1321 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3617792E+03 (-0.5238827E+06) number of electron 1080.0000321 magnetization augmentation part 60.2498444 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -150669.99821644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2249.39042875 PAW double counting = 353067.83211407 -348045.50750533 entropy T*S EENTRO = -0.06270506 eigenvalues EBANDS = 248385.72940296 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 149937.10626492 eV energy without entropy = 149937.16896998 energy(sigma->0) = 149937.13761745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3505113E+05 (-0.2226102E+06) number of electron 1079.9999849 magnetization augmentation part 71.6740522 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -164192.42684912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 84.14775880 PAW double counting = 309772.85285466 -305530.63240102 entropy T*S EENTRO = -0.06224017 eigenvalues EBANDS = 229802.37467767 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 114885.98088143 eV energy without entropy = 114886.04312160 energy(sigma->0) = 114886.01200151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4563043E+05 (-0.1969403E+06) number of electron 1080.0000260 magnetization augmentation part 70.2865080 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -84790.41778748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 299.27411322 PAW double counting = 263460.77380667 -259221.76402974 entropy T*S EENTRO = -0.05958651 eigenvalues EBANDS = 104558.02048454 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 69255.55189254 eV energy without entropy = 69255.61147905 energy(sigma->0) = 69255.58168579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6385013E+04 (-0.2411646E+06) number of electron 1080.0000236 magnetization augmentation part 54.5988117 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -108467.87920416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 487.65916997 PAW double counting = 279609.13815134 -275430.15925315 entropy T*S EENTRO = -0.06545603 eigenvalues EBANDS = 121722.11165243 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 62870.53847540 eV energy without entropy = 62870.60393143 energy(sigma->0) = 62870.57120341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.7144552E+05 (-0.6707676E+06) number of electron 1079.9999901 magnetization augmentation part 46.4750836 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -158395.75822051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1232.70254382 PAW double counting = 326365.76831961 -322420.72974010 entropy T*S EENTRO = -0.06050222 eigenvalues EBANDS = 242584.41375892 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 134316.05875120 eV energy without entropy = 134316.11925342 energy(sigma->0) = 134316.08900231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5924933E+05 (-0.6252175E+06) number of electron 1080.0000284 magnetization augmentation part 60.5021522 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -228809.86285627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1451.36060996 PAW double counting = 427683.38720288 -423581.17427847 entropy T*S EENTRO = -0.05437183 eigenvalues EBANDS = 371872.00862414 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 193565.38634551 eV energy without entropy = 193565.44071734 energy(sigma->0) = 193565.41353142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.9976465E+05 (-0.1530031E+06) number of electron 1079.9999962 magnetization augmentation part 72.4095959 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -125698.60688917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1734.16677747 PAW double counting = 260426.80887286 -256213.08648844 entropy T*S EENTRO = -0.05341905 eigenvalues EBANDS = 168601.77641080 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 93800.73185717 eV energy without entropy = 93800.78527623 energy(sigma->0) = 93800.75856670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6132852E+05 (-0.8940161E+05) number of electron 1080.0000149 magnetization augmentation part 59.4858082 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -58136.69855449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1750.22439189 PAW double counting = 227120.33298500 -222956.22161704 entropy T*S EENTRO = -0.06702326 eigenvalues EBANDS = 39744.90375093 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 32472.21508274 eV energy without entropy = 32472.28210600 energy(sigma->0) = 32472.24859437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1907188E+05 (-0.2238841E+06) number of electron 1079.9999931 magnetization augmentation part 51.0862942 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -103559.06274171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1742.62543056 PAW double counting = 282259.13285606 -278306.58920216 entropy T*S EENTRO = -0.05757204 eigenvalues EBANDS = 104458.32495188 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 51544.09181686 eV energy without entropy = 51544.14938890 energy(sigma->0) = 51544.12060288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.6262602E+05 (-0.6036142E+06) number of electron 1080.0000259 magnetization augmentation part 50.2392283 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -134352.29920971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2071.01516695 PAW double counting = 291506.77685763 -287662.48284275 entropy T*S EENTRO = -0.03903992 eigenvalues EBANDS = 197657.43475673 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 114170.11470230 eV energy without entropy = 114170.15374222 energy(sigma->0) = 114170.13422226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2504443E+05 (-0.2419363E+06) number of electron 1080.0000145 magnetization augmentation part 56.6427458 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -187530.09570399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2137.80102538 PAW double counting = 326845.12411272 -322768.03949281 entropy T*S EENTRO = -0.04054396 eigenvalues EBANDS = 275580.06577004 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 139214.54421690 eV energy without entropy = 139214.58476087 energy(sigma->0) = 139214.56448889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6699934E+05 (-0.1076809E+06) number of electron 1080.0000118 magnetization augmentation part 71.2315380 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -97657.40244383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2226.00481467 PAW double counting = 260303.17451760 -256273.58435408 entropy T*S EENTRO = -0.06775462 eigenvalues EBANDS = 118667.32718344 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 72215.20671933 eV energy without entropy = 72215.27447394 energy(sigma->0) = 72215.24059664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4903530E+05 (-0.7852923E+05) number of electron 1080.0000111 magnetization augmentation part 70.8508054 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -64696.55126592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2118.97769456 PAW double counting = 208631.76728590 -204518.17518095 entropy T*S EENTRO = -0.06597919 eigenvalues EBANDS = 36694.22686092 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 23179.90518538 eV energy without entropy = 23179.97116457 energy(sigma->0) = 23179.93817497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3965190E+04 (-0.5253549E+05) number of electron 1080.0000086 magnetization augmentation part 63.0399337 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -65375.40932201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2176.79804300 PAW double counting = 213691.64764673 -209614.56208437 entropy T*S EENTRO = -0.05893641 eigenvalues EBANDS = 33386.57911385 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 19214.71496350 eV energy without entropy = 19214.77389991 energy(sigma->0) = 19214.74443170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3990159E+04 (-0.8358703E+05) number of electron 1080.0000159 magnetization augmentation part 57.0255080 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -63901.32563424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2133.75956526 PAW double counting = 221293.53340321 -217244.16176205 entropy T*S EENTRO = -0.03984773 eigenvalues EBANDS = 35973.40001689 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 23204.87419815 eV energy without entropy = 23204.91404588 energy(sigma->0) = 23204.89412201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2224097E+05 (-0.9193439E+05) number of electron 1079.9999908 magnetization augmentation part 43.1342796 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -88459.87876980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2250.35175153 PAW double counting = 207758.34771481 -203811.79104127 entropy T*S EENTRO = -0.04535999 eigenvalues EBANDS = 82759.12430944 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 45445.84166247 eV energy without entropy = 45445.88702245 energy(sigma->0) = 45445.86434246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5951497E+05 (-0.2983939E+06) number of electron 1080.0000070 magnetization augmentation part 44.9448157 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -131605.65740814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2311.09443626 PAW double counting = 289641.16860213 -285867.53804379 entropy T*S EENTRO = -0.04493004 eigenvalues EBANDS = 185532.06598713 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 104960.81575909 eV energy without entropy = 104960.86068913 energy(sigma->0) = 104960.83822411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4361168E+05 (-0.2804175E+06) number of electron 1080.0000023 magnetization augmentation part 49.2242195 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -188661.62094845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2360.35785232 PAW double counting = 267403.04637307 -263408.79979638 entropy T*S EENTRO = -0.05300637 eigenvalues EBANDS = 285929.83431556 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 148572.50041156 eV energy without entropy = 148572.55341793 energy(sigma->0) = 148572.52691475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4518016E+05 (-0.1695823E+06) number of electron 1080.0000335 magnetization augmentation part 62.7494766 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -133030.40862598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2442.35688023 PAW double counting = 286110.90492991 -282137.91576133 entropy T*S EENTRO = -0.04696737 eigenvalues EBANDS = 185057.73224870 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 103392.34421066 eV energy without entropy = 103392.39117803 energy(sigma->0) = 103392.36769434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5012576E+05 (-0.1203715E+06) number of electron 1080.0000192 magnetization augmentation part 66.7429423 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -90009.35600446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2526.99877514 PAW double counting = 225820.02929334 -221774.88690301 entropy T*S EENTRO = -0.04458747 eigenvalues EBANDS = 91754.11396736 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 53266.57970650 eV energy without entropy = 53266.62429397 energy(sigma->0) = 53266.60200023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1963209E+05 (-0.1605082E+06) number of electron 1080.0000204 magnetization augmentation part 64.9743166 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -78534.69507811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2418.66930231 PAW double counting = 238006.96817603 -233923.68844041 entropy T*S EENTRO = -0.05938246 eigenvalues EBANDS = 60717.54964772 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 33634.48656556 eV energy without entropy = 33634.54594802 energy(sigma->0) = 33634.51625679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6602591E+03 (-0.1267429E+06) number of electron 1080.0000302 magnetization augmentation part 52.3050966 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -75111.09872342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2458.41589607 PAW double counting = 205926.35340560 -201908.05157211 entropy T*S EENTRO = -0.05773014 eigenvalues EBANDS = 56658.94025270 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 32974.22742187 eV energy without entropy = 32974.28515201 energy(sigma->0) = 32974.25628694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1937149E+05 (-0.2308628E+06) number of electron 1080.0000223 magnetization augmentation part 45.8042043 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -94666.47104386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2426.61518419 PAW double counting = 234495.76464526 -230597.49201040 entropy T*S EENTRO = -0.06889760 eigenvalues EBANDS = 95737.63114059 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 52345.71773113 eV energy without entropy = 52345.78662873 energy(sigma->0) = 52345.75217993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4771706E+05 (-0.4618968E+06) number of electron 1079.9999902 magnetization augmentation part 40.3406037 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -131064.53855990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2507.57521253 PAW double counting = 241426.14607018 -237603.82024503 entropy T*S EENTRO = -0.05062189 eigenvalues EBANDS = 179847.75816029 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 100062.77928596 eV energy without entropy = 100062.82990785 energy(sigma->0) = 100062.80459691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4990484E+05 (-0.5179674E+06) number of electron 1080.0000188 magnetization augmentation part 47.5668675 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -187825.18931481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2457.32466950 PAW double counting = 333599.08612945 -329688.19402984 entropy T*S EENTRO = -0.06577526 eigenvalues EBANDS = 286474.91015973 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 149967.61453763 eV energy without entropy = 149967.68031288 energy(sigma->0) = 149967.64742525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2834077E+05 (-0.2527843E+06) number of electron 1080.0000322 magnetization augmentation part 58.4681809 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -150710.46054329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2466.96618772 PAW double counting = 268455.41409648 -264403.24063778 entropy T*S EENTRO = -0.07441872 eigenvalues EBANDS = 220868.50301338 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 121626.84388675 eV energy without entropy = 121626.91830547 energy(sigma->0) = 121626.88109611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6431253E+05 (-0.1409297E+06) number of electron 1079.9999983 magnetization augmentation part 70.5395941 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -94777.25230541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2439.41003330 PAW double counting = 231971.67625586 -227897.91442473 entropy T*S EENTRO = -0.04721522 eigenvalues EBANDS = 100628.74608570 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 57314.31877148 eV energy without entropy = 57314.36598670 energy(sigma->0) = 57314.34237909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3778366E+05 (-0.3593378E+05) number of electron 1080.0000030 magnetization augmentation part 69.1654084 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -62174.24302118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2404.92956216 PAW double counting = 198688.73603687 -194543.20521090 entropy T*S EENTRO = -0.07002932 eigenvalues EBANDS = 30204.76056000 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 19530.65825722 eV energy without entropy = 19530.72828654 energy(sigma->0) = 19530.69327188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6663749E+04 (-0.5833781E+05) number of electron 1080.0000224 magnetization augmentation part 62.3097760 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -57408.25797186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2355.45786553 PAW double counting = 203987.96144281 -199862.89625275 entropy T*S EENTRO = -0.06149926 eigenvalues EBANDS = 18844.98704922 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 12866.90964911 eV energy without entropy = 12866.97114838 energy(sigma->0) = 12866.94039874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4769188E+04 (-0.6655048E+05) number of electron 1080.0000037 magnetization augmentation part 50.7653111 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -64660.69885429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2377.83228388 PAW double counting = 183462.70203268 -179413.91798794 entropy T*S EENTRO = -0.05776430 eigenvalues EBANDS = 30920.51412448 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 17636.09764504 eV energy without entropy = 17636.15540934 energy(sigma->0) = 17636.12652719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2153903E+05 (-0.1853670E+06) number of electron 1080.0000285 magnetization augmentation part 41.1835186 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -72777.66666856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2319.99767122 PAW double counting = 211614.45608801 -207687.55426869 entropy T*S EENTRO = -0.07839515 eigenvalues EBANDS = 60756.22281861 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 39175.12542179 eV energy without entropy = 39175.20381693 energy(sigma->0) = 39175.16461936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5738073E+05 (-0.6975875E+06) number of electron 1079.9999731 magnetization augmentation part 39.6080772 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -139628.74667414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2552.69787707 PAW double counting = 240226.49057537 -236469.43792489 entropy T*S EENTRO = -0.06040785 eigenvalues EBANDS = 184925.20539389 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 96555.85839764 eV energy without entropy = 96555.91880549 energy(sigma->0) = 96555.88860156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.7685811E+05 (-0.7221249E+06) number of electron 1080.0000115 magnetization augmentation part 47.6025820 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -197107.92823713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2494.48765476 PAW double counting = 395212.26250509 -391297.95266305 entropy T*S EENTRO = -0.04804894 eigenvalues EBANDS = 319163.43435602 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 173413.97075332 eV energy without entropy = 173414.01880227 energy(sigma->0) = 173413.99477779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4686088E+05 (-0.1752597E+06) number of electron 1080.0000429 magnetization augmentation part 58.2946085 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -162141.09528749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2538.73972988 PAW double counting = 258409.37369099 -254321.08532381 entropy T*S EENTRO = -0.05878095 eigenvalues EBANDS = 237117.47604664 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 126553.08835277 eV energy without entropy = 126553.14713372 energy(sigma->0) = 126553.11774324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8408428E+05 (-0.6688408E+05) number of electron 1079.9999858 magnetization augmentation part 67.0576942 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -79920.10392083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2516.44099358 PAW double counting = 223419.97024742 -219366.87260735 entropy T*S EENTRO = -0.07043622 eigenvalues EBANDS = 70869.70768002 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 42468.81115739 eV energy without entropy = 42468.88159360 energy(sigma->0) = 42468.84637549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2107558E+05 (-0.7786967E+05) number of electron 1080.0000098 magnetization augmentation part 59.9985602 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -60163.52403172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2457.80795219 PAW double counting = 200482.41908853 -196373.98287245 entropy T*S EENTRO = -0.05267403 eigenvalues EBANDS = 30040.85366224 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 21393.23090807 eV energy without entropy = 21393.28358210 energy(sigma->0) = 21393.25724509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1461469E+05 (-0.1561013E+06) number of electron 1079.9999826 magnetization augmentation part 47.6352808 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -86248.49203345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2473.03986967 PAW double counting = 198205.88574697 -194203.21458194 entropy T*S EENTRO = -0.08328177 eigenvalues EBANDS = 70831.02572566 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 36007.91959837 eV energy without entropy = 36008.00288014 energy(sigma->0) = 36007.96123925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4004126E+05 (-0.4812302E+06) number of electron 1080.0000165 magnetization augmentation part 46.3923199 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -104915.28975727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.91913230 PAW double counting = 255373.18573414 -251533.85726435 entropy T*S EENTRO = -0.04290490 eigenvalues EBANDS = 129609.57680664 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 76049.17891518 eV energy without entropy = 76049.22182008 energy(sigma->0) = 76049.20036763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4491358E+05 (-0.2459406E+06) number of electron 1079.9999817 magnetization augmentation part 43.5015404 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -165861.63244282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.49007169 PAW double counting = 257059.37784001 -253101.65030739 entropy T*S EENTRO = -0.05538339 eigenvalues EBANDS = 235349.48934419 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 120962.75914628 eV energy without entropy = 120962.81452966 energy(sigma->0) = 120962.78683797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1627376E+04 (-0.3094321E+06) number of electron 1080.0000180 magnetization augmentation part 55.3482766 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -142245.01919628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2634.87889350 PAW double counting = 319123.03743365 -315248.39620749 entropy T*S EENTRO = -0.08398897 eigenvalues EBANDS = 210121.20958646 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 119335.38267194 eV energy without entropy = 119335.46666092 energy(sigma->0) = 119335.42466643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3550536E+05 (-0.3468110E+06) number of electron 1080.0000466 magnetization augmentation part 53.6744728 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -126344.87490293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2556.70122721 PAW double counting = 235020.07268977 -230938.11827926 entropy T*S EENTRO = -0.04959698 eigenvalues EBANDS = 158586.59819760 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 83830.02248891 eV energy without entropy = 83830.07208588 energy(sigma->0) = 83830.04728739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2443768E+05 (-0.9856093E+05) number of electron 1080.0000263 magnetization augmentation part 52.8328132 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -97629.77716210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2633.19659870 PAW double counting = 231429.28188691 -227491.97346871 entropy T*S EENTRO = -0.07714801 eigenvalues EBANDS = 105501.93415935 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 59392.33996267 eV energy without entropy = 59392.41711068 energy(sigma->0) = 59392.37853668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1388518E+05 (-0.3739649E+06) number of electron 1080.0000093 magnetization augmentation part 43.4077264 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -106305.21497226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2560.70738479 PAW double counting = 225266.72592717 -221336.55936780 entropy T*S EENTRO = -0.06307717 eigenvalues EBANDS = 128142.20577491 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 73277.51514429 eV energy without entropy = 73277.57822146 energy(sigma->0) = 73277.54668288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4178720E+05 (-0.3735714E+06) number of electron 1080.0000205 magnetization augmentation part 46.3652077 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -157888.99344859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2664.77045948 PAW double counting = 311264.13746145 -307483.02292505 entropy T*S EENTRO = -0.06435871 eigenvalues EBANDS = 221558.16106898 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 115064.71708460 eV energy without entropy = 115064.78144331 energy(sigma->0) = 115064.74926395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.9102471E+04 (-0.3376082E+06) number of electron 1080.0000185 magnetization augmentation part 50.8548093 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -153111.41905384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2524.15280696 PAW double counting = 274727.95140476 -270748.64028665 entropy T*S EENTRO = -0.04119604 eigenvalues EBANDS = 225825.48011216 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 124167.18817016 eV energy without entropy = 124167.22936620 energy(sigma->0) = 124167.20876818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4332476E+05 (-0.1379579E+06) number of electron 1080.0000101 magnetization augmentation part 56.9808772 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -123313.88011438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2690.99515523 PAW double counting = 244792.35721408 -240873.89905046 entropy T*S EENTRO = -0.07025838 eigenvalues EBANDS = 152597.16449119 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 80842.42404511 eV energy without entropy = 80842.49430349 energy(sigma->0) = 80842.45917430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3121620E+05 (-0.1124259E+06) number of electron 1079.9999901 magnetization augmentation part 53.7814885 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -83013.27760232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2550.51269754 PAW double counting = 216332.32910125 -212332.44751968 entropy T*S EENTRO = -0.06280134 eigenvalues EBANDS = 81139.45320509 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 49626.22716899 eV energy without entropy = 49626.28997033 energy(sigma->0) = 49626.25856966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1853989E+05 (-0.2820805E+06) number of electron 1080.0000169 magnetization augmentation part 45.4737924 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -111698.94842569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2598.40851592 PAW double counting = 269946.97128945 -266053.72155607 entropy T*S EENTRO = -0.04251254 eigenvalues EBANDS = 128423.74363925 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 68166.11820701 eV energy without entropy = 68166.16071955 energy(sigma->0) = 68166.13946328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3255746E+05 (-0.2231098E+06) number of electron 1079.9999905 magnetization augmentation part 48.0575669 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -140585.41786788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2736.06786693 PAW double counting = 244905.39241859 -241111.42279857 entropy T*S EENTRO = -0.05461483 eigenvalues EBANDS = 189829.27536817 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 100723.58002020 eV energy without entropy = 100723.63463504 energy(sigma->0) = 100723.60732762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1158510E+05 (-0.4109289E+06) number of electron 1080.0000250 magnetization augmentation part 52.1425699 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -141746.79431032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2613.81110607 PAW double counting = 290940.49524748 -286954.70055693 entropy T*S EENTRO = -0.04645409 eigenvalues EBANDS = 202506.19631278 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 112308.68072973 eV energy without entropy = 112308.72718382 energy(sigma->0) = 112308.70395678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2269221E+05 (-0.1227643E+06) number of electron 1080.0000369 magnetization augmentation part 49.1573854 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -131538.20981183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2664.34855618 PAW double counting = 239128.79248775 -235127.19393286 entropy T*S EENTRO = -0.09176763 eigenvalues EBANDS = 169539.05308531 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 89616.47147595 eV energy without entropy = 89616.56324359 energy(sigma->0) = 89616.51735977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1426246E+05 (-0.5256453E+06) number of electron 1080.0000102 magnetization augmentation part 51.6206457 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -107535.47506025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2609.08324650 PAW double counting = 258138.92755460 -254281.94350278 entropy T*S EENTRO = -0.08560600 eigenvalues EBANDS = 131473.78803249 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 75354.01604842 eV energy without entropy = 75354.10165441 energy(sigma->0) = 75354.05885142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2279059E+05 (-0.5491145E+06) number of electron 1079.9999856 magnetization augmentation part 42.5730100 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -139395.85010447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2733.51937533 PAW double counting = 244022.14898446 -240076.07925677 entropy T*S EENTRO = -0.04191914 eigenvalues EBANDS = 185911.22736172 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 98144.60829977 eV energy without entropy = 98144.65021891 energy(sigma->0) = 98144.62925934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2524457E+05 (-0.3037844E+06) number of electron 1080.0000356 magnetization augmentation part 49.3284117 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -155667.12198804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2696.26463736 PAW double counting = 314194.07406443 -310414.16473507 entropy T*S EENTRO = -0.04740551 eigenvalues EBANDS = 227630.44094488 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 123389.17854991 eV energy without entropy = 123389.22595542 energy(sigma->0) = 123389.20225267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1447349E+05 (-0.1701340E+06) number of electron 1080.0000317 magnetization augmentation part 53.6860787 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -145724.09714418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2623.61737731 PAW double counting = 265720.90260465 -261730.14623312 entropy T*S EENTRO = -0.06303995 eigenvalues EBANDS = 203075.73124694 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 108915.68799158 eV energy without entropy = 108915.75103153 energy(sigma->0) = 108915.71951155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4667467E+05 (-0.1272230E+06) number of electron 1080.0000076 magnetization augmentation part 63.3753366 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -101155.94373298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2688.46257906 PAW double counting = 244468.83921263 -240549.41518417 entropy T*S EENTRO = -0.04618512 eigenvalues EBANDS = 111839.40833883 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 62241.01571891 eV energy without entropy = 62241.06190404 energy(sigma->0) = 62241.03881148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2313756E+05 (-0.1230194E+06) number of electron 1079.9999896 magnetization augmentation part 54.5316600 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -76079.67728154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2635.89306583 PAW double counting = 210436.65887015 -206401.78033628 entropy T*S EENTRO = -0.06188419 eigenvalues EBANDS = 63562.68338244 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 39103.45906097 eV energy without entropy = 39103.52094516 energy(sigma->0) = 39103.49000307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1669218E+05 (-0.3252345E+06) number of electron 1079.9999961 magnetization augmentation part 45.7064322 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -105608.01845529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2609.74952254 PAW double counting = 260713.53008152 -256836.49448211 entropy T*S EENTRO = -0.05308659 eigenvalues EBANDS = 109967.20541006 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 55795.63773802 eV energy without entropy = 55795.69082461 energy(sigma->0) = 55795.66428131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3739632E+05 (-0.2217379E+06) number of electron 1080.0000089 magnetization augmentation part 45.0925404 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -122268.01103622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2679.80616487 PAW double counting = 259561.61053770 -255759.71272475 entropy T*S EENTRO = -0.04110837 eigenvalues EBANDS = 164028.58712983 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 93191.95453033 eV energy without entropy = 93191.99563870 energy(sigma->0) = 93191.97508451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2807982E+05 (-0.2556384E+06) number of electron 1080.0000199 magnetization augmentation part 47.9845146 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -163096.68095433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2633.15516077 PAW double counting = 309658.10323777 -305732.95683971 entropy T*S EENTRO = -0.05059278 eigenvalues EBANDS = 232860.46448944 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 121271.77153106 eV energy without entropy = 121271.82212384 energy(sigma->0) = 121271.79682745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1772598E+05 (-0.2004434E+06) number of electron 1080.0000229 magnetization augmentation part 52.5410377 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -133527.75943554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2695.37994673 PAW double counting = 252682.81512559 -248754.45736424 entropy T*S EENTRO = -0.06633806 eigenvalues EBANDS = 185500.13626329 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 103545.79148853 eV energy without entropy = 103545.85782659 energy(sigma->0) = 103545.82465756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2284811E+05 (-0.2933684E+06) number of electron 1080.0000356 magnetization augmentation part 49.8109079 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -118501.28110452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2627.19587463 PAW double counting = 260015.48599818 -256033.44349373 entropy T*S EENTRO = -0.06221650 eigenvalues EBANDS = 147640.05989490 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 80697.67837691 eV energy without entropy = 80697.74059341 energy(sigma->0) = 80697.70948516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1164569E+04 (-0.2184767E+06) number of electron 1080.0000025 magnetization augmentation part 44.0026973 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -124060.75199261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2786.10125357 PAW double counting = 243636.99220722 -239799.73042411 entropy T*S EENTRO = -0.04038190 eigenvalues EBANDS = 154349.97071806 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 81862.24709113 eV energy without entropy = 81862.28747303 energy(sigma->0) = 81862.26728208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3176903E+05 (-0.3588870E+06) number of electron 1080.0000180 magnetization augmentation part 45.3088990 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -142588.81874959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2731.03139034 PAW double counting = 305659.34691536 -301884.78601153 entropy T*S EENTRO = -0.05812529 eigenvalues EBANDS = 204764.81151351 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 113631.27222169 eV energy without entropy = 113631.33034697 energy(sigma->0) = 113631.30128433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1904629E+05 (-0.3382335E+06) number of electron 1079.9999887 magnetization augmentation part 44.7706309 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -176445.58932384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2642.35366095 PAW double counting = 289064.72394917 -285105.13189226 entropy T*S EENTRO = -0.03674026 eigenvalues EBANDS = 257571.53220383 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 132677.55801806 eV energy without entropy = 132677.59475831 energy(sigma->0) = 132677.57638819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3152555E+05 (-0.2001346E+06) number of electron 1080.0000154 magnetization augmentation part 55.8073960 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -126784.66568657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2698.98962417 PAW double counting = 288534.87588761 -284700.24302760 entropy T*S EENTRO = -0.08201453 eigenvalues EBANDS = 176453.36125479 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 101152.00885764 eV energy without entropy = 101152.09087217 energy(sigma->0) = 101152.04986490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3665275E+05 (-0.2331664E+06) number of electron 1079.9999969 magnetization augmentation part 57.7960443 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -108890.37854329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2676.39135434 PAW double counting = 232096.87050679 -228142.54649704 entropy T*S EENTRO = -0.03691593 eigenvalues EBANDS = 121809.28107344 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 64499.26342520 eV energy without entropy = 64499.30034114 energy(sigma->0) = 64499.28188317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1066959E+05 (-0.1985116E+06) number of electron 1080.0000137 magnetization augmentation part 50.2722889 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -91969.17928286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2658.56225889 PAW double counting = 267188.25495371 -263250.24856348 entropy T*S EENTRO = -0.09352189 eigenvalues EBANDS = 94252.59470543 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 53829.67470125 eV energy without entropy = 53829.76822315 energy(sigma->0) = 53829.72146220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2165746E+05 (-0.3764308E+06) number of electron 1079.9999814 magnetization augmentation part 42.7954231 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -119331.30924942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2740.06940934 PAW double counting = 233199.13135949 -229414.49690563 entropy T*S EENTRO = -0.07888059 eigenvalues EBANDS = 143344.10856827 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 75487.13720565 eV energy without entropy = 75487.21608624 energy(sigma->0) = 75487.17664594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3792382E+05 (-0.7089952E+06) number of electron 1080.0000085 magnetization augmentation part 47.5576766 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -145202.91743064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2681.81867145 PAW double counting = 315635.81417130 -311824.15599290 entropy T*S EENTRO = -0.06327785 eigenvalues EBANDS = 207170.74496789 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 113410.95305201 eV energy without entropy = 113411.01632986 energy(sigma->0) = 113410.98469093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4610457E+04 (-0.4523644E+06) number of electron 1080.0000138 magnetization augmentation part 49.9351476 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -154130.38296666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2686.38221021 PAW double counting = 261927.94945237 -257976.46211782 entropy T*S EENTRO = -0.05388019 eigenvalues EBANDS = 220564.25959357 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 118021.41043930 eV energy without entropy = 118021.46431949 energy(sigma->0) = 118021.43737940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2762913E+05 (-0.2738003E+06) number of electron 1080.0000282 magnetization augmentation part 51.5888945 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -126962.68719079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2696.46533415 PAW double counting = 280048.77022221 -276115.64194646 entropy T*S EENTRO = -0.03296680 eigenvalues EBANDS = 165775.70300997 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 90392.28309438 eV energy without entropy = 90392.31606118 energy(sigma->0) = 90392.29957778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8497302E+04 (-0.2091669E+06) number of electron 1080.0000168 magnetization augmentation part 52.1332804 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -119473.93100854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2759.50306457 PAW double counting = 250811.88094917 -246934.75026969 entropy T*S EENTRO = -0.06966198 eigenvalues EBANDS = 149782.58351729 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 81894.98083148 eV energy without entropy = 81895.05049346 energy(sigma->0) = 81895.01566247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.7084265E+04 (-0.2373554E+06) number of electron 1080.0000302 magnetization augmentation part 50.7357063 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -126539.54046069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2809.71370334 PAW double counting = 277266.71016654 -273385.06750739 entropy T*S EENTRO = -0.06102730 eigenvalues EBANDS = 163877.77163617 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 88979.24542148 eV energy without entropy = 88979.30644878 energy(sigma->0) = 88979.27593513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5099842E+04 (-0.2136655E+06) number of electron 1080.0000077 magnetization augmentation part 46.7893037 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -126086.80854343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2716.20162553 PAW double counting = 258312.33962779 -254427.93596888 entropy T*S EENTRO = -0.04737666 eigenvalues EBANDS = 158415.94063778 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 83879.40389699 eV energy without entropy = 83879.45127365 energy(sigma->0) = 83879.42758532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5734975E+03 (-0.2837837E+06) number of electron 1080.0000455 magnetization augmentation part 49.2763094 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -116399.79219264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2717.00480064 PAW double counting = 269069.05663416 -265262.23084631 entropy T*S EENTRO = -0.05436189 eigenvalues EBANDS = 148232.18784936 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 83305.90641404 eV energy without entropy = 83305.96077593 energy(sigma->0) = 83305.93359499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1193910E+05 (-0.2905154E+06) number of electron 1079.9999867 magnetization augmentation part 44.0721157 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -137242.72704866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2757.68733644 PAW double counting = 261291.83265036 -257415.93342058 entropy T*S EENTRO = -0.04468023 eigenvalues EBANDS = 180904.47031691 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 95245.00301808 eV energy without entropy = 95245.04769831 energy(sigma->0) = 95245.02535820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1756331E+05 (-0.2837179E+06) number of electron 1080.0000122 magnetization augmentation part 47.0283158 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -146064.61642611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2740.04872366 PAW double counting = 316270.55288924 -312457.61771426 entropy T*S EENTRO = -0.06222201 eigenvalues EBANDS = 207370.26488727 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 112808.31522505 eV energy without entropy = 112808.37744706 energy(sigma->0) = 112808.34633606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3217444E+04 (-0.2008144E+06) number of electron 1080.0000055 magnetization augmentation part 48.9838076 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -146044.91175234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2701.91776634 PAW double counting = 263839.82244011 -259905.56181182 entropy T*S EENTRO = -0.06857432 eigenvalues EBANDS = 204049.93893118 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 109590.87089695 eV energy without entropy = 109590.93947127 energy(sigma->0) = 109590.90518411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3060697E+05 (-0.2836823E+06) number of electron 1080.0000178 magnetization augmentation part 54.2785421 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -115674.34305519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2647.29986383 PAW double counting = 279711.45432762 -275847.14459439 entropy T*S EENTRO = -0.05258980 eigenvalues EBANDS = 143196.97951897 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 78983.90503201 eV energy without entropy = 78983.95762181 energy(sigma->0) = 78983.93132691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1266745E+05 (-0.1351230E+06) number of electron 1080.0000035 magnetization augmentation part 49.6234507 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -105550.61696509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2732.14775454 PAW double counting = 227391.10767049 -223479.49237088 entropy T*S EENTRO = -0.05560685 eigenvalues EBANDS = 120273.63609814 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 66316.45714290 eV energy without entropy = 66316.51274975 energy(sigma->0) = 66316.48494632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1094601E+05 (-0.2973246E+06) number of electron 1080.0000086 magnetization augmentation part 43.6872335 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -118005.81312451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2736.06856769 PAW double counting = 292542.92536949 -288757.16063516 entropy T*S EENTRO = -0.04428573 eigenvalues EBANDS = 143796.77878975 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 77262.47090591 eV energy without entropy = 77262.51519164 energy(sigma->0) = 77262.49304878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3389376E+05 (-0.2807962E+06) number of electron 1080.0000004 magnetization augmentation part 43.0906673 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -145389.54449610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2736.91679300 PAW double counting = 265329.36892813 -261533.16346378 entropy T*S EENTRO = -0.05047784 eigenvalues EBANDS = 205062.96526395 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 111156.22628495 eV energy without entropy = 111156.27676279 energy(sigma->0) = 111156.25152387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1887352E+05 (-0.3012237E+06) number of electron 1080.0000222 magnetization augmentation part 47.8763526 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -169566.77367897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2740.63983765 PAW double counting = 330457.12748523 -326591.26018670 entropy T*S EENTRO = -0.04482059 eigenvalues EBANDS = 248040.33340026 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 130029.74392513 eV energy without entropy = 130029.78874572 energy(sigma->0) = 130029.76633542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2737540E+05 (-0.1733630E+06) number of electron 1080.0000298 magnetization augmentation part 54.2103944 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -128472.88434240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2691.88618057 PAW double counting = 276255.49046494 -272292.22493374 entropy T*S EENTRO = -0.06851105 eigenvalues EBANDS = 179522.39706285 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 102654.34715712 eV energy without entropy = 102654.41566817 energy(sigma->0) = 102654.38141265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4158926E+05 (-0.1433246E+06) number of electron 1080.0000149 magnetization augmentation part 62.5805385 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -107232.48902572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2648.53906715 PAW double counting = 250924.22402442 -246955.00287256 entropy T*S EENTRO = -0.05705166 eigenvalues EBANDS = 116730.16083349 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 61065.09106122 eV energy without entropy = 61065.14811288 energy(sigma->0) = 61065.11958705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1760062E+05 (-0.1728972E+06) number of electron 1080.0000226 magnetization augmentation part 52.8501043 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -80215.35552130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2638.31522819 PAW double counting = 223400.63503851 -219370.72998879 entropy T*S EENTRO = -0.05115599 eigenvalues EBANDS = 72061.94063014 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 43464.47588058 eV energy without entropy = 43464.52703657 energy(sigma->0) = 43464.50145858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1703840E+05 (-0.2359782E+06) number of electron 1080.0000195 magnetization augmentation part 44.4864803 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -105521.35311970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2694.29078596 PAW double counting = 256876.98999366 -253026.09090945 entropy T*S EENTRO = -0.05810908 eigenvalues EBANDS = 114529.36665019 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 60502.87979017 eV energy without entropy = 60502.93789925 energy(sigma->0) = 60502.90884471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4732373E+05 (-0.3459804E+06) number of electron 1079.9999811 magnetization augmentation part 41.9505200 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -141314.35447180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2696.19550366 PAW double counting = 286892.54983485 -283057.15569192 entropy T*S EENTRO = -0.05570797 eigenvalues EBANDS = 197659.71006108 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 107826.61467228 eV energy without entropy = 107826.67038025 energy(sigma->0) = 107826.64252627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3295491E+05 (-0.3005656E+06) number of electron 1080.0000223 magnetization augmentation part 49.7261468 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -177920.99075877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2707.14906152 PAW double counting = 328328.43857524 -324420.10255067 entropy T*S EENTRO = -0.05118402 eigenvalues EBANDS = 267137.35622893 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 140781.52239378 eV energy without entropy = 140781.57357780 energy(sigma->0) = 140781.54798579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3605693E+05 (-0.2377666E+06) number of electron 1080.0000199 magnetization augmentation part 51.3073570 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -136892.88748579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2724.37924235 PAW double counting = 288130.19356420 -284131.47081705 entropy T*S EENTRO = -0.09016689 eigenvalues EBANDS = 189944.70445846 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 104724.59532363 eV energy without entropy = 104724.68549052 energy(sigma->0) = 104724.64040707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2964935E+05 (-0.2888416E+06) number of electron 1079.9999987 magnetization augmentation part 51.3839685 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -113598.99152828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2699.14171858 PAW double counting = 263396.73398040 -259455.64196240 entropy T*S EENTRO = -0.05421337 eigenvalues EBANDS = 137084.36794583 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 75075.24753273 eV energy without entropy = 75075.30174610 energy(sigma->0) = 75075.27463941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.6284780E+04 (-0.1831826E+06) number of electron 1079.9999673 magnetization augmentation part 46.0594828 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -120317.66399578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2873.15125412 PAW double counting = 239685.09826575 -235838.40954133 entropy T*S EENTRO = -0.05470201 eigenvalues EBANDS = 150008.17832213 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 81360.02763702 eV energy without entropy = 81360.08233904 energy(sigma->0) = 81360.05498803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 120) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3224032E+05 (-0.4110432E+06) number of electron 1080.0000167 magnetization augmentation part 46.6879753 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -150098.87680863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2752.99601099 PAW double counting = 376150.01178292 -372342.97137497 entropy T*S EENTRO = -0.03839710 eigenvalues EBANDS = 212189.51068181 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 113600.34313560 eV energy without entropy = 113600.38153270 energy(sigma->0) = 113600.36233415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 121) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1481140E+05 (-0.2563150E+06) number of electron 1080.0000123 magnetization augmentation part 49.1038140 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -166911.88135479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2741.90798650 PAW double counting = 282230.44634914 -278242.80449981 entropy T*S EENTRO = -0.05300385 eigenvalues EBANDS = 243644.38142780 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 128411.73905723 eV energy without entropy = 128411.79206108 energy(sigma->0) = 128411.76555916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 122) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3866667E+05 (-0.9784389E+05) number of electron 1080.0000287 magnetization augmentation part 57.3108180 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -121468.73215759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2715.38274586 PAW double counting = 284889.07599023 -280924.62506029 entropy T*S EENTRO = -0.09489406 eigenvalues EBANDS = 159584.29745977 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 89745.07351963 eV energy without entropy = 89745.16841369 energy(sigma->0) = 89745.12096666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 123) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3234917E+05 (-0.3670724E+06) number of electron 1080.0000246 magnetization augmentation part 54.3120727 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -96151.69455829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2749.58743947 PAW double counting = 231738.14989183 -227781.74636305 entropy T*S EENTRO = -0.05162694 eigenvalues EBANDS = 101891.97087477 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 57395.89993616 eV energy without entropy = 57395.95156310 energy(sigma->0) = 57395.92574963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 124) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.9700015E+04 (-0.2593930E+06) number of electron 1080.0000144 magnetization augmentation part 47.2718459 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -109672.21304259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2830.88677979 PAW double counting = 307953.31649658 -304097.76694220 entropy T*S EENTRO = -0.07798925 eigenvalues EBANDS = 125132.01615982 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 67095.91536995 eV energy without entropy = 67095.99335920 energy(sigma->0) = 67095.95436458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 125) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3779751E+05 (-0.5962313E+06) number of electron 1079.9999733 magnetization augmentation part 41.7148395 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -142127.29941979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2767.06979573 PAW double counting = 277759.73978788 -273882.09227156 entropy T*S EENTRO = -0.07055241 eigenvalues EBANDS = 195426.35965096 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 104893.42709946 eV energy without entropy = 104893.49765187 energy(sigma->0) = 104893.46237566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 126) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3603682E+05 (-0.3884591E+06) number of electron 1080.0000309 magnetization augmentation part 49.9284637 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -175078.72700420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2733.16575028 PAW double counting = 351060.77739221 -347186.00705386 entropy T*S EENTRO = -0.09006896 eigenvalues EBANDS = 264451.38083238 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 140930.24690987 eV energy without entropy = 140930.33697884 energy(sigma->0) = 140930.29194436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 127) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3669368E+05 (-0.3601077E+06) number of electron 1080.0000284 magnetization augmentation part 54.5386801 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -139512.83030815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2685.81412358 PAW double counting = 276480.53762878 -272452.17075821 entropy T*S EENTRO = -0.05542308 eigenvalues EBANDS = 192085.57644987 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 104236.56461240 eV energy without entropy = 104236.62003548 energy(sigma->0) = 104236.59232394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 128) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4762750E+05 (-0.1218796E+06) number of electron 1079.9999924 magnetization augmentation part 57.2451154 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -93689.66082415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2724.20817151 PAW double counting = 248497.08655549 -244549.31341934 entropy T*S EENTRO = -0.07152464 eigenvalues EBANDS = 98677.07016531 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 56609.06277122 eV energy without entropy = 56609.13429586 energy(sigma->0) = 56609.09853354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 129) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4344683E+04 (-0.2002038E+06) number of electron 1079.9999779 magnetization augmentation part 49.0214526 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -94831.92298271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2740.54682602 PAW double counting = 224753.55629066 -220809.92669588 entropy T*S EENTRO = -0.07192365 eigenvalues EBANDS = 95462.47004123 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 52264.37950017 eV energy without entropy = 52264.45142381 energy(sigma->0) = 52264.41546199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 130) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3306794E+05 (-0.4926587E+06) number of electron 1080.0000101 magnetization augmentation part 46.9849352 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -122341.92002826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2765.30550255 PAW double counting = 311444.13493531 -307634.83104064 entropy T*S EENTRO = -0.06061704 eigenvalues EBANDS = 156149.96985600 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 85332.31484680 eV energy without entropy = 85332.37546384 energy(sigma->0) = 85332.34515532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 131) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4559052E+05 (-0.3712669E+06) number of electron 1079.9999946 magnetization augmentation part 44.5196281 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -173335.63090953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2704.54736190 PAW double counting = 291031.60360509 -287051.69863371 entropy T*S EENTRO = -0.04955179 eigenvalues EBANDS = 252624.34699687 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 130922.83534907 eV energy without entropy = 130922.88490087 energy(sigma->0) = 130922.86012497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 132) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1120226E+05 (-0.2368659E+06) number of electron 1080.0000184 magnetization augmentation part 55.1804838 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -146320.37964768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2714.28732263 PAW double counting = 311466.70623238 -307517.34361243 entropy T*S EENTRO = -0.04502090 eigenvalues EBANDS = 214427.62492525 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 119720.57321385 eV energy without entropy = 119720.61823475 energy(sigma->0) = 119720.59572430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 133) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3814335E+05 (-0.1231983E+06) number of electron 1080.0000446 magnetization augmentation part 53.5316197 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -120329.04005473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2763.70360557 PAW double counting = 241914.54179433 -237872.09160618 entropy T*S EENTRO = -0.06130335 eigenvalues EBANDS = 150150.42237211 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 81577.21863568 eV energy without entropy = 81577.27993904 energy(sigma->0) = 81577.24928736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 134) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1619623E+05 (-0.1643519E+06) number of electron 1080.0000194 magnetization augmentation part 50.6675781 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -104088.75285294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2771.46987735 PAW double counting = 261398.26371449 -257502.07422162 entropy T*S EENTRO = -0.06233616 eigenvalues EBANDS = 117852.41676560 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 65380.98952504 eV energy without entropy = 65381.05186119 energy(sigma->0) = 65381.02069311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 135) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1602049E+05 (-0.2925900E+06) number of electron 1079.9999941 magnetization augmentation part 43.8698099 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -122014.92350045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2774.93033038 PAW double counting = 257807.03686539 -253950.11928010 entropy T*S EENTRO = -0.04943640 eigenvalues EBANDS = 151834.88851359 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 81401.47813815 eV energy without entropy = 81401.52757455 energy(sigma->0) = 81401.50285635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 136) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2791553E+05 (-0.5295188E+06) number of electron 1080.0000376 magnetization augmentation part 49.5421031 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -144365.93115721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2761.12379361 PAW double counting = 307454.49785808 -303635.52358021 entropy T*S EENTRO = -0.05497759 eigenvalues EBANDS = 202153.15953481 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 109317.00455817 eV energy without entropy = 109317.05953576 energy(sigma->0) = 109317.03204697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 137) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.9334553E+04 (-0.2932778E+06) number of electron 1079.9999935 magnetization augmentation part 49.2829001 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -157850.37108989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2770.03020414 PAW double counting = 290986.47641360 -287013.78236897 entropy T*S EENTRO = -0.04154834 eigenvalues EBANDS = 224809.53174869 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 118651.55747547 eV energy without entropy = 118651.59902381 energy(sigma->0) = 118651.57824964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 138) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1855719E+05 (-0.2306591E+06) number of electron 1080.0000293 magnetization augmentation part 55.2772832 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -132217.57014256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2799.06470331 PAW double counting = 293000.01787319 -289068.94054649 entropy T*S EENTRO = -0.05254570 eigenvalues EBANDS = 180632.10661215 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 100094.36449675 eV energy without entropy = 100094.41704245 energy(sigma->0) = 100094.39076960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 139) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1977507E+05 (-0.1317888E+06) number of electron 1079.9999834 magnetization augmentation part 49.0126608 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -122065.43895350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2766.36826613 PAW double counting = 237704.23036527 -233717.62339317 entropy T*S EENTRO = -0.06676184 eigenvalues EBANDS = 150682.08520891 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 80319.29649343 eV energy without entropy = 80319.36325527 energy(sigma->0) = 80319.32987435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 140) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2067577E+04 (-0.3316834E+06) number of electron 1080.0000070 magnetization augmentation part 46.3097341 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -111442.36862769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2658.28913489 PAW double counting = 291610.58486794 -287768.29787406 entropy T*S EENTRO = -0.06032262 eigenvalues EBANDS = 138243.85144304 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 78251.71972777 eV energy without entropy = 78251.78005039 energy(sigma->0) = 78251.74988908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 141) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1655061E+05 (-0.1940160E+06) number of electron 1079.9999723 magnetization augmentation part 42.1620458 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -140706.77303409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2765.01562066 PAW double counting = 244290.27393355 -240485.89844228 entropy T*S EENTRO = -0.05994064 eigenvalues EBANDS = 183990.04184799 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 94802.32714871 eV energy without entropy = 94802.38708935 energy(sigma->0) = 94802.35711903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 142) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2337365E+05 (-0.5394198E+06) number of electron 1080.0000103 magnetization augmentation part 45.6369077 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -142833.24973737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2709.05042138 PAW double counting = 336131.94574210 -332376.09149529 entropy T*S EENTRO = -0.07009692 eigenvalues EBANDS = 209594.65215187 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 118175.97468753 eV energy without entropy = 118176.04478445 energy(sigma->0) = 118176.00973599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 143) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7965601E+04 (-0.5634432E+06) number of electron 1080.0000027 magnetization augmentation part 49.8285084 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -153444.69879350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2722.67896454 PAW double counting = 273960.00111913 -270051.53173975 entropy T*S EENTRO = -0.08690600 eigenvalues EBANDS = 212074.26632512 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 110210.37332410 eV energy without entropy = 110210.46023010 energy(sigma->0) = 110210.41677710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 144) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3769335E+05 (-0.2498788E+06) number of electron 1080.0000357 magnetization augmentation part 57.0166527 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -109353.18979157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2701.12850191 PAW double counting = 277877.08535848 -274022.18003234 entropy T*S EENTRO = -0.05045851 eigenvalues EBANDS = 130364.53765917 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 72517.02233515 eV energy without entropy = 72517.07279365 energy(sigma->0) = 72517.04756440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 145) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7408753E+04 (-0.1239534E+06) number of electron 1080.0000115 magnetization augmentation part 49.4086194 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -102026.20350536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2771.82039641 PAW double counting = 230420.65340857 -226447.27056568 entropy T*S EENTRO = -0.03049697 eigenvalues EBANDS = 115439.59259608 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 65108.26941699 eV energy without entropy = 65108.29991396 energy(sigma->0) = 65108.28466547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 146) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2581498E+05 (-0.1506203E+06) number of electron 1080.0000053 magnetization augmentation part 43.8469324 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -135517.09864113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2902.36092035 PAW double counting = 303088.70673422 -299290.47069875 entropy T*S EENTRO = -0.06891031 eigenvalues EBANDS = 174790.05172728 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 90923.24709049 eV energy without entropy = 90923.31600080 energy(sigma->0) = 90923.28154564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 147) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4286890E+05 (-0.6623108E+06) number of electron 1080.0000071 magnetization augmentation part 45.0972982 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -159832.96321369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2761.60589487 PAW double counting = 318756.73972192 -314922.55212983 entropy T*S EENTRO = -0.05951596 eigenvalues EBANDS = 242079.65876954 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 133792.14767799 eV energy without entropy = 133792.20719395 energy(sigma->0) = 133792.17743597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 148) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8080957E+04 (-0.2269256E+06) number of electron 1080.0000246 magnetization augmentation part 56.3398264 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -170509.33115082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2684.41965891 PAW double counting = 305596.80769082 -301604.36693920 entropy T*S EENTRO = -0.04929989 eigenvalues EBANDS = 244593.99366420 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 125711.19095343 eV energy without entropy = 125711.24025332 energy(sigma->0) = 125711.21560338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 149) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6510778E+05 (-0.9060351E+05) number of electron 1080.0000057 magnetization augmentation part 61.8010413 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -89424.93962865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2648.29969497 PAW double counting = 255465.73257844 -251435.66470344 entropy T*S EENTRO = -0.05135128 eigenvalues EBANDS = 98400.30213650 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 60603.40832342 eV energy without entropy = 60603.45967470 energy(sigma->0) = 60603.43399906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 150) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3033894E+05 (-0.7134123E+05) number of electron 1079.9999883 magnetization augmentation part 62.3756557 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -78987.14660303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2619.42579249 PAW double counting = 216283.76692240 -212237.23114901 entropy T*S EENTRO = -0.06452169 eigenvalues EBANDS = 57635.97820947 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 30264.46936653 eV energy without entropy = 30264.53388822 energy(sigma->0) = 30264.50162738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 151) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5825573E+04 (-0.2248951E+06) number of electron 1080.0000274 magnetization augmentation part 44.9232392 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -74938.25604955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2636.49581153 PAW double counting = 218997.42790225 -214979.31880782 entropy T*S EENTRO = -0.06534798 eigenvalues EBANDS = 59424.03068294 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 36090.04256316 eV energy without entropy = 36090.10791114 energy(sigma->0) = 36090.07523715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 152) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3078868E+05 (-0.2733010E+06) number of electron 1079.9999883 magnetization augmentation part 41.0916305 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -114784.30343064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2688.87625672 PAW double counting = 255264.15862384 -251465.48905530 entropy T*S EENTRO = -0.04765145 eigenvalues EBANDS = 130225.81569590 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 66878.72028804 eV energy without entropy = 66878.76793949 energy(sigma->0) = 66878.74411377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 153) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.7405935E+05 (-0.4315776E+06) number of electron 1080.0000048 magnetization augmentation part 42.6209467 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -163653.89225761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2831.83441073 PAW double counting = 336293.35189535 -332502.14209545 entropy T*S EENTRO = -0.08182586 eigenvalues EBANDS = 253019.23557230 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 140938.06741936 eV energy without entropy = 140938.14924522 energy(sigma->0) = 140938.10833229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 154) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2010060E+05 (-0.9429504E+06) number of electron 1080.0000177 magnetization augmentation part 53.4641448 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -205772.13273775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2757.37936078 PAW double counting = 414091.34076862 -410107.47955643 entropy T*S EENTRO = -0.05944083 eigenvalues EBANDS = 315119.91297495 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 161038.66652980 eV energy without entropy = 161038.72597063 energy(sigma->0) = 161038.69625021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 155) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8472918E+05 (-0.8725258E+05) number of electron 1080.0000139 magnetization augmentation part 61.9995672 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -107797.53771355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2664.67059210 PAW double counting = 265027.30009539 -260939.02586455 entropy T*S EENTRO = -0.07051962 eigenvalues EBANDS = 132404.41407269 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 76309.48928674 eV energy without entropy = 76309.55980636 energy(sigma->0) = 76309.52454655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 156) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5265099E+05 (-0.7643281E+05) number of electron 1080.0000249 magnetization augmentation part 62.9048295 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -62440.21857550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2544.95643654 PAW double counting = 204370.80880330 -200269.43904320 entropy T*S EENTRO = -0.04882287 eigenvalues EBANDS = 34502.73073950 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 23658.49538650 eV energy without entropy = 23658.54420937 energy(sigma->0) = 23658.51979794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 157) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3119572E+04 (-0.3778669E+05) number of electron 1080.0000152 magnetization augmentation part 58.2976263 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -69441.20106797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2560.15174825 PAW double counting = 211948.62635327 -207886.57674535 entropy T*S EENTRO = -0.03749014 eigenvalues EBANDS = 38408.24436976 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 20538.92338059 eV energy without entropy = 20538.96087073 energy(sigma->0) = 20538.94212566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 158) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8361061E+02 (-0.8246898E+05) number of electron 1080.0000334 magnetization augmentation part 51.0349215 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -62264.02342255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2442.10289170 PAW double counting = 208750.68862557 -204733.24822687 entropy T*S EENTRO = -0.06298106 eigenvalues EBANDS = 31310.10284923 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 20455.31277242 eV energy without entropy = 20455.37575348 energy(sigma->0) = 20455.34426295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 159) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2620133E+05 (-0.1395590E+06) number of electron 1079.9999960 magnetization augmentation part 37.3672944 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -89827.31843615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2584.87635618 PAW double counting = 206668.88232840 -202742.34539310 entropy T*S EENTRO = -0.06312255 eigenvalues EBANDS = 85022.88434475 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 46656.64376451 eV energy without entropy = 46656.70688706 energy(sigma->0) = 46656.67532579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 160) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.7686815E+05 (-0.6582165E+06) number of electron 1079.9999949 magnetization augmentation part 42.2568018 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -154778.74734089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2780.65551801 PAW double counting = 414863.55033749 -411169.92272238 entropy T*S EENTRO = -0.04759667 eigenvalues EBANDS = 226879.59458357 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 123524.79479873 eV energy without entropy = 123524.84239540 energy(sigma->0) = 123524.81859706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 161) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5227009E+05 (-0.4600809E+06) number of electron 1080.0000144 magnetization augmentation part 46.9977094 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -212375.75028258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2792.54906376 PAW double counting = 365576.69145276 -361601.86135795 entropy T*S EENTRO = -0.05728146 eigenvalues EBANDS = 336453.57790120 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 175794.88672602 eV energy without entropy = 175794.94400747 energy(sigma->0) = 175794.91536675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 162) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7916359E+05 (-0.2015380E+06) number of electron 1080.0000158 magnetization augmentation part 61.7565920 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -131766.18300547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2647.85367118 PAW double counting = 292160.87154113 -288129.06543252 entropy T*S EENTRO = -0.07470036 eigenvalues EBANDS = 176768.14516774 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 96631.29220608 eV energy without entropy = 96631.36690644 energy(sigma->0) = 96631.32955626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 163) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6643081E+05 (-0.6970855E+05) number of electron 1080.0000064 magnetization augmentation part 65.9969109 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -63217.80434250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2646.10021983 PAW double counting = 213776.73200444 -209702.89022611 entropy T*S EENTRO = -0.05374251 eigenvalues EBANDS = 41748.68908851 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 30200.47958930 eV energy without entropy = 30200.53333180 energy(sigma->0) = 30200.50646055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 164) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8990494E+04 (-0.4009489E+05) number of electron 1080.0000032 magnetization augmentation part 60.9267027 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -70630.04537503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2633.04227950 PAW double counting = 230944.30126318 -226873.35545012 entropy T*S EENTRO = -0.08573872 eigenvalues EBANDS = 40186.36884339 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 21209.98536390 eV energy without entropy = 21210.07110261 energy(sigma->0) = 21210.02823326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 165) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6172675E+03 (-0.7298650E+05) number of electron 1080.0000403 magnetization augmentation part 49.4069593 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -66063.61101410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2517.26785733 PAW double counting = 195881.44579461 -191855.69521266 entropy T*S EENTRO = -0.05166469 eigenvalues EBANDS = 35163.66866165 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 20592.71789361 eV energy without entropy = 20592.76955829 energy(sigma->0) = 20592.74372595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 166) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2307370E+05 (-0.1187100E+06) number of electron 1080.0000148 magnetization augmentation part 43.8213924 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -84835.95736738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2621.93677911 PAW double counting = 223338.70121602 -219454.01763314 entropy T*S EENTRO = -0.07514059 eigenvalues EBANDS = 77046.07499599 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 43666.41387141 eV energy without entropy = 43666.48901200 energy(sigma->0) = 43666.45144170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 167) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.6759665E+05 (-0.4773497E+06) number of electron 1079.9999796 magnetization augmentation part 39.9365022 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -143397.24574015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2799.39272578 PAW double counting = 291985.95530804 -288213.51681678 entropy T*S EENTRO = -0.07693579 eigenvalues EBANDS = 203138.82684354 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 111263.06472533 eV energy without entropy = 111263.14166112 energy(sigma->0) = 111263.10319322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 168) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.6799717E+05 (-0.5720227E+06) number of electron 1080.0000212 magnetization augmentation part 49.3466689 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -217095.15276172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2747.59601326 PAW double counting = 497529.31775046 -493576.05626940 entropy T*S EENTRO = -0.07492264 eigenvalues EBANDS = 344704.87757284 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 179260.23291515 eV energy without entropy = 179260.30783778 energy(sigma->0) = 179260.27037646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 169) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6962862E+05 (-0.1928066E+06) number of electron 1080.0000028 magnetization augmentation part 58.1835587 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -143953.07852156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2689.16993064 PAW double counting = 283822.68512480 -279715.42402846 entropy T*S EENTRO = -0.05963923 eigenvalues EBANDS = 201838.60446518 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 109631.60959345 eV energy without entropy = 109631.66923268 energy(sigma->0) = 109631.63941306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 170) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7467245E+05 (-0.9845869E+05) number of electron 1079.9999923 magnetization augmentation part 62.5158957 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -68587.76316114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2658.58160894 PAW double counting = 223747.34849737 -219710.82658624 entropy T*S EENTRO = -0.08760203 eigenvalues EBANDS = 51902.15535873 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 34959.16362392 eV energy without entropy = 34959.25122595 energy(sigma->0) = 34959.20742494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 171) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1381364E+05 (-0.5384151E+05) number of electron 1080.0000064 magnetization augmentation part 64.2080550 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -69608.55874311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2522.83555227 PAW double counting = 216271.55684925 -212213.05007435 entropy T*S EENTRO = -0.08401375 eigenvalues EBANDS = 39223.10499274 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 21145.52852026 eV energy without entropy = 21145.61253401 energy(sigma->0) = 21145.57052714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 172) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.6549205E+03 (-0.9291424E+05) number of electron 1080.0000318 magnetization augmentation part 52.0637412 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -63847.04462796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2528.72437652 PAW double counting = 194195.65927718 -190122.98896646 entropy T*S EENTRO = -0.05524516 eigenvalues EBANDS = 34096.45543565 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 21800.44902666 eV energy without entropy = 21800.50427183 energy(sigma->0) = 21800.47664925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 173) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2342941E+05 (-0.1780771E+06) number of electron 1079.9999999 magnetization augmentation part 41.3720091 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -92883.32884355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2639.57125733 PAW double counting = 221511.30820767 -217572.33691581 entropy T*S EENTRO = -0.08999892 eigenvalues EBANDS = 86584.97337561 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 45229.85938157 eV energy without entropy = 45229.94938049 energy(sigma->0) = 45229.90438103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 174) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.6235528E+05 (-0.6570571E+06) number of electron 1080.0000081 magnetization augmentation part 38.9356842 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -130155.45264519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2761.31783851 PAW double counting = 284342.81965505 -280594.45780175 entropy T*S EENTRO = -0.05550221 eigenvalues EBANDS = 186281.27574875 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 107585.14034194 eV energy without entropy = 107585.19584414 energy(sigma->0) = 107585.16809304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 175) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.6674493E+05 (-0.3127082E+06) number of electron 1080.0000103 magnetization augmentation part 49.3813554 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -221760.49106422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2795.19188208 PAW double counting = 469275.67228498 -465349.13011025 entropy T*S EENTRO = -0.05211306 eigenvalues EBANDS = 344419.15135050 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 174330.06638638 eV energy without entropy = 174330.11849945 energy(sigma->0) = 174330.09244291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 176) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6071056E+05 (-0.2567085E+06) number of electron 1080.0000409 magnetization augmentation part 58.7794473 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -139958.67392639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2698.87455597 PAW double counting = 294669.77744701 -290590.04712821 entropy T*S EENTRO = -0.06837115 eigenvalues EBANDS = 201849.90377149 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 113619.51015229 eV energy without entropy = 113619.57852344 energy(sigma->0) = 113619.54433787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 177) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6753288E+05 (-0.6660457E+05) number of electron 1079.9999930 magnetization augmentation part 67.9464395 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -89328.89450420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2746.75393584 PAW double counting = 227609.37469822 -223567.98067167 entropy T*S EENTRO = -0.06677110 eigenvalues EBANDS = 83677.71829618 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 46086.63092872 eV energy without entropy = 46086.69769982 energy(sigma->0) = 46086.66431427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 178) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2725551E+05 (-0.4597494E+05) number of electron 1080.0000033 magnetization augmentation part 66.3683950 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -57861.66349185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2536.06769213 PAW double counting = 202865.94024622 -198735.50726044 entropy T*S EENTRO = -0.10030462 eigenvalues EBANDS = 25076.62234621 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 18831.12030666 eV energy without entropy = 18831.22061127 energy(sigma->0) = 18831.17045897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 179) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7395053E+04 (-0.4957766E+05) number of electron 1080.0000316 magnetization augmentation part 59.1508235 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -61578.70170237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2473.43219990 PAW double counting = 194293.08210604 -190183.79362641 entropy T*S EENTRO = -0.08155347 eigenvalues EBANDS = 21482.42111256 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 11436.06733060 eV energy without entropy = 11436.14888407 energy(sigma->0) = 11436.10810733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 180) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1784906E+04 (-0.6827720E+05) number of electron 1080.0000169 magnetization augmentation part 50.1359018 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -56702.67620908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2404.71239703 PAW double counting = 182463.98522908 -178409.20746412 entropy T*S EENTRO = -0.05177888 eigenvalues EBANDS = 18514.51307945 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 13220.97302438 eV energy without entropy = 13221.02480326 energy(sigma->0) = 13220.99891382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 181) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1602852E+05 (-0.1180442E+06) number of electron 1080.0000227 magnetization augmentation part 42.0998965 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -68012.73499839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2406.88140935 PAW double counting = 212681.84180456 -208735.22118782 entropy T*S EENTRO = -0.05647832 eigenvalues EBANDS = 45959.05208456 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 29249.49487887 eV energy without entropy = 29249.55135719 energy(sigma->0) = 29249.52311803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 182) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5587975E+05 (-0.3163606E+06) number of electron 1079.9999863 magnetization augmentation part 38.4767495 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -128166.63808211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2688.74765683 PAW double counting = 249908.54097843 -246146.29213465 entropy T*S EENTRO = -0.06974567 eigenvalues EBANDS = 161895.21154995 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 85129.24103562 eV energy without entropy = 85129.31078129 energy(sigma->0) = 85129.27590845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 183) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1083654E+06 (-0.1037502E+07) number of electron 1080.0000184 magnetization augmentation part 46.1159927 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -218755.56095708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2747.36891159 PAW double counting = 536021.07599399 -532085.89620300 entropy T*S EENTRO = -0.05274205 eigenvalues EBANDS = 360617.94984448 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 193494.59538980 eV energy without entropy = 193494.64813186 energy(sigma->0) = 193494.62176083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 184) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4415059E+05 (-0.3318596E+06) number of electron 1080.0000284 magnetization augmentation part 54.5489671 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -189196.93905421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2684.48015231 PAW double counting = 314387.82131810 -310267.33940501 entropy T*S EENTRO = -0.06531863 eigenvalues EBANDS = 286786.30595724 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 149344.00377187 eV energy without entropy = 149344.06909050 energy(sigma->0) = 149344.03643118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 185) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.9241735E+05 (-0.1740183E+06) number of electron 1079.9999972 magnetization augmentation part 63.5685534 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -84907.12983761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2734.09077428 PAW double counting = 246886.56023209 -242886.67392068 entropy T*S EENTRO = -0.08291411 eigenvalues EBANDS = 90150.14428349 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 56926.65375842 eV energy without entropy = 56926.73667253 energy(sigma->0) = 56926.69521548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 186) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1803802E+05 (-0.1094493E+06) number of electron 1080.0000178 magnetization augmentation part 52.9947851 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -83934.10410375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2645.79679438 PAW double counting = 229381.18231167 -225286.29799443 entropy T*S EENTRO = -0.06650563 eigenvalues EBANDS = 71132.40835978 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 38888.62999903 eV energy without entropy = 38888.69650465 energy(sigma->0) = 38888.66325184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 187) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2608978E+05 (-0.2163836E+06) number of electron 1080.0000007 magnetization augmentation part 45.9081906 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -106357.48912365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2714.13377100 PAW double counting = 239556.01051222 -235665.56213684 entropy T*S EENTRO = -0.06151569 eigenvalues EBANDS = 119781.65101997 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 64978.40508257 eV energy without entropy = 64978.46659827 energy(sigma->0) = 64978.43584042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 188) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4949591E+05 (-0.3090475E+06) number of electron 1080.0000131 magnetization augmentation part 46.6004677 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -152691.74236751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2818.17045787 PAW double counting = 339257.44701839 -335362.27361400 entropy T*S EENTRO = -0.06483682 eigenvalues EBANDS = 215503.04542881 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 114474.31295337 eV energy without entropy = 114474.37779019 energy(sigma->0) = 114474.34537178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 189) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1497799E+05 (-0.3504010E+06) number of electron 1080.0000095 magnetization augmentation part 46.2895642 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -159841.04658187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2733.36985992 PAW double counting = 316127.05475465 -312116.78565287 entropy T*S EENTRO = -0.03912191 eigenvalues EBANDS = 237600.04570678 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 129452.30079528 eV energy without entropy = 129452.33991719 energy(sigma->0) = 129452.32035623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 190) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4129111E+05 (-0.1483999E+06) number of electron 1080.0000065 magnetization augmentation part 56.8905566 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -127750.39956774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2742.83471916 PAW double counting = 299030.66221497 -295142.42834595 entropy T*S EENTRO = -0.04453251 eigenvalues EBANDS = 164330.83484557 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 88161.19228959 eV energy without entropy = 88161.23682209 energy(sigma->0) = 88161.21455584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 191) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2991289E+05 (-0.1559979E+06) number of electron 1080.0000213 magnetization augmentation part 50.1349123 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -94310.15908453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2724.54124587 PAW double counting = 236130.70986268 -232158.31919374 entropy T*S EENTRO = -0.06978283 eigenvalues EBANDS = 100911.85084799 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 58248.30669126 eV energy without entropy = 58248.37647409 energy(sigma->0) = 58248.34158267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 192) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2438475E+05 (-0.4306100E+06) number of electron 1080.0000234 magnetization augmentation part 46.8631545 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -123710.46742260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2764.58722096 PAW double counting = 320330.16648109 -316497.38430584 entropy T*S EENTRO = -0.04838904 eigenvalues EBANDS = 154796.49986583 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 82633.05960209 eV energy without entropy = 82633.10799114 energy(sigma->0) = 82633.08379662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 193) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5225781E+05 (-0.3076226E+06) number of electron 1079.9999946 magnetization augmentation part 44.3049255 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -172668.92664478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2811.91364809 PAW double counting = 328811.01660488 -324888.40677159 entropy T*S EENTRO = -0.05107813 eigenvalues EBANDS = 255875.59373848 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 134890.86973152 eV energy without entropy = 134890.92080965 energy(sigma->0) = 134890.89527059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 194) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4617864E+04 (-0.2404328E+06) number of electron 1080.0000118 magnetization augmentation part 52.0809227 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -162086.12148490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2701.12238473 PAW double counting = 317118.48060876 -313148.13110818 entropy T*S EENTRO = -0.06544470 eigenvalues EBANDS = 240737.97910833 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 130273.00597610 eV energy without entropy = 130273.07142079 energy(sigma->0) = 130273.03869845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 195) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4622648E+05 (-0.3119657E+06) number of electron 1080.0000018 magnetization augmentation part 53.2110916 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -122366.58611300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2756.84517845 PAW double counting = 254217.01955199 -250254.32139899 entropy T*S EENTRO = -0.05734109 eigenvalues EBANDS = 154743.90786683 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 84046.52718607 eV energy without entropy = 84046.58452716 energy(sigma->0) = 84046.55585662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 196) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2369307E+05 (-0.1818045E+06) number of electron 1080.0000395 magnetization augmentation part 52.3842705 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -91764.00052354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2699.21558578 PAW double counting = 260477.46689448 -256567.18127642 entropy T*S EENTRO = -0.05249141 eigenvalues EBANDS = 100558.28759634 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 60353.45848103 eV energy without entropy = 60353.51097244 energy(sigma->0) = 60353.48472674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 197) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1721928E+05 (-0.2873515E+06) number of electron 1079.9999675 magnetization augmentation part 40.9757083 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -131202.02164571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2839.93588290 PAW double counting = 237279.85012601 -233445.24729691 entropy T*S EENTRO = -0.05695517 eigenvalues EBANDS = 157150.54426019 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 77572.73638054 eV energy without entropy = 77572.79333572 energy(sigma->0) = 77572.76485813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 198) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3525516E+05 (-0.3951481E+06) number of electron 1080.0000077 magnetization augmentation part 46.1775266 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48779959 Ewald energy TEWEN = -16405.48285606 -Hartree energ DENC = -131871.25118650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2765.15746297 PAW double counting = 329215.57422643 -325489.01367696 entropy T*S EENTRO = -0.05106063 eigenvalues EBANDS = 193257.75624220 atomic energy EATOM = 60106.72260196 --------------------------------------------------- free energy TOTEN = 112827.89365846 eV energy without entropy = 112827.94471909 energy(sigma->0) = 112827.91918877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 199) --------------------------------------- CMBJ = 2.0000