vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 19:31:24 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 PREC = Normal ENCUT = 400.000 IBRION = 2 NSW = 100 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.75 0.73 0.32 NPAR = 4 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE 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 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (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!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: MT amorphous(poly(oxydiphenylene_pyrome positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.935 0.445 0.881- 122 1.23 111 1.39 2 1.49 2 0.022 0.497 0.925- 8 1.39 3 1.41 1 1.49 3 0.029 0.591 0.882- 5 1.39 2 1.41 4 1.50 4 0.948 0.600 0.806- 123 1.23 111 1.40 3 1.50 5 0.097 0.661 0.915- 146 1.09 6 1.39 3 1.39 6 0.157 0.630 0.993- 5 1.39 7 1.41 10 1.48 7 0.152 0.535 0.034- 8 1.39 6 1.41 9 1.49 8 0.084 0.464 0.001- 147 1.09 2 1.39 7 1.39 9 0.215 0.532 0.124- 124 1.23 112 1.43 7 1.49 10 0.224 0.692 0.055- 125 1.23 112 1.42 6 1.48 11 0.272 0.673 0.231- 12 1.40 16 1.40 112 1.42 12 0.341 0.749 0.241- 148 1.09 11 1.40 13 1.40 13 0.347 0.802 0.330- 149 1.09 14 1.39 12 1.40 14 0.284 0.777 0.408- 121 1.37 13 1.39 15 1.40 15 0.215 0.700 0.398- 150 1.09 16 1.38 14 1.40 16 0.209 0.648 0.310- 151 1.09 15 1.38 11 1.40 17 0.331 0.911 0.521- 18 1.39 22 1.39 121 1.40 18 0.435 0.918 0.523- 152 1.09 17 1.39 19 1.40 19 0.478 0.002 0.566- 153 1.09 18 1.40 20 1.40 20 0.418 0.077 0.605- 21 1.40 19 1.40 113 1.43 21 0.314 0.070 0.599- 154 1.09 22 1.39 20 1.40 22 0.272 0.987 0.557- 155 1.09 21 1.39 17 1.39 23 0.533 0.153 0.731- 127 1.22 113 1.42 24 1.50 24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.50 25 0.471 0.315 0.728- 27 1.40 24 1.40 26 1.48 26 0.420 0.256 0.651- 128 1.22 113 1.41 25 1.48 27 0.455 0.414 0.754- 156 1.09 28 1.39 25 1.40 28 0.520 0.450 0.826- 27 1.39 29 1.40 32 1.49 29 0.593 0.390 0.869- 30 1.40 28 1.40 31 1.48 30 0.606 0.290 0.846- 157 1.09 24 1.39 29 1.40 31 0.656 0.453 0.933- 129 1.22 114 1.43 29 1.48 32 0.534 0.553 0.862- 130 1.23 114 1.42 28 1.49 33 0.688 0.636 0.932- 34 1.40 38 1.41 114 1.43 34 0.762 0.631 0.004- 158 1.09 35 1.39 33 1.40 35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.40 36 0.833 0.782 0.939- 37 1.39 35 1.40 126 1.40 37 0.756 0.790 0.870- 160 1.09 38 1.39 36 1.39 38 0.684 0.716 0.866- 161 1.09 37 1.39 33 1.41 39 0.934 0.889 0.032- 126 1.39 44 1.40 40 1.40 40 0.033 0.899 0.059- 162 1.09 39 1.40 41 1.40 41 0.057 0.928 0.156- 163 1.09 42 1.40 40 1.40 42 0.981 0.950 0.222- 41 1.40 43 1.40 115 1.43 43 0.881 0.948 0.191- 164 1.09 44 1.38 42 1.40 44 0.858 0.917 0.096- 165 1.09 43 1.38 39 1.40 45 0.932 0.914 0.393- 132 1.23 115 1.41 46 1.47 46 0.936 0.967 0.488- 52 1.39 47 1.40 45 1.47 47 0.014 0.036 0.483- 49 1.39 46 1.40 48 1.51 48 0.050 0.040 0.377- 133 1.22 115 1.43 47 1.51 49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.40 50 0.989 0.072 0.652- 51 1.39 49 1.40 54 1.52 51 0.902 0.015 0.651- 52 1.39 50 1.39 53 1.47 52 0.875 0.957 0.570- 167 1.09 46 1.39 51 1.39 53 0.851 0.023 0.747- 134 1.23 116 1.40 51 1.47 54 0.004 0.111 0.757- 136 1.43 116 1.49 50 1.52 84 1.58 55 0.885 0.109 0.907- 56 1.41 60 1.41 116 1.43 56 0.785 0.110 0.937- 168 1.09 57 1.39 55 1.41 57 0.758 0.143 0.031- 169 1.09 56 1.39 58 1.40 58 0.830 0.178 0.097- 131 1.39 57 1.40 59 1.40 59 0.930 0.175 0.069- 170 1.09 60 1.39 58 1.40 60 0.958 0.141 0.976- 171 1.09 59 1.39 55 1.41 61 0.727 0.251 0.227- 131 1.38 62 1.40 66 1.40 62 0.656 0.299 0.168- 172 1.09 63 1.40 61 1.40 63 0.577 0.350 0.212- 173 1.09 64 1.39 62 1.40 64 0.567 0.353 0.315- 63 1.39 65 1.40 117 1.44 65 0.638 0.304 0.374- 174 1.09 66 1.39 64 1.40 66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.40 67 0.402 0.399 0.401- 137 1.22 117 1.43 68 1.51 68 0.381 0.484 0.472- 74 1.40 69 1.40 67 1.51 69 0.464 0.547 0.471- 71 1.40 68 1.40 70 1.48 70 0.534 0.511 0.395- 138 1.22 117 1.41 69 1.48 71 0.475 0.627 0.535- 176 1.09 72 1.39 69 1.40 72 0.395 0.643 0.599- 71 1.39 73 1.40 76 1.49 73 0.309 0.585 0.596- 72 1.40 74 1.40 75 1.49 74 0.300 0.503 0.533- 177 1.09 68 1.40 73 1.40 75 0.235 0.631 0.664- 139 1.23 118 1.42 73 1.49 76 0.381 0.724 0.672- 140 1.22 118 1.43 72 1.49 77 0.227 0.801 0.744- 78 1.40 82 1.41 118 1.43 78 0.126 0.812 0.723- 178 1.09 79 1.40 77 1.40 79 0.076 0.899 0.750- 179 1.08 78 1.40 80 1.40 80 0.129 0.979 0.790- 81 1.40 79 1.40 136 1.40 81 0.227 0.965 0.818- 180 1.09 80 1.40 82 1.40 82 0.276 0.876 0.797- 181 1.09 81 1.40 77 1.41 83 0.111 0.271 0.747- 135 1.24 88 1.46 84 1.52 84 0.007 0.228 0.758- 182 1.10 85 1.50 83 1.52 54 1.58 85 0.933 0.267 0.684- 183 1.09 86 1.36 84 1.50 86 0.963 0.320 0.604- 85 1.36 119 1.42 87 1.45 87 0.067 0.336 0.584- 184 1.09 88 1.35 86 1.45 88 0.138 0.311 0.650- 185 1.09 87 1.35 83 1.46 89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.47 90 0.807 0.519 0.521- 96 1.39 91 1.40 89 1.47 91 0.855 0.498 0.431- 93 1.40 90 1.40 92 1.49 92 0.913 0.406 0.445- 143 1.22 119 1.44 91 1.49 93 0.846 0.560 0.348- 186 1.09 91 1.40 94 1.40 94 0.789 0.645 0.364- 93 1.40 95 1.40 98 1.49 95 0.751 0.669 0.457- 96 1.39 94 1.40 97 1.48 96 0.756 0.607 0.539- 187 1.09 95 1.39 90 1.39 97 0.693 0.762 0.448- 144 1.23 120 1.40 95 1.48 98 0.750 0.718 0.291- 145 1.22 120 1.42 94 1.49 99 0.640 0.868 0.308- 100 1.40 104 1.41 120 1.42 100 0.581 0.860 0.223- 188 1.09 99 1.40 101 1.40 101 0.522 0.939 0.192- 189 1.09 100 1.40 102 1.41 102 0.522 0.027 0.248- 141 1.37 103 1.40 101 1.41 103 0.584 0.037 0.330- 190 1.09 104 1.39 102 1.40 104 0.643 0.958 0.360- 191 1.09 103 1.39 99 1.41 105 0.414 0.128 0.144- 141 1.38 110 1.40 106 1.40 106 0.326 0.182 0.152- 192 1.09 107 1.39 105 1.40 107 0.279 0.213 0.066- 193 1.09 106 1.39 108 1.40 108 0.318 0.189 0.972- 197 1.09 109 1.40 107 1.40 109 0.406 0.135 0.966- 194 1.09 110 1.39 108 1.40 110 0.455 0.105 0.052- 195 1.09 109 1.39 105 1.40 111 0.895 0.511 0.813- 196 1.03 1 1.39 4 1.40 112 0.252 0.630 0.136- 11 1.42 10 1.42 9 1.43 113 0.459 0.160 0.656- 26 1.41 23 1.42 20 1.43 114 0.624 0.552 0.918- 32 1.42 31 1.43 33 1.43 115 0.994 0.966 0.326- 45 1.41 48 1.43 42 1.43 116 0.912 0.078 0.809- 53 1.40 55 1.43 54 1.49 117 0.499 0.418 0.363- 70 1.41 67 1.43 64 1.44 118 0.280 0.718 0.704- 75 1.42 76 1.43 77 1.43 119 0.894 0.374 0.545- 89 1.41 86 1.42 92 1.44 120 0.691 0.785 0.346- 97 1.40 98 1.42 99 1.42 121 0.281 0.824 0.499- 14 1.37 17 1.40 122 0.904 0.362 0.899- 1 1.23 123 0.930 0.667 0.748- 4 1.23 124 0.230 0.463 0.181- 9 1.23 125 0.247 0.779 0.045- 10 1.23 126 0.910 0.852 0.938- 39 1.39 36 1.40 127 0.576 0.078 0.756- 23 1.22 128 0.356 0.284 0.592- 26 1.22 129 0.725 0.426 0.986- 31 1.22 130 0.481 0.625 0.846- 32 1.23 131 0.812 0.206 0.194- 61 1.38 58 1.39 132 0.887 0.838 0.375- 45 1.23 133 0.112 0.094 0.340- 48 1.22 134 0.768 0.988 0.765- 53 1.23 135 0.167 0.276 0.819- 83 1.24 136 0.092 0.075 0.805- 80 1.40 54 1.43 137 0.350 0.329 0.380- 67 1.22 138 0.607 0.553 0.362- 70 1.22 139 0.151 0.601 0.679- 75 1.23 140 0.441 0.787 0.697- 76 1.22 141 0.460 0.107 0.234- 102 1.37 105 1.38 142 0.781 0.421 0.669- 89 1.23 143 0.969 0.364 0.387- 92 1.22 144 0.652 0.808 0.515- 97 1.23 145 0.760 0.719 0.202- 98 1.22 146 0.100 0.736 0.885- 5 1.09 147 0.077 0.391 0.035- 8 1.09 148 0.388 0.769 0.179- 12 1.09 149 0.400 0.863 0.337- 13 1.09 150 0.165 0.684 0.460- 15 1.09 151 0.154 0.589 0.301- 16 1.09 152 0.482 0.859 0.497- 18 1.09 153 0.558 0.007 0.572- 19 1.09 154 0.268 0.128 0.631- 21 1.09 155 0.192 0.976 0.556- 22 1.09 156 0.399 0.460 0.719- 27 1.09 157 0.664 0.245 0.880- 30 1.09 158 0.764 0.571 0.058- 34 1.09 159 0.893 0.700 0.063- 35 1.09 160 0.753 0.853 0.820- 37 1.09 161 0.624 0.723 0.812- 38 1.09 162 0.093 0.879 0.008- 40 1.09 163 0.134 0.931 0.180- 41 1.09 164 0.822 0.970 0.241- 43 1.09 165 0.781 0.911 0.073- 44 1.09 166 0.110 0.136 0.565- 49 1.09 167 0.811 0.907 0.572- 52 1.09 168 0.728 0.083 0.886- 56 1.09 169 0.680 0.140 0.053- 57 1.09 170 0.986 0.199 0.122- 59 1.09 171 0.036 0.138 0.957- 60 1.09 172 0.666 0.302 0.088- 62 1.09 173 0.524 0.389 0.165- 63 1.09 174 0.631 0.307 0.455- 65 1.09 175 0.772 0.215 0.377- 66 1.09 176 0.539 0.676 0.536- 71 1.09 177 0.234 0.457 0.532- 74 1.09 178 0.083 0.753 0.689- 78 1.09 179 0.997 0.901 0.738- 79 1.08 180 0.267 0.024 0.857- 81 1.09 181 0.353 0.867 0.819- 82 1.09 182 0.982 0.250 0.833- 84 1.10 183 0.854 0.254 0.699- 85 1.09 184 0.088 0.372 0.514- 87 1.09 185 0.216 0.327 0.637- 88 1.09 186 0.878 0.541 0.276- 93 1.09 187 0.723 0.625 0.610- 96 1.09 188 0.579 0.790 0.182- 100 1.09 189 0.473 0.931 0.128- 101 1.09 190 0.583 0.106 0.372- 103 1.09 191 0.690 0.965 0.425- 104 1.09 192 0.297 0.201 0.226- 106 1.09 193 0.210 0.256 0.071- 107 1.09 194 0.437 0.114 0.895- 109 1.09 195 0.525 0.064 0.046- 110 1.09 196 0.837 0.492 0.768- 111 1.03 197 0.279 0.214 0.906- 108 1.09 LATTYP: Found a simple tetragonal cell. ALAT = 13.4707392100 C/A-ratio = 1.0050000003 Lattice vectors: A1 = ( -13.4707392100, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 13.4707392100) A3 = ( 0.0000000000, 13.5380929100, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple 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 : 2456.6334 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 position of ions in fractional coordinates (direct lattice) 0.935426460 0.444795140 0.880960490 0.022036870 0.496575890 0.925340940 0.028542860 0.591183580 0.882433970 0.948328450 0.599819850 0.805937660 0.097069380 0.661163530 0.914935660 0.157325370 0.630232680 0.992739680 0.151845360 0.534906930 0.034217540 0.084451040 0.464255390 0.000978570 0.215108740 0.532448060 0.124475840 0.223812880 0.691737430 0.055218590 0.271685970 0.673033510 0.230871560 0.340969930 0.749103620 0.241371820 0.347233470 0.801948250 0.330284710 0.283817050 0.777092650 0.408136830 0.214897440 0.699871260 0.398212490 0.208834750 0.647897320 0.309917220 0.331490950 0.910864640 0.520869890 0.434536350 0.918442680 0.523156840 0.477730300 0.002320700 0.565666040 0.417599170 0.077117060 0.604737870 0.314204110 0.070052990 0.599137800 0.271551920 0.986757350 0.556918650 0.533121080 0.153082990 0.730598330 0.541851940 0.254727540 0.773099330 0.470511740 0.315118370 0.727933620 0.419636200 0.256014000 0.650693990 0.455252220 0.413861080 0.754217210 0.520143370 0.449693480 0.825895670 0.592962030 0.389860920 0.869206250 0.605661530 0.290092370 0.846109620 0.656305150 0.453229350 0.932602040 0.534420060 0.553069180 0.861918790 0.687520410 0.635695720 0.932002740 0.762112120 0.631264910 0.004184600 0.835648790 0.703459810 0.006317950 0.833323840 0.781765930 0.938857450 0.756356930 0.789559010 0.870066680 0.683557630 0.716431050 0.866186570 0.933937150 0.888808300 0.031519630 0.033375140 0.898642470 0.059351840 0.057020940 0.928143340 0.156172610 0.980513640 0.950305520 0.222417110 0.881464760 0.948422180 0.190530810 0.857782740 0.916651540 0.096085380 0.932201430 0.914439720 0.392747500 0.936152090 0.967462640 0.487786810 0.014336000 0.035820470 0.482939480 0.050096570 0.039765550 0.377137250 0.045452160 0.087109250 0.567119580 0.988501910 0.071776040 0.652470790 0.902156980 0.015011310 0.650673530 0.875011130 0.956927880 0.569834230 0.850639500 0.022802360 0.746822100 0.003510000 0.110848800 0.757432520 0.885209120 0.109437590 0.906994820 0.785034370 0.110389420 0.936549010 0.757991490 0.143339370 0.030832660 0.830145720 0.177816650 0.096703120 0.929972490 0.175442980 0.068831550 0.957610730 0.140618670 0.975568750 0.726628660 0.251280160 0.227429310 0.656273040 0.299112900 0.167857490 0.577054570 0.349685460 0.211799250 0.567448910 0.352800280 0.314738240 0.637535150 0.303747830 0.374061260 0.716296740 0.252893790 0.331048310 0.401591180 0.399244680 0.401313690 0.381199510 0.483938740 0.471708690 0.463583390 0.547298180 0.470987030 0.533557470 0.511040730 0.394574650 0.474534670 0.627435680 0.535406640 0.395167570 0.642854790 0.599234970 0.309495970 0.584580320 0.596334200 0.300118950 0.502699170 0.533400870 0.235112990 0.630962330 0.663842460 0.380515290 0.724459790 0.671656510 0.227372240 0.800995040 0.743619090 0.126127000 0.812432800 0.723466420 0.076437970 0.899223730 0.749562870 0.128666130 0.979394810 0.789663980 0.227396570 0.964801400 0.818404180 0.276219410 0.875951970 0.797374260 0.110743330 0.270685840 0.746540900 0.006848910 0.227747360 0.757740310 0.932943180 0.266816050 0.684360540 0.962543830 0.319792250 0.604314120 0.067145250 0.336461030 0.583786000 0.138067220 0.310945680 0.650132350 0.822348440 0.435887880 0.588615100 0.806982130 0.519445200 0.520653700 0.854909440 0.498235380 0.430677610 0.913401180 0.405890930 0.444636400 0.845707560 0.559531320 0.347925080 0.789406910 0.644653360 0.363890510 0.750590570 0.669320160 0.456816900 0.756338740 0.607261510 0.538592610 0.692991430 0.761977060 0.447551200 0.749844410 0.717647930 0.291225950 0.639647880 0.868236890 0.307784470 0.580671790 0.859886300 0.222766680 0.521643110 0.939345970 0.192277480 0.521867490 0.027413900 0.247821150 0.584202880 0.036775300 0.330375030 0.643165780 0.958099600 0.360015030 0.414425320 0.128402490 0.144293630 0.326175740 0.182404700 0.152097330 0.278570280 0.212933160 0.065570710 0.317623900 0.189304730 0.972349680 0.405563970 0.134969420 0.966376350 0.455426110 0.105013980 0.051990130 0.895383400 0.511091910 0.812960570 0.252251870 0.630319570 0.136282530 0.459248280 0.159535150 0.655722400 0.623753030 0.552495530 0.917665810 0.993923450 0.966204920 0.326245590 0.911808160 0.078195710 0.809400920 0.498858600 0.418067770 0.363492960 0.279716910 0.717623140 0.703840910 0.894298140 0.373909040 0.544583290 0.691179660 0.785234870 0.346394050 0.280895110 0.823681900 0.498724040 0.903856320 0.361523930 0.899213650 0.930229890 0.667135860 0.747768070 0.230064100 0.463255750 0.181150670 0.246684830 0.778826880 0.044915340 0.909766460 0.851875570 0.938355940 0.576435440 0.077755880 0.755840240 0.356082620 0.283958350 0.592120360 0.724528030 0.426394910 0.985842800 0.481414460 0.625021150 0.846397230 0.811824810 0.205604990 0.194177230 0.886928000 0.837737030 0.374858130 0.111566840 0.094479960 0.339787860 0.768334860 0.988341980 0.765453690 0.167303870 0.276142410 0.818582190 0.091566990 0.075127890 0.804754270 0.349691070 0.328786900 0.379966300 0.607390240 0.552513920 0.361787880 0.150540700 0.601268700 0.679498110 0.440902760 0.786730420 0.696960290 0.460335110 0.106959590 0.233621940 0.781218920 0.420577610 0.668682600 0.969249210 0.364177920 0.387004470 0.651719120 0.807844540 0.514726350 0.760326950 0.719033330 0.201564200 0.100198120 0.735980160 0.884711290 0.077361050 0.391016900 0.034632100 0.388166380 0.769238430 0.179012880 0.399735750 0.862967100 0.337351400 0.164562970 0.683717240 0.459501430 0.153899070 0.589151130 0.301317750 0.482300720 0.858624000 0.497452090 0.558189460 0.006542720 0.572069430 0.267888700 0.128127370 0.630739600 0.191575650 0.976131640 0.556387250 0.398608730 0.459749790 0.719272960 0.663502030 0.244950290 0.880256660 0.763802180 0.571151240 0.057726400 0.893239600 0.700128360 0.062958620 0.753049690 0.852623370 0.819690590 0.623907990 0.723104980 0.811996790 0.092547830 0.879436420 0.007624790 0.134382850 0.930625780 0.179849120 0.822258040 0.970069250 0.241233740 0.780609860 0.911442280 0.072558010 0.109553160 0.136289380 0.564820430 0.810952380 0.907335760 0.572150930 0.728127050 0.082784630 0.886285790 0.680237480 0.140436120 0.052855400 0.986289760 0.199109020 0.121996670 0.036113280 0.137858710 0.956585530 0.665992690 0.301958100 0.087833480 0.523818380 0.389416170 0.165449260 0.630889070 0.307303990 0.454807200 0.771884250 0.215431780 0.376513710 0.539407070 0.675759580 0.536016010 0.233698930 0.456811990 0.532070360 0.083457010 0.752968770 0.689494000 0.997065350 0.900882520 0.737673220 0.266624260 0.024349220 0.856680240 0.353409830 0.867175770 0.819042520 0.982073180 0.249930000 0.832661710 0.854476090 0.254399060 0.699423210 0.087517010 0.371953690 0.513942920 0.216214720 0.326991120 0.636903460 0.878043410 0.541056160 0.276070660 0.722834710 0.625468730 0.609963470 0.579165000 0.790215960 0.181687480 0.472976030 0.930832920 0.128280920 0.583092930 0.106244420 0.371513230 0.689997870 0.965137500 0.425440940 0.297294360 0.200712320 0.225500240 0.210241730 0.256036790 0.071272400 0.436647100 0.114410140 0.894527590 0.524948360 0.064130360 0.046266290 0.837135350 0.492384710 0.767742270 0.279173730 0.213553560 0.905582140 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 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Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.074234976 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 1.000000000 Length of vectors 0.074234976 0.073865648 0.074234976 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 197 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 343000 max r-space proj IRMAX = 2669 max aug-charges IRDMAX= 2011 dimension x,y,z NGX = 70 NGY = 70 NGZ = 70 dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140 support grid NGXF= 140 NGYF= 140 NGZF= 140 ions per type = 110 10 25 52 NGX,Y,Z is equivalent to a cutoff of 8.64, 8.60, 8.64 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.28, 17.19, 17.28 a.u. SYSTEM = MT amorphous(poly(oxydiphenylene_pyrome POSCAR = MT amorphous(poly(oxydiphenylene_pyrome Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 21.97 22.08 21.97*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 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= -0.415E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 14.00 16.00 1.00 Ionic Valenz ZVAL = 4.00 5.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.75 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 692.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.47 84.15 Fermi-wavevector in a.u.,A,eV,Ry = 1.073157 2.027973 15.669377 1.151667 Thomas-Fermi vector in A = 2.208949 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 102 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.93542646 0.44479514 0.88096049 0.02203687 0.49657589 0.92534094 0.02854286 0.59118358 0.88243397 0.94832845 0.59981985 0.80593766 0.09706938 0.66116353 0.91493566 0.15732537 0.63023268 0.99273968 0.15184536 0.53490693 0.03421754 0.08445104 0.46425539 0.00097857 0.21510874 0.53244806 0.12447584 0.22381288 0.69173743 0.05521859 0.27168597 0.67303351 0.23087156 0.34096993 0.74910362 0.24137182 0.34723347 0.80194825 0.33028471 0.28381705 0.77709265 0.40813683 0.21489744 0.69987126 0.39821249 0.20883475 0.64789732 0.30991722 0.33149095 0.91086464 0.52086989 0.43453635 0.91844268 0.52315684 0.47773030 0.00232070 0.56566604 0.41759917 0.07711706 0.60473787 0.31420411 0.07005299 0.59913780 0.27155192 0.98675735 0.55691865 0.53312108 0.15308299 0.73059833 0.54185194 0.25472754 0.77309933 0.47051174 0.31511837 0.72793362 0.41963620 0.25601400 0.65069399 0.45525222 0.41386108 0.75421721 0.52014337 0.44969348 0.82589567 0.59296203 0.38986092 0.86920625 0.60566153 0.29009237 0.84610962 0.65630515 0.45322935 0.93260204 0.53442006 0.55306918 0.86191879 0.68752041 0.63569572 0.93200274 0.76211212 0.63126491 0.00418460 0.83564879 0.70345981 0.00631795 0.83332384 0.78176593 0.93885745 0.75635693 0.78955901 0.87006668 0.68355763 0.71643105 0.86618657 0.93393715 0.88880830 0.03151963 0.03337514 0.89864247 0.05935184 0.05702094 0.92814334 0.15617261 0.98051364 0.95030552 0.22241711 0.88146476 0.94842218 0.19053081 0.85778274 0.91665154 0.09608538 0.93220143 0.91443972 0.39274750 0.93615209 0.96746264 0.48778681 0.01433600 0.03582047 0.48293948 0.05009657 0.03976555 0.37713725 0.04545216 0.08710925 0.56711958 0.98850191 0.07177604 0.65247079 0.90215698 0.01501131 0.65067353 0.87501113 0.95692788 0.56983423 0.85063950 0.02280236 0.74682210 0.00351000 0.11084880 0.75743252 0.88520912 0.10943759 0.90699482 0.78503437 0.11038942 0.93654901 0.75799149 0.14333937 0.03083266 0.83014572 0.17781665 0.09670312 0.92997249 0.17544298 0.06883155 0.95761073 0.14061867 0.97556875 0.72662866 0.25128016 0.22742931 0.65627304 0.29911290 0.16785749 0.57705457 0.34968546 0.21179925 0.56744891 0.35280028 0.31473824 0.63753515 0.30374783 0.37406126 0.71629674 0.25289379 0.33104831 0.40159118 0.39924468 0.40131369 0.38119951 0.48393874 0.47170869 0.46358339 0.54729818 0.47098703 0.53355747 0.51104073 0.39457465 0.47453467 0.62743568 0.53540664 0.39516757 0.64285479 0.59923497 0.30949597 0.58458032 0.59633420 0.30011895 0.50269917 0.53340087 0.23511299 0.63096233 0.66384246 0.38051529 0.72445979 0.67165651 0.22737224 0.80099504 0.74361909 0.12612700 0.81243280 0.72346642 0.07643797 0.89922373 0.74956287 0.12866613 0.97939481 0.78966398 0.22739657 0.96480140 0.81840418 0.27621941 0.87595197 0.79737426 0.11074333 0.27068584 0.74654090 0.00684891 0.22774736 0.75774031 0.93294318 0.26681605 0.68436054 0.96254383 0.31979225 0.60431412 0.06714525 0.33646103 0.58378600 0.13806722 0.31094568 0.65013235 0.82234844 0.43588788 0.58861510 0.80698213 0.51944520 0.52065370 0.85490944 0.49823538 0.43067761 0.91340118 0.40589093 0.44463640 0.84570756 0.55953132 0.34792508 0.78940691 0.64465336 0.36389051 0.75059057 0.66932016 0.45681690 0.75633874 0.60726151 0.53859261 0.69299143 0.76197706 0.44755120 0.74984441 0.71764793 0.29122595 0.63964788 0.86823689 0.30778447 0.58067179 0.85988630 0.22276668 0.52164311 0.93934597 0.19227748 0.52186749 0.02741390 0.24782115 0.58420288 0.03677530 0.33037503 0.64316578 0.95809960 0.36001503 0.41442532 0.12840249 0.14429363 0.32617574 0.18240470 0.15209733 0.27857028 0.21293316 0.06557071 0.31762390 0.18930473 0.97234968 0.40556397 0.13496942 0.96637635 0.45542611 0.10501398 0.05199013 0.89538340 0.51109191 0.81296057 0.25225187 0.63031957 0.13628253 0.45924828 0.15953515 0.65572240 0.62375303 0.55249553 0.91766581 0.99392345 0.96620492 0.32624559 0.91180816 0.07819571 0.80940092 0.49885860 0.41806777 0.36349296 0.27971691 0.71762314 0.70384091 0.89429814 0.37390904 0.54458329 0.69117966 0.78523487 0.34639405 0.28089511 0.82368190 0.49872404 0.90385632 0.36152393 0.89921365 0.93022989 0.66713586 0.74776807 0.23006410 0.46325575 0.18115067 0.24668483 0.77882688 0.04491534 0.90976646 0.85187557 0.93835594 0.57643544 0.07775588 0.75584024 0.35608262 0.28395835 0.59212036 0.72452803 0.42639491 0.98584280 0.48141446 0.62502115 0.84639723 0.81182481 0.20560499 0.19417723 0.88692800 0.83773703 0.37485813 0.11156684 0.09447996 0.33978786 0.76833486 0.98834198 0.76545369 0.16730387 0.27614241 0.81858219 0.09156699 0.07512789 0.80475427 0.34969107 0.32878690 0.37996630 0.60739024 0.55251392 0.36178788 0.15054070 0.60126870 0.67949811 0.44090276 0.78673042 0.69696029 0.46033511 0.10695959 0.23362194 0.78121892 0.42057761 0.66868260 0.96924921 0.36417792 0.38700447 0.65171912 0.80784454 0.51472635 0.76032695 0.71903333 0.20156420 0.10019812 0.73598016 0.88471129 0.07736105 0.39101690 0.03463210 0.38816638 0.76923843 0.17901288 0.39973575 0.86296710 0.33735140 0.16456297 0.68371724 0.45950143 0.15389907 0.58915113 0.30131775 0.48230072 0.85862400 0.49745209 0.55818946 0.00654272 0.57206943 0.26788870 0.12812737 0.63073960 0.19157565 0.97613164 0.55638725 0.39860873 0.45974979 0.71927296 0.66350203 0.24495029 0.88025666 0.76380218 0.57115124 0.05772640 0.89323960 0.70012836 0.06295862 0.75304969 0.85262337 0.81969059 0.62390799 0.72310498 0.81199679 0.09254783 0.87943642 0.00762479 0.13438285 0.93062578 0.17984912 0.82225804 0.97006925 0.24123374 0.78060986 0.91144228 0.07255801 0.10955316 0.13628938 0.56482043 0.81095238 0.90733576 0.57215093 0.72812705 0.08278463 0.88628579 0.68023748 0.14043612 0.05285540 0.98628976 0.19910902 0.12199667 0.03611328 0.13785871 0.95658553 0.66599269 0.30195810 0.08783348 0.52381838 0.38941617 0.16544926 0.63088907 0.30730399 0.45480720 0.77188425 0.21543178 0.37651371 0.53940707 0.67575958 0.53601601 0.23369893 0.45681199 0.53207036 0.08345701 0.75296877 0.68949400 0.99706535 0.90088252 0.73767322 0.26662426 0.02434922 0.85668024 0.35340983 0.86717577 0.81904252 0.98207318 0.24993000 0.83266171 0.85447609 0.25439906 0.69942321 0.08751701 0.37195369 0.51394292 0.21621472 0.32699112 0.63690346 0.87804341 0.54105616 0.27607066 0.72283471 0.62546873 0.60996347 0.57916500 0.79021596 0.18168748 0.47297603 0.93083292 0.12828092 0.58309293 0.10624442 0.37151323 0.68999787 0.96513750 0.42544094 0.29729436 0.20071232 0.22550024 0.21024173 0.25603679 0.07127240 0.43664710 0.11441014 0.89452759 0.52494836 0.06413036 0.04626629 0.83713535 0.49238471 0.76774227 0.27917373 0.21355356 0.90558214 position of ions in cartesian coordinates (Angst): 12.60088589 6.02167793 11.86718902 0.29685293 6.72269054 12.46502648 0.38449342 8.00349823 11.88703788 12.77468524 8.12041686 10.85657604 1.30759630 8.95089330 12.32485967 2.11928903 8.53214858 13.37293733 2.04546924 7.24161972 0.46093556 1.13761794 6.28513260 0.01318206 2.89767374 7.20833131 1.67678158 3.01492494 9.36480560 0.74383523 3.65981085 9.11159019 3.11001058 4.59311701 10.14143441 3.25145684 4.67749152 10.85684992 4.44917919 3.82322546 10.52035250 5.49790480 2.89482737 9.47492214 5.36421660 2.81315846 8.77129411 4.17481405 4.46542814 12.33137012 7.01650245 5.85352585 12.43396233 7.04730936 6.43538028 0.03141785 7.61993970 5.62536951 1.04401792 8.14626614 4.23256162 0.94838389 8.07082905 3.65800510 13.35881268 7.50210590 7.18153504 2.07245174 9.84169957 7.29914617 3.44852510 10.41421946 6.33814094 4.26610177 9.80580396 5.65280981 3.46594132 8.76532904 6.13258393 5.60288975 10.15986334 7.00671569 6.08799211 11.12542519 7.98763687 5.27797336 11.70885071 8.15870852 3.92729746 11.39772203 8.84091552 6.13586105 12.56283887 7.19903326 7.48750194 11.61068324 9.26140814 8.60610772 12.55476585 10.26621362 8.54612300 0.05636966 11.25680692 9.52350427 0.08510746 11.22548813 10.58361979 12.64710386 10.18868695 10.68912324 11.72044134 9.20802657 9.69911012 11.66817339 12.58082379 12.03276934 0.42459272 0.44958781 12.16590525 0.79951316 0.76811421 12.56529077 2.10376050 13.20824354 12.86532442 2.99612288 11.87398190 12.83982759 2.56659085 11.55496759 12.40971371 1.29434110 12.55744235 12.37976989 5.29059915 12.61066067 13.09759911 6.57084891 0.19311652 0.48494085 6.50555179 0.67483783 0.53834971 5.08031754 0.61227419 1.17929312 7.63951996 13.31585144 0.97171070 8.78926385 12.15272140 0.20322451 8.76505343 11.78704674 12.95497855 7.67608831 11.45874287 0.30870047 10.06024575 0.04728229 1.50068135 10.20317595 11.92442120 1.48157626 12.21789069 10.57499327 1.49446222 12.61600747 10.21070569 1.94054171 0.41533872 11.18267650 2.40729833 1.30266251 12.52741689 2.37516336 0.92721186 12.89972441 1.90370862 13.14163221 9.78822518 3.40185415 3.06364092 8.84048297 4.04941823 2.26116447 7.77335162 4.73407425 2.85309246 7.64395628 4.77624297 4.23975675 8.58806974 4.11216634 5.03888168 9.64904658 3.42369963 4.45946545 5.40973005 5.40501157 5.40599206 5.13503919 6.55160762 6.35426475 6.24481095 7.40937361 6.34454345 7.18741353 6.91851688 5.31521221 6.39233279 8.49428253 7.21232322 5.32319928 8.70302787 8.07213801 4.16913950 7.91410269 8.03306249 4.04282411 6.80558807 7.18530401 3.16714577 8.54202665 8.94244866 5.12582224 9.80780395 9.04770968 3.06287215 10.84394527 10.01709883 1.69902392 10.99879073 9.74562747 1.02967596 12.17377440 10.09716594 1.73322788 13.25913793 10.63735754 3.06319989 13.06157099 11.02450928 3.72087964 11.85871915 10.74122071 1.49179452 3.66457005 10.05645777 0.09225988 3.08326492 10.20732210 12.56743428 3.61218047 9.21884236 12.96617691 4.32937719 8.14055791 0.90449615 4.55504068 7.86402896 1.85986751 4.20961151 8.75776334 11.07764137 5.90109062 7.92908051 10.87064582 7.03229738 7.01359021 11.51626211 6.74515687 5.80154577 12.30418909 5.49498912 5.98958099 11.39230599 7.57498700 4.68680802 10.63389462 8.72737708 4.90187416 10.11100982 9.06131851 6.15366133 10.18844192 8.22116274 7.25524059 9.33510683 10.31571623 6.02884550 10.10095850 9.71558435 3.92302882 8.61652978 11.75427168 4.14608433 7.82207825 11.64122062 3.00083185 7.02691830 12.71695302 2.59011979 7.02994086 0.37113193 3.33833408 7.86964464 0.49786743 4.45039587 8.66391849 12.97084140 4.84966858 5.58261541 1.73832484 1.94374186 4.39382833 2.46941178 2.04886347 3.75254759 2.88270890 0.88328593 4.27862872 2.56282502 13.09826896 5.46324647 1.82722855 13.01780379 6.13492636 1.42168902 0.70034548 12.06147627 6.91920976 10.95117983 3.39801916 8.53332490 1.83582642 6.18641381 2.15980168 8.83306544 8.40241440 7.47973582 12.36163681 13.38888359 13.08057198 4.39476926 12.28272993 1.05862079 10.90322871 6.71999410 5.65984031 4.89651887 3.76799355 9.71524874 9.48125734 12.04685702 5.06201532 7.33593948 9.31070095 10.63058263 4.66618391 3.78386477 11.15108209 6.71818148 12.17561277 4.89434455 12.11307257 12.53088425 9.03174726 10.07298866 3.09913349 6.27159938 2.44023343 3.32302701 10.54383066 0.60504283 12.25522672 11.53277061 12.64034815 7.76501148 1.05266633 10.18172676 4.79669611 3.84425452 7.97629895 9.75992814 5.77257391 13.28003126 6.48500864 8.46159440 11.40159635 10.93588030 2.78349946 2.61571083 11.94757579 11.34136175 5.04961611 1.50288781 1.27907848 4.57719365 10.35003853 13.38026555 10.31122704 2.25370680 3.73844160 11.02690720 1.23347504 1.01708835 10.84063490 4.71059721 4.45114760 5.11842694 8.18199552 7.47998478 4.87355018 2.02789451 8.14003152 9.15334183 5.93928610 10.65082952 9.38857031 6.20105422 1.44802887 3.14706023 10.52359634 5.69381876 9.00764892 13.05650334 4.93027452 5.21323629 8.77913830 10.93667444 6.93374443 10.24216606 9.73434003 2.71521877 1.34974274 9.96376779 11.91771506 1.04211053 5.29362312 0.46651999 5.22888808 10.41402134 2.41143582 5.38473604 11.68292878 4.54437273 2.21678485 9.25622752 6.18982393 2.07313424 7.97598274 4.05897283 6.49694722 11.62413149 6.70104737 7.51922465 0.08857595 7.70619810 3.60865882 1.73460024 8.49652866 2.58066562 13.21496083 7.49494754 5.36955425 6.22413537 9.68913846 8.93786281 3.31615978 11.85770790 10.28897997 7.73229855 0.77761728 12.03259770 9.47840279 0.84809915 10.14413599 11.54289440 11.04183817 8.40450182 9.78946240 10.93819700 1.24668768 11.90589196 0.10271156 1.81023633 12.59889827 2.42270059 11.07642362 13.13288764 3.24959680 10.51539185 12.33919027 0.97741003 1.47576205 1.84509829 7.60854871 10.92412802 12.28359582 7.70729597 9.80840960 1.12074601 11.93892474 9.16330169 1.90123724 0.71200131 13.28605214 2.69555641 1.64338533 0.48647258 1.86634402 12.88591421 8.97141384 4.08793681 1.18318190 7.05622079 5.27195229 2.22872383 8.49854213 4.16030997 6.12658918 10.39785143 2.91653545 5.07191800 7.26621197 9.14849598 7.22053188 3.14809734 6.18436316 7.16738106 1.12422762 10.19376117 9.28799386 13.43120731 12.19623126 9.93700357 3.59162587 0.32964200 11.54011610 4.76069165 11.73990614 11.03310819 13.22925169 3.38357556 11.21656875 11.51042457 3.44407811 9.42174766 1.17891882 5.03554361 6.92319104 2.91257211 4.42683616 8.57956041 11.82789379 7.32486856 3.71887586 9.73711787 8.46765378 8.21665883 7.80178067 10.69801709 2.44746466 6.37133675 12.60170255 1.72803882 7.85469280 1.43834683 5.00455783 9.29478136 13.06612115 5.73100395 4.00477479 2.71726204 3.03765492 2.83211152 3.46624985 0.96009191 5.88195921 1.54889511 12.04994788 7.07144246 0.86820277 0.62324113 11.27683198 6.66594995 10.34205590 3.76067651 2.89110794 12.19886084 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44509 maximum and minimum number of plane-waves per node : 44509 44509 maximum number of plane-waves: 44509 maximum index in each direction: IXMAX= 21 IYMAX= 22 IZMAX= 21 IXMIN= -21 IYMIN= -22 IZMIN= -21 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 90 to avoid them WARNING: aliasing errors must be expected set NGY to 90 to avoid them WARNING: aliasing errors must be expected set NGZ to 90 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 226975. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25578. kBytes fftplans : 24743. kBytes grid : 63739. kBytes one-center: 605. kBytes wavefun : 82310. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 43 NGY = 45 NGZ = 43 (NGX =140 NGY =140 NGZ =140) gives a total of 83205 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 692.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2553 Maximum index for augmentation-charges 454 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.131 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3934731E+04 (-0.2891747E+05) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -20329.79315826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.80456609 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = -0.05366577 eigenvalues EBANDS = -2527.39600387 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3934.73068364 eV energy without entropy = 3934.78434941 energy(sigma->0) = 3934.74857223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4990056E+04 (-0.4807880E+04) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -20329.79315826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.80456609 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.03612340 eigenvalues EBANDS = -7517.54159555 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1055.32511887 eV energy without entropy = -1055.36124227 energy(sigma->0) = -1055.33716000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.4704485E+03 (-0.4655261E+03) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -20329.79315826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.80456609 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06349380 eigenvalues EBANDS = -7988.01742418 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1525.77357711 eV energy without entropy = -1525.83707091 energy(sigma->0) = -1525.79474171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.1192454E+02 (-0.1187211E+02) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -20329.79315826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.80456609 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06450634 eigenvalues EBANDS = -7999.94297308 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1537.69811346 eV energy without entropy = -1537.76261981 energy(sigma->0) = -1537.71961558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.3855375E+00 (-0.3848919E+00) number of electron 692.0000057 magnetization augmentation part 32.9806680 magnetization Broyden mixing: rms(total) = 0.62456E+01 rms(broyden)= 0.62393E+01 rms(prec ) = 0.72176E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -20329.79315826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.80456609 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06453328 eigenvalues EBANDS = -8000.32853754 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1538.08365099 eV energy without entropy = -1538.14818427 energy(sigma->0) = -1538.10516208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.8981995E+02 (-0.1730879E+02) number of electron 692.0000062 magnetization augmentation part 29.7724870 magnetization Broyden mixing: rms(total) = 0.34010E+01 rms(broyden)= 0.33995E+01 rms(prec ) = 0.37704E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 1.3777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -21273.96058592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2513.69384965 PAW double counting = 36146.76680314 -36281.06843924 entropy T*S EENTRO = 0.05599579 eigenvalues EBANDS = -7008.89316208 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1448.26370191 eV energy without entropy = -1448.31969770 energy(sigma->0) = -1448.28236718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1777956E+02 (-0.4771852E+01) number of electron 692.0000058 magnetization augmentation part 29.9085743 magnetization Broyden mixing: rms(total) = 0.15938E+01 rms(broyden)= 0.15935E+01 rms(prec ) = 0.17130E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5381 0.9687 2.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -21800.38693467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2543.65280178 PAW double counting = 50259.11899559 -50396.82923447 entropy T*S EENTRO = 0.05342982 eigenvalues EBANDS = -6491.23503462 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1430.48413982 eV energy without entropy = -1430.53756964 energy(sigma->0) = -1430.50194976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1844186E+01 (-0.1066176E+01) number of electron 692.0000055 magnetization augmentation part 29.5497649 magnetization Broyden mixing: rms(total) = 0.58084E+00 rms(broyden)= 0.58057E+00 rms(prec ) = 0.62680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5553 2.3670 0.9557 1.3432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -22079.53111393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2561.68736448 PAW double counting = 61151.36571407 -61291.35683292 entropy T*S EENTRO = 0.05133430 eigenvalues EBANDS = -6225.99825647 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.63995373 eV energy without entropy = -1428.69128803 energy(sigma->0) = -1428.65706517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.5203226E-01 (-0.1300899E+00) number of electron 692.0000056 magnetization augmentation part 29.3410458 magnetization Broyden mixing: rms(total) = 0.19837E+00 rms(broyden)= 0.19810E+00 rms(prec ) = 0.23349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4774 2.3645 1.6925 0.9263 0.9263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -22122.84510260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.09531569 PAW double counting = 64876.17233053 -65015.55480926 entropy T*S EENTRO = 0.05589324 eigenvalues EBANDS = -6186.65338582 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.58792147 eV energy without entropy = -1428.64381471 energy(sigma->0) = -1428.60655255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.2748016E-02 (-0.3418180E-01) number of electron 692.0000056 magnetization augmentation part 29.4352623 magnetization Broyden mixing: rms(total) = 0.70190E-01 rms(broyden)= 0.70067E-01 rms(prec ) = 0.97484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3864 2.3109 1.7520 0.9252 0.9719 0.9719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -22118.74653880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.69841189 PAW double counting = 65419.80716784 -65558.56806101 entropy T*S EENTRO = 0.05174766 eigenvalues EBANDS = -6190.96973776 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.58517345 eV energy without entropy = -1428.63692111 energy(sigma->0) = -1428.60242267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.6652929E-02 (-0.7981074E-02) number of electron 692.0000056 magnetization augmentation part 29.4578401 magnetization Broyden mixing: rms(total) = 0.39850E-01 rms(broyden)= 0.39776E-01 rms(prec ) = 0.62865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3199 2.2666 1.8353 1.1967 0.9059 0.9059 0.8091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -22122.44154043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.75673525 PAW double counting = 65420.50294315 -65559.18534410 entropy T*S EENTRO = 0.05343059 eigenvalues EBANDS = -6187.41988758 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.59182638 eV energy without entropy = -1428.64525697 energy(sigma->0) = -1428.60963658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.9200110E-03 (-0.1103193E-02) number of electron 692.0000056 magnetization augmentation part 29.4472538 magnetization Broyden mixing: rms(total) = 0.23162E-01 rms(broyden)= 0.23141E-01 rms(prec ) = 0.40197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.2866 2.2866 1.2466 1.2466 0.9559 0.9559 0.6582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -22128.39883919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.00036456 PAW double counting = 65400.92363646 -65539.59406692 entropy T*S EENTRO = 0.05173896 eigenvalues EBANDS = -6181.71741700 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.59274639 eV energy without entropy = -1428.64448536 energy(sigma->0) = -1428.60999271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) : 0.9003465E-03 (-0.6338848E-03) number of electron 692.0000056 magnetization augmentation part 29.4440442 magnetization Broyden mixing: rms(total) = 0.11180E-01 rms(broyden)= 0.11168E-01 rms(prec ) = 0.20647E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 2.5295 2.5295 1.5307 0.9735 0.9735 1.0793 1.0793 0.6406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -22135.49065098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.25702944 PAW double counting = 65390.91499499 -65529.53579061 entropy T*S EENTRO = 0.05172216 eigenvalues EBANDS = -6174.93098780 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.59184605 eV energy without entropy = -1428.64356821 energy(sigma->0) = -1428.60908677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1640061E-02 (-0.3243977E-03) number of electron 692.0000056 magnetization augmentation part 29.4429501 magnetization Broyden mixing: rms(total) = 0.67548E-02 rms(broyden)= 0.67464E-02 rms(prec ) = 0.10743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4483 2.9418 2.5504 1.6097 1.1805 1.1805 0.9820 0.9820 0.9676 0.6402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -22139.60051066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.40153878 PAW double counting = 65361.98372448 -65500.59945014 entropy T*S EENTRO = 0.05112462 eigenvalues EBANDS = -6170.96846981 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.59020599 eV energy without entropy = -1428.64133060 energy(sigma->0) = -1428.60724752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.5328671E-03 (-0.1390665E-03) number of electron 692.0000056 magnetization augmentation part 29.4431867 magnetization Broyden mixing: rms(total) = 0.41789E-02 rms(broyden)= 0.41724E-02 rms(prec ) = 0.64004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4628 3.4079 2.4296 1.7730 1.3592 1.0206 1.0206 1.0516 0.9617 0.9617 0.6425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -22140.63664748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.42730796 PAW double counting = 65339.09251305 -65477.70968618 entropy T*S EENTRO = 0.05070073 eigenvalues EBANDS = -6169.95569793 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.58967312 eV energy without entropy = -1428.64037384 energy(sigma->0) = -1428.60657336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1802996E-03 (-0.2277760E-04) number of electron 692.0000056 magnetization augmentation part 29.4422291 magnetization Broyden mixing: rms(total) = 0.24856E-02 rms(broyden)= 0.24833E-02 rms(prec ) = 0.40966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4893 3.7377 2.3575 2.1146 1.4418 1.0843 1.0843 1.0082 1.0082 0.9512 0.9512 0.6432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -22141.19424824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.44438258 PAW double counting = 65337.46057854 -65476.07907804 entropy T*S EENTRO = 0.05048387 eigenvalues EBANDS = -6169.41344827 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.58949282 eV energy without entropy = -1428.63997669 energy(sigma->0) = -1428.60632077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.8111142E-04 (-0.3655005E-05) number of electron 692.0000056 magnetization augmentation part 29.4421642 magnetization Broyden mixing: rms(total) = 0.12950E-02 rms(broyden)= 0.12935E-02 rms(prec ) = 0.25525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5495 4.0866 2.4971 2.4971 1.5098 1.5098 0.9725 0.9725 0.6438 0.9432 0.9432 1.0092 1.0092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -22141.23562973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.43787145 PAW double counting = 65335.99181102 -65474.61098517 entropy T*S EENTRO = 0.05011015 eigenvalues EBANDS = -6169.36442618 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.58941171 eV energy without entropy = -1428.63952185 energy(sigma->0) = -1428.60611509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) : 0.4092437E-04 (-0.2558444E-05) number of electron 692.0000056 magnetization augmentation part 29.4422430 magnetization Broyden mixing: rms(total) = 0.78631E-03 rms(broyden)= 0.78484E-03 rms(prec ) = 0.16880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5930 4.5600 2.8148 2.4353 1.7664 1.4280 1.1319 1.1319 0.9645 0.9645 0.6441 0.9543 0.9543 0.9594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -22141.15855788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.42749209 PAW double counting = 65336.63890412 -65475.25776837 entropy T*S EENTRO = 0.04972980 eigenvalues EBANDS = -6169.43100728 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.58937078 eV energy without entropy = -1428.63910058 energy(sigma->0) = -1428.60594738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) : 0.1957858E-04 (-0.4190205E-05) number of electron 692.0000056 magnetization augmentation part 29.4425021 magnetization Broyden mixing: rms(total) = 0.62185E-03 rms(broyden)= 0.62024E-03 rms(prec ) = 0.12498E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5726 4.6952 2.9649 2.4575 1.8012 1.3950 1.1884 1.1884 0.9696 0.9696 0.6440 0.9543 0.9543 0.9169 0.9169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -22141.03774853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.41901161 PAW double counting = 65337.48978224 -65476.10801363 entropy T*S EENTRO = 0.04934184 eigenvalues EBANDS = -6169.54356148 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.58935120 eV energy without entropy = -1428.63869305 energy(sigma->0) = -1428.60579848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.8888346E-05 (-0.2520227E-05) number of electron 692.0000056 magnetization augmentation part 29.4425021 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599586 -Hartree energ DENC = -22141.04656870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.41980904 PAW double counting = 65339.22568336 -65477.84430215 entropy T*S EENTRO = 0.04909002 eigenvalues EBANDS = -6169.53489062 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.58934232 eV energy without entropy = -1428.63843233 energy(sigma->0) = -1428.60570565 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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-------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3819.93151 77.27517 -2982.49511 -197.38124 2254.56027 1095.85324 Hartree 5988.97139 9638.11702 6513.88778 -319.30923 1152.67017 196.95696 E(xc) -2770.68177 -2772.36988 -2770.33008 0.99235 5.78710 4.84388 Local -10801.65266-18440.17160-12221.03757 543.16660 -3336.71238 -1214.88804 n-local -1257.52483 -1254.88044 -1255.55614 -8.04876 0.10195 -5.07819 augment 137.20949 139.37180 140.94065 -0.36720 2.27963 0.27396 Kinetic 11602.38912 11682.88159 11655.76142 -17.67608 -81.44704 -74.61804 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -25.4063825 -33.9619658 -23.0146670 1.3764397 -2.7603082 3.3437671 in kB -16.5696398 -22.1494556 -15.0098009 0.8976921 -1.8002292 2.1807519 external PRESSURE = -17.9096321 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are 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8.93786 3.31616 11.85771 -0.036764 0.056228 -0.005518 10.28898 7.73230 0.77762 0.012506 0.083475 -0.064298 12.03260 9.47840 0.84810 -0.000290 0.006839 -0.004384 10.14414 11.54289 11.04184 -0.006108 -0.090200 0.055288 8.40450 9.78946 10.93820 -0.001422 -0.010394 -0.004765 1.24669 11.90589 0.10271 -0.000292 -0.000283 0.010650 1.81024 12.59890 2.42270 0.005039 -0.001309 -0.000277 11.07642 13.13289 3.24960 0.011080 -0.004699 -0.012558 10.51539 12.33919 0.97741 0.003382 0.001178 -0.001276 1.47576 1.84510 7.60855 -0.045480 -0.037417 -0.009439 10.92413 12.28360 7.70730 0.059430 0.050523 0.008210 9.80841 1.12075 11.93892 0.002931 0.002501 0.010957 9.16330 1.90124 0.71200 -0.012296 0.000089 -0.001144 13.28605 2.69556 1.64339 -0.000211 -0.004098 -0.005568 0.48647 1.86634 12.88591 0.014433 -0.003083 -0.001527 8.97141 4.08794 1.18318 0.000272 -0.004796 -0.005756 7.05622 5.27195 2.22872 0.035541 -0.026965 0.018518 8.49854 4.16031 6.12659 -0.002771 -0.000064 -0.000427 10.39785 2.91654 5.07192 -0.029537 0.024304 -0.017691 7.26621 9.14850 7.22053 -0.043558 -0.046484 -0.015301 3.14810 6.18436 7.16738 0.033050 0.045829 0.017310 1.12423 10.19376 9.28799 0.025974 0.085602 0.042334 13.43121 12.19623 9.93700 -0.015689 0.003616 -0.010177 3.59163 0.32964 11.54012 -0.018066 -0.083955 -0.043978 4.76069 11.73991 11.03311 0.002243 0.002539 0.002006 13.22925 3.38358 11.21657 0.003776 -0.020391 -0.006676 11.51042 3.44408 9.42175 0.003257 0.005481 -0.001875 1.17892 5.03554 6.92319 -0.014160 -0.020963 0.031521 2.91257 4.42684 8.57956 -0.009690 -0.008371 0.002243 11.82789 7.32487 3.71888 -0.010571 0.008749 -0.006332 9.73712 8.46765 8.21666 0.005685 -0.011146 0.007490 7.80178 10.69802 2.44746 -0.018169 0.128016 0.053384 6.37134 12.60170 1.72804 0.003882 0.005908 0.002695 7.85469 1.43835 5.00456 0.019245 -0.110084 -0.051142 9.29478 13.06612 5.73100 0.003422 -0.010304 0.006777 4.00477 2.71726 3.03765 0.011382 -0.002150 0.000724 2.83211 3.46625 0.96009 0.044158 -0.017878 0.001143 5.88196 1.54890 12.04995 -0.012098 0.007829 0.009404 7.07144 0.86820 0.62324 -0.041905 0.023536 0.003374 11.27683 6.66595 10.34206 0.001561 0.006482 -0.004569 3.76068 2.89111 12.19886 0.004138 -0.012107 0.002204 ----------------------------------------------------------------------------------- total drift: -0.027932 -0.057995 0.036662 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5893423157 eV energy without entropy= -1428.6384323327 energy(sigma->0) = -1428.60570565 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.2166303E+00 (-0.2418561E+01) number of electron 692.0000079 magnetization augmentation part 29.5517382 magnetization free energy = -0.142837272089E+04 energy without entropy= -0.142842300991E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.6526836E-01 (-0.9135300E-01) number of electron 692.0000079 magnetization augmentation part 29.5604794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9747 0.9747 free energy = -0.142843798925E+04 energy without entropy= -0.142848841916E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1136316E-01 (-0.2775508E-02) number of electron 692.0000079 magnetization augmentation part 29.5640978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4319 1.0975 1.7664 free energy = -0.142842662609E+04 energy without entropy= -0.142847795095E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.2828823E-02 (-0.1522252E-02) number of electron 692.0000079 magnetization augmentation part 29.5677374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4483 2.2628 1.0411 1.0411 free energy = -0.142842379727E+04 energy without entropy= -0.142847587091E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.8111712E-04 (-0.3293763E-03) number of electron 692.0000079 magnetization augmentation part 29.5606799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3655 2.3828 1.1515 1.1515 0.7763 free energy = -0.142842387839E+04 energy without entropy= -0.142847675491E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.6082378E-04 (-0.3231225E-04) number of electron 692.0000079 magnetization augmentation part 29.5600489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3040 2.3070 1.2722 1.2722 0.8343 0.8343 free energy = -0.142842381756E+04 energy without entropy= -0.142847665162E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.3910997E-04 (-0.7793026E-05) number of electron 692.0000079 magnetization augmentation part 29.5609059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3104 2.4208 1.4602 1.4602 0.9433 0.9433 0.6344 free energy = -0.142842377845E+04 energy without entropy= -0.142847687983E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.2691611E-04 (-0.1787070E-05) number of electron 692.0000079 magnetization augmentation part 29.5610356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 2.5665 1.7510 1.4946 0.9861 0.9861 0.9811 0.6353 free energy = -0.142842375154E+04 energy without entropy= -0.142847700717E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.1689723E-04 (-0.1483845E-05) number of electron 692.0000079 magnetization augmentation part 29.5610885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 2.5652 2.0787 1.4130 1.4130 0.9546 0.9546 0.9814 0.6333 free energy = -0.142842373464E+04 energy without entropy= -0.142847722323E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 10) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.9689844E-05 (-0.1850743E-05) number of electron 692.0000079 magnetization augmentation part 29.5610885 magnetization free energy = -0.142842372495E+04 energy without entropy= -0.142847743558E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1363 2 -55.1658 3 -55.1840 4 -57.1373 5 -55.0443 6 -55.2338 7 -55.2532 8 -55.1523 9 -57.2244 10 -57.2558 11 -55.3237 12 -54.4188 13 -54.3106 14 -55.8490 15 -54.3676 16 -54.4775 17 -55.6701 18 -54.2486 19 -54.3504 20 -55.3910 21 -54.4018 22 -54.2350 23 -57.4543 24 -55.5193 25 -55.5189 26 -57.4607 27 -55.4213 28 -55.5256 29 -55.4945 30 -55.3471 31 -57.4054 32 -57.4780 33 -55.3390 34 -54.1414 35 -54.0929 36 -55.4587 37 -53.9139 38 -54.1660 39 -55.6064 40 -54.1752 41 -54.3317 42 -55.2721 43 -54.2915 44 -54.1581 45 -57.3328 46 -55.3214 47 -55.4038 48 -57.3128 49 -55.2824 50 -55.4835 51 -55.2547 52 -55.2011 53 -56.9706 54 -57.5092 55 -55.4064 56 -54.2423 57 -54.3275 58 -55.7347 59 -54.2159 60 -54.3065 61 -55.9964 62 -54.3961 63 -54.5683 64 -55.4027 65 -54.6702 66 -54.5206 67 -57.2465 68 -55.3725 69 -55.3726 70 -57.2748 71 -55.2231 72 -55.3199 73 -55.3674 74 -55.3003 75 -57.3116 76 -57.1817 77 -55.2841 78 -54.1535 79 -54.2096 80 -55.7344 81 -54.1249 82 -54.1755 83 -56.4755 84 -55.0669 85 -55.0448 86 -56.0610 87 -55.2004 88 -54.6403 89 -57.8729 90 -55.6073 91 -55.6151 92 -57.7419 93 -55.4219 94 -55.4559 95 -55.4348 96 -55.4087 97 -57.3728 98 -57.3156 99 -55.4678 100 -54.5646 101 -54.4509 102 -55.8864 103 -54.3316 104 -54.5366 105 -55.4942 106 -53.8317 107 -53.8886 108 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-1258.18960 -8.42183 0.51194 -5.05514 augment 137.46629 139.34368 141.23704 -0.41879 2.28309 0.24403 Kinetic 11616.19142 11691.56955 11670.15469 -17.11551 -81.51211 -73.46320 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.2126199 -10.2321041 -19.8947216 3.6885851 -4.1122357 3.1320620 in kB -12.5301660 -6.6732160 -12.9750219 2.4056367 -2.6819349 2.0426811 external PRESSURE = -10.7261347 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 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-0.014227 1.17824 5.03453 6.92471 0.011301 0.015029 -0.037677 2.91210 4.42643 8.57967 -0.005598 -0.008009 0.001635 11.82738 7.32529 3.71857 -0.084962 0.059291 0.139601 9.73739 8.46712 8.21702 0.079012 -0.064763 -0.143404 7.80090 10.70419 2.45004 -0.033821 -0.019358 -0.051377 6.37152 12.60199 1.72817 0.098638 0.029786 0.134362 7.85562 1.43304 5.00209 0.035981 -0.010189 0.030229 9.29495 13.06562 5.73133 -0.099812 -0.028510 -0.139192 4.00532 2.71716 3.03769 0.028642 -0.016828 -0.035873 2.83424 3.46539 0.96015 -0.010128 0.016418 0.005013 5.88138 1.54927 12.05040 -0.031712 0.019168 0.024914 7.06942 0.86934 0.62340 0.010584 -0.009908 -0.005768 11.27691 6.66626 10.34184 0.073478 0.040939 0.054645 3.76088 2.89052 12.19897 0.034222 -0.030695 0.042062 ----------------------------------------------------------------------------------- total drift: -0.021029 -0.051873 0.044903 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4237249510 eV energy without entropy= -1428.4774355777 energy(sigma->0) = -1428.44162849 d Force =-0.1714512E+00[-0.458E+00, 0.115E+00] d Energy =-0.1656174E+00-0.583E-02 d Force =-0.9253877E+02[-0.942E+02,-0.909E+02] d Ewald =-0.9252835E+02-0.104E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.165617 1 .order 0.171451 -0.114684 0.457586 (g-gl).g = 0.115E+00 g.g = 0.115E+00 gl.gl = 0.000E+00 g(Force) = 0.115E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.21057 (harmonic = 0.20040) maximal distance =0.00385756 next E = -1428.601471 (d E = -0.01213) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1441758E+00 (-0.1504184E+01) number of electron 692.0000063 magnetization augmentation part 29.4762527 magnetization free energy = -0.142856791043E+04 energy without entropy= -0.142862080227E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.4289674E-01 (-0.6009569E-01) number of electron 692.0000063 magnetization augmentation part 29.4712289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9214 0.9214 free energy = -0.142861080718E+04 energy without entropy= -0.142866363572E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.7217614E-02 (-0.1685622E-02) number of electron 692.0000063 magnetization augmentation part 29.4654099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4221 1.0991 1.7452 free energy = -0.142860358956E+04 energy without entropy= -0.142865581332E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.2032689E-02 (-0.1075590E-02) number of electron 692.0000063 magnetization augmentation part 29.4608712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4522 2.2708 1.0429 1.0429 free energy = -0.142860155687E+04 energy without entropy= -0.142865329003E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.5013790E-04 (-0.2326178E-03) number of electron 692.0000063 magnetization augmentation part 29.4674120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 2.3709 1.1359 1.1359 0.7743 free energy = -0.142860160701E+04 energy without entropy= -0.142865269170E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.4132612E-04 (-0.2275215E-04) number of electron 692.0000063 magnetization augmentation part 29.4678020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2965 2.2962 1.2381 1.2381 0.8551 0.8551 free energy = -0.142860156569E+04 energy without entropy= -0.142865269030E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.2633579E-04 (-0.5612196E-05) number of electron 692.0000063 magnetization augmentation part 29.4669370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3087 2.4639 1.4463 1.4463 0.9333 0.9333 0.6292 free energy = -0.142860153935E+04 energy without entropy= -0.142865243671E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.1846398E-04 (-0.1119953E-05) number of electron 692.0000063 magnetization augmentation part 29.4668998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 2.5748 1.6101 1.6101 0.9819 0.9819 0.9517 0.6321 free energy = -0.142860152089E+04 energy without entropy= -0.142865227671E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1185354E-04 (-0.1004081E-05) number of electron 692.0000063 magnetization augmentation part 29.4669232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 2.5198 2.0116 1.3508 1.3508 1.0395 0.9332 0.9332 0.6319 free energy = -0.142860150903E+04 energy without entropy= -0.142865204582E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7765571E-05 (-0.1205832E-05) number of electron 692.0000063 magnetization augmentation part 29.4669232 magnetization free energy = -0.142860150127E+04 energy without entropy= -0.142865178235E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1577 2 -55.2374 3 -55.2577 4 -57.1776 5 -55.1015 6 -55.3037 7 -55.3211 8 -55.2092 9 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9647.65579 6517.99878 -319.59758 1154.07407 197.73967 E(xc) -2771.14110 -2772.77041 -2770.79651 0.99472 5.78379 4.83828 Local -10805.10363-18469.59023-12222.67127 542.81715 -3338.66467 -1215.51716 n-local -1258.17607 -1255.82573 -1256.11402 -8.12270 0.18915 -5.07794 augment 137.26704 139.37799 141.00498 -0.37643 2.27863 0.26856 Kinetic 11605.23716 11684.63128 11658.74306 -17.57008 -81.45168 -74.37127 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -24.1740628 -29.1487780 -22.4103985 1.8427321 -3.0171712 3.2820673 in kB -15.7659404 -19.0103708 -14.6157065 1.2018007 -1.9677512 2.1405123 external PRESSURE = -16.4640059 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 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-.183E+02 0.177E+02 -.124E+02 0.201E+02 -.226E+02 0.289E+01 -.184E+01 0.484E+01 -.266E-03 0.787E-04 -.103E-02 ----------------------------------------------------------------------------------------------- 0.900E+01 0.416E+01 0.603E+02 0.121E-12 -.210E-12 -.409E-12 -.904E+01 -.421E+01 -.603E+02 0.136E-01 -.155E-01 -.535E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60010 6.02023 11.86721 0.087988 0.241822 -0.062821 0.29688 6.72378 12.46455 0.020883 0.007330 0.021862 0.38459 8.00252 11.88784 -0.013017 -0.021346 0.018378 12.77406 8.12079 10.85579 0.017790 -0.168376 0.116666 1.30692 8.95066 12.32433 -0.020385 -0.088782 0.026812 2.11933 8.53108 13.37348 -0.016464 -0.000678 -0.019964 2.04535 7.24280 0.46041 0.008596 0.041584 0.008888 1.13822 6.28563 0.01360 0.020593 0.094876 -0.020902 2.89825 7.20792 1.67802 -0.013616 0.197063 -0.102024 3.01564 9.36652 0.74388 -0.066430 -0.287171 0.033744 3.66049 9.11223 3.11012 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0.010771 ----------------------------------------------------------------------------------- total drift: -0.032836 -0.057459 0.035074 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6015012662 eV energy without entropy= -1428.6517823518 energy(sigma->0) = -1428.61826163 d Force = 0.1806867E+00[ 0.141E-03, 0.361E+00] d Energy = 0.1777763E+00 0.291E-02 d Force = 0.7331969E+02[ 0.723E+02, 0.743E+02] d Ewald = 0.7331453E+02 0.517E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5665946E-02 (-0.4409050E+00) number of electron 692.0000069 magnetization augmentation part 29.4879958 magnetization free energy = -0.142860717498E+04 energy without entropy= -0.142865702657E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.9494193E-02 (-0.1292382E-01) number of electron 692.0000069 magnetization augmentation part 29.4794402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7950 0.7950 free energy = -0.142861666917E+04 energy without entropy= -0.142866574034E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.1569627E-02 (-0.4460079E-03) number of electron 692.0000069 magnetization augmentation part 29.4891069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2343 0.8933 1.5753 free energy = -0.142861509954E+04 energy without entropy= -0.142866441224E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.1501637E-03 (-0.3900882E-03) number of electron 692.0000069 magnetization augmentation part 29.4908789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3010 2.1753 0.8638 0.8638 free energy = -0.142861494938E+04 energy without entropy= -0.142866415473E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.2038061E-04 (-0.4904754E-04) number of electron 692.0000069 magnetization augmentation part 29.4888953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2520 2.3847 0.9262 0.9262 0.7707 free energy = -0.142861492900E+04 energy without entropy= -0.142866422377E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 6) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.4065587E-05 (-0.1271423E-04) number of electron 692.0000069 magnetization augmentation part 29.4883611 magnetization 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-0.068536 0.61131 1.17776 7.63742 -0.029391 -0.006452 0.032288 13.31420 0.97177 8.78819 0.041861 0.036175 -0.019492 12.15391 0.20311 8.76495 -0.023790 0.015473 0.047204 11.78845 12.95677 7.67759 0.026698 -0.011970 -0.045360 11.45929 0.31011 10.06086 -0.013552 -0.015409 -0.010824 0.04564 1.50206 10.20225 0.031375 -0.083957 -0.022178 11.92447 1.48119 12.21782 -0.024795 0.011495 0.016513 10.57450 1.49457 12.61689 0.020099 -0.010132 -0.024118 10.21060 1.94053 0.41526 -0.021073 -0.000592 0.009080 11.18219 2.40701 1.30211 0.000115 0.010537 0.001507 12.52751 2.37490 0.92673 -0.019333 0.002837 0.014893 12.89924 1.90376 13.14140 0.024736 -0.006314 -0.016463 9.78738 3.40238 3.06279 -0.020579 0.007324 0.028442 8.84009 4.04987 2.26216 0.002502 -0.001800 -0.040767 7.77437 4.73377 2.85339 -0.011537 0.023382 0.063448 7.64490 4.77881 4.24128 0.021483 -0.004464 -0.054630 8.58763 4.11276 5.03822 -0.021262 0.027234 0.039235 9.64690 3.42487 4.45955 0.017058 -0.013453 -0.048014 5.41189 5.40924 5.40809 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4.32991 8.14067 0.016901 0.049346 -0.054936 0.90489 4.55460 7.86396 -0.077670 -0.012188 0.014267 1.85949 4.20953 8.75718 -0.003403 -0.016611 0.019854 11.07715 5.90357 7.92869 0.001061 0.004488 0.010043 10.87118 7.03277 7.01471 0.022299 -0.005433 -0.052030 11.51599 6.74656 5.80123 -0.019981 0.036440 0.024214 12.30254 5.49813 5.98932 0.024291 0.001775 -0.041046 11.39009 7.57770 4.68898 0.055529 -0.062937 -0.062897 10.63366 8.72651 4.90226 -0.052904 0.072347 0.008873 10.11097 9.05989 6.15437 0.015401 -0.037404 -0.025484 10.19008 8.21790 7.25304 -0.063603 0.069686 0.078963 9.33633 10.31261 6.02976 -0.012716 0.025182 -0.003419 10.10101 9.71566 3.92384 -0.009648 0.026666 -0.017594 8.61711 11.75608 4.14813 -0.015871 -0.111627 -0.063068 7.82026 11.64509 3.00136 0.080105 0.001646 0.115575 7.02779 12.71839 2.59288 -0.057262 -0.039609 -0.100143 7.02995 0.36850 3.33685 0.077220 0.000049 0.082853 7.87139 0.49351 4.45012 -0.053366 -0.012701 -0.079897 8.66268 12.96857 4.84779 0.075676 0.011270 0.111325 5.58214 1.73784 1.94386 0.058187 -0.062577 0.016051 4.39524 2.46860 2.04879 -0.005295 0.004654 0.036883 3.75374 2.88227 0.88354 0.036389 -0.017518 0.003926 4.27987 2.56189 13.09881 -0.054930 0.030740 -0.006473 5.46203 1.82777 13.01801 0.034487 -0.023348 -0.007661 6.13343 1.42197 0.69988 -0.014749 0.002275 0.019090 12.06178 6.91935 10.95091 0.002507 0.012674 -0.000745 3.39826 8.53285 1.83704 0.006447 0.012247 0.006106 6.18537 2.16131 8.83234 0.006345 -0.013415 0.007089 8.40429 7.47775 12.35937 0.027389 0.000430 -0.031089 13.38918 13.08009 4.39471 0.019849 0.027615 0.006503 12.28192 1.06005 10.90278 0.020840 0.027290 -0.006413 6.72285 5.66185 4.89779 -0.055337 -0.042875 0.020650 3.76615 9.71635 9.48132 0.008764 -0.012727 -0.034916 12.04445 5.06688 7.33502 0.060695 -0.037923 0.045217 9.31174 10.63157 4.66768 0.035286 -0.030617 -0.021805 3.78502 11.15686 6.71946 -0.047296 -0.090579 -0.105272 12.17889 4.90413 12.11014 0.034418 0.059761 -0.022683 12.53061 9.02405 10.07698 0.005219 -0.073459 0.043209 3.09946 6.27979 2.43770 -0.008562 0.105067 -0.047452 3.31986 10.53293 0.60645 -0.032581 -0.108951 0.005672 12.25204 11.52805 12.64258 0.036362 0.014820 0.010969 7.76221 1.06080 10.18166 -0.033956 0.110433 0.002843 4.79821 3.84152 7.97685 0.020379 -0.019841 0.020643 9.75884 5.77601 13.28000 -0.016093 0.028891 -0.010241 6.48836 8.45417 11.40087 0.012437 -0.062215 -0.015853 10.93324 2.78463 2.61448 0.010503 -0.003986 -0.010475 11.95177 11.34793 5.05056 0.018858 0.034010 0.014512 1.49973 1.27546 4.57771 -0.059986 -0.062196 0.032893 10.35188 13.38076 10.31238 0.011976 0.001001 0.016688 2.25373 3.73784 11.02635 0.000328 -0.009853 -0.007888 1.23508 1.01028 10.83780 -0.060235 0.060966 -0.028087 4.71336 4.45707 5.12059 0.080998 0.137177 0.041056 8.17984 7.47672 4.87323 -0.016198 -0.021095 0.003379 2.02902 8.14247 9.15449 0.020482 0.032597 0.008001 5.93603 10.64628 9.38592 -0.050351 -0.077936 -0.044975 6.20453 1.44126 3.14643 -0.078440 0.069787 -0.050408 10.52410 5.69394 9.00667 -0.016542 0.013116 0.028257 13.05410 4.93249 5.21375 -0.045954 0.040910 0.020770 8.78127 10.93375 6.93260 0.004585 -0.026166 0.041042 10.24221 9.73461 2.71582 -0.000216 0.000286 0.033856 1.34871 9.95565 11.92026 -0.017593 -0.009949 -0.015091 1.04353 5.30105 0.46401 0.022039 0.037256 0.004583 5.22768 10.41294 2.41201 -0.014999 -0.012440 0.009855 5.38139 11.67830 4.54335 0.013588 0.003072 -0.009980 2.21767 9.25713 6.18963 0.015579 0.017907 -0.000920 2.07616 7.98005 4.06008 0.009733 0.021466 0.019165 6.49515 11.62968 6.70354 0.021001 0.024986 0.014339 7.51800 0.08838 7.70651 -0.021878 -0.002946 0.005517 3.61034 1.72984 8.49407 -0.017149 -0.025678 -0.014182 2.58167 13.21584 7.49530 0.020744 0.009540 0.003995 5.37235 6.22028 9.68970 0.020105 -0.057725 -0.012012 8.93536 3.32025 11.85740 -0.021074 0.066185 0.008967 10.29000 7.73708 0.77414 0.021207 0.013204 0.001524 12.03179 9.47892 0.84696 -0.012728 0.007550 -0.013755 10.14358 11.53771 11.04478 -0.012303 -0.022185 0.000249 8.40525 9.78868 10.93857 0.015244 -0.013782 0.007261 1.24670 11.90586 0.10332 0.005696 -0.005290 0.002151 1.81039 12.59881 2.42264 -0.005245 -0.001031 -0.006320 11.07699 13.13265 3.24885 -0.005270 0.000362 -0.000864 10.51579 12.33927 0.97740 0.000215 0.000765 0.001240 1.47334 1.84305 7.60782 -0.003995 -0.007250 -0.018541 10.92736 12.28643 7.70794 0.001876 0.007736 0.012388 9.80852 1.12089 11.93966 -0.007423 -0.000121 0.005166 9.16282 1.90128 0.71187 -0.001120 0.001641 -0.002620 13.28605 2.69529 1.64298 -0.000171 -0.003478 -0.006012 0.48694 1.86615 12.88590 -0.011828 -0.001976 0.001850 8.97131 4.08763 1.18345 -0.008000 -0.001068 0.014721 7.05822 5.27046 2.22955 0.001101 0.000317 -0.010434 8.49842 4.16029 6.12615 -0.000825 -0.000158 -0.002491 10.39594 2.91808 5.07093 -0.018377 0.012391 -0.001130 7.26355 9.14539 7.21934 -0.013710 -0.036430 -0.027592 3.15009 6.18742 7.16865 0.009958 0.040278 0.024576 1.12534 10.19889 9.29047 -0.026583 0.016357 0.005205 13.43182 12.19643 9.93655 0.030052 0.002736 -0.004625 3.59085 0.32453 11.53755 0.011532 -0.030590 -0.009721 4.75949 11.74028 11.03289 -0.035653 0.005512 -0.011385 13.22962 3.38211 11.21571 0.007616 -0.022098 -0.031902 11.51100 3.44451 9.42152 -0.002885 0.001739 -0.000237 1.17821 5.03447 6.92467 0.004851 0.006320 -0.023149 2.91197 4.42629 8.57970 0.006769 -0.004612 -0.004869 11.82655 7.32588 3.71973 -0.035622 0.026979 0.042820 9.73813 8.46646 8.21584 0.028719 -0.030595 -0.042226 7.80045 10.70519 2.45009 -0.021592 0.014293 -0.015526 6.37242 12.60230 1.72936 0.020213 0.010230 0.026618 7.85610 1.43196 5.00189 0.022211 -0.024984 0.004208 9.29410 13.06529 5.73017 -0.017208 -0.014654 -0.021449 4.00567 2.71700 3.03739 0.011433 -0.003622 -0.000734 2.83456 3.46536 0.96020 0.009257 0.004530 0.006135 5.88100 1.54951 12.05071 -0.006986 0.003894 -0.004464 7.06913 0.86947 0.62338 -0.006726 -0.000219 -0.004575 11.27756 6.66667 10.34227 -0.021044 -0.007442 -0.021378 3.76121 2.89015 12.19935 0.008285 -0.014425 0.012235 ----------------------------------------------------------------------------------- total drift: -0.037855 -0.046588 0.029431 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6149190301 eV energy without entropy= -1428.6639885296 energy(sigma->0) = -1428.63127553 d Force = 0.1324752E-01[-0.870E-02, 0.352E-01] d Energy = 0.1341776E-01-0.170E-03 d Force =-0.4485138E+02[-0.450E+02,-0.447E+02] d Ewald =-0.4485128E+02-0.101E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013418 1 .order -0.013248 -0.035197 0.008702 (g-gl).g = 0.420E-01 g.g = 0.419E-01 gl.gl = 0.115E+00 g(Force) = 0.419E-01 g(Stress)= 0.000E+00 ortho =-0.178E-03 gamma = 0.36657 trial = 0.84211 opt step = 0.67826 (harmonic = 0.67519) maximal distance =0.00620201 next E = -1428.615764 (d E = -0.01426) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5365372E-03 (-0.1661510E-01) number of electron 692.0000068 magnetization augmentation part 29.4841177 magnetization free energy = -0.142861546147E+04 energy without entropy= -0.142866442494E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3388341E-03 (-0.4776740E-03) number of electron 692.0000068 magnetization augmentation part 29.4858102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7955 0.7955 free energy = -0.142861580031E+04 energy without entropy= -0.142866484229E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.5916885E-04 (-0.1624948E-04) number of electron 692.0000068 magnetization augmentation part 29.4839268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2416 0.8926 1.5906 free energy = -0.142861574114E+04 energy without entropy= -0.142866469665E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.6499999E-05 (-0.1453064E-04) number of electron 692.0000068 magnetization augmentation part 29.4835516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3018 2.1726 0.8665 0.8665 free energy = -0.142861573464E+04 energy without entropy= -0.142866462887E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 5) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.1241002E-05 (-0.1822736E-05) number of electron 692.0000068 magnetization augmentation part 29.4835516 magnetization free energy = -0.142861573340E+04 energy without entropy= -0.142866454623E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1565 2 -55.2424 3 -55.2608 4 -57.1752 5 -55.1079 6 -55.3100 7 -55.3267 8 -55.2137 9 -57.2493 10 -57.2674 11 -55.3729 12 -54.4512 13 -54.3350 14 -55.8829 15 -54.3916 16 -54.5060 17 -55.6944 18 -54.2717 19 -54.3735 20 -55.4250 21 -54.4273 22 -54.2622 23 -57.4378 24 -55.5521 25 -55.5490 26 -57.4808 27 -55.4503 28 -55.5576 29 -55.5229 30 -55.3721 31 -57.4153 32 -57.4608 33 -55.3421 34 -54.1424 35 -54.0898 36 -55.4496 37 -53.9035 38 -54.1625 39 -55.5914 40 -54.1583 41 -54.3239 42 -55.2709 43 -54.2832 44 -54.1423 45 -57.3162 46 -55.3476 47 -55.4278 48 -57.3104 49 -55.2975 50 -55.4979 51 -55.2703 52 -55.2157 53 -56.9605 54 -57.5156 55 -55.3918 56 -54.2239 57 -54.3106 58 -55.7191 59 -54.1986 60 -54.2932 61 -55.9972 62 -54.4004 63 -54.5774 64 -55.4241 65 -54.6832 66 -54.5266 67 -57.2374 68 -55.4134 69 -55.4113 70 -57.2949 71 -55.2541 72 -55.3581 73 -55.4051 74 -55.3350 75 -57.3420 76 -57.1871 77 -55.3307 78 -54.1903 79 -54.2403 80 -55.7678 81 -54.1553 82 -54.2080 83 -56.4726 84 -55.0594 85 -55.0476 86 -56.0637 87 -55.1967 88 -54.6368 89 -57.8828 90 -55.6167 91 -55.6242 92 -57.7331 93 -55.4307 94 -55.4616 95 -55.4411 96 -55.4179 97 -57.3592 98 -57.3105 99 -55.4702 100 -54.5636 101 -54.4494 102 -55.8814 103 -54.3323 104 -54.5393 105 -55.4796 106 -53.8118 107 -53.8710 108 -53.6715 109 -53.9968 110 -54.0632 111 -70.2905 112 -70.6313 113 -70.9179 114 -70.8759 115 -70.6992 116 -70.5816 117 -70.6151 118 -70.7035 119 -71.1965 120 -70.7986 121 -77.2553 122 -75.8437 123 -75.8149 124 -75.9455 125 -75.9987 126 -76.8724 127 -76.0987 128 -76.1934 129 -76.1513 130 -76.1553 131 -77.3157 132 -76.0903 133 -75.9432 134 -75.5419 135 -75.7761 136 -77.1887 137 -75.8593 138 -76.0209 139 -76.0231 140 -75.8841 141 -77.1393 142 -76.6975 143 -76.4477 144 -76.0653 145 -75.9951 146 -37.9620 147 -38.1064 148 -37.6204 149 -37.6461 150 -37.7566 151 -37.7754 152 -37.4818 153 -37.4999 154 -37.7521 155 -37.6426 156 -38.3988 157 -38.2068 158 -37.2918 159 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-0.004504 0.069846 7.87120 0.49421 4.45028 -0.043975 -0.024329 -0.072676 8.66279 12.96891 4.84796 0.060852 0.005636 0.091000 5.58216 1.73796 1.94385 0.049053 -0.054313 0.012652 4.39505 2.46871 2.04878 -0.002803 0.003070 0.030872 3.75352 2.88236 0.88351 0.034604 -0.016361 0.003588 4.27973 2.56201 13.09873 -0.044215 0.024201 -0.003834 5.46217 1.82771 13.01798 0.027710 -0.019440 -0.005850 6.13370 1.42191 0.69994 -0.017820 0.003277 0.014353 12.06180 6.91935 10.95100 0.001159 0.009765 -0.002898 3.39817 8.53289 1.83678 0.008959 0.010822 0.013976 6.18553 2.16111 8.83247 0.001443 -0.008964 0.001874 8.40397 7.47802 12.35974 0.028078 -0.004407 -0.032331 13.38912 13.08017 4.39477 0.017236 0.020752 0.004134 12.28205 1.05980 10.90283 0.015195 0.026508 -0.006837 6.72239 5.66157 4.89761 -0.035753 -0.030030 0.020065 3.76643 9.71616 9.48130 0.001478 -0.005814 -0.027697 12.04481 5.06613 7.33514 0.043364 -0.018408 0.035890 9.31156 10.63141 4.66743 0.032068 -0.021506 -0.012470 3.78487 11.15598 6.71928 -0.037409 -0.059412 -0.085521 12.17852 4.90298 12.11052 0.027387 0.049685 -0.020732 12.53072 9.02506 10.07654 -0.000262 -0.066171 0.033578 3.09935 6.27874 2.43788 -0.002184 0.092016 -0.031654 3.32024 10.53419 0.60628 -0.026716 -0.087622 0.005456 12.25254 11.52881 12.64221 0.020839 -0.002162 0.014666 7.76246 1.05984 10.18155 -0.022849 0.089777 0.009047 4.79803 3.84194 7.97682 0.017126 -0.022277 0.014831 9.75895 5.77548 13.27996 -0.012142 0.031583 -0.005635 6.48802 8.45509 11.40105 0.006454 -0.053119 -0.018981 10.93366 2.78446 2.61470 0.001100 -0.000365 -0.011593 11.95130 11.34723 5.05050 0.014090 0.023164 0.008908 1.50007 1.27590 4.57773 -0.046369 -0.051060 0.021809 10.35164 13.38071 10.31218 0.010630 0.000496 0.017906 2.25374 3.73794 11.02646 -0.000020 -0.009626 -0.008694 1.23486 1.01135 10.83827 -0.044268 0.029326 -0.031276 4.71313 4.45641 5.12033 0.059085 0.108243 0.033376 8.18005 7.47718 4.87334 -0.011485 -0.022153 -0.001583 2.02894 8.14210 9.15429 0.013669 0.031176 0.010852 5.93636 10.64681 9.38627 -0.037488 -0.062833 -0.038660 6.20401 1.44232 3.14656 -0.053929 0.036402 -0.043485 10.52404 5.69393 9.00680 -0.013121 0.010397 0.022436 13.05441 4.93220 5.21375 -0.038426 0.035074 0.012788 8.78099 10.93415 6.93267 0.005024 -0.024779 0.037431 10.24220 9.73456 2.71575 0.000426 0.001026 0.026939 1.34888 9.95693 11.91987 -0.017414 -0.029024 -0.006153 1.04330 5.29987 0.46440 0.022039 0.049903 -0.002650 5.22789 10.41313 2.41190 -0.016484 -0.013753 0.010952 5.38192 11.67903 4.54352 0.002607 -0.009533 -0.011123 2.21751 9.25698 6.18967 0.016216 0.017612 -0.002339 2.07569 7.97941 4.05990 0.015672 0.028231 0.018778 6.49542 11.62879 6.70314 0.013026 0.035592 0.018656 7.51823 0.08841 7.70646 -0.023835 -0.003276 0.005029 3.61008 1.73061 8.49447 -0.009731 -0.034465 -0.018635 2.58146 13.21569 7.49524 0.022449 0.010664 0.004325 5.37189 6.22092 9.68962 0.024531 -0.058697 -0.008235 8.93578 3.31956 11.85745 -0.024458 0.066103 0.006501 10.28982 7.73632 0.77469 0.020455 0.023773 -0.007920 12.03195 9.47883 0.84718 -0.014445 0.007811 -0.016057 10.14368 11.53854 11.04432 -0.011856 -0.032157 0.007963 8.40510 9.78881 10.93849 0.016376 -0.013758 0.008491 1.24669 11.90586 0.10322 0.004714 -0.004292 0.003224 1.81037 12.59883 2.42265 -0.003738 -0.000917 -0.005253 11.07690 13.13268 3.24897 -0.002930 -0.000333 -0.002665 10.51572 12.33926 0.97740 0.001595 0.000754 0.001171 1.47372 1.84337 7.60794 -0.009432 -0.011131 -0.017341 10.92685 12.28597 7.70783 0.009964 0.013787 0.012131 9.80851 1.12087 11.93953 -0.005741 0.000256 0.006390 9.16289 1.90127 0.71189 -0.001829 0.001435 -0.002577 13.28605 2.69533 1.64305 -0.000096 -0.003719 -0.006031 0.48688 1.86619 12.88590 -0.008831 -0.002213 0.001662 8.97133 4.08768 1.18339 -0.007006 -0.001892 0.014013 7.05790 5.27070 2.22942 0.006261 -0.003752 -0.006706 8.49843 4.16030 6.12623 -0.000919 -0.000224 -0.003989 10.39625 2.91782 5.07108 -0.020443 0.014390 -0.003569 7.26398 9.14591 7.21955 -0.018372 -0.038685 -0.026087 3.14977 6.18692 7.16843 0.013594 0.041486 0.023868 1.12518 10.19806 9.29007 -0.019099 0.027778 0.011283 13.43167 12.19640 9.93662 0.029453 0.002715 -0.004610 3.59096 0.32536 11.53797 0.007667 -0.039302 -0.014812 4.75973 11.74021 11.03294 -0.035012 0.005961 -0.010548 13.22956 3.38235 11.21586 0.007357 -0.022603 -0.028703 11.51089 3.44444 9.42156 -0.000107 0.002677 -0.001069 1.17832 5.03464 6.92445 0.002177 0.002384 -0.015371 2.91207 4.42638 8.57968 0.003821 -0.005359 -0.003502 11.82679 7.32570 3.71955 -0.033926 0.025465 0.039354 9.73794 8.46667 8.21601 0.027351 -0.029110 -0.038862 7.80068 10.70404 2.44968 -0.021454 0.030888 -0.006259 6.37222 12.60219 1.72911 0.021281 0.010609 0.027658 7.85587 1.43299 5.00231 0.022401 -0.037775 -0.003492 9.29424 13.06543 5.73035 -0.017775 -0.014696 -0.022529 4.00552 2.71704 3.03744 0.012122 -0.004003 -0.001864 2.83417 3.46550 0.96018 0.013843 0.001393 0.005301 5.88116 1.54940 12.05058 -0.008808 0.005142 -0.000998 7.06950 0.86927 0.62336 -0.011231 0.002943 -0.003395 11.27742 6.66654 10.34222 -0.013471 -0.003341 -0.015523 3.76111 2.89031 12.19926 0.008670 -0.014730 0.011689 ----------------------------------------------------------------------------------- total drift: -0.038949 -0.038636 0.028660 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6157333955 eV energy without entropy= -1428.6645462284 energy(sigma->0) = -1428.63200434 d Force = 0.8421906E-03[-0.882E-05, 0.169E-02] d Energy = 0.8143654E-03 0.278E-04 d Force = 0.8752593E+01[ 0.875E+01, 0.876E+01] d Ewald = 0.8752592E+01 0.635E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.1477130E-01 (-0.4103232E+00) number of electron 692.0000072 magnetization augmentation part 29.5196335 magnetization free energy = -0.142860096334E+04 energy without entropy= -0.142864940173E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.7980770E-02 (-0.1162181E-01) number of electron 692.0000072 magnetization augmentation part 29.5144295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8944 0.8944 free energy = -0.142860894411E+04 energy without entropy= -0.142865719790E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1124059E-02 (-0.3596815E-03) number of electron 692.0000072 magnetization augmentation part 29.5200583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3699 0.9541 1.7857 free energy = -0.142860782005E+04 energy without entropy= -0.142865626454E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1550730E-03 (-0.2564410E-03) number of electron 692.0000072 magnetization augmentation part 29.5224005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3553 2.1834 0.9413 0.9413 free energy = -0.142860766498E+04 energy without entropy= -0.142865634779E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.2713437E-05 (-0.4166940E-04) number of electron 692.0000072 magnetization augmentation part 29.5195615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3331 2.3574 1.0308 1.0308 0.9134 free energy = -0.142860766226E+04 energy without entropy= -0.142865641520E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.6344562E-06 (-0.7820676E-05) number of electron 692.0000072 magnetization augmentation part 29.5195615 magnetization free energy = -0.142860766290E+04 energy without entropy= -0.142865638723E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1440 2 -55.2287 3 -55.2484 4 -57.1634 5 -55.0923 6 -55.2947 7 -55.3116 8 -55.1960 9 -57.2372 10 -57.2561 11 -55.3548 12 -54.4368 13 -54.3154 14 -55.8736 15 -54.3729 16 -54.4876 17 -55.6981 18 -54.2785 19 -54.3820 20 -55.4313 21 -54.4295 22 -54.2707 23 -57.4378 24 -55.5434 25 -55.5420 26 -57.4778 27 -55.4429 28 -55.5484 29 -55.5162 30 -55.3650 31 -57.4092 32 -57.4585 33 -55.3406 34 -54.1355 35 -54.0860 36 -55.4440 37 -53.8998 38 -54.1622 39 -55.5904 40 -54.1583 41 -54.3245 42 -55.2709 43 -54.2832 44 -54.1412 45 -57.3121 46 -55.3417 47 -55.4215 48 -57.3085 49 -55.2922 50 -55.4950 51 -55.2685 52 -55.2114 53 -56.9589 54 -57.5149 55 -55.3929 56 -54.2240 57 -54.3100 58 -55.7197 59 -54.1988 60 -54.2944 61 -55.9945 62 -54.4002 63 -54.5748 64 -55.4232 65 -54.6826 66 -54.5261 67 -57.2326 68 -55.4009 69 -55.4027 70 -57.2891 71 -55.2447 72 -55.3458 73 -55.3959 74 -55.3254 75 -57.3373 76 -57.1894 77 -55.3366 78 -54.1925 79 -54.2431 80 -55.7710 81 -54.1598 82 -54.2161 83 -56.4666 84 -55.0568 85 -55.0481 86 -56.0627 87 -55.1940 88 -54.6348 89 -57.8800 90 -55.6198 91 -55.6256 92 -57.7351 93 -55.4331 94 -55.4620 95 -55.4413 96 -55.4198 97 -57.3630 98 -57.3108 99 -55.4748 100 -54.5604 101 -54.4496 102 -55.8803 103 -54.3339 104 -54.5435 105 -55.4803 106 -53.8082 107 -53.8655 108 -53.6665 109 -53.9937 110 -54.0567 111 -70.2730 112 -70.6129 113 -70.9074 114 -70.8732 115 -70.6954 116 -70.5785 117 -70.5960 118 -70.6985 119 -71.1936 120 -70.8060 121 -77.2651 122 -75.8392 123 -75.8145 124 -75.9496 125 -76.0004 126 -76.8625 127 -76.1113 128 -76.2012 129 -76.1513 130 -76.1553 131 -77.3085 132 -76.0883 133 -75.9529 134 -75.5410 135 -75.7706 136 -77.1812 137 -75.8762 138 -76.0274 139 -76.0227 140 -75.9017 141 -77.1369 142 -76.6933 143 -76.4594 144 -76.0678 145 -75.9997 146 -37.9553 147 -38.1045 148 -37.6418 149 -37.6279 150 -37.7669 151 -37.7612 152 -37.4961 153 -37.5466 154 -37.7646 155 -37.6920 156 -38.4187 157 -38.2325 158 -37.2931 159 -37.4492 160 -36.9667 161 -37.3093 162 -37.3442 163 -37.4365 164 -37.5900 165 -37.4563 166 -38.2910 167 -38.1262 168 -37.2622 169 -37.7358 170 -37.4235 171 -37.4552 172 -37.6425 173 -37.7303 174 -38.0525 175 -37.8778 176 -38.1871 177 -38.2753 178 -37.2924 179 -37.7220 180 -37.3898 181 -37.2468 182 -37.8785 183 -38.1236 184 -38.1868 185 -37.7547 186 -38.3579 187 -38.3955 188 -37.7068 189 -37.7923 190 -37.6109 191 -37.8592 192 -36.9112 193 -37.0490 194 -37.3604 195 -37.5858 196 -39.8694 197 -36.8405 E-fermi : -0.4101 XC(G=0): -7.3477 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9894 2.00000 2 -22.6506 2.00000 3 -22.6427 2.00000 4 -22.6340 2.00000 5 -22.6216 2.00000 6 -22.5847 2.00000 7 -22.5566 2.00000 8 -22.5389 2.00000 9 -22.4769 2.00000 10 -22.4589 2.00000 11 -22.4324 2.00000 12 -22.4272 2.00000 13 -22.3716 2.00000 14 -22.2833 2.00000 15 -22.2517 2.00000 16 -22.1372 2.00000 17 -22.1004 2.00000 18 -21.9865 2.00000 19 -21.9603 2.00000 20 -21.9356 2.00000 21 -21.9171 2.00000 22 -21.9140 2.00000 23 -21.8010 2.00000 24 -21.7696 2.00000 25 -21.5054 2.00000 26 -20.2662 2.00000 27 -19.9359 2.00000 28 -19.8720 2.00000 29 -19.8610 2.00000 30 -19.7771 2.00000 31 -19.7390 2.00000 32 -19.7368 2.00000 33 -19.6952 2.00000 34 -19.6440 2.00000 35 -19.3934 2.00000 36 -18.1574 2.00000 37 -18.0931 2.00000 38 -17.9804 2.00000 39 -17.9281 2.00000 40 -17.7610 2.00000 41 -17.2778 2.00000 42 -17.1362 2.00000 43 -17.1172 2.00000 44 -16.9796 2.00000 45 -16.9053 2.00000 46 -16.8456 2.00000 47 -16.7711 2.00000 48 -16.6954 2.00000 49 -16.5958 2.00000 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.488 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.488 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.422 -0.008 0.004 -0.002 -0.003 0.005 -4.290 0.002 -0.008 8.400 -0.004 -0.003 -0.005 -0.003 0.002 -4.289 0.004 -0.004 8.397 0.004 0.006 8.422 -0.008 0.004 -18.613 0.013 -0.004 0.007 0.009 -0.008 8.400 -0.004 0.013 -18.580 0.011 0.011 0.015 0.004 -0.004 8.397 -0.004 0.011 -18.571 total augmentation occupancy for first ion, spin component: 1 9.173 -4.386 -0.461 -0.030 -0.321 -0.107 -0.003 -0.071 -4.386 2.248 0.292 0.052 0.245 0.068 0.003 0.046 -0.461 0.292 1.892 -0.201 0.248 0.205 -0.039 0.035 -0.030 0.052 -0.201 1.400 0.208 -0.039 0.119 0.027 -0.321 0.245 0.248 0.208 1.531 0.035 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.0263334 -18.9836521 -17.9754795 2.9872998 -3.4621019 4.3265143 in kB -11.7564888 -12.3808369 -11.7233227 1.9482695 -2.2579280 2.8216840 external PRESSURE = -11.9535494 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.009793 -0.008576 0.003752 9.80836 1.12096 11.94015 -0.006369 -0.001978 -0.002852 9.16259 1.90135 0.71172 -0.018846 0.000263 0.001980 13.28604 2.69506 1.64262 -0.002999 -0.001514 -0.001148 0.48678 1.86601 12.88595 0.013926 -0.003296 -0.008003 8.97102 4.08745 1.18408 -0.006365 0.003091 -0.033629 7.05917 5.26979 2.22960 -0.005015 0.005376 0.002338 8.49834 4.16028 6.12582 -0.007484 0.004636 0.038158 10.39451 2.91915 5.07044 -0.000959 -0.000963 0.001810 7.26192 9.14288 7.21798 0.029883 0.007216 -0.016792 3.15130 6.19001 7.16996 -0.036936 -0.004036 0.015113 1.12506 10.20175 9.29178 -0.023786 -0.027732 -0.015328 13.43318 12.19660 9.93623 -0.121254 0.005801 -0.026622 3.59085 0.32126 11.53610 0.005890 0.000643 -0.000883 4.75773 11.74065 11.03242 0.090161 -0.014749 0.020512 13.23002 3.38077 11.21436 0.004230 -0.018857 -0.011997 11.51124 3.44477 9.42139 -0.034239 -0.008675 0.007183 1.17803 5.03417 6.92466 -0.004570 -0.003587 0.003835 2.91188 4.42590 8.57964 -0.003705 -0.004002 -0.007672 11.82483 7.32717 3.72150 0.021301 -0.009573 -0.067024 9.73950 8.46497 8.21410 -0.034418 0.008806 0.081415 7.79920 10.70888 2.45080 -0.007264 0.002506 0.000012 6.37362 12.60290 1.73090 -0.060323 -0.014573 -0.085178 7.85742 1.42830 5.00081 0.008579 -0.006410 -0.001989 9.29317 13.06445 5.72899 0.069293 0.005156 0.103182 4.00644 2.71675 3.03720 -0.004626 0.006683 0.036920 2.83593 3.46510 0.96043 0.019724 -0.002248 0.008944 5.88032 1.54992 12.05097 0.013024 -0.008440 -0.030940 7.06790 0.87003 0.62331 0.002430 -0.006221 -0.006153 11.27741 6.66685 10.34185 -0.009929 -0.008724 -0.012877 3.76173 2.88927 12.19997 -0.026495 0.008417 -0.027306 ----------------------------------------------------------------------------------- total drift: -0.029657 -0.046680 0.029951 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6076628963 eV energy without entropy= -1428.6563872308 energy(sigma->0) = -1428.62390434 d Force =-0.8301000E-02[-0.394E-01, 0.228E-01] d Energy =-0.8070499E-02-0.231E-03 d Force =-0.4274489E+02[-0.429E+02,-0.426E+02] d Ewald =-0.4274477E+02-0.117E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.008070 1 .order 0.008301 -0.022834 0.039436 (g-gl).g = 0.317E-01 g.g = 0.319E-01 gl.gl = 0.419E-01 g(Force) = 0.319E-01 g(Stress)= 0.000E+00 ortho = 0.539E-04 gamma = 0.75674 trial = 0.71461 opt step = 0.26575 (harmonic = 0.26204) maximal distance =0.00247202 next E = -1428.619991 (d E = -0.00426) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.9725756E-02 (-0.1615055E+00) number of electron 692.0000070 magnetization augmentation part 29.4968447 magnetization free energy = -0.142861738802E+04 energy without entropy= -0.142866637676E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.3129530E-02 (-0.4650699E-02) number of electron 692.0000070 magnetization augmentation part 29.5007176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8771 0.8771 free energy = -0.142862051755E+04 energy without entropy= -0.142866956690E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.4575216E-03 (-0.1428217E-03) number of electron 692.0000070 magnetization augmentation part 29.4969191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 0.9531 1.7604 free energy = -0.142862006003E+04 energy without entropy= -0.142866902114E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.7354323E-04 (-0.1054904E-03) number of electron 692.0000070 magnetization augmentation part 29.4951453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 2.1686 0.9372 0.9372 free energy = -0.142861998648E+04 energy without entropy= -0.142866878243E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 5) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.7621566E-06 (-0.1686789E-04) number of electron 692.0000070 magnetization augmentation part 29.4970771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3353 2.3553 0.9331 1.0264 1.0264 free energy = -0.142861998572E+04 energy without entropy= -0.142866877298E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 6) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.4091562E-06 (-0.3062264E-05) number of electron 692.0000070 magnetization augmentation part 29.4970771 magnetization free energy = -0.142861998531E+04 energy without entropy= -0.142866876372E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1523 2 -55.2372 3 -55.2561 4 -57.1714 5 -55.1021 6 -55.3043 7 -55.3210 8 -55.2070 9 -57.2452 10 -57.2638 11 -55.3656 12 -54.4450 13 -54.3270 14 -55.8787 15 -54.3839 16 -54.4984 17 -55.6960 18 -54.2745 19 -54.3770 20 -55.4280 21 -54.4285 22 -54.2656 23 -57.4389 24 -55.5494 25 -55.5469 26 -57.4805 27 -55.4481 28 -55.5547 29 -55.5208 30 -55.3700 31 -57.4135 32 -57.4608 33 -55.3415 34 -54.1398 35 -54.0881 36 -55.4469 37 -53.9020 38 -54.1624 39 -55.5903 40 -54.1577 41 -54.3237 42 -55.2705 43 -54.2829 44 -54.1413 45 -57.3153 46 -55.3460 47 -55.4260 48 -57.3105 49 -55.2961 50 -55.4973 51 -55.2700 52 -55.2146 53 -56.9603 54 -57.5157 55 -55.3920 56 -54.2237 57 -54.3101 58 -55.7191 59 -54.1984 60 -54.2934 61 -55.9962 62 -54.4003 63 -54.5764 64 -55.4240 65 -54.6831 66 -54.5265 67 -57.2368 68 -55.4094 69 -55.4086 70 -57.2933 71 -55.2512 72 -55.3541 73 -55.4022 74 -55.3320 75 -57.3411 76 -57.1891 77 -55.3339 78 -54.1918 79 -54.2419 80 -55.7697 81 -54.1578 82 -54.2118 83 -56.4700 84 -55.0583 85 -55.0475 86 -56.0631 87 -55.1953 88 -54.6357 89 -57.8814 90 -55.6178 91 -55.6247 92 -57.7337 93 -55.4318 94 -55.4618 95 -55.4413 96 -55.4187 97 -57.3608 98 -57.3110 99 -55.4721 100 -54.5623 101 -54.4493 102 -55.8811 103 -54.3330 104 -54.5407 105 -55.4801 106 -53.8106 107 -53.8688 108 -53.6698 109 -53.9955 110 -54.0608 111 -70.2836 112 -70.6237 113 -70.9144 114 -70.8749 115 -70.6975 116 -70.5805 117 -70.6082 118 -70.7021 119 -71.1955 120 -70.8015 121 -77.2584 122 -75.8420 123 -75.8148 124 -75.9468 125 -75.9992 126 -76.8700 127 -76.1044 128 -76.1969 129 -76.1515 130 -76.1559 131 -77.3138 132 -76.0901 133 -75.9475 134 -75.5419 135 -75.7738 136 -77.1885 137 -75.8668 138 -76.0235 139 -76.0235 140 -75.8920 141 -77.1405 142 -76.6956 143 -76.4525 144 -76.0665 145 -75.9973 146 -37.9585 147 -38.1043 148 -37.6266 149 -37.6375 150 -37.7588 151 -37.7679 152 -37.4873 153 -37.5183 154 -37.7575 155 -37.6618 156 -38.4061 157 -38.2163 158 -37.2923 159 -37.4256 160 -36.9664 161 -37.2875 162 -37.3443 163 -37.4336 164 -37.5884 165 -37.4528 166 -38.2933 167 -38.1243 168 -37.2609 169 -37.7313 170 -37.4236 171 -37.4492 172 -37.6315 173 -37.7313 174 -38.0423 175 -37.8744 176 -38.1789 177 -38.2693 178 -37.2837 179 -37.6890 180 -37.3823 181 -37.2157 182 -37.8762 183 -38.1197 184 -38.1935 185 -37.7549 186 -38.3342 187 -38.3676 188 -37.7105 189 -37.7601 190 -37.6075 191 -37.8268 192 -36.9042 193 -37.0555 194 -37.3529 195 -37.5876 196 -39.8701 197 -36.8320 E-fermi : -0.4084 XC(G=0): -7.3495 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9885 2.00000 2 -22.6363 2.00000 3 -22.6311 2.00000 4 -22.6250 2.00000 5 -22.6239 2.00000 6 -22.5728 2.00000 7 -22.5545 2.00000 8 -22.5312 2.00000 9 -22.4680 2.00000 10 -22.4450 2.00000 11 -22.4073 2.00000 12 -22.4018 2.00000 13 -22.3529 2.00000 14 -22.2850 2.00000 15 -22.2313 2.00000 16 -22.1106 2.00000 17 -22.0893 2.00000 18 -21.9823 2.00000 19 -21.9363 2.00000 20 -21.8992 2.00000 21 -21.8917 2.00000 22 -21.8758 2.00000 23 -21.7997 2.00000 24 -21.7443 2.00000 25 -21.5077 2.00000 26 -20.2635 2.00000 27 -19.9297 2.00000 28 -19.8653 2.00000 29 -19.8528 2.00000 30 -19.7732 2.00000 31 -19.7365 2.00000 32 -19.7317 2.00000 33 -19.6921 2.00000 34 -19.6380 2.00000 35 -19.3923 2.00000 36 -18.1511 2.00000 37 -18.0861 2.00000 38 -17.9758 2.00000 39 -17.9262 2.00000 40 -17.7529 2.00000 41 -17.2743 2.00000 42 -17.1314 2.00000 43 -17.1106 2.00000 44 -16.9747 2.00000 45 -16.9029 2.00000 46 -16.8447 2.00000 47 -16.7649 2.00000 48 -16.6914 2.00000 49 -16.5909 2.00000 50 -16.4082 2.00000 51 -16.0176 2.00000 52 -15.9512 2.00000 53 -15.8587 2.00000 54 -15.7545 2.00000 55 -15.6235 2.00000 56 -15.3611 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-7.7052 2.00000 156 -7.6660 2.00000 157 -7.6197 2.00000 158 -7.5701 2.00000 159 -7.5280 2.00000 160 -7.4183 2.00000 161 -7.3890 2.00000 162 -7.3446 2.00000 163 -7.2967 2.00000 164 -7.2145 2.00000 165 -7.1982 2.00000 166 -7.1616 2.00000 167 -7.1369 2.00000 168 -7.1252 2.00000 169 -7.1077 2.00000 170 -7.0895 2.00000 171 -7.0579 2.00000 172 -7.0355 2.00000 173 -7.0220 2.00000 174 -7.0003 2.00000 175 -6.9602 2.00000 176 -6.9347 2.00000 177 -6.9135 2.00000 178 -6.8899 2.00000 179 -6.8534 2.00000 180 -6.8214 2.00000 181 -6.8117 2.00000 182 -6.7946 2.00000 183 -6.7485 2.00000 184 -6.7394 2.00000 185 -6.6893 2.00000 186 -6.6867 2.00000 187 -6.6640 2.00000 188 -6.6388 2.00000 189 -6.5885 2.00000 190 -6.5722 2.00000 191 -6.5253 2.00000 192 -6.4795 2.00000 193 -6.4598 2.00000 194 -6.4396 2.00000 195 -6.3986 2.00000 196 -6.3816 2.00000 197 -6.3774 2.00000 198 -6.3549 2.00000 199 -6.3354 2.00000 200 -6.2939 2.00000 201 -6.2687 2.00000 202 -6.2286 2.00000 203 -6.1938 2.00000 204 -6.1828 2.00000 205 -6.1426 2.00000 206 -6.1270 2.00000 207 -6.1033 2.00000 208 -6.0953 2.00000 209 -6.0519 2.00000 210 -6.0241 2.00000 211 -6.0039 2.00000 212 -5.9936 2.00000 213 -5.9498 2.00000 214 -5.9448 2.00000 215 -5.9177 2.00000 216 -5.9017 2.00000 217 -5.8908 2.00000 218 -5.8695 2.00000 219 -5.8468 2.00000 220 -5.8263 2.00000 221 -5.7982 2.00000 222 -5.7683 2.00000 223 -5.7554 2.00000 224 -5.7126 2.00000 225 -5.6929 2.00000 226 -5.6820 2.00000 227 -5.6369 2.00000 228 -5.6153 2.00000 229 -5.5769 2.00000 230 -5.5515 2.00000 231 -5.5325 2.00000 232 -5.5229 2.00000 233 -5.5175 2.00000 234 -5.4612 2.00000 235 -5.4473 2.00000 236 -5.4011 2.00000 237 -5.3786 2.00000 238 -5.3581 2.00000 239 -5.3288 2.00000 240 -5.3099 2.00000 241 -5.2863 2.00000 242 -5.2554 2.00000 243 -5.2403 2.00000 244 -5.2107 2.00000 245 -5.1917 2.00000 246 -5.1805 2.00000 247 -5.1200 2.00000 248 -5.1019 2.00000 249 -5.0940 2.00000 250 -5.0791 2.00000 251 -5.0545 2.00000 252 -5.0147 2.00000 253 -4.9788 2.00000 254 -4.9653 2.00000 255 -4.9383 2.00000 256 -4.9223 2.00000 257 -4.8545 2.00000 258 -4.8415 2.00000 259 -4.8162 2.00000 260 -4.7845 2.00000 261 -4.7721 2.00000 262 -4.7412 2.00000 263 -4.6941 2.00000 264 -4.6427 2.00000 265 -4.6277 2.00000 266 -4.5618 2.00000 267 -4.4933 2.00000 268 -4.4001 2.00000 269 -4.3426 2.00000 270 -4.3146 2.00000 271 -4.2921 2.00000 272 -4.1493 2.00000 273 -4.1418 2.00000 274 -4.1107 2.00000 275 -4.0831 2.00000 276 -3.9940 2.00000 277 -3.9900 2.00000 278 -3.8687 2.00000 279 -3.8153 2.00000 280 -3.7123 2.00000 281 -3.6085 2.00000 282 -3.5658 2.00000 283 -3.4502 2.00000 284 -3.4411 2.00000 285 -3.4265 2.00000 286 -3.4101 2.00000 287 -3.2726 2.00000 288 -3.1375 2.00000 289 -3.0621 2.00000 290 -2.9878 2.00000 291 -2.9311 2.00000 292 -2.9048 2.00000 293 -2.8707 2.00000 294 -2.8627 2.00000 295 -2.8484 2.00000 296 -2.8113 2.00000 297 -2.7848 2.00000 298 -2.7539 2.00000 299 -2.7413 2.00000 300 -2.6808 2.00000 301 -2.6364 2.00000 302 -2.6310 2.00000 303 -2.6038 2.00000 304 -2.5631 2.00000 305 -2.5156 2.00000 306 -2.4945 2.00000 307 -2.4759 2.00000 308 -2.3915 2.00000 309 -2.3792 2.00000 310 -2.3714 2.00000 311 -2.3568 2.00000 312 -2.3263 2.00000 313 -2.3007 2.00000 314 -2.2939 2.00000 315 -2.2352 2.00000 316 -2.2210 2.00000 317 -2.1907 2.00000 318 -2.0772 2.00000 319 -1.9926 2.00000 320 -1.9391 2.00000 321 -1.9002 2.00000 322 -1.8619 2.00000 323 -1.8489 2.00000 324 -1.8168 2.00000 325 -1.8070 2.00000 326 -1.7933 2.00000 327 -1.7760 2.00000 328 -1.7451 2.00000 329 -1.6883 2.00000 330 -1.6486 2.00000 331 -1.6422 2.00000 332 -1.5670 2.00000 333 -1.5567 2.00000 334 -1.5103 2.00000 335 -1.5040 2.00000 336 -1.4741 2.00000 337 -1.4573 2.00000 338 -1.4176 2.00000 339 -1.4030 2.00000 340 -1.3266 2.00000 341 -1.2153 2.00000 342 -0.9055 2.00247 343 -0.7349 2.04316 344 -0.6598 2.07061 345 -0.5670 1.97637 346 -0.5450 1.90738 347 0.4925 -0.00000 348 0.5979 -0.00000 349 0.7932 -0.00000 350 0.8525 -0.00000 351 1.0228 -0.00000 352 1.1450 -0.00000 353 1.5949 -0.00000 354 1.6130 -0.00000 355 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9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.132 -4.361 -0.451 -0.032 -0.316 -0.105 -0.003 -0.070 -4.361 2.235 0.285 0.053 0.242 0.067 0.003 0.046 -0.451 0.285 1.887 -0.200 0.246 0.204 -0.039 0.035 -0.032 0.053 -0.200 1.398 0.208 -0.039 0.119 0.027 -0.316 0.242 0.246 0.208 1.528 0.035 0.027 0.131 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006 -0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003 -0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3810.70280 127.78784 -2971.05734 -196.19423 2266.38132 1106.84174 Hartree 6004.68514 9669.51466 6532.21929 -320.33005 1160.51392 203.56671 E(xc) -2772.08434 -2773.72286 -2771.72529 0.99378 5.80308 4.85398 Local -10826.26832-18516.59775-12251.37692 543.59127 -3356.08099 -1231.80080 n-local -1259.58085 -1257.80597 -1257.40766 -8.23042 0.20612 -5.07587 augment 137.17678 139.34474 140.92986 -0.36423 2.28007 0.26522 Kinetic 11610.26409 11693.89653 11662.59755 -17.01269 -82.17934 -74.92852 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6959123 -21.7684251 -20.0061311 2.4534356 -3.0758221 3.7224623 in kB -13.4975459 -14.1970216 -13.0476815 1.6000918 -2.0060024 2.4277309 external PRESSURE = -13.5807497 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.490E+02 -.121E+02 -.763E+02 0.526E+02 0.132E+02 0.786E+02 -.354E+01 -.115E+01 -.225E+01 0.379E-03 -.692E-04 -.703E-03 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8.97122 4.08760 1.18364 -0.006779 -0.000043 -0.003722 7.05837 5.27036 2.22949 0.002065 -0.000356 -0.003345 8.49840 4.16029 6.12608 -0.003375 0.001606 0.011567 10.39560 2.91832 5.07084 -0.013180 0.008651 -0.001565 7.26322 9.14478 7.21896 -0.000647 -0.021824 -0.022692 3.15034 6.18807 7.16900 -0.004986 0.024721 0.020561 1.12513 10.19943 9.29071 -0.020735 0.007187 0.001405 13.43223 12.19647 9.93647 -0.025906 0.003842 -0.012725 3.59092 0.32383 11.53727 0.006985 -0.024448 -0.009616 4.75898 11.74038 11.03275 0.011065 -0.001770 0.000898 13.22973 3.38176 11.21530 0.006120 -0.021164 -0.022427 11.51102 3.44456 9.42150 -0.012928 -0.001570 0.002008 1.17821 5.03447 6.92452 -0.000306 0.000315 -0.008565 2.91200 4.42620 8.57966 0.001290 -0.004780 -0.005084 11.82606 7.32625 3.72028 -0.013525 0.012489 0.000138 9.73852 8.46604 8.21530 0.004619 -0.015168 0.005263 7.80013 10.70584 2.45010 -0.016217 0.020424 -0.003844 6.37274 12.60246 1.72978 -0.008711 0.001242 -0.013822 7.85644 1.43124 5.00175 0.017247 -0.026063 -0.002966 9.29385 13.06507 5.72984 0.014172 -0.007414 0.023580 4.00586 2.71693 3.03735 0.005892 -0.000009 0.012498 2.83482 3.46535 0.96027 0.015999 0.000141 0.006573 5.88085 1.54960 12.05073 -0.000667 0.000045 -0.012249 7.06891 0.86955 0.62334 -0.006148 -0.000489 -0.004454 11.27742 6.66666 10.34208 -0.012592 -0.005480 -0.014931 3.76134 2.88993 12.19952 -0.004426 -0.006107 -0.002696 ----------------------------------------------------------------------------------- total drift: -0.032237 -0.039901 0.037670 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6199853115 eV energy without entropy= -1428.6687637191 energy(sigma->0) = -1428.63624478 d Force = 0.1239966E-01[ 0.290E-04, 0.248E-01] d Energy = 0.1232242E-01 0.772E-04 d Force = 0.2687808E+02[ 0.268E+02, 0.269E+02] d Ewald = 0.2687805E+02 0.306E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1126468E-02 (-0.4383631E-01) number of electron 692.0000071 magnetization augmentation part 29.4980807 magnetization free energy = -0.142862111219E+04 energy without entropy= -0.142866988031E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.9420440E-03 (-0.1187385E-02) number of electron 692.0000071 magnetization augmentation part 29.4980310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9028 0.9028 free energy = -0.142862205423E+04 energy without entropy= -0.142867072221E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.7359399E-04 (-0.4159377E-04) number of electron 692.0000071 magnetization augmentation part 29.4986099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3629 1.0398 1.6861 free energy = -0.142862198064E+04 energy without entropy= -0.142867062949E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.2331342E-04 (-0.1473900E-04) number of electron 692.0000071 magnetization augmentation part 29.4982377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3608 2.2286 0.9268 0.9268 free energy = -0.142862195733E+04 energy without entropy= -0.142867055656E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 5) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.6643168E-06 (-0.2907081E-05) number of electron 692.0000071 magnetization augmentation part 29.4982377 magnetization free energy = -0.142862195666E+04 energy without entropy= -0.142867048590E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1505 2 -55.2384 3 -55.2576 4 -57.1678 5 -55.1027 6 -55.3051 7 -55.3219 8 -55.2060 9 -57.2412 10 -57.2622 11 -55.3600 12 -54.4410 13 -54.3212 14 -55.8782 15 -54.3786 16 -54.4935 17 -55.7008 18 -54.2790 19 -54.3800 20 -55.4315 21 -54.4305 22 -54.2700 23 -57.4411 24 -55.5490 25 -55.5466 26 -57.4809 27 -55.4464 28 -55.5532 29 -55.5202 30 -55.3677 31 -57.4116 32 -57.4646 33 -55.3407 34 -54.1374 35 -54.0875 36 -55.4453 37 -53.9013 38 -54.1614 39 -55.5887 40 -54.1559 41 -54.3219 42 -55.2691 43 -54.2823 44 -54.1402 45 -57.3182 46 -55.3453 47 -55.4254 48 -57.3072 49 -55.2948 50 -55.4964 51 -55.2696 52 -55.2144 53 -56.9585 54 -57.5145 55 -55.3911 56 -54.2227 57 -54.3092 58 -55.7182 59 -54.1971 60 -54.2921 61 -55.9956 62 -54.4002 63 -54.5764 64 -55.4255 65 -54.6834 66 -54.5264 67 -57.2330 68 -55.4120 69 -55.4119 70 -57.2972 71 -55.2531 72 -55.3569 73 -55.4052 74 -55.3334 75 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-------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3809.10649 129.37353 -2968.99269 -197.06694 2267.97364 1107.53181 Hartree 6005.97651 9671.36966 6533.63336 -320.24476 1160.56340 204.12517 E(xc) -2772.15486 -2773.80696 -2771.79251 0.99075 5.80760 4.85487 Local -10829.18037-18520.12594-12254.66299 544.16968 -3357.39431 -1233.09037 n-local -1259.65510 -1257.97791 -1257.52126 -8.21628 0.16196 -5.06626 augment 137.15545 139.34901 140.90146 -0.36073 2.27378 0.26345 Kinetic 11610.33058 11695.10755 11662.62962 -16.87732 -82.18577 -74.90656 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.8198885 -20.8966605 -19.9906362 2.3943911 -2.7997011 3.7121178 in kB -13.5784011 -13.6284706 -13.0375760 1.5615839 -1.8259207 2.4209844 external PRESSURE = -13.4148159 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are 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11.85784 10.73908 0.001837 0.002684 -0.003274 1.49208 3.66171 10.05514 0.007354 -0.005584 0.000473 0.09302 3.07903 10.20551 -0.005081 -0.013428 -0.033878 12.56771 3.61062 9.21612 -0.012166 -0.014715 0.007734 12.96366 4.33090 8.13999 0.005003 -0.010581 0.007135 0.90292 4.55422 7.86427 0.030950 0.005896 -0.008711 1.85882 4.20882 8.75745 -0.002982 -0.005324 -0.022177 11.07725 5.90379 7.92934 0.009683 0.016004 -0.014470 10.87100 7.03383 7.01410 0.012180 -0.028940 0.006174 11.51568 6.74804 5.80107 -0.008241 -0.001281 0.036625 12.30224 5.49948 5.98897 0.003120 0.010898 0.007421 11.39037 7.57744 4.68841 -0.010002 0.022827 -0.013555 10.63302 8.72723 4.90173 -0.011786 0.005595 0.026620 10.11086 9.05888 6.15434 -0.011578 0.025356 -0.033826 10.18916 8.21875 7.25402 0.000845 0.005571 -0.012778 9.33615 10.31284 6.02997 0.030294 -0.043937 -0.008859 10.10061 9.71656 3.92425 0.021888 -0.021683 -0.033214 8.61783 11.75378 4.14876 -0.004517 0.005216 -0.007359 7.82147 11.64550 3.00367 0.006092 -0.007669 0.010962 7.02746 12.71758 2.59195 0.012644 -0.010715 0.006136 7.03103 0.36753 3.33703 -0.013511 0.035367 0.005082 7.87146 0.49192 4.44916 0.000771 -0.027102 -0.017362 8.66388 12.96756 4.84930 0.007995 -0.020161 0.007165 5.58309 1.73595 1.94454 -0.020637 0.000378 -0.024877 4.39615 2.46806 2.04965 0.001237 -0.005563 0.000536 3.75493 2.88182 0.88420 0.010329 -0.003259 0.008339 4.27924 2.56211 13.09874 0.006415 -0.006947 0.016570 5.46209 1.82757 13.01797 0.001748 -0.005391 -0.001758 6.13310 1.42169 0.70012 -0.009131 -0.005521 -0.004570 12.06227 6.91972 10.95123 -0.006406 -0.017602 0.004847 3.39827 8.53297 1.83724 -0.014347 0.004489 -0.009222 6.18531 2.16133 8.83256 0.011267 0.021259 0.021188 8.40574 7.47727 12.35761 -0.009217 -0.009172 -0.037124 13.38973 13.08080 4.39470 -0.018535 -0.012842 -0.001977 12.28225 1.06115 10.90231 -0.010309 -0.005938 -0.000564 6.72180 5.66087 4.89872 0.023669 0.040314 0.020692 3.76575 9.71648 9.48016 0.009569 0.006199 -0.016602 12.04594 5.06704 7.33610 -0.024734 0.043515 -0.008109 9.31298 10.63078 4.66702 -0.008138 0.006544 0.039037 3.78413 11.15608 6.71687 0.005991 0.066691 0.062480 12.17976 4.90493 12.10946 -0.002768 -0.069479 0.016907 12.53008 9.02277 10.07687 -0.000298 0.018817 -0.016501 3.10003 6.28174 2.43855 0.001336 0.007006 0.016414 3.31917 10.53117 0.60634 0.006619 0.054964 -0.019574 12.25283 11.52774 12.64303 -0.003675 -0.012366 -0.010388 7.76212 1.06377 10.18289 0.028109 -0.010874 0.033642 4.79758 3.84096 7.97619 0.019016 -0.018848 0.018151 9.75952 5.77727 13.28075 -0.012291 0.022011 -0.009976 6.48853 8.45148 11.39969 -0.044037 0.032035 -0.032515 10.93317 2.78475 2.61412 -0.010215 0.008207 0.006251 11.95220 11.34864 5.05084 -0.033646 -0.052026 -0.009509 1.49945 1.27466 4.57747 -0.004242 -0.011451 0.002019 10.35229 13.38068 10.31341 -0.001805 -0.007388 0.012465 2.25380 3.73718 11.02597 -0.002415 -0.018384 -0.011337 1.23354 1.01118 10.83626 0.023315 -0.017512 -0.005729 4.71373 4.45927 5.12134 0.005393 0.041956 0.018848 8.18080 7.47641 4.87246 -0.021722 -0.017190 0.008929 2.02848 8.14382 9.15538 -0.006580 0.018613 0.010473 5.93591 10.64502 9.38476 -0.008044 -0.016931 -0.014419 6.20305 1.44205 3.14538 0.039592 -0.036714 0.045337 10.52360 5.69475 9.00724 -0.010107 0.012143 0.013846 13.05264 4.93400 5.21352 -0.012448 0.016578 -0.017342 8.78189 10.93202 6.93398 -0.013727 0.003958 0.034277 10.24236 9.73471 2.71632 -0.000641 0.006257 0.012774 1.34780 9.95348 11.92023 -0.007612 0.012166 -0.014224 1.04471 5.30389 0.46379 0.010155 -0.019111 0.023957 5.22732 10.41244 2.41196 0.003984 -0.002353 -0.009303 5.38114 11.67729 4.54265 0.010675 0.002116 -0.009709 2.21800 9.25787 6.19009 -0.003591 0.009523 0.016689 2.07725 7.98190 4.06117 -0.000981 0.009624 0.018780 6.49559 11.63178 6.70463 0.017850 0.014220 0.009402 7.51790 0.08832 7.70694 0.010588 0.004078 0.010717 3.60990 1.72807 8.49313 -0.019127 -0.001051 -0.000756 2.58164 13.21625 7.49552 -0.002925 0.007781 0.003391 5.37327 6.21759 9.68903 -0.015129 -0.008162 -0.025888 8.93458 3.32328 11.85805 0.023641 0.008235 0.027316 10.29096 7.73846 0.77347 0.008008 -0.012208 0.009703 12.03179 9.47926 0.84692 -0.002265 -0.001389 0.005747 10.14302 11.53561 11.04554 -0.010411 -0.010352 -0.006130 8.40536 9.78795 10.93829 -0.008214 -0.013680 -0.016714 1.24685 11.90561 0.10352 -0.003191 -0.004650 0.003340 1.81028 12.59876 2.42240 -0.003134 -0.000170 -0.005348 11.07692 13.13264 3.24870 0.002075 0.001575 -0.002460 10.51575 12.33931 0.97740 -0.000015 0.001746 0.002178 1.47262 1.84229 7.60691 0.008844 0.004312 -0.011567 10.92806 12.28724 7.70854 -0.005187 -0.002920 0.007975 9.80824 1.12090 11.93997 -0.006554 -0.001976 -0.000782 9.16247 1.90134 0.71177 -0.004741 -0.000082 -0.003316 13.28601 2.69509 1.64269 -0.002683 -0.003133 -0.003549 0.48682 1.86601 12.88587 -0.000569 -0.001712 -0.000615 8.97096 4.08755 1.18366 -0.009058 0.001690 -0.003127 7.05867 5.27018 2.22942 -0.004413 0.005295 -0.005246 8.49828 4.16033 6.12635 -0.001780 0.001307 0.003093 10.39488 2.91883 5.07068 -0.007535 0.004310 0.000153 7.26281 9.14355 7.21799 0.016642 -0.001596 -0.014936 3.15048 6.18940 7.16991 -0.020599 0.006313 0.014668 1.12449 10.20035 9.29107 -0.021715 -0.005209 -0.003821 13.43174 12.19663 9.93602 -0.019664 -0.001119 -0.013007 3.59111 0.32233 11.53663 0.010024 -0.016226 -0.005107 4.75894 11.74040 11.03268 0.015723 -0.004146 0.000967 13.23000 3.38083 11.21435 0.001548 -0.016482 -0.008143 11.51070 3.44458 9.42153 0.005794 -0.000612 -0.002531 1.17815 5.03439 6.92431 -0.008850 -0.007481 0.010103 2.91200 4.42597 8.57950 -0.021951 -0.009533 -0.003133 11.82529 7.32690 3.72065 -0.002222 0.004757 -0.019185 9.73895 8.46526 8.21510 -0.010290 -0.003384 0.031433 7.79936 10.70737 2.45019 -0.010093 -0.007288 -0.011660 6.37274 12.60263 1.72970 -0.002743 -0.005994 -0.010837 7.85726 1.42957 5.00138 0.016499 -0.006421 0.008337 9.29407 13.06466 5.73030 0.015518 -0.005980 0.025156 4.00621 2.71688 3.03768 0.011390 -0.002847 0.008205 2.83563 3.46528 0.96052 0.014814 0.001055 0.011408 5.88067 1.54970 12.05043 -0.003429 0.001929 -0.002710 7.06842 0.86968 0.62320 0.011345 -0.010928 -0.007613 11.27704 6.66655 10.34156 0.028655 0.007032 0.017098 3.76133 2.88955 12.19958 -0.009492 -0.002064 -0.006169 ----------------------------------------------------------------------------------- total drift: -0.037645 -0.039964 0.044123 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6219566608 eV energy without entropy= -1428.6704858959 energy(sigma->0) = -1428.63813307 d Force = 0.1955444E-02[-0.284E-03, 0.419E-02] d Energy = 0.1971349E-02-0.159E-04 d Force =-0.5246685E+01[-0.526E+01,-0.524E+01] d Ewald =-0.5246683E+01-0.189E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001971 1 .order -0.001955 -0.004194 0.000284 (g-gl).g = 0.687E-02 g.g = 0.673E-02 gl.gl = 0.319E-01 g(Force) = 0.673E-02 g(Stress)= 0.000E+00 ortho =-0.645E-04 gamma = 0.21529 trial = 0.62484 opt step = 0.58527 (harmonic = 0.58527) maximal distance =0.00189742 next E = -1428.621950 (d E = -0.00196) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4616129E-05 (-0.1757044E-03) number of electron 692.0000071 magnetization augmentation part 29.4982778 magnetization free energy = -0.142862196194E+04 energy without entropy= -0.142867044765E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.2055400E-05 (-0.4389825E-05) number of electron 692.0000071 magnetization augmentation part 29.4982778 magnetization free energy = -0.142862196400E+04 energy without entropy= -0.142867042355E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1504 2 -55.2384 3 -55.2575 4 -57.1679 5 -55.1027 6 -55.3051 7 -55.3219 8 -55.2060 9 -57.2415 10 -57.2623 11 -55.3608 12 -54.4415 13 -54.3220 14 -55.8784 15 -54.3793 16 -54.4940 17 -55.7011 18 -54.2791 19 -54.3801 20 -55.4315 21 -54.4306 22 -54.2702 23 -57.4409 24 -55.5492 25 -55.5469 26 -57.4811 27 -55.4466 28 -55.5535 29 -55.5204 30 -55.3679 31 -57.4118 32 -57.4641 33 -55.3404 34 -54.1374 35 -54.0873 36 -55.4452 37 -53.9011 38 -54.1613 39 -55.5884 40 -54.1557 41 -54.3217 42 -55.2688 43 -54.2821 44 -54.1399 45 -57.3178 46 -55.3454 47 -55.4254 48 -57.3071 49 -55.2949 50 -55.4965 51 -55.2697 52 -55.2144 53 -56.9586 54 -57.5149 55 -55.3909 56 -54.2225 57 -54.3089 58 -55.7179 59 -54.1968 60 -54.2919 61 -55.9954 62 -54.4000 63 -54.5762 64 -55.4253 65 -54.6833 66 -54.5262 67 -57.2328 68 -55.4121 69 -55.4121 70 -57.2971 71 -55.2533 72 -55.3572 73 -55.4054 74 -55.3336 75 -57.3456 76 -57.1926 77 -55.3408 78 -54.1963 79 -54.2478 80 -55.7759 81 -54.1633 82 -54.2162 83 -56.4646 84 -55.0545 85 -55.0453 86 -56.0606 87 -55.1928 88 -54.6332 89 -57.8827 90 -55.6172 91 -55.6238 92 -57.7337 93 -55.4290 94 -55.4599 95 -55.4399 96 -55.4156 97 -57.3664 98 -57.3100 99 -55.4748 100 -54.5625 101 -54.4515 102 -55.8813 103 -54.3353 104 -54.5429 105 -55.4763 106 -53.8051 107 -53.8647 108 -53.6656 109 -53.9926 110 -54.0562 111 -70.2744 112 -70.6197 113 -70.9205 114 -70.8781 115 -70.6970 116 -70.5770 117 -70.6109 118 -70.7127 119 -71.1958 120 -70.8103 121 -77.2688 122 -75.8447 123 -75.8104 124 -75.9397 125 -76.0005 126 -76.8679 127 -76.1087 128 -76.1922 129 -76.1444 130 -76.1658 131 -77.3128 132 -76.0980 133 -75.9387 134 -75.5410 135 -75.7684 136 -77.1968 137 -75.8548 138 -76.0259 139 -76.0251 140 -75.8929 141 -77.1399 142 -76.6985 143 -76.4519 144 -76.0775 145 -75.9916 146 -37.9673 147 -38.1166 148 -37.6255 149 -37.6360 150 -37.7564 151 -37.7692 152 -37.4934 153 -37.5188 154 -37.7599 155 -37.6619 156 -38.4134 157 -38.2245 158 -37.2943 159 -37.4208 160 -36.9700 161 -37.2881 162 -37.3421 163 -37.4316 164 -37.5870 165 -37.4501 166 -38.2969 167 -38.1288 168 -37.2606 169 -37.7291 170 -37.4211 171 -37.4487 172 -37.6307 173 -37.7327 174 -38.0413 175 -37.8755 176 -38.1893 177 -38.2746 178 -37.2879 179 -37.6919 180 -37.3870 181 -37.2205 182 -37.8785 183 -38.1141 184 -38.1862 185 -37.7465 186 -38.3367 187 -38.3752 188 -37.7149 189 -37.7612 190 -37.6141 191 -37.8291 192 -36.8979 193 -37.0519 194 -37.3485 195 -37.5890 196 -39.8528 197 -36.8314 E-fermi : -0.4073 XC(G=0): -7.3492 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9891 2.00000 2 -22.6494 2.00000 3 -22.6469 2.00000 4 -22.6235 2.00000 5 -22.6229 2.00000 6 -22.5746 2.00000 7 -22.5541 2.00000 8 -22.5371 2.00000 9 -22.4691 2.00000 10 -22.4481 2.00000 11 -22.4001 2.00000 12 -22.3977 2.00000 13 -22.3541 2.00000 14 -22.2822 2.00000 15 -22.2296 2.00000 16 -22.1083 2.00000 17 -22.0917 2.00000 18 -21.9857 2.00000 19 -21.9314 2.00000 20 -21.8934 2.00000 21 -21.8878 2.00000 22 -21.8593 2.00000 23 -21.7995 2.00000 24 -21.7428 2.00000 25 -21.5009 2.00000 26 -20.2635 2.00000 27 -19.9351 2.00000 28 -19.8706 2.00000 29 -19.8626 2.00000 30 -19.7728 2.00000 31 -19.7348 2.00000 32 -19.7271 2.00000 33 -19.6913 2.00000 34 -19.6453 2.00000 35 -19.3838 2.00000 36 -18.1534 2.00000 37 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9.42152 0.004695 -0.000651 -0.002240 1.17815 5.03439 6.92432 -0.008328 -0.006943 0.008830 2.91200 4.42598 8.57951 -0.020548 -0.009232 -0.003263 11.82534 7.32686 3.72063 -0.002878 0.005209 -0.018094 9.73893 8.46531 8.21511 -0.009404 -0.004093 0.029939 7.79941 10.70727 2.45019 -0.010484 -0.005642 -0.011208 6.37274 12.60262 1.72970 -0.003041 -0.005563 -0.010933 7.85720 1.42968 5.00140 0.016551 -0.007684 0.007624 9.29406 13.06468 5.73027 0.015454 -0.006031 0.025078 4.00619 2.71688 3.03766 0.011008 -0.002644 0.008599 2.83558 3.46528 0.96050 0.014831 0.001036 0.011170 5.88068 1.54969 12.05045 -0.003212 0.001799 -0.003338 7.06845 0.86967 0.62321 0.010387 -0.010350 -0.007449 11.27706 6.66656 10.34159 0.025717 0.006151 0.014849 3.76133 2.88957 12.19957 -0.009259 -0.002237 -0.006018 ----------------------------------------------------------------------------------- total drift: -0.034912 -0.039719 0.040266 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6219639967 eV energy without entropy= -1428.6704235500 energy(sigma->0) = -1428.63811718 d Force = 0.8273408E-05[-0.141E-05, 0.180E-04] d Energy = 0.7335846E-05 0.938E-06 d Force = 0.3328249E+00[ 0.333E+00, 0.333E+00] d Ewald = 0.3328249E+00 0.565E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1100492E-02 (-0.2468999E-01) number of electron 692.0000074 magnetization augmentation part 29.4980437 magnetization free energy = -0.142862306243E+04 energy without entropy= -0.142867153409E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.5000784E-03 (-0.6117201E-03) number of electron 692.0000074 magnetization augmentation part 29.4989432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8731 0.8731 free energy = -0.142862356251E+04 energy without entropy= -0.142867198495E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.3401022E-04 (-0.1870762E-04) number of electron 692.0000074 magnetization augmentation part 29.4988571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 0.9807 1.7768 free energy = -0.142862352850E+04 energy without entropy= -0.142867198621E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) : 0.9301737E-05 (-0.8432204E-05) number of electron 692.0000074 magnetization augmentation part 29.4988571 magnetization free energy = -0.142862351920E+04 energy without entropy= -0.142867194294E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1518 2 -55.2402 3 -55.2585 4 -57.1707 5 -55.1029 6 -55.3066 7 -55.3226 8 -55.2061 9 -57.2453 10 -57.2635 11 -55.3624 12 -54.4430 13 -54.3234 14 -55.8794 15 -54.3816 16 -54.4953 17 -55.6995 18 -54.2764 19 -54.3779 20 -55.4299 21 -54.4287 22 -54.2679 23 -57.4394 24 -55.5490 25 -55.5453 26 -57.4834 27 -55.4460 28 -55.5539 29 -55.5192 30 -55.3673 31 -57.4144 32 -57.4628 33 -55.3409 34 -54.1375 35 -54.0878 36 -55.4448 37 -53.9006 38 -54.1606 39 -55.5885 40 -54.1554 41 -54.3217 42 -55.2692 43 -54.2818 44 -54.1401 45 -57.3177 46 -55.3464 47 -55.4257 48 -57.3095 49 -55.2948 50 -55.4965 51 -55.2693 52 -55.2143 53 -56.9581 54 -57.5156 55 -55.3914 56 -54.2225 57 -54.3093 58 -55.7182 59 -54.1970 60 -54.2924 61 -55.9949 62 -54.3998 63 -54.5755 64 -55.4237 65 -54.6821 66 -54.5250 67 -57.2328 68 -55.4105 69 -55.4099 70 -57.2973 71 -55.2511 72 -55.3557 73 -55.4038 74 -55.3320 75 -57.3461 76 -57.1914 77 -55.3397 78 -54.1951 79 -54.2481 80 -55.7761 81 -54.1626 82 -54.2155 83 -56.4647 84 -55.0538 85 -55.0459 86 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-196.93468 2266.87530 1107.90324 Hartree 6007.21161 9672.92477 6533.30016 -320.27275 1159.81865 204.04074 E(xc) -2772.17175 -2773.83351 -2771.81141 0.99103 5.80520 4.85676 Local -10831.94076-18522.96983-12253.98943 544.11372 -3355.58327 -1233.29201 n-local -1259.68076 -1258.01912 -1257.53735 -8.22342 0.14969 -5.07831 augment 137.13949 139.35147 140.88524 -0.36117 2.27152 0.26574 Kinetic 11610.22783 11695.75993 11662.54342 -16.86993 -81.96387 -74.93733 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.8108918 -20.5393623 -20.0389757 2.4428030 -2.6267748 3.7588374 in kB -13.5725336 -13.3954464 -13.0691022 1.5931574 -1.7131408 2.4514542 external PRESSURE = -13.3456941 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal 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2.88932 12.19950 -0.005568 -0.003812 0.004158 ----------------------------------------------------------------------------------- total drift: -0.031722 -0.051840 0.041121 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6235191996 eV energy without entropy= -1428.6719429362 energy(sigma->0) = -1428.63966045 d Force = 0.1538290E-02[ 0.648E-03, 0.243E-02] d Energy = 0.1555203E-02-0.169E-04 d Force =-0.2836107E+01[-0.284E+01,-0.283E+01] d Ewald =-0.2836106E+01-0.437E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001555 1 .order -0.001538 -0.002429 -0.000648 (g-gl).g = 0.692E-02 g.g = 0.701E-02 gl.gl = 0.673E-02 g(Force) = 0.701E-02 g(Stress)= 0.000E+00 ortho = 0.356E-04 gamma = 1.02929 trial = 0.34473 opt step = 0.47019 (harmonic = 0.47019) maximal distance =0.00179699 next E = -1428.623620 (d E = -0.00166) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.6746647E-04 (-0.3272323E-02) number of electron 692.0000076 magnetization augmentation part 29.4986229 magnetization free energy = -0.142862359597E+04 energy without entropy= -0.142867204962E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.6630026E-04 (-0.8109128E-04) number of electron 692.0000076 magnetization augmentation part 29.4989577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8989 0.8989 free energy = -0.142862366227E+04 energy without entropy= -0.142867207486E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4507106E-05 (-0.2266403E-05) number of electron 692.0000076 magnetization augmentation part 29.4989577 magnetization free energy = -0.142862365776E+04 energy without entropy= -0.142867208863E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1508 2 -55.2412 3 -55.2592 4 -57.1710 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0.005018 0.000164 -0.004133 5.41144 5.40933 5.40992 0.024051 0.049267 0.022586 5.13576 6.55353 6.35725 -0.002952 -0.001488 0.005620 6.24476 7.40814 6.34457 0.004905 -0.014320 -0.012077 7.18827 6.91704 5.31517 -0.043758 -0.033902 0.014782 6.39038 8.49031 7.20972 -0.018691 0.015979 0.022312 5.32169 8.70137 8.07084 0.004241 0.015012 -0.001782 4.16763 7.91675 8.03359 -0.000366 0.014756 0.003567 4.04357 6.81025 7.18835 0.006804 -0.008025 -0.010451 3.16540 8.54618 8.94322 0.013801 0.009406 -0.009344 5.12357 9.80491 9.04432 -0.007907 -0.016365 -0.018085 3.06355 10.84464 10.01555 -0.027495 0.003651 -0.011011 1.69903 11.00245 9.74693 0.000244 -0.018215 -0.012237 1.02993 12.17340 10.09558 -0.018244 0.022381 -0.003563 1.73202 13.25649 10.63323 0.014654 -0.005773 -0.004084 3.06230 13.05604 11.02106 -0.018182 0.016846 -0.009773 3.71989 11.85733 10.73856 0.005615 -0.006582 -0.006872 1.49217 3.66077 10.05481 0.000029 0.007504 -0.014409 0.09326 3.07897 10.20435 -0.010454 -0.035410 -0.015380 12.56757 3.61003 9.21560 -0.011336 -0.008014 0.009536 12.96354 4.33094 8.14011 0.002555 -0.003540 -0.007122 0.90272 4.55420 7.86421 0.019327 0.003111 -0.010156 1.85829 4.20830 8.75706 0.020912 -0.007328 -0.011237 11.07753 5.90410 7.92951 -0.014373 0.023478 0.014596 10.87087 7.03409 7.01418 0.006819 -0.018893 0.011670 11.51546 6.74875 5.80150 -0.003272 0.003212 0.008515 12.30204 5.50047 5.98915 0.005365 0.009063 -0.002090 11.39000 7.57814 4.68812 -0.003148 -0.000791 0.012865 10.63278 8.72729 4.90174 -0.011207 0.011955 0.007777 10.11038 9.05906 6.15381 0.000374 -0.001723 0.002009 10.18894 8.21908 7.25392 -0.001498 0.002421 -0.011183 9.33662 10.31215 6.03002 -0.011202 0.005374 0.036520 10.10084 9.71657 3.92394 0.017151 -0.024662 0.016848 8.61843 11.75301 4.14958 -0.013400 0.005273 -0.020499 7.82192 11.64537 3.00460 -0.001361 -0.007688 -0.001379 7.02794 12.71700 2.59211 -0.008500 0.012467 -0.005691 7.03088 0.36767 3.33659 0.016620 -0.000468 0.028305 7.87193 0.49051 4.44882 -0.003679 -0.005514 -0.012279 8.66438 12.96638 4.84971 0.011127 0.001565 0.019902 5.58289 1.73509 1.94440 -0.002348 0.000167 -0.002836 4.39686 2.46752 2.05001 -0.019656 0.004996 0.008714 3.75567 2.88158 0.88484 0.001974 -0.001148 -0.002936 4.27931 2.56191 13.09906 -0.003955 -0.000097 0.005997 5.46193 1.82749 13.01796 0.009948 -0.012122 -0.006641 6.13289 1.42131 0.70007 -0.003630 -0.010895 -0.008518 12.06251 6.91953 10.95162 -0.003716 -0.006657 0.001256 3.39788 8.53306 1.83701 -0.006225 0.010693 0.018950 6.18552 2.16184 8.83319 -0.003150 0.015908 0.007605 8.40630 7.47680 12.35587 -0.001751 -0.010344 -0.024481 13.38957 13.08088 4.39464 -0.012631 -0.009033 0.004494 12.28217 1.06156 10.90201 -0.002043 -0.005824 0.008120 6.72176 5.66122 4.89963 0.039627 0.029259 0.005321 3.76569 9.71674 9.47919 0.001595 0.000528 -0.011822 12.04619 5.06812 7.33642 -0.017741 0.028399 -0.001123 9.31341 10.63048 4.66742 -0.011767 0.005414 0.038942 3.78393 11.15736 6.71702 0.000611 0.029084 0.024673 12.18001 4.90333 12.10959 0.034600 0.024797 -0.000179 12.52969 9.02306 10.07601 0.001568 0.007399 -0.005679 3.10050 6.28225 2.43992 0.006489 -0.023081 0.040209 3.31913 10.53215 0.60574 -0.012759 -0.016775 -0.009347 12.25325 11.52742 12.64291 -0.019065 -0.021805 -0.001761 7.76295 1.06469 10.18445 -0.000644 0.031878 0.015010 4.79731 3.84043 7.97593 -0.040061 0.003953 -0.038730 9.75993 5.77827 13.28116 0.031175 0.004123 0.024135 6.48757 8.45084 11.39832 0.027753 -0.058837 -0.015585 10.93296 2.78499 2.61414 -0.009076 0.005487 -0.002231 11.95158 11.34771 5.05075 0.024936 0.049244 0.016723 1.49970 1.27441 4.57710 0.028499 0.016819 -0.018835 10.35241 13.38044 10.31424 0.009818 -0.004170 0.008907 2.25380 3.73641 11.02556 0.002566 -0.021648 -0.006737 1.23327 1.01140 10.83536 0.038229 -0.026450 0.002470 4.71346 4.46059 5.12193 -0.053570 -0.043927 -0.006656 8.18117 7.47609 4.87212 0.031949 0.014566 -0.013459 2.02780 8.14488 9.15614 -0.040259 0.002536 0.014375 5.93609 10.64444 9.38403 0.021122 0.017091 -0.001200 6.20320 1.44172 3.14602 0.027145 -0.027281 0.020650 10.52313 5.69553 9.00775 0.009826 0.013049 -0.017620 13.05172 4.93507 5.21284 -0.011427 0.014113 -0.009858 8.78198 10.93109 6.93537 0.015346 -0.025534 -0.020095 10.24245 9.73491 2.71665 0.004200 0.007641 -0.032594 1.34715 9.95265 11.91989 -0.002314 0.012760 -0.009664 1.04556 5.30489 0.46424 0.005276 -0.022581 0.021414 5.22734 10.41218 2.41159 -0.002475 -0.003020 0.003236 5.38125 11.67682 4.54205 0.009681 0.004145 -0.005092 2.21797 9.25843 6.19082 0.001723 0.013074 0.011707 2.07780 7.98308 4.06217 -0.006006 0.004672 0.019441 6.49622 11.63313 6.70539 0.013972 0.018006 0.010778 7.51834 0.08841 7.70744 0.006617 0.005089 0.011571 3.60921 1.72720 8.49268 -0.015811 0.006081 0.003953 2.58130 13.21660 7.49570 0.006972 0.012008 0.004963 5.37330 6.21609 9.68802 -0.015453 0.002980 -0.022380 8.93482 3.32494 11.85907 0.021149 -0.003140 0.020956 10.29162 7.73886 0.77336 0.002986 -0.016442 0.007510 12.03191 9.47939 0.84721 -0.015561 -0.005884 -0.001761 10.14252 11.53428 11.04580 -0.010056 -0.006321 -0.008286 8.40508 9.78727 10.93762 -0.006043 -0.014216 -0.016455 1.24685 11.90536 0.10369 -0.004769 -0.005247 0.002577 1.81016 12.59873 2.42215 0.001391 -0.000348 -0.006023 11.07692 13.13269 3.24859 0.001693 0.003226 -0.000518 10.51568 12.33937 0.97744 -0.001791 0.001951 0.001792 1.47243 1.84199 7.60617 0.017169 0.012227 -0.005789 10.92829 12.28757 7.70902 0.000600 0.000937 0.007722 9.80795 1.12086 11.94010 -0.003760 -0.001560 -0.001034 9.16214 1.90137 0.71165 -0.003499 -0.000890 -0.004163 13.28593 2.69492 1.64246 -0.004189 -0.002628 -0.001608 0.48678 1.86589 12.88582 -0.001360 -0.000484 0.002272 8.97057 4.08756 1.18360 -0.010570 0.002644 -0.005921 7.05879 5.27016 2.22926 -0.008676 0.010516 -0.005873 8.49815 4.16040 6.12662 0.000711 0.001152 0.000576 10.39419 2.91930 5.07056 -0.003402 0.001196 0.000364 7.26287 9.14262 7.21694 0.015071 0.005829 -0.006861 3.15013 6.19051 7.17089 -0.021590 -0.000556 0.009869 1.12354 10.20090 9.29125 -0.015184 -0.004920 -0.003207 13.43093 12.19672 9.93540 0.001244 -0.006387 -0.010686 3.59147 0.32087 11.53605 0.006677 -0.015122 -0.006324 4.75926 11.74033 11.03265 0.006564 -0.003791 -0.001910 13.23024 3.37978 11.21346 0.000382 -0.011849 -0.007391 11.51057 3.44457 9.42149 0.005915 -0.002164 -0.002251 1.17791 5.03418 6.92435 -0.007596 -0.003355 0.004951 2.91154 4.42559 8.57931 -0.024499 -0.009914 -0.004712 11.82467 7.32748 3.72050 0.000789 0.003121 -0.023825 9.73905 8.46462 8.21563 -0.009426 0.001202 0.022009 7.79858 10.70833 2.45001 -0.004082 -0.021756 -0.011051 6.37267 12.60262 1.72939 0.012410 -0.011855 0.004364 7.85821 1.42821 5.00129 0.016060 -0.009355 0.006962 9.29458 13.06423 5.73119 0.006301 -0.008169 0.012321 4.00671 2.71678 3.03811 0.016442 -0.006044 0.001836 2.83655 3.46525 0.96095 0.012779 0.002360 0.014261 5.88047 1.54981 12.05015 -0.004882 0.002699 0.003179 7.06831 0.86954 0.62293 0.011611 -0.011866 -0.007196 11.27735 6.66661 10.34153 0.030616 0.003191 0.020940 3.76110 2.88922 12.19948 -0.004035 -0.004609 0.008127 ----------------------------------------------------------------------------------- total drift: -0.034181 -0.046112 0.039627 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6236577609 eV energy without entropy= -1428.6720886268 energy(sigma->0) = -1428.63980138 d Force = 0.1326146E-03[ 0.294E-04, 0.236E-03] d Energy = 0.1385614E-03-0.595E-05 d Force =-0.1033694E+01[-0.103E+01,-0.103E+01] d Ewald =-0.1033695E+01 0.388E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.7845896E-03 (-0.2713163E-01) number of electron 692.0000079 magnetization augmentation part 29.4979730 magnetization free energy = -0.142862444686E+04 energy without entropy= -0.142867288155E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.5558878E-03 (-0.6718407E-03) number of electron 692.0000079 magnetization augmentation part 29.4988292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9245 0.9245 free energy = -0.142862500275E+04 energy without entropy= -0.142867344575E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.2709990E-04 (-0.2075760E-04) number of electron 692.0000079 magnetization augmentation part 29.4984073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3721 1.0082 1.7361 free energy = -0.142862497565E+04 energy without entropy= -0.142867341883E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 4) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) : 0.1893677E-05 (-0.6305743E-05) number of electron 692.0000079 magnetization augmentation part 29.4984073 magnetization free energy = -0.142862497375E+04 energy without entropy= -0.142867340038E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1533 2 -55.2392 3 -55.2578 4 -57.1734 5 -55.1013 6 -55.3060 7 -55.3225 8 -55.2046 9 -57.2485 10 -57.2658 11 -55.3642 12 -54.4448 13 -54.3256 14 -55.8801 15 -54.3845 16 -54.4962 17 -55.6966 18 -54.2730 19 -54.3757 20 -55.4274 21 -54.4255 22 -54.2644 23 -57.4389 24 -55.5479 25 -55.5449 26 -57.4837 27 -55.4454 28 -55.5528 29 -55.5187 30 -55.3670 31 -57.4154 32 -57.4620 33 -55.3403 34 -54.1367 35 -54.0876 36 -55.4440 37 -53.8998 38 -54.1604 39 -55.5885 40 -54.1556 41 -54.3217 42 -55.2686 43 -54.2815 44 -54.1405 45 -57.3172 46 -55.3456 47 -55.4255 48 -57.3107 49 -55.2943 50 -55.4957 51 -55.2684 52 -55.2129 53 -56.9578 54 -57.5160 55 -55.3913 56 -54.2223 57 -54.3095 58 -55.7180 59 -54.1969 60 -54.2927 61 -55.9943 62 -54.3994 63 -54.5754 64 -55.4234 65 -54.6815 66 -54.5234 67 -57.2358 68 -55.4121 69 -55.4112 70 -57.2987 71 -55.2513 72 -55.3566 73 -55.4050 74 -55.3331 75 -57.3470 76 -57.1915 77 -55.3386 78 -54.1937 79 -54.2476 80 -55.7757 81 -54.1608 82 -54.2150 83 -56.4667 84 -55.0548 85 -55.0477 86 -56.0623 87 -55.1935 88 -54.6332 89 -57.8818 90 -55.6139 91 -55.6209 92 -57.7339 93 -55.4280 94 -55.4568 95 -55.4372 96 -55.4139 97 -57.3606 98 -57.3098 99 -55.4696 100 -54.5572 101 -54.4468 102 -55.8760 103 -54.3279 104 -54.5381 105 -55.4761 106 -53.8066 107 -53.8650 108 -53.6667 109 -53.9930 110 -54.0582 111 -70.2741 112 -70.6226 113 -70.9195 114 -70.8802 115 -70.6964 116 -70.5780 117 -70.6097 118 -70.7110 119 -71.1991 120 -70.8075 121 -77.2675 122 -75.8463 123 -75.8179 124 -75.9486 125 -76.0035 126 -76.8683 127 -76.1071 128 -76.1979 129 -76.1507 130 -76.1626 131 -77.3133 132 -76.0957 133 -75.9454 134 -75.5392 135 -75.7710 136 -77.2037 137 -75.8604 138 -76.0280 139 -76.0277 140 -75.8941 141 -77.1396 142 -76.6961 143 -76.4539 144 -76.0706 145 -75.9941 146 -37.9640 147 -38.1136 148 -37.6236 149 -37.6396 150 -37.7630 151 -37.7700 152 -37.4830 153 -37.5172 154 -37.7573 155 -37.6571 156 -38.4123 157 -38.2204 158 -37.2931 159 -37.4192 160 -36.9667 161 -37.2895 162 -37.3435 163 -37.4333 164 -37.5863 165 -37.4508 166 -38.2988 167 -38.1243 168 -37.2566 169 -37.7294 170 -37.4219 171 -37.4490 172 -37.6329 173 -37.7326 174 -38.0401 175 -37.8738 176 -38.1850 177 -38.2753 178 -37.2851 179 -37.6866 180 -37.3833 181 -37.2176 182 -37.8798 183 -38.1195 184 -38.1935 185 -37.7513 186 -38.3362 187 -38.3662 188 -37.7129 189 -37.7509 190 -37.6019 191 -37.8232 192 -36.9000 193 -37.0526 194 -37.3483 195 -37.5879 196 -39.8525 197 -36.8265 E-fermi : -0.4074 XC(G=0): -7.3490 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9872 2.00000 2 -22.6591 2.00000 3 -22.6440 2.00000 4 -22.6250 2.00000 5 -22.6230 2.00000 6 -22.5757 2.00000 7 -22.5532 2.00000 8 -22.5337 2.00000 9 -22.4682 2.00000 10 -22.4438 2.00000 11 -22.4018 2.00000 12 -22.3989 2.00000 13 -22.3569 2.00000 14 -22.2788 2.00000 15 -22.2244 2.00000 16 -22.1094 2.00000 17 -22.0912 2.00000 18 -21.9830 2.00000 19 -21.9337 2.00000 20 -21.8981 2.00000 21 -21.8915 2.00000 22 -21.8651 2.00000 23 -21.7995 2.00000 24 -21.7422 2.00000 25 -21.5037 2.00000 26 -20.2671 2.00000 27 -19.9379 2.00000 28 -19.8758 2.00000 29 -19.8639 2.00000 30 -19.7725 2.00000 31 -19.7347 2.00000 32 -19.7292 2.00000 33 -19.6927 2.00000 34 -19.6477 2.00000 35 -19.3800 2.00000 36 -18.1545 2.00000 37 -18.0929 2.00000 38 -17.9769 2.00000 39 -17.9339 2.00000 40 -17.7561 2.00000 41 -17.2776 2.00000 42 -17.1325 2.00000 43 -17.1133 2.00000 44 -16.9748 2.00000 45 -16.9045 2.00000 46 -16.8471 2.00000 47 -16.7682 2.00000 48 -16.6917 2.00000 49 -16.5919 2.00000 50 -16.4083 2.00000 51 -16.0193 2.00000 52 -15.9539 2.00000 53 -15.8627 2.00000 54 -15.7566 2.00000 55 -15.6248 2.00000 56 -15.3619 2.00000 57 -15.2593 2.00000 58 -15.2380 2.00000 59 -15.0683 2.00000 60 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-0.019447 -0.011299 1.23366 1.01115 10.83483 0.025710 -0.006287 0.004948 4.71245 4.46071 5.12219 0.005439 0.024508 0.011604 8.18193 7.47613 4.87169 -0.013997 -0.006784 0.009019 2.02674 8.14559 9.15684 -0.002984 0.008593 0.002751 5.93654 10.64434 9.38354 0.002438 -0.000348 -0.007254 6.20368 1.44111 3.14671 0.001275 -0.001779 -0.011415 10.52299 5.69622 9.00780 0.002664 0.006120 -0.000775 13.05096 4.93597 5.21226 -0.004508 0.007437 -0.005723 8.78230 10.93009 6.93592 -0.002013 -0.003267 0.006441 10.24258 9.73515 2.71635 0.001802 0.004738 0.002212 1.34670 9.95229 11.91953 0.001673 0.008742 -0.004443 1.04618 5.30521 0.46484 0.002383 -0.015800 0.014763 5.22731 10.41197 2.41141 -0.001212 -0.001543 0.004312 5.38146 11.67657 4.54160 0.012446 0.008780 -0.002821 2.21799 9.25899 6.19147 0.000681 0.012516 0.011771 2.07807 7.98391 4.06310 -0.008462 0.000656 0.016663 6.49683 11.63427 6.70604 0.010804 0.014668 0.009052 7.51872 0.08854 7.70793 0.010894 0.006095 0.012282 3.60854 1.72674 8.49244 -0.012124 0.012244 0.007620 2.58118 13.21700 7.49589 0.006586 0.011349 0.004534 5.37310 6.21517 9.68705 -0.006548 0.005026 -0.013178 8.93528 3.32597 11.86004 0.007376 -0.003914 0.008713 10.29209 7.73887 0.77340 -0.000796 -0.016347 0.003276 12.03174 9.47938 0.84737 -0.013078 -0.007159 0.002105 10.14204 11.53333 11.04585 -0.007274 -0.003573 -0.007551 8.40481 9.78662 10.93694 -0.003969 -0.012760 -0.016991 1.24678 11.90512 0.10384 -0.001164 -0.007031 -0.001524 1.81011 12.59871 2.42191 0.005390 0.000050 -0.004284 11.07695 13.13276 3.24851 0.000704 0.004349 0.000677 10.51561 12.33944 0.97750 -0.002191 0.001324 0.001146 1.47257 1.84198 7.60561 0.011431 0.008942 -0.001878 10.92845 12.28780 7.70944 0.000617 -0.000197 0.005943 9.80770 1.12081 11.94017 0.000118 -0.000312 0.000200 9.16187 1.90138 0.71152 -0.002976 -0.001203 -0.004246 13.28582 2.69477 1.64229 -0.003064 -0.001285 0.001872 0.48674 1.86581 12.88582 -0.000551 -0.000190 0.002791 8.97016 4.08760 1.18348 -0.010689 0.003446 -0.007655 7.05874 5.27031 2.22906 -0.008023 0.011646 -0.002818 8.49808 4.16045 6.12681 0.001781 0.001574 0.001116 10.39369 2.91961 5.07049 0.000668 -0.001563 0.001320 7.26313 9.14210 7.21617 0.004732 0.005841 0.000493 3.14959 6.19122 7.17167 -0.013365 -0.000945 0.005328 1.12271 10.20118 9.29132 -0.011277 -0.007832 -0.004651 13.43045 12.19668 9.93484 0.005034 -0.006586 -0.009429 3.59179 0.31971 11.53558 0.004256 -0.008693 -0.005313 4.75955 11.74023 11.03260 -0.000525 -0.004221 -0.005032 13.23039 3.37893 11.21278 0.001373 -0.009146 -0.009981 11.51058 3.44454 9.42144 -0.003256 -0.004251 -0.000294 1.17765 5.03399 6.92445 -0.002779 0.003704 -0.007385 2.91088 4.42520 8.57912 -0.002857 -0.006301 -0.008731 11.82428 7.32790 3.72006 -0.003171 0.004787 -0.011179 9.73897 8.46422 8.21629 -0.002924 0.001750 0.002076 7.79802 10.70862 2.44972 0.000180 -0.023829 -0.006123 6.37283 12.60244 1.72927 0.015486 -0.013062 0.007725 7.85906 1.42719 5.00133 0.013705 -0.011874 0.003220 9.29500 13.06383 5.73194 0.002990 -0.008595 0.007738 4.00728 2.71662 3.03841 0.013417 -0.004376 0.006786 2.83733 3.46527 0.96143 0.008316 0.004955 0.014180 5.88026 1.54992 12.05001 -0.002332 0.000692 -0.000561 7.06841 0.86927 0.62265 0.006588 -0.009649 -0.005975 11.27800 6.66670 10.34182 0.015253 -0.001912 0.010758 3.76091 2.88895 12.19955 -0.001489 -0.005218 0.015376 ----------------------------------------------------------------------------------- total drift: -0.036837 -0.046886 0.047090 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6249737518 eV energy without entropy= -1428.6734003830 energy(sigma->0) = -1428.64111596 d Force = 0.1268743E-02[ 0.426E-03, 0.211E-02] d Energy = 0.1315991E-02-0.472E-04 d Force =-0.1353475E+01[-0.136E+01,-0.135E+01] d Ewald =-0.1353476E+01 0.856E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001316 1 .order -0.001269 -0.002112 -0.000426 (g-gl).g = 0.609E-02 g.g = 0.631E-02 gl.gl = 0.701E-02 g(Force) = 0.631E-02 g(Stress)= 0.000E+00 ortho = 0.234E-03 gamma = 0.86845 trial = 0.32399 opt step = 0.39196 (harmonic = 0.40579) maximal distance =0.00180616 next E = -1428.625019 (d E = -0.00136) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4484213E-04 (-0.1200968E-02) number of electron 692.0000080 magnetization augmentation part 29.4982211 magnetization free energy = -0.142862502049E+04 energy without entropy= -0.142867345905E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2410005E-04 (-0.2945735E-04) number of electron 692.0000080 magnetization augmentation part 29.4983808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9791 0.9791 free energy = -0.142862504459E+04 energy without entropy= -0.142867347633E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.1174194E-05 (-0.7527867E-06) number of electron 692.0000080 magnetization augmentation part 29.4983808 magnetization free energy = -0.142862504341E+04 energy without entropy= -0.142867347660E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1542 2 -55.2389 3 -55.2575 4 -57.1737 5 -55.1007 6 -55.3058 7 -55.3223 8 -55.2042 9 -57.2486 10 -57.2668 11 -55.3645 12 -54.4452 13 -54.3262 14 -55.8801 15 -54.3852 16 -54.4963 17 -55.6962 18 -54.2722 19 -54.3753 20 -55.4269 21 -54.4249 22 -54.2638 23 -57.4390 24 -55.5478 25 -55.5452 26 -57.4831 27 -55.4453 28 -55.5528 29 -55.5190 30 -55.3669 31 -57.4154 32 -57.4628 33 -55.3401 34 -54.1365 35 -54.0876 36 -55.4440 37 -53.8994 38 -54.1605 39 -55.5885 40 -54.1558 41 -54.3217 42 -55.2685 43 -54.2814 44 -54.1406 45 -57.3180 46 -55.3454 47 -55.4256 48 -57.3106 49 -55.2942 50 -55.4956 51 -55.2684 52 -55.2126 53 -56.9580 54 -57.5160 55 -55.3912 56 -54.2222 57 -54.3095 58 -55.7178 59 -54.1967 60 -54.2926 61 -55.9941 62 -54.3993 63 -54.5753 64 -55.4230 65 -54.6813 66 -54.5228 67 -57.2347 68 -55.4125 69 -55.4114 70 -57.2983 71 -55.2513 72 -55.3568 73 -55.4054 74 -55.3333 75 -57.3470 76 -57.1913 77 -55.3384 78 -54.1937 79 -54.2477 80 -55.7757 81 -54.1602 82 -54.2149 83 -56.4669 84 -55.0554 85 -55.0478 86 -56.0624 87 -55.1940 88 -54.6337 89 -57.8821 90 -55.6138 91 -55.6208 92 -57.7335 93 -55.4278 94 -55.4569 95 -55.4371 96 -55.4139 97 -57.3606 98 -57.3091 99 -55.4690 100 -54.5567 101 -54.4465 102 -55.8758 103 -54.3269 104 -54.5378 105 -55.4762 106 -53.8070 107 -53.8649 108 -53.6670 109 -53.9933 110 -54.0587 111 -70.2736 112 -70.6222 113 -70.9186 114 -70.8792 115 -70.6951 116 -70.5785 117 -70.6104 118 -70.7110 119 -71.1986 120 -70.8061 121 -77.2657 122 -75.8480 123 -75.8194 124 -75.9498 125 -76.0056 126 -76.8677 127 -76.1077 128 -76.1985 129 -76.1519 130 -76.1631 131 -77.3120 132 -76.0967 133 -75.9462 134 -75.5392 135 -75.7714 136 -77.2030 137 -75.8605 138 -76.0273 139 -76.0289 140 -75.8940 141 -77.1393 142 -76.6964 143 -76.4531 144 -76.0706 145 -75.9949 146 -37.9634 147 -38.1128 148 -37.6240 149 -37.6402 150 -37.7640 151 -37.7701 152 -37.4822 153 -37.5174 154 -37.7568 155 -37.6567 156 -38.4117 157 -38.2195 158 -37.2926 159 -37.4195 160 -36.9664 161 -37.2899 162 -37.3441 163 -37.4337 164 -37.5863 165 -37.4509 166 -38.2984 167 -38.1242 168 -37.2563 169 -37.7295 170 -37.4221 171 -37.4491 172 -37.6330 173 -37.7323 174 -38.0401 175 -37.8736 176 -38.1844 177 -38.2753 178 -37.2850 179 -37.6865 180 -37.3832 181 -37.2174 182 -37.8799 183 -38.1204 184 -38.1947 185 -37.7526 186 -38.3352 187 -38.3647 188 -37.7122 189 -37.7504 190 -37.6005 191 -37.8229 192 -36.9008 193 -37.0529 194 -37.3491 195 -37.5878 196 -39.8533 197 -36.8265 E-fermi : -0.4073 XC(G=0): -7.3490 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9876 2.00000 2 -22.6587 2.00000 3 -22.6424 2.00000 4 -22.6243 2.00000 5 -22.6223 2.00000 6 -22.5765 2.00000 7 -22.5529 2.00000 8 -22.5339 2.00000 9 -22.4683 2.00000 10 -22.4445 2.00000 11 -22.4012 2.00000 12 -22.3986 2.00000 13 -22.3562 2.00000 14 -22.2782 2.00000 15 -22.2256 2.00000 16 -22.1094 2.00000 17 -22.0926 2.00000 18 -21.9831 2.00000 19 -21.9344 2.00000 20 -21.8993 2.00000 21 -21.8906 2.00000 22 -21.8620 2.00000 23 -21.7999 2.00000 24 -21.7440 2.00000 25 -21.5040 2.00000 26 -20.2671 2.00000 27 -19.9378 2.00000 28 -19.8760 2.00000 29 -19.8634 2.00000 30 -19.7725 2.00000 31 -19.7348 2.00000 32 -19.7295 2.00000 33 -19.6928 2.00000 34 -19.6479 2.00000 35 -19.3801 2.00000 36 -18.1544 2.00000 37 -18.0930 2.00000 38 -17.9769 2.00000 39 -17.9343 2.00000 40 -17.7560 2.00000 41 -17.2778 2.00000 42 -17.1322 2.00000 43 -17.1130 2.00000 44 -16.9746 2.00000 45 -16.9045 2.00000 46 -16.8471 2.00000 47 -16.7680 2.00000 48 -16.6914 2.00000 49 -16.5916 2.00000 50 -16.4088 2.00000 51 -16.0195 2.00000 52 -15.9538 2.00000 53 -15.8628 2.00000 54 -15.7566 2.00000 55 -15.6244 2.00000 56 -15.3624 2.00000 57 -15.2590 2.00000 58 -15.2381 2.00000 59 -15.0685 2.00000 60 -15.0102 2.00000 61 -14.9895 2.00000 62 -14.7819 2.00000 63 -14.7504 2.00000 64 -14.7231 2.00000 65 -14.4257 2.00000 66 -14.3292 2.00000 67 -14.2917 2.00000 68 -14.2175 2.00000 69 -14.1973 2.00000 70 -14.1756 2.00000 71 -14.0813 2.00000 72 -14.0344 2.00000 73 -13.9907 2.00000 74 -13.9700 2.00000 75 -13.9258 2.00000 76 -13.8667 2.00000 77 -13.7194 2.00000 78 -13.6501 2.00000 79 -13.4973 2.00000 80 -13.3924 2.00000 81 -13.0462 2.00000 82 -12.9228 2.00000 83 -12.8742 2.00000 84 -12.7712 2.00000 85 -12.6670 2.00000 86 -12.5651 2.00000 87 -12.5484 2.00000 88 -12.5131 2.00000 89 -12.4540 2.00000 90 -12.2930 2.00000 91 -12.1693 2.00000 92 -11.9961 2.00000 93 -11.9533 2.00000 94 -11.7404 2.00000 95 -11.6986 2.00000 96 -11.6218 2.00000 97 -11.4607 2.00000 98 -11.4505 2.00000 99 -11.3245 2.00000 100 -11.2001 2.00000 101 -11.1676 2.00000 102 -11.0738 2.00000 103 -11.0418 2.00000 104 -10.9949 2.00000 105 -10.9743 2.00000 106 -10.8992 2.00000 107 -10.8374 2.00000 108 -10.6922 2.00000 109 -10.6486 2.00000 110 -10.5750 2.00000 111 -10.5475 2.00000 112 -10.5322 2.00000 113 -10.4233 2.00000 114 -10.3783 2.00000 115 -10.3369 2.00000 116 -10.2692 2.00000 117 -10.2678 2.00000 118 -10.2027 2.00000 119 -10.1884 2.00000 120 -10.1055 2.00000 121 -10.0569 2.00000 122 -10.0068 2.00000 123 -9.9234 2.00000 124 -9.8037 2.00000 125 -9.7157 2.00000 126 -9.5760 2.00000 127 -9.4757 2.00000 128 -9.4249 2.00000 129 -9.3347 2.00000 130 -9.2217 2.00000 131 -9.1761 2.00000 132 -9.1163 2.00000 133 -9.0993 2.00000 134 -9.0443 2.00000 135 -8.9489 2.00000 136 -8.8604 2.00000 137 -8.8178 2.00000 138 -8.8034 2.00000 139 -8.7875 2.00000 140 -8.7096 2.00000 141 -8.6957 2.00000 142 -8.4689 2.00000 143 -8.4060 2.00000 144 -8.3489 2.00000 145 -8.2849 2.00000 146 -8.1389 2.00000 147 -8.1040 2.00000 148 -8.0744 2.00000 149 -8.0072 2.00000 150 -7.9035 2.00000 151 -7.8598 2.00000 152 -7.8374 2.00000 153 -7.7970 2.00000 154 -7.7836 2.00000 155 -7.7091 2.00000 156 -7.6678 2.00000 157 -7.6211 2.00000 158 -7.5714 2.00000 159 -7.5284 2.00000 160 -7.4209 2.00000 161 -7.3899 2.00000 162 -7.3432 2.00000 163 -7.2965 2.00000 164 -7.2142 2.00000 165 -7.1979 2.00000 166 -7.1629 2.00000 167 -7.1388 2.00000 168 -7.1227 2.00000 169 -7.1096 2.00000 170 -7.0906 2.00000 171 -7.0565 2.00000 172 -7.0359 2.00000 173 -7.0234 2.00000 174 -6.9997 2.00000 175 -6.9612 2.00000 176 -6.9362 2.00000 177 -6.9126 2.00000 178 -6.8905 2.00000 179 -6.8543 2.00000 180 -6.8216 2.00000 181 -6.8124 2.00000 182 -6.7963 2.00000 183 -6.7479 2.00000 184 -6.7409 2.00000 185 -6.6908 2.00000 186 -6.6856 2.00000 187 -6.6630 2.00000 188 -6.6376 2.00000 189 -6.5882 2.00000 190 -6.5728 2.00000 191 -6.5243 2.00000 192 -6.4792 2.00000 193 -6.4602 2.00000 194 -6.4399 2.00000 195 -6.4000 2.00000 196 -6.3827 2.00000 197 -6.3768 2.00000 198 -6.3559 2.00000 199 -6.3371 2.00000 200 -6.2952 2.00000 201 -6.2707 2.00000 202 -6.2288 2.00000 203 -6.1943 2.00000 204 -6.1829 2.00000 205 -6.1443 2.00000 206 -6.1283 2.00000 207 -6.1018 2.00000 208 -6.0981 2.00000 209 -6.0528 2.00000 210 -6.0242 2.00000 211 -6.0059 2.00000 212 -5.9947 2.00000 213 -5.9514 2.00000 214 -5.9442 2.00000 215 -5.9183 2.00000 216 -5.9018 2.00000 217 -5.8893 2.00000 218 -5.8705 2.00000 219 -5.8463 2.00000 220 -5.8283 2.00000 221 -5.7992 2.00000 222 -5.7689 2.00000 223 -5.7563 2.00000 224 -5.7126 2.00000 225 -5.6935 2.00000 226 -5.6853 2.00000 227 -5.6376 2.00000 228 -5.6191 2.00000 229 -5.5774 2.00000 230 -5.5535 2.00000 231 -5.5331 2.00000 232 -5.5239 2.00000 233 -5.5184 2.00000 234 -5.4624 2.00000 235 -5.4483 2.00000 236 -5.4008 2.00000 237 -5.3785 2.00000 238 -5.3574 2.00000 239 -5.3270 2.00000 240 -5.3101 2.00000 241 -5.2873 2.00000 242 -5.2550 2.00000 243 -5.2406 2.00000 244 -5.2124 2.00000 245 -5.1904 2.00000 246 -5.1805 2.00000 247 -5.1208 2.00000 248 -5.1019 2.00000 249 -5.0943 2.00000 250 -5.0795 2.00000 251 -5.0542 2.00000 252 -5.0145 2.00000 253 -4.9792 2.00000 254 -4.9658 2.00000 255 -4.9389 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3806.02932 132.63529 -2970.15654 -197.13186 2264.39831 1107.28894 Hartree 6008.56185 9675.29078 6532.23983 -319.97228 1158.17691 203.65529 E(xc) -2772.17785 -2773.84860 -2771.81580 0.98994 5.79868 4.85650 Local -10834.58326-18527.80477-12251.83159 543.90987 -3351.59960 -1232.31661 n-local -1259.63022 -1258.12847 -1257.49048 -8.21258 0.11234 -5.06500 augment 137.12595 139.36522 140.86539 -0.36068 2.27682 0.26652 Kinetic 11609.89698 11696.77491 11662.13513 -16.87192 -81.46293 -74.93866 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.0214899 -19.9012594 -20.2396757 2.3504966 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=-0.2846192E+00 0.969E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5732325E-03 (-0.1151515E-01) number of electron 692.0000081 magnetization augmentation part 29.4974024 magnetization free energy = -0.142862561782E+04 energy without entropy= -0.142867415132E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.2200406E-03 (-0.2792935E-03) number of electron 692.0000081 magnetization augmentation part 29.4975071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9425 0.9425 free energy = -0.142862583786E+04 energy without entropy= -0.142867445163E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1532483E-04 (-0.8100120E-05) number of electron 692.0000081 magnetization augmentation part 29.4972961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4203 1.0000 1.8407 free energy = -0.142862582254E+04 energy without entropy= -0.142867444204E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 4) 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-74.98738 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.2548732 -19.7741249 -20.4079366 2.3392307 -2.1391571 3.6875108 in kB -13.8620912 -12.8963707 -13.3097327 1.5256092 -1.3951243 2.4049361 external PRESSURE = -13.3560649 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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12.21743 -0.005728 0.000243 0.003441 10.57455 1.49423 12.61640 -0.006289 0.004244 -0.000921 10.20953 1.94039 0.41492 -0.001334 0.002615 -0.002313 11.18106 2.40779 1.30165 -0.000932 -0.001199 0.001267 12.52645 2.37479 0.92672 -0.000997 -0.001093 -0.006534 12.89928 1.90371 13.14127 -0.002556 0.003104 -0.000155 9.78580 3.40289 3.06214 -0.004749 0.005221 0.003280 8.83890 4.05067 2.26157 -0.006858 0.006996 0.000199 7.77453 4.73615 2.85486 -0.007154 0.001229 -0.003818 7.64486 4.78039 4.24185 0.001914 0.007117 -0.002743 8.58735 4.11468 5.03904 -0.002962 -0.003046 -0.000764 9.64543 3.42568 4.45813 -0.003553 0.005692 0.004839 5.41115 5.40988 5.41119 0.013858 0.020566 0.002319 5.13607 6.55383 6.35803 -0.005165 -0.008911 -0.003056 6.24512 7.40828 6.34467 -0.006217 0.003590 0.011221 7.18876 6.91705 5.31545 -0.012073 -0.000424 0.009874 6.38962 8.49071 7.21043 0.014078 -0.000254 -0.017646 5.32095 8.70190 8.07063 0.000816 0.005879 -0.002058 4.16670 7.91733 8.03358 0.001172 -0.000837 -0.009332 4.04351 6.81049 7.18849 -0.010134 0.000834 0.006680 3.16427 8.54661 8.94291 -0.000562 0.007185 -0.000841 5.12362 9.80501 9.04317 -0.006743 0.005575 0.000841 3.06310 10.84434 10.01451 -0.015096 0.004994 -0.006112 1.69861 11.00218 9.74631 -0.016145 0.006979 -0.005284 1.02920 12.17372 10.09482 -0.002819 -0.007083 -0.010684 1.73191 13.25636 10.63206 0.005850 -0.007041 -0.004075 3.06180 13.05546 11.01979 0.008287 -0.007644 -0.007092 3.71999 11.85665 10.73767 -0.002922 0.004552 -0.006003 1.49229 3.66006 10.05382 -0.003355 -0.005519 -0.004813 0.09315 3.07756 10.20290 0.000546 -0.002693 0.002833 12.56718 3.60934 9.21507 -0.000876 0.005076 -0.006661 12.96334 4.33097 8.13990 -0.001828 0.004439 -0.005786 0.90291 4.55411 7.86391 -0.006408 -0.007067 -0.001658 1.85835 4.20741 8.75634 -0.005818 -0.004341 -0.004709 11.07734 5.90543 7.93007 0.001797 0.011296 -0.002204 10.87068 7.03429 7.01469 -0.000777 0.012861 -0.007598 11.51523 6.74966 5.80193 -0.001287 0.000187 0.006255 12.30188 5.50201 5.98925 0.000080 0.003124 -0.002187 11.38961 7.57863 4.68837 0.007256 -0.006219 -0.012276 10.63233 8.72759 4.90178 0.003875 -0.008078 0.009589 10.10997 9.05893 6.15387 0.007605 -0.004644 0.004786 10.18860 8.21932 7.25377 -0.009655 -0.006152 0.027975 9.33673 10.31157 6.03108 0.000104 -0.006961 -0.000297 10.10146 9.71603 3.92402 -0.008283 0.009007 0.000962 8.61873 11.75235 4.15002 -0.008970 0.000833 -0.004947 7.82201 11.64499 3.00508 -0.006345 -0.005085 -0.011877 7.02818 12.71693 2.59218 0.002845 -0.007153 -0.000506 7.03152 0.36709 3.33702 0.010173 -0.010121 0.012881 7.87267 0.48903 4.44858 0.013845 0.005182 0.016785 8.66515 12.96538 4.85074 0.003086 0.001213 0.004179 5.58285 1.73410 1.94464 0.010371 -0.002586 0.005815 4.39698 2.46705 2.05070 0.005854 -0.007429 -0.003864 3.75640 2.88135 0.88537 -0.000054 -0.001838 -0.000378 4.27930 2.56164 13.09943 0.003600 -0.004799 0.001880 5.46196 1.82700 13.01775 -0.003113 -0.005663 0.005483 6.13272 1.42036 0.69975 0.000978 -0.008930 0.008698 12.06269 6.91923 10.95208 -0.000720 0.002250 -0.000207 3.39731 8.53365 1.83776 -0.003781 0.006876 0.009649 6.18550 2.16273 8.83402 -0.002817 -0.008847 0.003189 8.40709 7.47595 12.35324 0.009421 -0.001473 -0.006232 13.38912 13.08079 4.39471 0.005366 0.005476 -0.002939 12.28217 1.06185 10.90203 0.004635 -0.000958 0.001175 6.72274 5.66226 4.90078 -0.013235 -0.014975 -0.000166 3.76553 9.71697 9.47771 -0.009563 0.007936 0.000648 12.04619 5.06994 7.33689 0.005298 0.003230 -0.000197 9.31354 10.63019 4.66886 -0.003683 -0.004736 -0.011035 3.78369 11.15914 6.71730 0.006215 0.005728 -0.007343 12.18138 4.90202 12.10978 0.012218 0.005714 -0.004760 12.52927 9.02355 10.07490 0.001400 -0.026427 0.018090 3.10118 6.28222 2.44274 -0.004382 0.018715 -0.000186 3.31875 10.53305 0.60476 -0.002955 -0.006032 0.000070 12.25295 11.52631 12.64289 -0.006856 -0.002667 0.007378 7.76400 1.06653 10.18679 0.003325 0.002031 0.009698 4.79606 3.83979 7.97471 0.009490 -0.006510 0.009736 9.76125 5.77955 13.28224 -0.013839 0.004684 -0.015505 6.48712 8.44864 11.39600 -0.002220 0.002487 -0.021160 10.93246 2.78539 2.61396 -0.003628 0.000820 -0.004416 11.95141 11.34782 5.05110 -0.000939 0.003105 0.002086 1.50084 1.27455 4.57612 -0.008793 -0.015659 0.006000 10.35280 13.37993 10.31553 0.004908 -0.006569 0.005789 2.25385 3.73467 11.02474 -0.002138 -0.016049 -0.013627 1.23433 1.01092 10.83453 0.003451 0.008575 -0.002891 4.71198 4.46141 5.12262 -0.010298 -0.003668 0.000901 8.18211 7.47597 4.87159 0.003648 0.005591 0.003216 2.02604 8.14627 9.15736 -0.000400 0.006418 -0.000111 5.93685 10.64422 9.38306 0.002548 0.004071 -0.004258 6.20396 1.44073 3.14693 0.005003 -0.005235 -0.007851 10.52291 5.69681 9.00786 -0.002149 0.005850 0.007402 13.05037 4.93671 5.21174 -0.005688 0.008114 -0.000443 8.78244 10.92937 6.93651 -0.009690 0.006024 0.016126 10.24270 9.73539 2.71625 0.000833 0.004302 0.010306 1.34643 9.95217 11.91923 0.004283 0.011771 -0.003616 1.04664 5.30520 0.46547 0.000551 -0.016844 0.013450 5.22727 10.41181 2.41136 0.004230 -0.000012 -0.004230 5.38182 11.67655 4.54124 0.017286 0.014216 -0.003170 2.21801 9.25958 6.19210 0.001347 0.011416 0.008005 2.07810 7.98449 4.06401 -0.013992 -0.007156 0.011510 6.49742 11.63530 6.70664 0.012573 0.004527 0.004215 7.51917 0.08873 7.70848 0.005045 0.006683 0.012394 3.60788 1.72663 8.49242 -0.009243 0.013580 0.008755 2.58121 13.21746 7.49609 0.010489 0.009756 0.003015 5.37289 6.21462 9.68619 0.000245 0.005970 -0.006434 8.93567 3.32662 11.86081 0.000107 -0.005646 0.001977 10.29238 7.73861 0.77347 -0.001460 -0.015329 0.001625 12.03143 9.47926 0.84753 -0.009483 -0.005686 0.004493 10.14160 11.53263 11.04577 -0.005069 0.004877 -0.011814 8.40457 9.78597 10.93620 0.004845 -0.012627 -0.010195 1.24673 11.90484 0.10390 0.002063 -0.008177 -0.002808 1.81017 12.59869 2.42167 0.003810 0.000223 -0.002507 11.07697 13.13289 3.24847 0.001220 0.003967 -0.000618 10.51553 12.33950 0.97755 0.001273 0.000694 0.001766 1.47283 1.84210 7.60521 0.004048 0.003658 -0.000898 10.92857 12.28795 7.70983 -0.005345 -0.005836 0.003052 9.80754 1.12077 11.94023 0.000764 -0.000042 -0.000190 9.16164 1.90136 0.71136 0.000325 -0.001101 -0.005000 13.28569 2.69466 1.64222 -0.001883 -0.000650 0.003093 0.48671 1.86575 12.88588 -0.002327 -0.000412 0.002154 8.96970 4.08769 1.18326 -0.010966 0.003440 0.000204 7.05858 5.27061 2.22890 -0.004620 0.009789 0.001918 8.49807 4.16052 6.12696 0.001440 0.002350 -0.002643 10.39337 2.91980 5.07046 0.002002 -0.002272 0.002149 7.26335 9.14184 7.21567 0.001331 0.008207 0.004940 3.14902 6.19169 7.17228 -0.007969 -0.001616 0.002137 1.12196 10.20124 9.29129 -0.011179 -0.009992 -0.006164 13.43021 12.19654 9.93431 0.003738 -0.004218 -0.008246 3.59208 0.31878 11.53517 0.005409 0.000384 -0.001818 4.75972 11.74009 11.03248 -0.010467 -0.004581 -0.008866 13.23053 3.37820 11.21213 -0.000187 -0.004410 -0.004776 11.51050 3.44444 9.42141 -0.004201 -0.003792 -0.001294 1.17744 5.03395 6.92436 -0.001156 0.004380 -0.008615 2.91044 4.42484 8.57883 0.013093 -0.003780 -0.011234 11.82395 7.32828 3.71961 -0.006971 0.005370 0.003022 9.73890 8.46398 8.21671 -0.001052 0.002053 -0.005077 7.79765 10.70842 2.44945 0.001019 -0.020994 -0.003427 6.37319 12.60210 1.72933 0.011502 -0.009460 0.005407 7.85987 1.42628 5.00140 0.011489 0.000621 0.008245 9.29532 13.06341 5.73257 -0.000021 -0.008955 0.003326 4.00789 2.71645 3.03874 0.008507 -0.001898 0.011806 2.83799 3.46537 0.96200 0.000950 0.009082 0.012616 5.88009 1.55000 12.04990 -0.000443 -0.001231 -0.003908 7.06856 0.86893 0.62236 0.005527 -0.009729 -0.005762 11.27864 6.66670 10.34216 -0.002839 -0.007070 -0.002306 3.76075 2.88866 12.19987 -0.003259 -0.003213 0.011161 ----------------------------------------------------------------------------------- total drift: -0.032214 -0.044051 0.038767 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6258203988 eV energy without entropy= -1428.6745095800 energy(sigma->0) = -1428.64205013 d Force = 0.7585135E-03[ 0.390E-03, 0.113E-02] d Energy = 0.7769853E-03-0.185E-04 d Force = 0.1178277E+00[ 0.116E+00, 0.119E+00] d Ewald = 0.1178271E+00 0.570E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000777 1 .order -0.000759 -0.001127 -0.000390 (g-gl).g = 0.294E-02 g.g = 0.311E-02 gl.gl = 0.631E-02 g(Force) = 0.311E-02 g(Stress)= 0.000E+00 ortho = 0.502E-03 gamma = 0.46481 trial = 0.33758 opt step = 0.51613 (harmonic = 0.51613) maximal distance =0.00156018 next E = -1428.625905 (d E = -0.00086) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.6645398E-04 (-0.3240182E-02) number of electron 692.0000082 magnetization augmentation part 29.4969553 magnetization free energy = -0.142862588899E+04 energy without entropy= -0.142867465210E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.6226129E-04 (-0.7886866E-04) number of electron 692.0000082 magnetization augmentation part 29.4969768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9521 0.9521 free energy = -0.142862595125E+04 energy without entropy= -0.142867478481E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4569789E-05 (-0.2025371E-05) number of electron 692.0000082 magnetization augmentation part 29.4969768 magnetization free energy = -0.142862594668E+04 energy without entropy= -0.142867479161E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1557 2 -55.2394 3 -55.2582 4 -57.1755 5 -55.1019 6 -55.3063 7 -55.3234 8 -55.2057 9 -57.2482 10 -57.2657 11 -55.3609 12 -54.4421 13 -54.3228 14 -55.8784 15 -54.3817 16 -54.4932 17 -55.6964 18 -54.2731 19 -54.3764 20 -55.4272 21 -54.4256 22 -54.2647 23 -57.4386 24 -55.5487 25 -55.5466 26 -57.4843 27 -55.4460 28 -55.5533 29 -55.5207 30 -55.3679 31 -57.4160 32 -57.4623 33 -55.3402 34 -54.1371 35 -54.0873 36 -55.4450 37 -53.8994 38 -54.1610 39 -55.5896 40 -54.1563 41 -54.3222 42 -55.2694 43 -54.2820 44 -54.1413 45 -57.3175 46 -55.3467 47 -55.4271 48 -57.3118 49 -55.2958 50 -55.4967 51 -55.2696 52 -55.2140 53 -56.9586 54 -57.5140 55 -55.3914 56 -54.2223 57 -54.3097 58 -55.7185 59 -54.1966 60 -54.2924 61 -55.9940 62 -54.3995 63 -54.5751 64 -55.4215 65 -54.6803 66 -54.5226 67 -57.2360 68 -55.4103 69 -55.4094 70 -57.2971 71 -55.2493 72 -55.3544 73 -55.4035 74 -55.3319 75 -57.3453 76 -57.1901 77 -55.3347 78 -54.1913 79 -54.2448 80 -55.7721 81 -54.1566 82 -54.2123 83 -56.4682 84 -55.0558 85 -55.0491 86 -56.0634 87 -55.1960 88 -54.6349 89 -57.8821 90 -55.6146 91 -55.6213 92 -57.7329 93 -55.4283 94 -55.4577 95 -55.4374 96 -55.4139 97 -57.3604 98 -57.3105 99 -55.4706 100 -54.5591 101 -54.4481 102 -55.8771 103 -54.3288 104 -54.5395 105 -55.4774 106 -53.8072 107 -53.8650 108 -53.6672 109 -53.9936 110 -54.0592 111 -70.2807 112 -70.6216 113 -70.9169 114 -70.8803 115 -70.6971 116 -70.5788 117 -70.6045 118 -70.7073 119 -71.1973 120 -70.8057 121 -77.2649 122 -75.8471 123 -75.8182 124 -75.9483 125 -76.0027 126 -76.8692 127 -76.1079 128 -76.2003 129 -76.1513 130 -76.1624 131 -77.3130 132 -76.0937 133 -75.9465 134 -75.5394 135 -75.7722 136 -77.1947 137 -75.8686 138 -76.0285 139 -76.0284 140 -75.8946 141 -77.1391 142 -76.6971 143 -76.4523 144 -76.0709 145 -75.9974 146 -37.9649 147 -38.1150 148 -37.6275 149 -37.6407 150 -37.7605 151 -37.7723 152 -37.4869 153 -37.5161 154 -37.7572 155 -37.6556 156 -38.4101 157 -38.2191 158 -37.2926 159 -37.4205 160 -36.9701 161 -37.2865 162 -37.3449 163 -37.4328 164 -37.5861 165 -37.4496 166 -38.2969 167 -38.1282 168 -37.2564 169 -37.7281 170 -37.4222 171 -37.4480 172 -37.6298 173 -37.7300 174 -38.0377 175 -37.8736 176 -38.1841 177 -38.2744 178 -37.2847 179 -37.6862 180 -37.3846 181 -37.2129 182 -37.8834 183 -38.1202 184 -38.1949 185 -37.7586 186 -38.3303 187 -38.3638 188 -37.7125 189 -37.7540 190 -37.6077 191 -37.8230 192 -36.9038 193 -37.0558 194 -37.3507 195 -37.5885 196 -39.8632 197 -36.8293 E-fermi : -0.4077 XC(G=0): -7.3491 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9875 2.00000 2 -22.6472 2.00000 3 -22.6415 2.00000 4 -22.6238 2.00000 5 -22.6231 2.00000 6 -22.5735 2.00000 7 -22.5507 2.00000 8 -22.5330 2.00000 9 -22.4674 2.00000 10 -22.4413 2.00000 11 -22.4060 2.00000 12 -22.3927 2.00000 13 -22.3564 2.00000 14 -22.2812 2.00000 15 -22.2218 2.00000 16 -22.1086 2.00000 17 -22.0884 2.00000 18 -21.9846 2.00000 19 -21.9286 2.00000 20 -21.8922 2.00000 21 -21.8912 2.00000 22 -21.8769 2.00000 23 -21.7982 2.00000 24 -21.7362 2.00000 25 -21.5049 2.00000 26 -20.2654 2.00000 27 -19.9366 2.00000 28 -19.8758 2.00000 29 -19.8632 2.00000 30 -19.7724 2.00000 31 -19.7348 2.00000 32 -19.7267 2.00000 33 -19.6924 2.00000 34 -19.6465 2.00000 35 -19.3861 2.00000 36 -18.1561 2.00000 37 -18.0937 2.00000 38 -17.9763 2.00000 39 -17.9310 2.00000 40 -17.7518 2.00000 41 -17.2785 2.00000 42 -17.1314 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0.733E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60399 6.02537 11.86653 0.006393 -0.015103 0.008909 0.29815 6.72585 12.46576 0.002430 -0.015520 0.013602 0.38305 8.00113 11.88938 0.010691 0.008872 0.005698 12.77344 8.11660 10.85869 0.004374 0.017994 -0.012033 1.30621 8.94464 12.32631 -0.013951 -0.012239 -0.009418 2.11960 8.52879 13.37371 0.004011 0.009416 -0.000246 2.04715 7.24526 0.46256 -0.008469 -0.011770 -0.003118 1.14042 6.29223 0.01365 0.007038 0.007097 0.004293 2.89872 7.21397 1.67932 0.010650 -0.001686 0.025742 3.01335 9.35928 0.74449 0.012004 0.019054 0.008580 3.66063 9.11301 3.11105 -0.003688 0.009134 0.015731 4.59191 10.14009 3.25122 0.000775 0.006529 0.006938 4.67515 10.85497 4.44766 -0.013088 -0.004153 0.018394 3.82215 10.52443 5.49943 0.011478 0.007508 -0.021520 2.89657 9.48031 5.36785 0.010609 0.015703 -0.002435 2.81686 8.77697 4.17886 -0.003064 0.009257 0.010097 4.46508 12.33549 7.01685 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13.28239 -0.020891 0.005054 -0.021876 6.48697 8.44835 11.39548 0.002595 -0.001024 -0.020757 10.93237 2.78545 2.61388 -0.004213 0.001446 -0.002871 11.95130 11.34773 5.05114 0.004698 0.012565 0.004229 1.50105 1.27456 4.57594 -0.015581 -0.022857 0.010515 10.35286 13.37980 10.31578 0.008187 -0.006066 0.004959 2.25384 3.73428 11.02455 -0.000889 -0.016065 -0.014131 1.23464 1.01083 10.83443 -0.005137 0.015148 -0.006068 4.71184 4.46177 5.12282 -0.023729 -0.023946 -0.006236 8.18212 7.47589 4.87159 0.016118 0.013448 -0.001377 2.02579 8.14655 9.15756 -0.002497 0.005403 -0.000413 5.93697 10.64416 9.38285 0.004612 0.008302 -0.002314 6.20405 1.44060 3.14697 0.009379 -0.010181 -0.004458 10.52288 5.69705 9.00790 -0.003422 0.007273 0.009313 13.05014 4.93701 5.21153 -0.006958 0.009176 0.000968 8.78248 10.92911 6.93676 -0.011494 0.008058 0.018017 10.24274 9.73549 2.71623 0.000694 0.004440 0.011409 1.34633 9.95214 11.91911 0.005343 0.014094 -0.003849 1.04681 5.30516 0.46574 -0.000092 -0.018432 0.013709 5.22725 10.41174 2.41135 0.006828 0.000569 -0.008781 5.38199 11.67657 4.54111 0.019651 0.016636 -0.003665 2.21802 9.25983 6.19237 0.001675 0.010858 0.006179 2.07809 7.98470 4.06438 -0.016758 -0.010926 0.009121 6.49767 11.63571 6.70688 0.013817 -0.000418 0.001885 7.51937 0.08882 7.70871 0.001351 0.006946 0.012498 3.60761 1.72663 8.49243 -0.008119 0.013358 0.008890 2.58124 13.21766 7.49618 0.012768 0.009085 0.002286 5.37280 6.21443 9.68585 0.002851 0.006355 -0.003909 8.93583 3.32684 11.86111 -0.002256 -0.006483 -0.000237 10.29249 7.73847 0.77350 -0.001329 -0.014879 0.001234 12.03128 9.47919 0.84759 -0.008036 -0.004758 0.005178 10.14142 11.53236 11.04571 -0.004211 0.008996 -0.014135 8.40447 9.78570 10.93588 0.009273 -0.012856 -0.006673 1.24670 11.90471 0.10392 0.003347 -0.008688 -0.002992 1.81021 12.59869 2.42158 0.002584 0.000237 -0.001671 11.07698 13.13295 3.24846 0.001619 0.003604 -0.001418 10.51549 12.33953 0.97757 0.003198 0.000358 0.002221 1.47296 1.84217 7.60505 0.000869 0.001294 -0.000893 10.92861 12.28800 7.70999 -0.008433 -0.008665 0.001677 9.80749 1.12075 11.94025 0.000800 0.000039 -0.000513 9.16155 1.90135 0.71129 0.002060 -0.000991 -0.005413 13.28563 2.69461 1.64220 -0.001379 -0.000468 0.003355 0.48669 1.86572 12.88590 -0.003344 -0.000601 0.001700 8.96950 4.08773 1.18316 -0.011129 0.003332 0.004515 7.05850 5.27075 2.22883 -0.002923 0.008728 0.004139 8.49807 4.16055 6.12701 0.001107 0.002757 -0.004714 10.39325 2.91986 5.07046 0.002281 -0.002339 0.002535 7.26344 9.14175 7.21549 0.000676 0.009546 0.006494 3.14878 6.19187 7.17252 -0.006161 -0.002021 0.000921 1.12165 10.20124 9.29127 -0.011631 -0.010808 -0.006811 13.43014 12.19647 9.93409 0.002768 -0.002911 -0.007817 3.59219 0.31842 11.53501 0.006370 0.004571 -0.000056 4.75978 11.74003 11.03242 -0.014794 -0.004728 -0.010529 13.23058 3.37791 11.21187 -0.001138 -0.002320 -0.001831 11.51045 3.44439 9.42140 -0.003512 -0.003291 -0.002101 1.17736 5.03394 6.92429 -0.000869 0.003857 -0.007821 2.91029 4.42469 8.57870 0.018834 -0.002957 -0.012116 11.82381 7.32843 3.71942 -0.008470 0.005427 0.009058 9.73886 8.46389 8.21687 -0.000724 0.002059 -0.006795 7.79751 10.70829 2.44933 0.000893 -0.019233 -0.002533 6.37337 12.60194 1.72937 0.009088 -0.007452 0.003946 7.86020 1.42591 5.00143 0.010681 0.007405 0.011339 9.29544 13.06324 5.73282 -0.001423 -0.009024 0.001344 4.00814 2.71637 3.03889 0.006109 -0.000757 0.013987 2.83825 3.46542 0.96225 -0.002425 0.010965 0.011823 5.88002 1.55003 12.04986 0.000243 -0.002049 -0.005206 7.06863 0.86879 0.62224 0.005637 -0.010147 -0.005849 11.27891 6.66670 10.34230 -0.009965 -0.009073 -0.007526 3.76070 2.88854 12.20003 -0.004607 -0.002019 0.007956 ----------------------------------------------------------------------------------- total drift: -0.028646 -0.040474 0.031941 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6259466815 eV energy without entropy= -1428.6747916109 energy(sigma->0) = -1428.64222832 d Force = 0.1195754E-03[ 0.329E-04, 0.206E-03] d Energy = 0.1262827E-03-0.671E-05 d Force = 0.6103500E-01[ 0.606E-01, 0.615E-01] d Ewald = 0.6103511E-01-0.110E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4335091E-03 (-0.1148394E-01) number of electron 692.0000081 magnetization augmentation part 29.4969726 magnetization free energy = -0.142862638476E+04 energy without entropy= -0.142867536548E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2080911E-03 (-0.2579797E-03) number of electron 692.0000081 magnetization augmentation part 29.4969459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9537 0.9537 free energy = -0.142862659285E+04 energy without entropy= -0.142867559746E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1363609E-04 (-0.7488118E-05) number of electron 692.0000081 magnetization augmentation part 29.4968351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 0.9962 1.8920 free energy = -0.142862657922E+04 energy without entropy= -0.142867561411E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 4) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.2544519E-05 (-0.2490584E-05) number of electron 692.0000081 magnetization augmentation part 29.4968351 magnetization free energy = -0.142862657667E+04 energy without entropy= -0.142867565859E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1549 2 -55.2389 3 -55.2574 4 -57.1753 5 -55.1015 6 -55.3059 7 -55.3230 8 -55.2055 9 -57.2481 10 -57.2650 11 -55.3586 12 -54.4405 13 -54.3215 14 -55.8770 15 -54.3806 16 -54.4920 17 -55.6959 18 -54.2725 19 -54.3761 20 -55.4267 21 -54.4248 22 -54.2637 23 -57.4380 24 -55.5484 25 -55.5459 26 -57.4843 27 -55.4454 28 -55.5530 29 -55.5198 30 -55.3671 31 -57.4166 32 -57.4618 33 -55.3406 34 -54.1376 35 -54.0877 36 -55.4461 37 -53.8999 38 -54.1615 39 -55.5906 40 -54.1569 41 -54.3226 42 -55.2697 43 -54.2822 44 -54.1417 45 -57.3176 46 -55.3468 47 -55.4270 48 -57.3123 49 -55.2961 50 -55.4972 51 -55.2697 52 -55.2141 53 -56.9592 54 -57.5129 55 -55.3915 56 -54.2222 57 -54.3097 58 -55.7192 59 -54.1969 60 -54.2925 61 -55.9952 62 -54.4006 63 -54.5760 64 -55.4229 65 -54.6811 66 -54.5237 67 -57.2354 68 -55.4113 69 -55.4100 70 -57.2978 71 -55.2495 72 -55.3548 73 -55.4038 74 -55.3324 75 -57.3443 76 -57.1895 77 -55.3327 78 -54.1893 79 -54.2428 80 -55.7700 81 -54.1548 82 -54.2106 83 -56.4682 84 -55.0548 85 -55.0491 86 -56.0634 87 -55.1963 88 -54.6348 89 -57.8818 90 -55.6143 91 -55.6212 92 -57.7329 93 -55.4285 94 -55.4578 95 -55.4377 96 -55.4136 97 -57.3608 98 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-37.8736 176 -38.1847 177 -38.2738 178 -37.2813 179 -37.6865 180 -37.3829 181 -37.2126 182 -37.8855 183 -38.1195 184 -38.1935 185 -37.7578 186 -38.3342 187 -38.3700 188 -37.7116 189 -37.7575 190 -37.6120 191 -37.8243 192 -36.9015 193 -37.0559 194 -37.3494 195 -37.5869 196 -39.8637 197 -36.8301 E-fermi : -0.4080 XC(G=0): -7.3491 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9865 2.00000 2 -22.6427 2.00000 3 -22.6399 2.00000 4 -22.6248 2.00000 5 -22.6241 2.00000 6 -22.5754 2.00000 7 -22.5511 2.00000 8 -22.5323 2.00000 9 -22.4684 2.00000 10 -22.4425 2.00000 11 -22.4013 2.00000 12 -22.3950 2.00000 13 -22.3542 2.00000 14 -22.2841 2.00000 15 -22.2256 2.00000 16 -22.1098 2.00000 17 -22.0910 2.00000 18 -21.9834 2.00000 19 -21.9348 2.00000 20 -21.8963 2.00000 21 -21.8894 2.00000 22 -21.8667 2.00000 23 -21.7988 2.00000 24 -21.7431 2.00000 25 -21.5068 2.00000 26 -20.2654 2.00000 27 -19.9363 2.00000 28 -19.8757 2.00000 29 -19.8629 2.00000 30 -19.7726 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-.411E-04 0.367E-03 ----------------------------------------------------------------------------------------------- 0.857E+01 0.440E+01 0.603E+02 0.130E-11 0.288E-12 0.302E-12 -.859E+01 -.443E+01 -.603E+02 -.619E-02 0.802E-02 -.217E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60400 6.02510 11.86649 0.015856 0.001749 0.007941 0.29793 6.72548 12.46593 0.016287 0.003157 0.014830 0.38296 8.00113 11.88937 0.012302 -0.003959 0.013102 12.77332 8.11670 10.85847 0.016321 -0.016226 0.021531 1.30619 8.94460 12.32620 -0.007053 -0.006860 -0.003213 2.11994 8.52913 13.37383 -0.007588 -0.010761 -0.003014 2.04733 7.24517 0.46279 -0.002260 0.003416 -0.001979 1.14060 6.29212 0.01394 -0.000015 0.001509 0.002071 2.89902 7.21395 1.68018 -0.004547 0.026818 -0.008162 3.01357 9.35968 0.74465 0.002014 -0.005162 0.010336 3.66057 9.11340 3.11142 -0.007078 0.002968 0.010144 4.59200 10.14018 3.25110 0.000388 0.011027 0.017275 4.67526 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-0.032112 -0.026800 0.046287 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6265766708 eV energy without entropy= -1428.6756585854 energy(sigma->0) = -1428.64293731 d Force = 0.6177548E-03[ 0.334E-03, 0.902E-03] d Energy = 0.6299894E-03-0.122E-04 d Force =-0.5556079E+00[-0.557E+00,-0.554E+00] d Ewald =-0.5556071E+00-0.738E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000630 1 .order -0.000618 -0.000902 -0.000334 (g-gl).g = 0.276E-02 g.g = 0.266E-02 gl.gl = 0.311E-02 g(Force) = 0.266E-02 g(Stress)= 0.000E+00 ortho = 0.184E-03 gamma = 0.88822 trial = 0.31913 opt step = 0.50638 (harmonic = 0.50638) maximal distance =0.00136574 next E = -1428.626662 (d E = -0.00072) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3875328E-04 (-0.3972908E-02) number of electron 692.0000081 magnetization augmentation part 29.4970628 magnetization free energy = -0.142862661797E+04 energy without entropy= -0.142867578356E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.7377971E-04 (-0.9040587E-04) number of electron 692.0000081 magnetization augmentation part 29.4969621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9525 0.9525 free energy = -0.142862669175E+04 energy without entropy= -0.142867587657E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 3) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4770889E-05 (-0.2293872E-05) number of electron 692.0000081 magnetization augmentation part 29.4969621 magnetization free energy = -0.142862668698E+04 energy without entropy= -0.142867589125E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1552 2 -55.2376 3 -55.2558 4 -57.1760 5 -55.1002 6 -55.3042 7 -55.3213 8 -55.2045 9 -57.2482 10 -57.2652 11 -55.3577 12 -54.4400 13 -54.3209 14 -55.8760 15 -54.3798 16 -54.4912 17 -55.6956 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----------------------------------------------------------------------------------------------- 0.857E+01 0.442E+01 0.603E+02 0.275E-12 0.636E-12 0.700E-12 -.861E+01 -.446E+01 -.603E+02 0.113E-01 0.129E-01 0.153E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60401 6.02494 11.86646 0.021719 0.012277 0.007443 0.29781 6.72526 12.46602 0.023412 0.013707 0.014984 0.38291 8.00113 11.88936 0.012513 -0.011124 0.016788 12.77325 8.11675 10.85833 0.023853 -0.036655 0.041620 1.30618 8.94458 12.32613 -0.002910 -0.002605 -0.000143 2.12014 8.52932 13.37390 -0.013537 -0.022246 -0.004206 2.04743 7.24511 0.46292 0.001578 0.011678 -0.000736 1.14071 6.29205 0.01411 -0.004312 -0.002763 0.001279 2.89919 7.21394 1.68068 -0.013885 0.043526 -0.028206 3.01369 9.35991 0.74474 -0.004449 -0.019589 0.011070 3.66054 9.11363 3.11163 -0.008844 -0.000812 0.005218 4.59205 10.14023 3.25102 -0.000087 0.013537 0.023161 4.67533 10.85522 4.44758 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8.78229 10.92863 6.93784 0.006660 -0.011670 -0.015565 10.24288 9.73585 2.71646 0.001932 0.003800 0.001500 1.34623 9.95243 11.91872 0.004607 0.001604 0.000181 1.04725 5.30461 0.46676 0.001136 -0.002358 0.005693 5.22738 10.41159 2.41112 0.007374 0.000542 -0.010287 5.38288 11.67703 4.54067 0.006527 0.002634 -0.003668 2.21808 9.26072 6.19319 0.010210 0.013287 -0.005224 2.07766 7.98497 4.06556 -0.010653 -0.005808 0.005669 6.49862 11.63674 6.70754 0.010654 -0.002456 0.000129 7.51991 0.08921 7.70961 -0.007172 0.007240 0.012473 3.60673 1.72695 8.49268 -0.001204 0.010270 0.008146 2.58162 13.21839 7.49645 0.000291 0.006263 0.000488 5.37263 6.21411 9.68488 -0.000330 0.009523 -0.005758 8.93617 3.32726 11.86186 0.004331 -0.012772 0.003362 10.29273 7.73775 0.77360 -0.001395 -0.005284 -0.006183 12.03070 9.47891 0.84788 -0.004771 -0.002260 0.005796 10.14087 11.53190 11.04524 -0.001042 0.009843 -0.012193 8.40445 9.78469 10.93491 0.015335 -0.012537 -0.001002 1.24673 11.90419 0.10389 -0.001907 -0.007091 0.003334 1.81037 12.59868 2.42129 -0.000330 -0.000006 0.000089 11.07704 13.13319 3.24840 -0.000463 0.003278 -0.001823 10.51547 12.33961 0.97768 0.001665 -0.001342 0.000248 1.47329 1.84237 7.60465 -0.003101 -0.002305 -0.001980 10.92852 12.28793 7.71042 -0.005577 -0.006131 -0.001271 9.80737 1.12072 11.94029 -0.002117 -0.000401 -0.002896 9.16136 1.90130 0.71098 0.001417 -0.000422 -0.004319 13.28546 2.69448 1.64223 -0.004364 -0.001755 -0.000681 0.48658 1.86565 12.88601 -0.004457 -0.000730 0.000383 8.96873 4.08792 1.18302 -0.010260 0.002802 0.008114 7.05822 5.27131 2.22876 -0.001762 0.006963 0.006406 8.49809 4.16069 6.12705 -0.000338 0.002940 -0.004373 10.39302 2.91996 5.07051 -0.001375 0.000483 -0.000010 7.26368 9.14178 7.21520 0.003168 0.011558 0.005729 3.14803 6.19225 7.17314 -0.002296 -0.001345 -0.000454 1.12060 10.20098 9.29104 -0.005344 -0.002558 -0.003044 13.43002 12.19623 9.93334 -0.006685 0.000458 -0.007855 3.59264 0.31762 11.53459 0.002986 0.004921 -0.002003 4.75957 11.73975 11.03200 -0.013321 -0.006540 -0.011565 13.23069 3.37711 11.21115 -0.003630 0.002967 0.006465 11.51026 3.44418 9.42131 -0.000317 -0.001140 -0.004458 1.17713 5.03403 6.92395 -0.002250 -0.001261 0.000530 2.91036 4.42424 8.57807 0.010282 -0.005219 -0.010628 11.82327 7.32895 3.71916 -0.001111 -0.000839 -0.001585 9.73876 8.46373 8.21708 -0.011962 0.006563 0.016881 7.79719 10.70748 2.44898 0.001583 -0.007085 0.004276 6.37404 12.60135 1.72957 -0.000675 -0.003078 -0.005111 7.86130 1.42516 5.00179 0.009024 0.022243 0.018531 9.29572 13.06257 5.73348 -0.000285 -0.010481 0.000828 4.00894 2.71616 3.03959 0.007622 -0.002482 0.002385 2.83886 3.46582 0.96317 -0.002005 0.009320 0.008551 5.87986 1.55006 12.04962 -0.001100 -0.002571 0.001023 7.06895 0.86817 0.62180 -0.001628 -0.006769 -0.003595 11.27934 6.66646 10.34249 -0.019008 -0.011189 -0.014427 3.76043 2.88820 12.20064 -0.005185 -0.000355 0.001441 ----------------------------------------------------------------------------------- total drift: -0.029037 -0.029293 0.038138 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6266869774 eV energy without entropy= -1428.6758912521 energy(sigma->0) = -1428.64308840 d Force = 0.1057907E-03[ 0.159E-04, 0.196E-03] d Energy = 0.1103066E-03-0.452E-05 d Force =-0.3270457E+00[-0.327E+00,-0.327E+00] d Ewald =-0.3270458E+00 0.114E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4102342E-03 (-0.8019908E-02) number of electron 692.0000082 magnetization augmentation part 29.4967332 magnetization free energy = -0.142862710198E+04 energy without entropy= -0.142867633189E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1410786E-03 (-0.1733709E-03) number of electron 692.0000082 magnetization augmentation part 29.4963214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9662 0.9662 free energy = -0.142862724306E+04 energy without entropy= -0.142867646941E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 3) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.7112496E-05 (-0.4490865E-05) number of electron 692.0000082 magnetization augmentation part 29.4963214 magnetization free energy = -0.142862723595E+04 energy without entropy= -0.142867647163E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1545 2 -55.2379 3 -55.2561 4 -57.1745 5 -55.1005 6 -55.3043 7 -55.3216 8 -55.2051 9 -57.2476 10 -57.2654 11 -55.3583 12 -54.4407 13 -54.3217 14 -55.8757 15 -54.3802 16 -54.4919 17 -55.6950 18 -54.2712 19 -54.3755 20 -55.4256 21 -54.4245 22 -54.2621 23 -57.4378 24 -55.5481 25 -55.5455 26 -57.4831 27 -55.4455 28 -55.5528 29 -55.5195 30 -55.3674 31 -57.4156 32 -57.4620 33 -55.3407 34 -54.1384 35 -54.0882 36 -55.4471 37 -53.9010 38 -54.1623 39 -55.5912 40 -54.1573 41 -54.3229 42 -55.2701 43 -54.2826 44 -54.1419 45 -57.3185 46 -55.3467 47 -55.4270 48 -57.3124 49 -55.2964 50 -55.4973 51 -55.2695 52 -55.2144 53 -56.9593 54 -57.5118 55 -55.3916 56 -54.2226 57 -54.3102 58 -55.7196 59 -54.1971 60 -54.2926 61 -55.9958 62 -54.4014 63 -54.5768 64 -55.4235 65 -54.6814 66 -54.5243 67 -57.2342 68 -55.4111 69 -55.4097 70 -57.2976 71 -55.2494 72 -55.3544 73 -55.4033 74 -55.3324 75 -57.3431 76 -57.1889 77 -55.3315 78 -54.1889 79 -54.2426 80 -55.7688 81 -54.1536 82 -54.2091 83 -56.4673 84 -55.0543 85 -55.0495 86 -56.0632 87 -55.1958 88 -54.6348 89 -57.8820 90 -55.6146 91 -55.6214 92 -57.7323 93 -55.4287 94 -55.4579 95 -55.4382 96 -55.4145 97 -57.3617 98 -57.3100 99 -55.4723 100 -54.5616 101 -54.4492 102 -55.8802 103 -54.3311 104 -54.5416 105 -55.4790 106 -53.8082 107 -53.8656 108 -53.6674 109 -53.9941 110 -54.0604 111 -70.2770 112 -70.6200 113 -70.9160 114 -70.8790 115 -70.6966 116 -70.5785 117 -70.6082 118 -70.7058 119 -71.1977 120 -70.8060 121 -77.2608 122 -75.8474 123 -75.8204 124 -75.9498 125 -76.0041 126 -76.8711 127 -76.1075 128 -76.2015 129 -76.1539 130 -76.1622 131 -77.3133 132 -76.0963 133 -75.9494 134 -75.5410 135 -75.7718 136 -77.1885 137 -75.8608 138 -76.0284 139 -76.0258 140 -75.8933 141 -77.1403 142 -76.6974 143 -76.4528 144 -76.0725 145 -75.9967 146 -37.9569 147 -38.1067 148 -37.6262 149 -37.6320 150 -37.7532 151 -37.7670 152 -37.4845 153 -37.5156 154 -37.7565 155 -37.6589 156 -38.4138 157 -38.2246 158 -37.2914 159 -37.4220 160 -36.9705 161 -37.2873 162 -37.3419 163 -37.4327 164 -37.5877 165 -37.4515 166 -38.2964 167 -38.1267 168 -37.2581 169 -37.7297 170 -37.4208 171 -37.4481 172 -37.6318 173 -37.7318 174 -38.0398 175 -37.8734 176 -38.1854 177 -38.2739 178 -37.2801 179 -37.6881 180 -37.3807 181 -37.2134 182 -37.8859 183 -38.1195 184 -38.1928 185 -37.7549 186 -38.3380 187 -38.3760 188 -37.7117 189 -37.7595 190 -37.6142 191 -37.8268 192 -36.8986 193 -37.0545 194 -37.3479 195 -37.5859 196 -39.8624 197 -36.8295 E-fermi : -0.4082 XC(G=0): -7.3492 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9864 2.00000 2 -22.6395 2.00000 3 -22.6365 2.00000 4 -22.6232 2.00000 5 -22.6226 2.00000 6 -22.5749 2.00000 7 -22.5514 2.00000 8 -22.5320 2.00000 9 -22.4681 2.00000 10 -22.4433 2.00000 11 -22.4006 2.00000 12 -22.3944 2.00000 13 -22.3526 2.00000 14 -22.2848 2.00000 15 -22.2259 2.00000 16 -22.1088 2.00000 17 -22.0909 2.00000 18 -21.9827 2.00000 19 -21.9353 2.00000 20 -21.8957 2.00000 21 -21.8878 2.00000 22 -21.8651 2.00000 23 -21.7988 2.00000 24 -21.7437 2.00000 25 -21.5067 2.00000 26 -20.2662 2.00000 27 -19.9363 2.00000 28 -19.8755 2.00000 29 -19.8622 2.00000 30 -19.7727 2.00000 31 -19.7351 2.00000 32 -19.7262 2.00000 33 -19.6921 2.00000 34 -19.6451 2.00000 35 -19.3853 2.00000 36 -18.1579 2.00000 37 -18.0939 2.00000 38 -17.9752 2.00000 39 -17.9305 2.00000 40 -17.7446 2.00000 41 -17.2790 2.00000 42 -17.1317 2.00000 43 -17.1113 2.00000 44 -16.9768 2.00000 45 -16.9030 2.00000 46 -16.8443 2.00000 47 -16.7652 2.00000 48 -16.6908 2.00000 49 -16.5915 2.00000 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11.39267 0.014741 -0.001457 -0.011183 10.93180 2.78577 2.61355 -0.004943 0.002694 0.005413 11.95109 11.34790 5.05143 -0.000055 -0.000368 -0.003944 1.50151 1.27386 4.57554 0.007782 -0.001136 -0.002975 10.35342 13.37903 10.31695 0.003720 -0.005233 0.000665 2.25388 3.73214 11.02327 0.008933 -0.011702 -0.002040 1.23543 1.01115 10.83371 -0.015473 0.003898 -0.012516 4.71073 4.46261 5.12345 0.009687 0.014391 0.002681 8.18244 7.47595 4.87171 -0.021551 -0.006330 0.015405 2.02486 8.14784 9.15822 0.012580 0.002750 -0.008488 5.93747 10.64425 9.38197 -0.011118 0.001233 -0.001721 6.20491 1.43961 3.14706 0.010954 -0.003595 0.008801 10.52270 5.69829 9.00827 0.004105 0.008342 -0.004378 13.04908 4.93843 5.21071 0.002023 -0.000351 -0.001570 8.78227 10.92829 6.93820 0.002910 -0.006766 -0.012129 10.24296 9.73606 2.71659 0.001491 0.002486 0.009004 1.34622 9.95257 11.91853 0.003912 -0.005663 0.002598 1.04746 5.30432 0.46730 0.001349 0.005760 0.001362 5.22751 10.41153 2.41091 0.003031 -0.000713 -0.003802 5.38337 11.67727 4.54043 0.001539 -0.001849 -0.002128 2.21821 9.26128 6.19353 0.012895 0.015075 -0.007150 2.07735 7.98504 4.06617 -0.004385 0.000873 0.006011 6.49917 11.63721 6.70785 0.008514 -0.001479 0.000051 7.52009 0.08946 7.71015 -0.007876 0.008392 0.013100 3.60630 1.72720 8.49287 0.001085 0.011015 0.008900 2.58180 13.21879 7.49659 -0.004090 0.004819 -0.000548 5.37255 6.21406 9.68436 -0.000586 0.009946 -0.006020 8.93637 3.32733 11.86225 0.004299 -0.013486 0.003083 10.29282 7.73736 0.77359 -0.002390 -0.003749 -0.007869 12.03039 9.47876 0.84808 -0.003670 -0.001096 0.005549 10.14060 11.53178 11.04490 0.000359 0.007680 -0.009702 8.40458 9.78409 10.93444 0.015173 -0.012500 -0.000536 1.24672 11.90387 0.10391 -0.003561 -0.006665 0.005007 1.81045 12.59867 2.42116 -0.001832 -0.000159 0.000396 11.07707 13.13333 3.24835 -0.001782 0.003091 -0.001849 10.51548 12.33963 0.97774 -0.000543 -0.002179 -0.001164 1.47341 1.84244 7.60444 -0.004493 -0.003602 -0.001609 10.92843 12.28784 7.71062 -0.003120 -0.003815 -0.002265 9.80729 1.12070 11.94029 -0.002949 -0.000305 -0.003484 9.16129 1.90128 0.71079 -0.001033 0.000066 -0.002758 13.28534 2.69440 1.64224 -0.004548 -0.001534 -0.000679 0.48648 1.86561 12.88607 -0.003437 -0.000602 -0.000276 8.96827 4.08803 1.18303 -0.009025 0.002881 0.005385 7.05808 5.27165 2.22879 -0.003286 0.007390 0.005664 8.49810 4.16078 6.12702 -0.001523 0.003121 -0.001718 10.39290 2.92001 5.07053 -0.001707 0.000962 -0.000847 7.26382 9.14190 7.21512 0.001343 0.010127 0.005199 3.14765 6.19242 7.17344 -0.000994 -0.001557 -0.001161 1.12006 10.20083 9.29091 -0.003812 -0.001335 -0.002699 13.42990 12.19612 9.93291 -0.008813 0.002311 -0.007317 3.59288 0.31729 11.53438 0.001435 0.004647 -0.003061 4.75934 11.73956 11.03170 -0.009150 -0.008425 -0.011395 13.23070 3.37677 11.21087 -0.003738 0.004487 0.006932 11.51016 3.44407 9.42123 -0.000401 -0.000629 -0.004601 1.17700 5.03406 6.92380 -0.002384 -0.001110 -0.000598 2.91049 4.42398 8.57767 0.003750 -0.006956 -0.009191 11.82300 7.32919 3.71903 0.001112 -0.002965 -0.004604 9.73859 8.46371 8.21735 -0.013281 0.007169 0.019206 7.79706 10.70702 2.44886 0.002772 -0.003743 0.007076 6.37435 12.60104 1.72962 -0.001869 -0.001588 -0.005457 7.86190 1.42503 5.00214 0.008390 0.020680 0.017139 9.29585 13.06215 5.73380 0.000745 -0.012008 0.000443 4.00939 2.71604 3.03995 0.009470 -0.004038 -0.003182 2.83912 3.46610 0.96368 0.001688 0.006153 0.007319 5.87977 1.55005 12.04952 -0.001845 -0.002917 0.005094 7.06908 0.86781 0.62155 -0.005049 -0.005210 -0.001803 11.27936 6.66624 10.34244 -0.016011 -0.009794 -0.012312 3.76026 2.88803 12.20095 -0.003724 -0.000671 0.001531 ----------------------------------------------------------------------------------- total drift: -0.025670 -0.027498 0.040895 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6272359486 eV energy without entropy= -1428.6764716312 energy(sigma->0) = -1428.64364784 d Force = 0.5425092E-03[ 0.428E-03, 0.657E-03] d Energy = 0.5489712E-03-0.646E-05 d Force =-0.6261107E+00[-0.627E+00,-0.626E+00] d Ewald =-0.6261096E+00-0.106E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000549 1 .order -0.000543 -0.000657 -0.000428 (g-gl).g = 0.314E-02 g.g = 0.314E-02 gl.gl = 0.266E-02 g(Force) = 0.314E-02 g(Stress)= 0.000E+00 ortho = 0.848E-04 gamma = 1.18039 trial = 0.20300 opt step = 0.58289 (harmonic = 0.58289) maximal distance =0.00225822 next E = -1428.627630 (d E = -0.00094) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6309410E-04 (-0.2808405E-01) number of electron 692.0000082 magnetization augmentation part 29.4960548 magnetization free energy = -0.142862717997E+04 energy without entropy= -0.142867638658E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.4916761E-03 (-0.6060978E-03) number of electron 692.0000082 magnetization augmentation part 29.4952738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9622 0.9622 free energy = -0.142862767164E+04 energy without entropy= -0.142867684287E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.2499043E-04 (-0.1597564E-04) number of electron 692.0000082 magnetization augmentation part 29.4954670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4904 0.9985 1.9822 free energy = -0.142862764665E+04 energy without entropy= -0.142867680888E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 4) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.2712266E-05 (-0.6675809E-05) number of electron 692.0000082 magnetization augmentation part 29.4954670 magnetization free energy = -0.142862764394E+04 energy without entropy= -0.142867676305E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1542 2 -55.2394 3 -55.2580 4 -57.1744 5 -55.1028 6 -55.3065 7 -55.3243 8 -55.2072 9 -57.2499 10 -57.2681 11 -55.3617 12 -54.4437 13 -54.3241 14 -55.8774 15 -54.3834 16 -54.4952 17 -55.6946 18 -54.2704 19 -54.3748 20 -55.4247 21 -54.4231 22 -54.2604 23 -57.4374 24 -55.5471 25 -55.5449 26 -57.4822 27 -55.4446 28 -55.5519 29 -55.5190 30 -55.3664 31 -57.4142 32 -57.4630 33 -55.3409 34 -54.1381 35 -54.0884 36 -55.4480 37 -53.9014 38 -54.1627 39 -55.5915 40 -54.1575 41 -54.3231 42 -55.2703 43 -54.2825 44 -54.1414 45 -57.3193 46 -55.3471 47 -55.4277 48 -57.3114 49 -55.2967 50 -55.4973 51 -55.2697 52 -55.2149 53 -56.9597 54 -57.5116 55 -55.3920 56 -54.2223 57 -54.3096 58 -55.7195 59 -54.1971 60 -54.2928 61 -55.9954 62 -54.4005 63 -54.5756 64 -55.4226 65 -54.6804 66 -54.5239 67 -57.2311 68 -55.4091 69 -55.4081 70 -57.2972 71 -55.2487 72 -55.3539 73 -55.4028 74 -55.3312 75 -57.3422 76 -57.1893 77 -55.3312 78 -54.1882 79 -54.2429 80 -55.7694 81 -54.1545 82 -54.2092 83 -56.4662 84 -55.0534 85 -55.0496 86 -56.0632 87 -55.1950 88 -54.6338 89 -57.8821 90 -55.6129 91 -55.6199 92 -57.7314 93 -55.4275 94 -55.4569 95 -55.4370 96 -55.4128 97 -57.3626 98 -57.3083 99 -55.4711 100 -54.5610 101 -54.4484 102 -55.8804 103 -54.3307 104 -54.5414 105 -55.4792 106 -53.8092 107 -53.8665 108 -53.6677 109 -53.9948 110 -54.0608 111 -70.2777 112 -70.6254 113 -70.9167 114 -70.8798 115 -70.6978 116 -70.5789 117 -70.6049 118 -70.7053 119 -71.1989 120 -70.8047 121 -77.2631 122 -75.8465 123 -75.8172 124 -75.9472 125 -76.0044 126 -76.8726 127 -76.1077 128 -76.1978 129 -76.1488 130 -76.1664 131 -77.3137 132 -76.0980 133 -75.9436 134 -75.5411 135 -75.7704 136 -77.1892 137 -75.8626 138 -76.0307 139 -76.0248 140 -75.8942 141 -77.1406 142 -76.6987 143 -76.4519 144 -76.0751 145 -75.9947 146 -37.9543 147 -38.1029 148 -37.6252 149 -37.6307 150 -37.7539 151 -37.7651 152 -37.4829 153 -37.5164 154 -37.7559 155 -37.6594 156 -38.4148 157 -38.2250 158 -37.2905 159 -37.4226 160 -36.9696 161 -37.2894 162 -37.3408 163 -37.4321 164 -37.5880 165 -37.4522 166 -38.2956 167 -38.1262 168 -37.2581 169 -37.7309 170 -37.4209 171 -37.4490 172 -37.6322 173 -37.7321 174 -38.0408 175 -37.8730 176 -38.1853 177 -38.2733 178 -37.2789 179 -37.6890 180 -37.3809 181 -37.2176 182 -37.8865 183 -38.1199 184 -38.1925 185 -37.7503 186 -38.3404 187 -38.3779 188 -37.7108 189 -37.7597 190 -37.6132 191 -37.8284 192 -36.8959 193 -37.0531 194 -37.3467 195 -37.5841 196 -39.8613 197 -36.8291 E-fermi : -0.4081 XC(G=0): -7.3492 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9874 2.00000 2 -22.6394 2.00000 3 -22.6366 2.00000 4 -22.6213 2.00000 5 -22.6194 2.00000 6 -22.5727 2.00000 7 -22.5519 2.00000 8 -22.5318 2.00000 9 -22.4671 2.00000 10 -22.4430 2.00000 11 -22.4037 2.00000 12 -22.3924 2.00000 13 -22.3520 2.00000 14 -22.2851 2.00000 15 -22.2230 2.00000 16 -22.1056 2.00000 17 -22.0887 2.00000 18 -21.9825 2.00000 19 -21.9290 2.00000 20 -21.8904 2.00000 21 -21.8877 2.00000 22 -21.8727 2.00000 23 -21.7985 2.00000 24 -21.7379 2.00000 25 -21.5047 2.00000 26 -20.2678 2.00000 27 -19.9369 2.00000 28 -19.8758 2.00000 29 -19.8609 2.00000 30 -19.7726 2.00000 31 -19.7351 2.00000 32 -19.7289 2.00000 33 -19.6916 2.00000 34 -19.6447 2.00000 35 -19.3843 2.00000 36 -18.1582 2.00000 37 -18.0945 2.00000 38 -17.9754 2.00000 39 -17.9296 2.00000 40 -17.7450 2.00000 41 -17.2786 2.00000 42 -17.1311 2.00000 43 -17.1112 2.00000 44 -16.9761 2.00000 45 -16.9039 2.00000 46 -16.8455 2.00000 47 -16.7655 2.00000 48 -16.6907 2.00000 49 -16.5915 2.00000 50 -16.4068 2.00000 51 -16.0198 2.00000 52 -15.9523 2.00000 53 -15.8592 2.00000 54 -15.7549 2.00000 55 -15.6203 2.00000 56 -15.3638 2.00000 57 -15.2681 2.00000 58 -15.2450 2.00000 59 -15.0671 2.00000 60 -15.0028 2.00000 61 -14.9867 2.00000 62 -14.7810 2.00000 63 -14.7501 2.00000 64 -14.7207 2.00000 65 -14.4235 2.00000 66 -14.3353 2.00000 67 -14.2916 2.00000 68 -14.2162 2.00000 69 -14.1973 2.00000 70 -14.1755 2.00000 71 -14.0833 2.00000 72 -14.0345 2.00000 73 -13.9901 2.00000 74 -13.9709 2.00000 75 -13.9275 2.00000 76 -13.8695 2.00000 77 -13.7169 2.00000 78 -13.6481 2.00000 79 -13.4951 2.00000 80 -13.3910 2.00000 81 -13.0434 2.00000 82 -12.9209 2.00000 83 -12.8760 2.00000 84 -12.7743 2.00000 85 -12.6653 2.00000 86 -12.5650 2.00000 87 -12.5462 2.00000 88 -12.5116 2.00000 89 -12.4518 2.00000 90 -12.2901 2.00000 91 -12.1698 2.00000 92 -11.9955 2.00000 93 -11.9550 2.00000 94 -11.7446 2.00000 95 -11.6970 2.00000 96 -11.6213 2.00000 97 -11.4597 2.00000 98 -11.4497 2.00000 99 -11.3254 2.00000 100 -11.1995 2.00000 101 -11.1671 2.00000 102 -11.0734 2.00000 103 -11.0416 2.00000 104 -10.9918 2.00000 105 -10.9728 2.00000 106 -10.8988 2.00000 107 -10.8332 2.00000 108 -10.6919 2.00000 109 -10.6474 2.00000 110 -10.5738 2.00000 111 -10.5477 2.00000 112 -10.5317 2.00000 113 -10.4230 2.00000 114 -10.3784 2.00000 115 -10.3359 2.00000 116 -10.2694 2.00000 117 -10.2662 2.00000 118 -10.2014 2.00000 119 -10.1874 2.00000 120 -10.0987 2.00000 121 -10.0571 2.00000 122 -10.0063 2.00000 123 -9.9214 2.00000 124 -9.8038 2.00000 125 -9.7142 2.00000 126 -9.5748 2.00000 127 -9.4760 2.00000 128 -9.4198 2.00000 129 -9.3336 2.00000 130 -9.2212 2.00000 131 -9.1748 2.00000 132 -9.1164 2.00000 133 -9.0981 2.00000 134 -9.0425 2.00000 135 -8.9471 2.00000 136 -8.8614 2.00000 137 -8.8179 2.00000 138 -8.8012 2.00000 139 -8.7901 2.00000 140 -8.7082 2.00000 141 -8.6954 2.00000 142 -8.4668 2.00000 143 -8.4027 2.00000 144 -8.3479 2.00000 145 -8.2850 2.00000 146 -8.1396 2.00000 147 -8.1050 2.00000 148 -8.0757 2.00000 149 -8.0066 2.00000 150 -7.9015 2.00000 151 -7.8579 2.00000 152 -7.8362 2.00000 153 -7.7937 2.00000 154 -7.7825 2.00000 155 -7.7065 2.00000 156 -7.6653 2.00000 157 -7.6212 2.00000 158 -7.5708 2.00000 159 -7.5274 2.00000 160 -7.4187 2.00000 161 -7.3895 2.00000 162 -7.3430 2.00000 163 -7.2959 2.00000 164 -7.2141 2.00000 165 -7.1961 2.00000 166 -7.1609 2.00000 167 -7.1395 2.00000 168 -7.1226 2.00000 169 -7.1154 2.00000 170 -7.0997 2.00000 171 -7.0553 2.00000 172 -7.0340 2.00000 173 -7.0228 2.00000 174 -7.0015 2.00000 175 -6.9626 2.00000 176 -6.9362 2.00000 177 -6.9109 2.00000 178 -6.8875 2.00000 179 -6.8536 2.00000 180 -6.8199 2.00000 181 -6.8107 2.00000 182 -6.7949 2.00000 183 -6.7473 2.00000 184 -6.7399 2.00000 185 -6.6899 2.00000 186 -6.6853 2.00000 187 -6.6611 2.00000 188 -6.6375 2.00000 189 -6.5885 2.00000 190 -6.5717 2.00000 191 -6.5236 2.00000 192 -6.4790 2.00000 193 -6.4598 2.00000 194 -6.4411 2.00000 195 -6.3989 2.00000 196 -6.3817 2.00000 197 -6.3763 2.00000 198 -6.3550 2.00000 199 -6.3368 2.00000 200 -6.2948 2.00000 201 -6.2691 2.00000 202 -6.2283 2.00000 203 -6.1944 2.00000 204 -6.1824 2.00000 205 -6.1455 2.00000 206 -6.1279 2.00000 207 -6.1024 2.00000 208 -6.0967 2.00000 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3802.93757 136.56076 -2974.67017 -194.57843 2260.94146 1107.77787 Hartree 6012.19267 9679.26481 6527.68877 -318.13053 1155.49419 204.02627 E(xc) -2772.10922 -2773.78739 -2771.74101 0.99305 5.78960 4.85855 Local -10841.32420-18536.14123-12242.59266 539.59750 -3345.51803 -1233.21009 n-local -1259.41033 -1258.12703 -1257.35257 -8.21263 0.05129 -5.06349 augment 137.11358 139.40645 140.85384 -0.36107 2.28937 0.26554 Kinetic 11608.76978 11697.79368 11661.02474 -17.01240 -80.71233 -75.06292 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.8908966 -19.2155632 -20.9746723 2.2954965 -1.6644416 3.5917349 in kB -14.2768957 -12.5320856 -13.6793487 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3967670E-03 (-0.8632682E-02) number of electron 692.0000083 magnetization augmentation part 29.4960067 magnetization free energy = -0.142862804342E+04 energy without entropy= -0.142867716294E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1477039E-03 (-0.1810689E-03) number of electron 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Hartree 6013.42171 9680.16553 6527.03766 -317.95458 1155.18367 204.49485 E(xc) -2772.11342 -2773.79289 -2771.74472 0.99262 5.78759 4.86014 Local -10843.79340-18537.95806-12241.33652 539.34989 -3344.53197 -1234.37140 n-local -1259.39737 -1258.12873 -1257.35086 -8.20856 0.05355 -5.06669 augment 137.10853 139.40864 140.84927 -0.36086 2.29115 0.26499 Kinetic 11608.68077 11697.95597 11660.94976 -16.99904 -80.61124 -75.07999 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.9656631 -19.1429046 -21.0185240 2.2865257 -1.6720154 3.6032722 in kB -14.3256571 -12.4846989 -13.7079481 1.4912358 -1.0904620 2.3499970 external PRESSURE = -13.5061014 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 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3.66000 9.11473 3.11291 -0.006183 0.003354 0.006690 4.59234 10.14109 3.25157 0.003889 0.006942 0.001415 4.67614 10.85647 4.44785 0.024113 0.019953 -0.015524 3.82304 10.52690 5.49867 0.003300 0.020170 0.030002 2.89711 9.48306 5.36895 -0.006649 0.005838 0.008358 2.81608 8.77853 4.18085 -0.010429 0.000889 0.006393 4.46631 12.33774 7.01697 0.015172 0.021333 0.001180 5.85498 12.44353 7.05256 -0.005957 -0.005755 0.001388 6.43624 0.03641 7.62593 -0.010004 0.009825 0.007125 5.62621 1.04683 8.14977 0.013136 0.008729 0.012148 4.23348 0.94746 8.07125 -0.001837 -0.006851 -0.004357 3.65982 13.36159 7.50266 0.016913 0.002991 0.001965 7.18041 2.08126 9.84670 0.002362 0.001502 0.010513 7.29833 3.45291 10.41673 -0.004105 -0.000830 -0.005089 6.33804 4.26460 9.80478 -0.005433 -0.018212 -0.016903 5.65141 3.46363 8.76515 0.002306 0.002738 0.003486 6.13490 5.59669 10.15501 0.016061 0.003300 0.003548 7.01098 6.08365 11.11826 0.001885 -0.000736 -0.001110 7.99105 5.27951 11.70612 0.011979 0.013304 0.004429 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0.010731 0.011266 -0.007170 0.61111 1.17802 7.63629 -0.006716 0.000943 0.000046 13.31391 0.97272 8.78647 0.003033 -0.001521 -0.000940 12.15253 0.20503 8.76509 -0.004827 0.005559 0.007377 11.78895 12.95802 7.67727 -0.001826 -0.006653 -0.003346 11.45927 0.31007 10.06213 0.007544 -0.008734 -0.005376 0.04669 1.49976 10.19951 0.011873 -0.008590 -0.008722 11.92367 1.48286 12.21724 0.004439 -0.002384 -0.005651 10.57374 1.49491 12.61601 0.005466 -0.000411 -0.004561 10.20884 1.94092 0.41446 0.000647 0.001147 -0.004600 11.18035 2.40789 1.30131 -0.007656 0.008174 0.004655 12.52576 2.37490 0.92636 -0.001727 0.001340 0.004673 12.89867 1.90410 13.14095 -0.004049 -0.000743 0.002517 9.78451 3.40396 3.06211 -0.001548 0.005969 -0.009282 8.83744 4.05205 2.26150 -0.003192 -0.001143 0.007249 7.77314 4.73765 2.85483 0.000297 0.002118 0.005410 7.64458 4.78186 4.24196 -0.010634 -0.006954 0.004264 8.58650 4.11531 5.03917 0.003715 0.001891 -0.009668 9.64470 3.42669 4.45832 0.000872 -0.001741 -0.006079 5.41100 5.41096 5.41225 -0.004080 0.013767 0.010185 5.13548 6.55373 6.35924 -0.003482 0.007761 0.003229 6.24467 7.40833 6.34582 0.002985 0.000422 -0.005869 7.18868 6.91748 5.31672 -0.022278 -0.020145 0.003179 6.38998 8.49161 7.20958 -0.012590 0.007739 0.013982 5.32037 8.70309 8.06937 -0.006650 0.005772 -0.003063 4.16573 7.91847 8.03253 -0.005680 0.007169 0.006572 4.04214 6.81057 7.18915 0.000745 0.005387 -0.002589 3.16280 8.54822 8.94229 0.009625 0.005484 -0.005514 5.12282 9.80633 9.04187 -0.004657 -0.000754 -0.010096 3.06057 10.84483 10.01236 0.009665 -0.009895 -0.007055 1.69601 11.00189 9.74421 -0.003367 -0.000523 -0.005607 1.02806 12.17385 10.09252 0.004510 0.006490 -0.000300 1.73230 13.25577 10.62997 -0.010423 0.012748 -0.002273 3.06222 13.05436 11.01739 -0.004864 0.011263 0.002255 3.71940 11.85573 10.73523 -0.021351 0.003567 -0.006885 1.49170 3.65769 10.05171 0.011975 -0.001934 -0.014207 0.09290 3.07617 10.20091 -0.010063 0.007077 -0.001709 12.56647 3.60898 9.21367 -0.000146 0.000847 -0.001107 12.96275 4.33155 8.13907 -0.003160 -0.000805 0.001581 0.90224 4.55325 7.86257 0.006356 0.001837 -0.001640 1.85803 4.20578 8.75446 0.006896 0.000003 -0.010968 11.07762 5.90811 7.93089 0.006409 -0.002809 -0.009049 10.87038 7.03604 7.01503 0.003844 -0.007952 0.011148 11.51489 6.75118 5.80241 0.001394 -0.000676 -0.001077 12.30135 5.50439 5.98957 -0.000232 -0.000139 -0.008990 11.38965 7.57864 4.68796 -0.010544 0.011692 0.011063 10.63237 8.72697 4.90288 -0.012459 0.023615 -0.004028 10.11022 9.05821 6.15527 -0.012873 0.019878 -0.003866 10.18723 8.21933 7.25583 0.009689 0.007958 -0.013324 9.33627 10.31053 6.03283 0.001490 -0.002862 -0.022854 10.10102 9.71639 3.92500 0.003100 -0.009377 0.002797 8.61787 11.75138 4.15000 0.016434 -0.023084 0.015312 7.82185 11.64299 3.00444 0.007177 -0.010396 0.007020 7.02930 12.71567 2.59271 0.007397 -0.000247 0.010751 7.03346 0.36541 3.33902 0.006267 -0.012987 -0.015124 7.87525 0.48785 4.45042 -0.003888 0.001110 0.000220 8.66658 12.96354 4.85230 -0.011153 -0.002863 -0.012958 5.58428 1.73220 1.94529 0.003946 -0.012362 0.010047 4.39823 2.46536 2.05161 0.011037 0.000600 0.017153 3.75731 2.88072 0.88660 0.000639 -0.001387 0.022130 4.27963 2.56054 13.10049 -0.005588 -0.004138 0.009633 5.46184 1.82523 13.01835 -0.001032 -0.005943 -0.000959 6.13292 1.41770 0.70028 0.013853 -0.007466 -0.019635 12.06273 6.91871 10.95280 0.002427 -0.016649 0.008549 3.39620 8.53555 1.84014 0.002570 0.007154 -0.001301 6.18512 2.16251 8.83585 0.004652 -0.000130 0.015409 8.40950 7.47509 12.34898 -0.015037 0.008836 -0.006500 13.38913 13.08118 4.39416 -0.009738 -0.011956 0.003396 12.28245 1.06181 10.90195 -0.000828 -0.005972 -0.004078 6.72207 5.66208 4.90231 0.013718 0.016062 -0.008280 3.76395 9.71859 9.47594 0.011007 -0.003845 -0.007421 12.04681 5.07292 7.33740 0.001228 -0.008918 0.007507 9.31266 10.62935 4.66941 -0.010144 -0.008671 0.028783 3.78466 11.16271 6.71679 0.003727 -0.009790 -0.015771 12.18454 4.90031 12.10920 -0.000010 0.000269 -0.008812 12.52845 9.02181 10.07473 0.008936 -0.017798 0.017948 3.10161 6.28440 2.44730 -0.007770 0.035933 -0.015616 3.31833 10.53428 0.60371 0.006519 -0.013245 0.014767 12.25182 11.52464 12.64344 0.003383 0.002804 -0.013245 7.76561 1.06910 10.19109 -0.006277 -0.014207 -0.006162 4.79566 3.83822 7.97449 0.025915 -0.006364 0.026605 9.76194 5.78113 13.28195 -0.026724 -0.009684 -0.030676 6.48687 8.44593 11.38977 0.011334 0.016124 -0.007772 10.93115 2.78613 2.61338 -0.003205 0.000983 0.001502 11.95089 11.34805 5.05161 0.001330 -0.002398 -0.007325 1.50217 1.27323 4.57508 -0.012238 -0.018131 0.009715 10.35402 13.37817 10.31804 0.007744 -0.002238 -0.007448 2.25412 3.72987 11.02202 0.004437 -0.012768 -0.004971 1.23574 1.01158 10.83271 -0.009127 -0.014756 -0.009908 4.71002 4.46385 5.12413 -0.015658 -0.026183 -0.012222 8.18215 7.47583 4.87225 -0.006998 0.002299 0.009737 2.02434 8.14910 9.15860 0.013358 -0.003408 -0.012614 5.93764 10.64437 9.38112 -0.013577 0.005844 0.002421 6.20601 1.43858 3.14738 -0.002654 0.014252 0.000482 10.52263 5.69967 9.00851 0.004891 0.002198 0.001884 13.04814 4.93974 5.20992 0.000474 -0.003406 0.008444 8.78216 10.92738 6.93920 -0.004468 0.003445 -0.005863 10.24320 9.73665 2.71717 0.001012 -0.000393 0.018003 1.34623 9.95285 11.91806 0.003009 -0.018660 0.007427 1.04810 5.30368 0.46878 0.001135 0.019408 -0.006489 5.22785 10.41131 2.41038 -0.008088 -0.004162 0.012531 5.38471 11.67788 4.53974 -0.002523 -0.003463 0.002376 2.21872 9.26301 6.19441 0.014204 0.017973 -0.005077 2.07653 7.98535 4.06798 0.008697 0.015299 0.006943 6.50080 11.63854 6.70875 0.002893 0.000443 -0.000354 7.52054 0.09028 7.71182 -0.009430 0.011655 0.014755 3.60511 1.72803 8.49352 0.007851 0.010375 0.009505 2.58222 13.21997 7.49696 -0.005537 0.001790 -0.003504 5.37231 6.21398 9.68284 0.003189 0.008671 -0.003566 8.93699 3.32742 11.86338 -0.000881 -0.012474 -0.001153 10.29307 7.73624 0.77348 -0.004860 -0.002897 -0.009072 12.02946 9.47832 0.84868 -0.002148 0.002107 0.003267 10.13984 11.53146 11.04388 0.003925 0.002552 -0.004034 8.40510 9.78228 10.93310 0.014293 -0.012587 0.000364 1.24665 11.90291 0.10404 -0.005237 -0.006328 0.006354 1.81062 12.59866 2.42078 -0.006332 -0.000704 0.001106 11.07711 13.13377 3.24820 -0.003036 0.001967 -0.002704 10.51547 12.33967 0.97786 -0.004825 -0.004014 -0.003907 1.47372 1.84261 7.60383 -0.007483 -0.006472 -0.000145 10.92816 12.28757 7.71114 0.001486 0.000473 -0.005342 9.80703 1.12064 11.94023 -0.003620 0.000601 -0.003921 9.16104 1.90121 0.71024 -0.006374 0.001469 0.000982 13.28495 2.69417 1.64225 -0.002891 -0.000040 0.001378 0.48618 1.86549 12.88621 -0.001090 -0.000123 -0.001570 8.96688 4.08839 1.18306 -0.005607 0.002815 -0.000600 7.05760 5.27268 2.22891 -0.006670 0.008093 0.003865 8.49809 4.16109 6.12697 -0.004241 0.003485 0.002729 10.39253 2.92018 5.07058 -0.001159 0.001352 -0.002165 7.26422 9.14232 7.21492 -0.006119 0.005161 0.004719 3.14658 6.19289 7.17425 0.003260 -0.002136 -0.003357 1.11848 10.20041 9.29050 -0.001554 -0.000126 -0.003052 13.42945 12.19585 9.93163 -0.008096 0.007584 -0.004617 3.59356 0.31638 11.53372 -0.000996 0.005714 -0.004391 4.75866 11.73891 11.03073 -0.002881 -0.012672 -0.012279 13.23072 3.37583 11.21014 -0.003253 0.007752 0.005577 11.50988 3.44376 9.42096 -0.000882 0.000755 -0.004778 1.17661 5.03414 6.92332 -0.002106 0.000526 -0.005895 2.91080 4.42314 8.57647 -0.010201 -0.010558 -0.006109 11.82227 7.32981 3.71856 0.003561 -0.006428 -0.004638 9.73799 8.46374 8.21831 -0.010329 0.005936 0.011543 7.79671 10.70574 2.44859 0.005583 0.000773 0.011566 6.37521 12.60017 1.72970 -0.000791 0.003253 -0.000561 7.86370 1.42478 5.00326 0.006535 0.010167 0.009524 9.29625 13.06083 5.73472 0.000464 -0.016062 -0.004576 4.01079 2.71563 3.04086 0.012294 -0.006681 -0.010586 2.83996 3.46690 0.96520 0.010167 -0.001691 0.004874 5.87949 1.54999 12.04932 -0.002881 -0.004494 0.012835 7.06938 0.86676 0.62086 -0.007785 -0.004514 0.001828 11.27933 6.66556 10.34223 -0.002249 -0.005605 -0.001666 3.75976 2.88754 12.20183 0.000823 -0.001849 0.003171 ----------------------------------------------------------------------------------- total drift: -0.025872 -0.024879 0.036169 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6281836749 eV energy without entropy= -1428.6772970675 energy(sigma->0) = -1428.64455481 d Force = 0.5110532E-03[ 0.430E-03, 0.592E-03] d Energy = 0.5397346E-03-0.287E-04 d Force =-0.1514881E+01[-0.152E+01,-0.151E+01] d Ewald =-0.1514880E+01-0.698E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000540 1 .order -0.000511 -0.000592 -0.000430 (g-gl).g = 0.381E-02 g.g = 0.385E-02 gl.gl = 0.314E-02 g(Force) = 0.385E-02 g(Stress)= 0.000E+00 ortho =-0.234E-03 gamma = 1.21626 trial = 0.16578 opt step = 0.60820 (harmonic = 0.60820) maximal distance =0.00255529 next E = -1428.628729 (d E = -0.00109) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5072244E-03 (-0.6100155E-01) number of electron 692.0000084 magnetization augmentation part 29.4968434 magnetization free energy = -0.142862768390E+04 energy without entropy= -0.142867679878E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1008566E-02 (-0.1253244E-02) number of electron 692.0000084 magnetization augmentation part 29.4958395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9793 0.9793 free energy = -0.142862869246E+04 energy without entropy= -0.142867785562E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 3) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) : 0.5518574E-04 (-0.3343960E-04) number of electron 692.0000084 magnetization augmentation part 29.4964407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4916 0.9896 1.9937 free energy = -0.142862863728E+04 energy without entropy= -0.142867779508E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.3805559E-05 (-0.1250585E-04) number of electron 692.0000084 magnetization augmentation part 29.4969177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 2.3173 0.9400 0.9400 free energy = -0.142862863347E+04 energy without entropy= -0.142867783041E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 5) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1158827E-05 (-0.2423072E-05) number of electron 692.0000084 magnetization augmentation part 29.4969177 magnetization free energy = -0.142862863463E+04 energy without entropy= -0.142867780326E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1517 2 -55.2396 3 -55.2581 4 -57.1728 5 -55.1032 6 -55.3064 7 -55.3243 8 -55.2084 9 -57.2497 10 -57.2664 11 -55.3608 12 -54.4437 13 -54.3235 14 -55.8778 15 -54.3819 16 -54.4963 17 -55.6944 18 -54.2701 19 -54.3733 20 -55.4233 21 -54.4239 22 -54.2601 23 -57.4344 24 -55.5438 25 -55.5422 26 -57.4797 27 -55.4435 28 -55.5492 29 -55.5169 30 -55.3653 31 -57.4130 32 -57.4605 33 -55.3407 34 -54.1395 35 -54.0895 36 -55.4487 37 -53.9024 38 -54.1615 39 -55.5911 40 -54.1574 41 -54.3232 42 -55.2705 43 -54.2826 44 -54.1414 45 -57.3178 46 -55.3467 47 -55.4268 48 -57.3121 49 -55.2962 50 -55.4964 51 -55.2697 52 -55.2156 53 -56.9576 54 -57.5120 55 -55.3920 56 -54.2223 57 -54.3097 58 -55.7191 59 -54.1972 60 -54.2933 61 -55.9955 62 -54.4013 63 -54.5769 64 -55.4236 65 -54.6809 66 -54.5244 67 -57.2311 68 -55.4088 69 -55.4078 70 -57.2965 71 -55.2485 72 -55.3523 73 -55.4026 74 -55.3316 75 -57.3414 76 -57.1889 77 -55.3326 78 -54.1906 79 -54.2461 80 -55.7728 81 -54.1571 82 -54.2095 83 -56.4641 84 -55.0525 85 -55.0495 86 -56.0634 87 -55.1938 88 -54.6340 89 -57.8818 90 -55.6112 91 -55.6184 92 -57.7316 93 -55.4265 94 -55.4557 95 -55.4350 96 -55.4125 97 -57.3606 98 -57.3072 99 -55.4705 100 -54.5616 101 -54.4489 102 -55.8812 103 -54.3328 104 -54.5412 105 -55.4807 106 -53.8100 107 -53.8684 108 -53.6693 109 -53.9958 110 -54.0624 111 -70.2728 112 -70.6227 113 -70.9153 114 -70.8799 115 -70.6987 116 -70.5775 117 -70.6083 118 -70.7056 119 -71.2022 120 -70.8041 121 -77.2606 122 -75.8435 123 -75.8176 124 -75.9522 125 -76.0031 126 -76.8697 127 -76.1047 128 -76.2003 129 -76.1510 130 -76.1610 131 -77.3098 132 -76.0936 133 -75.9492 134 -75.5377 135 -75.7665 136 -77.1976 137 -75.8578 138 -76.0289 139 -76.0252 140 -75.8940 141 -77.1408 142 -76.6976 143 -76.4524 144 -76.0734 145 -75.9942 146 -37.9588 147 -38.1089 148 -37.6211 149 -37.6409 150 -37.7609 151 -37.7663 152 -37.4814 153 -37.5166 154 -37.7564 155 -37.6514 156 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0.001703 0.014127 0.015952 7.03010 12.71501 2.59334 -0.006281 -0.009741 -0.012990 7.03421 0.36475 3.33952 0.016966 -0.010502 -0.003809 7.87620 0.48737 4.45116 -0.007071 0.007581 0.001436 8.66707 12.96235 4.85257 -0.012526 0.019055 0.000231 5.58499 1.73118 1.94547 0.005120 -0.012716 0.013349 4.39913 2.46458 2.05241 0.009810 0.003266 0.000337 3.75766 2.88041 0.88763 0.010319 -0.004939 0.017724 4.27969 2.55998 13.10118 -0.007905 -0.003549 0.016083 5.46189 1.82423 13.01871 -0.012805 0.003699 -0.004398 6.13335 1.41642 0.70022 0.000046 0.003239 -0.012239 12.06279 6.91813 10.95330 -0.000800 -0.015120 0.001785 3.39582 8.53650 1.84103 -0.002371 0.003950 -0.007416 6.18509 2.16227 8.83696 0.005973 0.001996 0.015488 8.41033 7.47508 12.34718 -0.026513 0.001958 -0.006655 13.38900 13.08115 4.39390 -0.007740 -0.012737 -0.000275 12.28240 1.06161 10.90173 0.013073 -0.002856 0.000736 6.72179 5.66227 4.90279 0.011585 0.008160 -0.011731 3.76336 9.71943 9.47524 0.021122 -0.015205 -0.013588 12.04705 5.07413 7.33762 0.001868 -0.019660 0.009151 9.31193 10.62899 4.66993 0.000538 -0.022876 0.033844 3.78537 11.16426 6.71637 -0.001682 -0.010060 -0.005429 12.18574 4.89961 12.10865 0.003958 0.003712 -0.003175 12.52818 9.02068 10.07499 0.012348 -0.000627 0.009433 3.10163 6.28619 2.44881 -0.003032 -0.002869 0.008295 3.31839 10.53463 0.60365 0.002826 -0.021711 0.013626 12.25154 11.52416 12.64334 -0.002910 -0.002018 -0.004172 7.76607 1.06992 10.19268 -0.008428 -0.017688 -0.010030 4.79618 3.83744 7.97512 -0.007730 0.008212 -0.005241 9.76161 5.78150 13.28110 0.004822 -0.024126 -0.006122 6.48707 8.44514 11.38697 0.032804 -0.003421 0.001829 10.93051 2.78648 2.61326 -0.006078 0.000864 -0.006381 11.95066 11.34804 5.05164 0.015818 0.020869 -0.001772 1.50244 1.27225 4.57489 0.019578 0.011323 -0.011721 10.35466 13.37736 10.31898 0.011992 0.000532 -0.016915 2.25442 3.72764 11.02082 -0.004797 -0.014976 -0.015241 1.23585 1.01182 10.83163 -0.001142 -0.025031 -0.002776 4.70905 4.46449 5.12455 0.006034 -0.003562 -0.007149 8.18178 7.47576 4.87286 -0.010621 0.000949 0.012560 2.02411 8.15024 9.15878 0.001791 -0.012079 -0.013257 5.93762 10.64454 9.38036 -0.016061 0.008666 0.004850 6.20699 1.43782 3.14771 -0.007471 0.018098 -0.008046 10.52260 5.70098 9.00877 0.010440 -0.002243 -0.002711 13.04724 4.94096 5.20934 0.008730 -0.013741 0.007166 8.78196 10.92663 6.94010 -0.002166 0.002461 -0.014303 10.24341 9.73718 2.71808 0.002197 -0.001772 -0.000794 1.34627 9.95282 11.91773 0.004174 -0.015826 0.007502 1.04872 5.30337 0.47005 -0.000775 0.013810 -0.005415 5.22808 10.41107 2.41002 -0.015143 -0.006692 0.021911 5.38584 11.67830 4.53912 0.013157 0.016362 0.007149 2.21946 9.26487 6.19506 0.003283 0.016495 0.011393 2.07588 7.98583 4.06974 0.011104 0.019036 0.007147 6.50237 11.63977 6.70957 -0.001781 0.001133 -0.001128 7.52083 0.09118 7.71357 -0.010617 0.014526 0.015949 3.60408 1.72896 8.49427 0.014960 0.004705 0.007253 2.58244 13.22108 7.49727 0.013811 0.000478 -0.006610 5.37208 6.21405 9.68134 0.014601 0.002981 0.004261 8.93762 3.32729 11.86447 -0.014929 -0.006305 -0.011432 10.29324 7.73519 0.77322 -0.006775 -0.008352 -0.003923 12.02858 9.47794 0.84930 -0.003759 0.004794 -0.002192 10.13918 11.53122 11.04286 0.006309 0.000079 -0.001715 8.40579 9.78043 10.93185 0.012798 -0.012963 0.001198 1.24649 11.90194 0.10426 -0.000945 -0.007709 0.001595 1.81072 12.59864 2.42045 -0.010694 -0.001810 0.000958 11.07709 13.13421 3.24804 0.000371 -0.000288 -0.005312 10.51539 12.33965 0.97793 -0.004973 -0.004600 -0.004434 1.47391 1.84267 7.60325 -0.008591 -0.007720 0.002071 10.92794 12.28733 7.71157 0.000744 -0.000144 -0.008669 9.80673 1.12058 11.94011 -0.001370 0.002427 -0.002413 9.16072 1.90116 0.70975 -0.008227 0.002629 0.002979 13.28452 2.69394 1.64226 0.002430 0.002939 0.006785 0.48589 1.86537 12.88633 -0.000180 0.000478 -0.001982 8.96551 4.08876 1.18309 -0.002857 0.002135 -0.001806 7.05708 5.27375 2.22907 -0.007646 0.007260 0.003086 8.49804 4.16141 6.12697 -0.005590 0.003430 -0.000009 10.39215 2.92036 5.07059 0.001779 -0.000027 -0.002024 7.26456 9.14281 7.21479 -0.017378 -0.001254 0.005863 3.14561 6.19330 7.17496 0.008642 -0.002202 -0.005958 1.11700 10.20003 9.29009 -0.003292 -0.003288 -0.006143 13.42885 12.19568 9.93035 0.004317 0.012518 -0.000052 3.59416 0.31559 11.53304 0.000298 0.010357 -0.002524 4.75801 11.73814 11.02967 -0.007907 -0.014923 -0.015860 13.23068 3.37506 11.20956 -0.001687 0.009531 0.000266 11.50961 3.44347 9.42063 -0.001739 0.002046 -0.004646 1.17621 5.03420 6.92285 -0.000885 0.004279 -0.014397 2.91097 4.42223 8.57526 -0.013807 -0.011223 -0.005149 11.82168 7.33029 3.71798 -0.001414 -0.004818 0.010887 9.73722 8.46388 8.21952 0.004060 -0.000247 -0.021012 7.79646 10.70459 2.44852 0.007020 -0.003797 0.009743 6.37594 12.59938 1.72969 0.008497 0.008446 0.014940 7.86547 1.42479 5.00449 0.004428 -0.009658 -0.003765 9.29665 13.05941 5.73557 -0.005745 -0.019845 -0.016924 4.01226 2.71515 3.04150 0.010382 -0.005531 -0.001660 2.84086 3.46764 0.96667 0.013305 -0.006118 0.004385 5.87918 1.54989 12.04932 -0.001726 -0.007127 0.012581 7.06949 0.86576 0.62024 0.003030 -0.011126 0.002378 11.27917 6.66482 10.34192 0.018503 -0.001802 0.015104 3.75928 2.88707 12.20267 0.005490 -0.003280 0.006655 ----------------------------------------------------------------------------------- total drift: -0.032837 -0.021230 0.042709 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6286346324 eV energy without entropy= -1428.6778032587 energy(sigma->0) = -1428.64502417 d Force = 0.4213893E-03[-0.306E-03, 0.115E-02] d Energy = 0.4509574E-03-0.296E-04 d Force =-0.4045843E+01[-0.405E+01,-0.404E+01] d Ewald =-0.4045843E+01-0.450E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2881934E-03 (-0.9398026E-02) number of electron 692.0000085 magnetization augmentation part 29.4970025 magnetization free energy = -0.142862892167E+04 energy without entropy= -0.142867812771E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1614108E-03 (-0.1964505E-03) number of electron 692.0000085 magnetization augmentation part 29.4966755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9656 0.9656 free energy = -0.142862908308E+04 energy without entropy= -0.142867830537E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 3) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) : 0.8698851E-05 (-0.4656315E-05) number of electron 692.0000085 magnetization augmentation part 29.4966755 magnetization free energy = -0.142862907438E+04 energy without entropy= -0.142867830816E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1515 2 -55.2402 3 -55.2582 4 -57.1716 5 -55.1031 6 -55.3067 7 -55.3244 8 -55.2090 9 -57.2486 10 -57.2661 11 -55.3597 12 -54.4433 13 -54.3233 14 -55.8776 15 -54.3806 16 -54.4957 17 -55.6946 18 -54.2702 19 -54.3733 20 -55.4233 21 -54.4246 22 -54.2603 23 -57.4352 24 -55.5446 25 -55.5425 26 -57.4794 27 -55.4444 28 -55.5496 29 -55.5169 30 -55.3661 31 -57.4125 32 -57.4606 33 -55.3403 34 -54.1397 35 -54.0893 36 -55.4485 37 -53.9025 38 -54.1613 39 -55.5908 40 -54.1574 41 -54.3233 42 -55.2705 43 -54.2827 44 -54.1416 45 -57.3180 46 -55.3467 47 -55.4269 48 -57.3121 49 -55.2964 50 -55.4966 51 -55.2698 52 -55.2158 53 -56.9574 54 -57.5117 55 -55.3915 56 -54.2221 57 -54.3095 58 -55.7189 59 -54.1967 60 -54.2928 61 -55.9956 62 -54.4013 63 -54.5771 64 -55.4233 65 -54.6807 66 -54.5242 67 -57.2313 68 -55.4093 69 -55.4078 70 -57.2956 71 -55.2488 72 -55.3525 73 -55.4026 74 -55.3322 75 -57.3413 76 -57.1891 77 -55.3327 78 -54.1913 79 -54.2465 80 -55.7735 81 -54.1569 82 -54.2087 83 -56.4633 84 -55.0514 85 -55.0492 86 -56.0632 87 -55.1936 88 -54.6341 89 -57.8818 90 -55.6117 91 -55.6189 92 -57.7314 93 -55.4273 94 -55.4559 95 -55.4356 96 -55.4137 97 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-38.0391 175 -37.8747 176 -38.1804 177 -38.2738 178 -37.2838 179 -37.6862 180 -37.3850 181 -37.2158 182 -37.8825 183 -38.1209 184 -38.1957 185 -37.7496 186 -38.3344 187 -38.3639 188 -37.7169 189 -37.7519 190 -37.6068 191 -37.8232 192 -36.9011 193 -37.0535 194 -37.3479 195 -37.5914 196 -39.8466 197 -36.8258 E-fermi : -0.4077 XC(G=0): -7.3491 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9877 2.00000 2 -22.6532 2.00000 3 -22.6401 2.00000 4 -22.6253 2.00000 5 -22.6168 2.00000 6 -22.5751 2.00000 7 -22.5526 2.00000 8 -22.5326 2.00000 9 -22.4685 2.00000 10 -22.4434 2.00000 11 -22.4020 2.00000 12 -22.3944 2.00000 13 -22.3546 2.00000 14 -22.2781 2.00000 15 -22.2218 2.00000 16 -22.1086 2.00000 17 -22.0892 2.00000 18 -21.9831 2.00000 19 -21.9349 2.00000 20 -21.8955 2.00000 21 -21.8887 2.00000 22 -21.8652 2.00000 23 -21.7977 2.00000 24 -21.7392 2.00000 25 -21.4994 2.00000 26 -20.2726 2.00000 27 -19.9422 2.00000 28 -19.8800 2.00000 29 -19.8654 2.00000 30 -19.7726 2.00000 31 -19.7337 2.00000 32 -19.7256 2.00000 33 -19.6940 2.00000 34 -19.6485 2.00000 35 -19.3774 2.00000 36 -18.1600 2.00000 37 -18.0957 2.00000 38 -17.9752 2.00000 39 -17.9313 2.00000 40 -17.7450 2.00000 41 -17.2791 2.00000 42 -17.1319 2.00000 43 -17.1117 2.00000 44 -16.9759 2.00000 45 -16.9031 2.00000 46 -16.8445 2.00000 47 -16.7671 2.00000 48 -16.6903 2.00000 49 -16.5915 2.00000 50 -16.4058 2.00000 51 -16.0199 2.00000 52 -15.9523 2.00000 53 -15.8600 2.00000 54 -15.7550 2.00000 55 -15.6182 2.00000 56 -15.3618 2.00000 57 -15.2704 2.00000 58 -15.2457 2.00000 59 -15.0679 2.00000 60 -15.0031 2.00000 61 -14.9869 2.00000 62 -14.7810 2.00000 63 -14.7508 2.00000 64 -14.7215 2.00000 65 -14.4239 2.00000 66 -14.3357 2.00000 67 -14.2921 2.00000 68 -14.2165 2.00000 69 -14.1972 2.00000 70 -14.1752 2.00000 71 -14.0833 2.00000 72 -14.0345 2.00000 73 -13.9905 2.00000 74 -13.9722 2.00000 75 -13.9286 2.00000 76 -13.8713 2.00000 77 -13.7160 2.00000 78 -13.6492 2.00000 79 -13.4942 2.00000 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2.00000 129 -9.3321 2.00000 130 -9.2207 2.00000 131 -9.1769 2.00000 132 -9.1168 2.00000 133 -9.0984 2.00000 134 -9.0447 2.00000 135 -8.9482 2.00000 136 -8.8615 2.00000 137 -8.8176 2.00000 138 -8.8015 2.00000 139 -8.7887 2.00000 140 -8.7081 2.00000 141 -8.6922 2.00000 142 -8.4673 2.00000 143 -8.4041 2.00000 144 -8.3485 2.00000 145 -8.2851 2.00000 146 -8.1387 2.00000 147 -8.1039 2.00000 148 -8.0755 2.00000 149 -8.0062 2.00000 150 -7.9017 2.00000 151 -7.8589 2.00000 152 -7.8380 2.00000 153 -7.7947 2.00000 154 -7.7828 2.00000 155 -7.7078 2.00000 156 -7.6648 2.00000 157 -7.6221 2.00000 158 -7.5714 2.00000 159 -7.5278 2.00000 160 -7.4193 2.00000 161 -7.3905 2.00000 162 -7.3422 2.00000 163 -7.2956 2.00000 164 -7.2132 2.00000 165 -7.1957 2.00000 166 -7.1606 2.00000 167 -7.1404 2.00000 168 -7.1207 2.00000 169 -7.1144 2.00000 170 -7.0983 2.00000 171 -7.0543 2.00000 172 -7.0332 2.00000 173 -7.0225 2.00000 174 -7.0021 2.00000 175 -6.9627 2.00000 176 -6.9362 2.00000 177 -6.9112 2.00000 178 -6.8891 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0.000263 1.24642 11.90153 0.10436 -0.000807 -0.007879 0.000540 1.81069 12.59862 2.42033 -0.009729 -0.002348 0.001074 11.07709 13.13438 3.24794 0.001555 -0.000775 -0.005201 10.51533 12.33962 0.97793 -0.005007 -0.004501 -0.004144 1.47393 1.84265 7.60304 -0.007754 -0.007147 0.002236 10.92786 12.28724 7.71168 0.002323 0.001249 -0.009643 9.80661 1.12058 11.94005 -0.000185 0.003075 -0.001851 9.16055 1.90115 0.70957 -0.007022 0.002969 0.002586 13.28437 2.69387 1.64230 0.002218 0.002999 0.006530 0.48578 1.86533 12.88636 -0.000420 0.000798 -0.001548 8.96497 4.08891 1.18309 -0.002189 0.002181 -0.001806 7.05683 5.27421 2.22915 -0.005786 0.005447 0.004773 8.49798 4.16156 6.12697 -0.005260 0.003039 -0.002180 10.39201 2.92043 5.07059 0.000874 0.000887 -0.003624 7.26459 9.14300 7.21477 -0.018920 -0.002205 0.005691 3.14528 6.19344 7.17520 0.009863 -0.001516 -0.006112 1.11641 10.19986 9.28989 -0.001154 0.000358 -0.004758 13.42865 12.19569 9.92986 0.006762 0.013586 0.001046 3.59440 0.31534 11.53276 -0.000960 0.010421 -0.003096 4.75772 11.73776 11.02917 -0.009100 -0.013970 -0.016085 13.23066 3.37482 11.20934 -0.001195 0.010128 -0.000551 11.50950 3.44338 9.42048 -0.001796 0.002671 -0.005006 1.17605 5.03424 6.92258 -0.001245 0.003137 -0.012712 2.91095 4.42181 8.57477 -0.012858 -0.011100 -0.005721 11.82144 7.33045 3.71782 -0.002244 -0.004304 0.013200 9.73695 8.46393 8.21987 0.005636 -0.000858 -0.023691 7.79641 10.70412 2.44855 0.007325 -0.002578 0.010673 6.37628 12.59912 1.72978 0.008417 0.009036 0.015627 7.86618 1.42474 5.00495 0.003142 -0.013956 -0.007330 9.29678 13.05874 5.73579 -0.007097 -0.019410 -0.018818 4.01289 2.71494 3.04174 0.009333 -0.004730 0.002490 2.84129 3.46789 0.96727 0.013643 -0.007202 0.004904 5.87906 1.54981 12.04940 -0.001576 -0.008237 0.010763 7.06956 0.86531 0.62001 0.005066 -0.012431 0.001998 11.27922 6.66453 10.34188 0.021604 -0.002061 0.018055 3.75913 2.88686 12.20303 0.006364 -0.003697 0.008498 ----------------------------------------------------------------------------------- total drift: -0.032435 -0.018212 0.034475 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6290743789 eV energy without entropy= -1428.6783081556 energy(sigma->0) = -1428.64548564 d Force = 0.4269217E-03[ 0.364E-03, 0.489E-03] d Energy = 0.4397466E-03-0.128E-04 d Force =-0.2053372E+01[-0.205E+01,-0.205E+01] d Ewald =-0.2053372E+01 0.234E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000440 1 .order -0.000427 -0.000489 -0.000364 (g-gl).g = 0.541E-02 g.g = 0.498E-02 gl.gl = 0.385E-02 g(Force) = 0.498E-02 g(Stress)= 0.000E+00 ortho =-0.691E-03 gamma = 1.40432 trial = 0.12200 opt step = 0.47783 (harmonic = 0.47783) maximal distance =0.00319953 next E = -1428.629593 (d E = -0.00096) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6686824E-03 (-0.7949722E-01) number of electron 692.0000088 magnetization augmentation part 29.4984926 magnetization free energy = -0.142862841440E+04 energy without entropy= -0.142867771409E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1288028E-02 (-0.1620519E-02) number of electron 692.0000088 magnetization augmentation part 29.4975423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9790 0.9790 free energy = -0.142862970242E+04 energy without entropy= -0.142867909201E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.7612651E-04 (-0.4174183E-04) number of electron 692.0000088 magnetization augmentation part 29.4985080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4950 0.9698 2.0202 free energy = -0.142862962630E+04 energy without entropy= -0.142867903552E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 4) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1246219E-05 (-0.1784452E-04) number of electron 692.0000088 magnetization augmentation part 29.4988812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4010 2.3135 0.9448 0.9448 free energy = -0.142862962505E+04 energy without entropy= -0.142867911451E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 5) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.9863070E-06 (-0.3136128E-05) number of electron 692.0000088 magnetization augmentation part 29.4988812 magnetization free energy = -0.142862962604E+04 energy without entropy= -0.142867912068E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1506 2 -55.2405 3 -55.2583 4 -57.1712 5 -55.1026 6 -55.3067 7 -55.3243 8 -55.2084 9 -57.2451 10 -57.2635 11 -55.3565 12 -54.4405 13 -54.3199 14 -55.8757 15 -54.3770 16 -54.4935 17 -55.6947 18 -54.2706 19 -54.3731 20 -55.4228 21 -54.4246 22 -54.2606 23 -57.4342 24 -55.5440 25 -55.5415 26 -57.4769 27 -55.4447 28 -55.5487 29 -55.5157 30 -55.3661 31 -57.4119 32 -57.4605 33 -55.3408 34 -54.1408 35 -54.0909 36 -55.4503 37 -53.9033 38 -54.1609 39 -55.5920 40 -54.1583 41 -54.3240 42 -55.2716 43 -54.2834 44 -54.1428 45 -57.3180 46 -55.3466 47 -55.4268 48 -57.3117 49 -55.2960 50 -55.4965 51 -55.2695 52 -55.2159 53 -56.9565 54 -57.5117 55 -55.3921 56 -54.2224 57 -54.3100 58 -55.7199 59 -54.1975 60 -54.2936 61 -55.9970 62 -54.4019 63 -54.5774 64 -55.4235 65 -54.6814 66 -54.5252 67 -57.2320 68 -55.4092 69 -55.4068 70 -57.2936 71 -55.2485 72 -55.3520 73 -55.4014 74 -55.3318 75 -57.3386 76 -57.1884 77 -55.3315 78 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-38.4073 157 -38.2162 158 -37.2954 159 -37.4203 160 -36.9665 161 -37.2919 162 -37.3447 163 -37.4323 164 -37.5866 165 -37.4529 166 -38.2975 167 -38.1268 168 -37.2538 169 -37.7305 170 -37.4239 171 -37.4489 172 -37.6333 173 -37.7321 174 -38.0375 175 -37.8747 176 -38.1791 177 -38.2730 178 -37.2790 179 -37.6842 180 -37.3854 181 -37.2149 182 -37.8811 183 -38.1203 184 -38.1935 185 -37.7496 186 -38.3348 187 -38.3625 188 -37.7171 189 -37.7535 190 -37.6069 191 -37.8210 192 -36.9035 193 -37.0542 194 -37.3499 195 -37.5930 196 -39.8424 197 -36.8248 E-fermi : -0.4081 XC(G=0): -7.3489 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9881 2.00000 2 -22.6619 2.00000 3 -22.6432 2.00000 4 -22.6255 2.00000 5 -22.6197 2.00000 6 -22.5784 2.00000 7 -22.5531 2.00000 8 -22.5356 2.00000 9 -22.4694 2.00000 10 -22.4457 2.00000 11 -22.4012 2.00000 12 -22.3926 2.00000 13 -22.3542 2.00000 14 -22.2769 2.00000 15 -22.2228 2.00000 16 -22.1068 2.00000 17 -22.0918 2.00000 18 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2.00000 267 -4.4935 2.00000 268 -4.4016 2.00000 269 -4.3444 2.00000 270 -4.3156 2.00000 271 -4.2929 2.00000 272 -4.1491 2.00000 273 -4.1399 2.00000 274 -4.1110 2.00000 275 -4.0831 2.00000 276 -3.9920 2.00000 277 -3.9907 2.00000 278 -3.8698 2.00000 279 -3.8177 2.00000 280 -3.7157 2.00000 281 -3.6097 2.00000 282 -3.5665 2.00000 283 -3.4515 2.00000 284 -3.4442 2.00000 285 -3.4255 2.00000 286 -3.4113 2.00000 287 -3.2724 2.00000 288 -3.1364 2.00000 289 -3.0628 2.00000 290 -2.9870 2.00000 291 -2.9322 2.00000 292 -2.9062 2.00000 293 -2.8723 2.00000 294 -2.8677 2.00000 295 -2.8494 2.00000 296 -2.8117 2.00000 297 -2.7853 2.00000 298 -2.7552 2.00000 299 -2.7432 2.00000 300 -2.6829 2.00000 301 -2.6362 2.00000 302 -2.6297 2.00000 303 -2.6037 2.00000 304 -2.5613 2.00000 305 -2.5171 2.00000 306 -2.4943 2.00000 307 -2.4757 2.00000 308 -2.3914 2.00000 309 -2.3780 2.00000 310 -2.3725 2.00000 311 -2.3570 2.00000 312 -2.3209 2.00000 313 -2.3034 2.00000 314 -2.2925 2.00000 315 -2.2354 2.00000 316 -2.2204 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-------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3793.73293 144.87792 -2978.58544 -194.04370 2257.87982 1113.97946 Hartree 6022.00575 9687.00995 6523.58297 -316.65679 1153.68479 207.70810 E(xc) -2772.16695 -2773.84475 -2771.78979 0.98885 5.78222 4.87074 Local -10860.34693-18552.39138-12234.25717 537.40796 -3340.93634 -1242.80081 n-local -1259.38774 -1258.21686 -1257.37792 -8.19743 0.05581 -5.10883 augment 137.10539 139.44136 140.84539 -0.35945 2.29463 0.26215 Kinetic 11608.63799 11699.04720 11660.80997 -16.90109 -80.31980 -75.17734 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -22.0710312 -18.2621845 -20.9576060 2.2383424 -1.5588738 3.7334707 in kB -14.3943765 -11.9103071 -13.6682183 1.4598114 -1.0166728 2.4349104 external PRESSURE = -13.3243007 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are 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1.54957 12.04961 -0.000754 -0.010912 0.004914 7.06974 0.86399 0.61935 0.013297 -0.016795 0.000593 11.27936 6.66367 10.34179 0.031574 -0.002422 0.027071 3.75869 2.88627 12.20410 0.009862 -0.004806 0.014543 ----------------------------------------------------------------------------------- total drift: -0.035646 -0.020714 0.041283 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6296260372 eV energy without entropy= -1428.6791206796 energy(sigma->0) = -1428.64612425 d Force = 0.5171293E-03[-0.287E-04, 0.106E-02] d Energy = 0.5516582E-03-0.345E-04 d Force =-0.5992457E+01[-0.600E+01,-0.599E+01] d Ewald =-0.5992458E+01 0.591E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4845831E-03 (-0.4225319E-02) number of electron 692.0000088 magnetization augmentation part 29.4989201 magnetization free energy = -0.142863010963E+04 energy without entropy= -0.142867960734E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.7678872E-04 (-0.9670663E-04) number of electron 692.0000088 magnetization augmentation part 29.4987088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9197 0.9197 free energy = -0.142863018642E+04 energy without entropy= -0.142867966545E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 3) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.6056245E-05 (-0.2755235E-05) number of electron 692.0000088 magnetization augmentation part 29.4987088 magnetization free energy = -0.142863018037E+04 energy without entropy= -0.142867969994E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1515 2 -55.2411 3 -55.2585 4 -57.1702 5 -55.1030 6 -55.3070 7 -55.3246 8 -55.2092 9 -57.2449 10 -57.2637 11 -55.3574 12 -54.4409 13 -54.3210 14 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6.55439 6.36081 -0.007035 0.000865 -0.002511 6.24403 7.40857 6.34698 -0.007979 0.002212 0.000939 7.18734 6.91691 5.31832 -0.004561 0.003249 0.002693 6.38961 8.49305 7.20932 -0.012200 0.001487 0.011344 5.31903 8.70484 8.06773 -0.001004 0.004127 -0.000790 4.16435 7.92015 8.03167 -0.000971 0.002430 0.002536 4.04035 6.81130 7.18989 0.004683 0.006570 -0.005260 3.16221 8.55050 8.94103 0.003337 -0.009129 -0.007132 5.12156 9.80800 9.03965 0.003822 0.001700 -0.007950 3.05795 10.84463 10.00920 0.005765 0.004343 -0.000942 1.69313 11.00141 9.74127 0.003537 0.003854 -0.000563 1.02699 12.17444 10.08980 -0.004794 -0.000443 -0.001762 1.73216 13.25616 10.62751 -0.011390 -0.011930 -0.009558 3.06201 13.05414 11.01484 -0.011490 0.004944 0.001699 3.71724 11.85491 10.73191 -0.005704 0.005026 0.001859 1.49176 3.65456 10.04822 0.004448 0.010569 -0.006690 0.09207 3.07569 10.19850 0.008815 -0.016556 0.007665 12.56553 3.60862 9.21214 0.002806 -0.000685 0.003260 12.96213 4.33217 8.13835 0.009934 -0.005721 -0.000089 0.90173 4.55256 7.86058 0.002221 0.007722 0.001310 1.85802 4.20396 8.75134 0.001208 -0.008678 -0.002582 11.07855 5.91037 7.93154 -0.001688 -0.004180 -0.002494 10.87052 7.03756 7.01599 -0.002899 0.012300 0.000566 11.51449 6.75290 5.80295 -0.004768 0.010460 -0.004930 12.30058 5.50685 5.98954 0.002434 -0.006763 -0.002267 11.38881 7.57979 4.68802 -0.005325 0.006780 0.005992 10.63164 8.72787 4.90413 0.003241 -0.001124 0.001788 10.10956 9.05893 6.15646 -0.004057 -0.009081 0.015215 10.18636 8.22029 7.25746 0.007072 0.009156 -0.001966 9.33525 10.30969 6.03384 -0.004415 -0.001772 0.011041 10.10047 9.71617 3.92712 0.001190 -0.002005 0.000879 8.61778 11.74849 4.15098 0.000743 0.009326 0.014912 7.82280 11.63970 3.00485 -0.001171 0.007221 0.014192 7.03127 12.71351 2.59394 0.003188 0.002221 0.000768 7.03604 0.36344 3.34031 0.005432 0.004682 -0.004117 7.87759 0.48680 4.45243 -0.004308 -0.002493 -0.006194 8.66754 12.96088 4.85313 -0.007442 0.003173 0.002371 5.58639 1.72901 1.94603 0.000592 -0.002401 -0.005425 4.40109 2.46329 2.05368 0.011965 -0.001008 -0.001147 3.75869 2.87968 0.88994 0.009824 -0.002230 0.003639 4.27948 2.55890 13.10295 -0.008794 -0.003158 0.008686 5.46144 1.82272 13.01924 -0.015426 0.007358 0.003832 6.13393 1.41441 0.69994 -0.006104 0.004292 0.006606 12.06299 6.91672 10.95428 0.015003 -0.003387 0.008603 3.39495 8.53820 1.84224 -0.012836 0.000430 -0.005176 6.18525 2.16198 8.83945 0.004592 0.003690 0.013431 8.41090 7.47500 12.34393 -0.013038 -0.007394 0.007812 13.38860 13.08075 4.39343 0.004320 -0.000957 0.002395 12.28284 1.06114 10.90135 0.013678 -0.003288 -0.000814 6.72140 5.66270 4.90328 -0.019921 -0.007239 -0.001118 3.76299 9.72033 9.47356 0.003084 -0.010463 -0.006824 12.04745 5.07556 7.33818 -0.006558 -0.012039 -0.007781 9.31073 10.62760 4.67169 0.001832 -0.009049 -0.004393 3.78665 11.16687 6.71576 0.006191 0.009683 0.017365 12.18793 4.89832 12.10772 0.003250 -0.009871 0.007840 12.52814 9.01884 10.07566 0.012739 -0.000411 0.009506 3.10149 6.28920 2.45161 -0.010932 0.001338 -0.005354 3.31861 10.53476 0.60394 0.000014 -0.003714 0.002668 12.25092 11.52325 12.64312 -0.002634 -0.000421 0.006671 7.76663 1.07060 10.19511 -0.003276 -0.028079 -0.006497 4.79697 3.83632 7.97614 0.002432 0.003476 0.001690 9.76125 5.78131 13.27943 -0.002782 -0.014059 -0.011264 6.48840 8.44398 11.38211 0.015399 0.029027 -0.005953 10.92921 2.78712 2.61285 0.000344 0.000735 -0.002624 11.95060 11.34842 5.05155 -0.002139 -0.005037 -0.005430 1.50345 1.27082 4.57424 -0.001861 -0.005151 0.001791 10.35598 13.37589 10.31999 -0.002001 -0.005268 -0.018094 2.25489 3.72327 11.01826 0.011054 -0.010619 -0.009594 1.23605 1.01143 10.82975 -0.000974 -0.007292 0.005863 4.70763 4.46551 5.12503 -0.002547 -0.015055 -0.009490 8.18080 7.47567 4.87437 0.007667 0.008619 0.005502 2.02389 8.15182 9.15858 0.002070 -0.012429 -0.014081 5.93701 10.64518 9.37922 -0.011277 0.014840 0.004203 6.20860 1.43694 3.14805 0.010008 -0.001040 -0.002254 10.52293 5.70313 9.00914 0.008496 -0.008932 0.006130 13.04601 4.94254 5.20859 0.009779 -0.016243 0.007242 8.78151 10.92549 6.94119 -0.013993 0.017701 -0.001414 10.24383 9.73803 2.71966 0.000879 -0.002230 -0.001383 1.34652 9.95225 11.91742 0.006906 -0.011093 0.008569 1.04977 5.30332 0.47209 -0.000222 0.010528 -0.002264 5.22799 10.41043 2.41011 -0.009643 -0.003800 0.013605 5.38830 11.67966 4.53830 0.004191 0.007274 0.006707 2.22073 9.26866 6.19675 0.000802 0.016852 0.015090 2.07513 7.98734 4.07303 0.011636 0.020587 0.004268 6.50492 11.64202 6.71098 -0.010869 0.004512 -0.000300 7.52092 0.09325 7.71715 -0.012971 0.012417 0.014120 3.60297 1.73061 8.49574 0.027732 -0.007889 0.001516 2.58333 13.22300 7.49753 0.005310 -0.004794 -0.010274 5.37230 6.21419 9.67895 0.024773 -0.005367 0.008511 8.93807 3.32693 11.86588 -0.022082 0.000229 -0.016350 10.29327 7.73314 0.77257 -0.009128 0.004017 -0.013794 12.02691 9.47745 0.85025 -0.004910 0.006104 -0.007457 10.13831 11.53070 11.04113 0.012543 -0.011126 0.008028 8.40740 9.77680 10.92971 0.009267 -0.005917 -0.004468 1.24618 11.89999 0.10467 -0.001471 -0.007518 -0.002384 1.81054 12.59853 2.41991 -0.004326 -0.004047 0.001006 11.07711 13.13495 3.24756 0.002306 -0.001090 -0.002256 10.51507 12.33946 0.97789 -0.004662 -0.003770 -0.003088 1.47396 1.84253 7.60232 -0.003615 -0.003894 0.002632 10.92764 12.28696 7.71196 0.007885 0.006059 -0.012312 9.80620 1.12059 11.93984 0.001738 0.003731 -0.002433 9.15992 1.90118 0.70898 -0.001720 0.003974 0.000421 13.28385 2.69364 1.64249 -0.001680 0.001876 0.002585 0.48536 1.86520 12.88647 -0.001110 0.001594 0.000019 8.96306 4.08948 1.18307 0.000172 0.002406 -0.003257 7.05595 5.27581 2.22952 -0.001045 0.000432 0.009341 8.49775 4.16209 6.12688 -0.004072 0.001765 -0.005392 10.39152 2.92071 5.07048 -0.002658 0.004309 -0.009394 7.26448 9.14359 7.21477 -0.019597 -0.002710 0.005129 3.14427 6.19395 7.17598 0.012698 0.000787 -0.006364 1.11439 10.19937 9.28921 0.006050 0.012143 -0.000253 13.42806 12.19588 9.92818 0.006703 0.016580 0.003651 3.59518 0.31457 11.53174 -0.007609 0.009679 -0.005910 4.75655 11.73632 11.02727 -0.009519 -0.009504 -0.014661 13.23058 3.37409 11.20854 0.001280 0.012168 -0.002404 11.50909 3.44308 9.41990 -0.002322 0.004910 -0.006330 1.17547 5.03442 6.92157 -0.002744 -0.001195 -0.004691 2.91081 4.42026 8.57297 -0.005610 -0.009485 -0.007637 11.82056 7.33097 3.71746 -0.004453 -0.002259 0.018512 9.73608 8.46409 8.22079 0.005994 -0.000088 -0.021255 7.79629 10.70250 2.44876 0.008604 0.004782 0.016151 6.37753 12.59834 1.73024 0.002471 0.009162 0.009636 7.86864 1.42430 5.00637 -0.001905 -0.019881 -0.014888 9.29710 13.05625 5.73636 -0.006553 -0.015055 -0.017084 4.01515 2.71416 3.04272 0.008647 -0.003479 0.009189 2.84292 3.46866 0.96940 0.014638 -0.010594 0.007072 5.87860 1.54942 12.04970 -0.002828 -0.010117 0.006428 7.06990 0.86358 0.61922 0.003332 -0.010723 0.001408 11.27968 6.66348 10.34203 0.026075 -0.003845 0.023028 3.75870 2.88612 12.20444 0.007661 -0.003875 0.013797 ----------------------------------------------------------------------------------- total drift: -0.028791 -0.022912 0.027292 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6301803664 eV energy without entropy= -1428.6796999357 energy(sigma->0) = -1428.64668689 d Force = 0.5523359E-03[ 0.432E-03, 0.672E-03] d Energy = 0.5543293E-03-0.199E-05 d Force =-0.1688676E+01[-0.169E+01,-0.169E+01] d Ewald =-0.1688675E+01-0.759E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000554 1 .order -0.000552 -0.000672 -0.000432 (g-gl).g = 0.178E-02 g.g = 0.351E-02 gl.gl = 0.498E-02 g(Force) = 0.351E-02 g(Stress)= 0.000E+00 ortho =-0.806E-04 gamma = 0.35644 trial = 0.19317 opt step = 0.54163 (harmonic = 0.54163) maximal distance =0.00165646 next E = -1428.630568 (d E = -0.00094) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1439804E-03 (-0.1362144E-01) number of electron 692.0000089 magnetization augmentation part 29.4996937 magnetization free energy = -0.142863033040E+04 energy without entropy= -0.142867977995E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2262293E-03 (-0.3006137E-03) number of electron 692.0000089 magnetization augmentation part 29.4993276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9528 0.9528 free energy = -0.142863055663E+04 energy without entropy= -0.142868001499E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.2031413E-04 (-0.9957501E-05) number of electron 692.0000089 magnetization augmentation part 29.4996471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4379 0.9724 1.9035 free energy = -0.142863053632E+04 energy without entropy= -0.142868002980E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 4) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.3207679E-05 (-0.4241097E-05) number of electron 692.0000089 magnetization augmentation part 29.4996471 magnetization free energy = -0.142863053311E+04 energy without entropy= -0.142868000862E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1535 2 -55.2429 3 -55.2603 4 -57.1714 5 -55.1049 6 -55.3084 7 -55.3259 8 -55.2107 9 -57.2454 10 -57.2639 11 -55.3596 12 -54.4423 13 -54.3232 14 -55.8754 15 -54.3805 16 -54.4961 17 -55.6927 18 -54.2682 19 -54.3707 20 -55.4205 21 -54.4225 22 -54.2578 23 -57.4347 24 -55.5444 25 -55.5410 26 -57.4769 27 -55.4444 28 -55.5493 29 -55.5157 30 -55.3655 31 -57.4115 32 -57.4619 33 -55.3408 34 -54.1414 35 -54.0910 36 -55.4507 37 -53.9027 38 -54.1609 39 -55.5927 40 -54.1581 41 -54.3240 42 -55.2720 43 -54.2832 44 -54.1429 45 -57.3179 46 -55.3483 47 -55.4286 48 -57.3119 49 -55.2976 50 -55.4977 51 -55.2704 52 -55.2169 53 -56.9571 54 -57.5095 55 -55.3922 56 -54.2227 57 -54.3101 58 -55.7203 59 -54.1975 60 -54.2934 61 -55.9971 62 -54.4015 63 -54.5765 64 -55.4219 65 -54.6803 66 -54.5247 67 -57.2321 68 -55.4086 69 -55.4056 70 -57.2928 71 -55.2472 72 -55.3510 73 -55.3991 74 -55.3306 75 -57.3361 76 -57.1867 77 -55.3268 78 -54.1872 79 -54.2416 80 -55.7697 81 -54.1530 82 -54.2037 83 -56.4636 84 -55.0505 85 -55.0506 86 -56.0640 87 -55.1964 88 -54.6351 89 -57.8820 90 -55.6116 91 -55.6187 92 -57.7324 93 -55.4279 94 -55.4536 95 -55.4347 96 -55.4127 97 -57.3600 98 -57.3067 99 -55.4700 100 -54.5632 101 -54.4498 102 -55.8835 103 -54.3357 104 -54.5409 105 -55.4804 106 -53.8089 107 -53.8678 108 -53.6688 109 -53.9957 110 -54.0636 111 -70.2767 112 -70.6213 113 -70.9179 114 -70.8862 115 -70.6995 116 -70.5766 117 -70.6032 118 -70.7048 119 -71.2019 120 -70.8082 121 -77.2597 122 -75.8423 123 -75.8111 124 -75.9439 125 -75.9974 126 -76.8721 127 -76.1059 128 -76.1977 129 -76.1465 130 -76.1636 131 -77.3143 132 -76.0924 133 -75.9461 134 -75.5362 135 -75.7665 136 -77.1953 137 -75.8649 138 -76.0276 139 -76.0218 140 -75.8929 141 -77.1422 142 -76.7002 143 -76.4542 144 -76.0748 145 -75.9959 146 -37.9595 147 -38.1123 148 -37.6247 149 -37.6288 150 -37.7517 151 -37.7650 152 -37.4823 153 -37.5151 154 -37.7532 155 -37.6580 156 -38.4105 157 -38.2208 158 -37.2919 159 -37.4211 160 -36.9667 161 -37.2933 162 -37.3431 163 -37.4340 164 -37.5897 165 -37.4521 166 -38.3000 167 -38.1264 168 -37.2558 169 -37.7285 170 -37.4205 171 -37.4485 172 -37.6337 173 -37.7318 174 -38.0399 175 -37.8736 176 -38.1831 177 -38.2729 178 -37.2740 179 -37.6886 180 -37.3824 181 -37.2151 182 -37.8826 183 -38.1220 184 -38.1934 185 -37.7539 186 -38.3355 187 -38.3714 188 -37.7117 189 -37.7621 190 -37.6131 191 -37.8268 192 -36.8987 193 -37.0540 194 -37.3485 195 -37.5848 196 -39.8523 197 -36.8253 E-fermi : -0.4084 XC(G=0): -7.3487 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9904 2.00000 2 -22.6517 2.00000 3 -22.6405 2.00000 4 -22.6279 2.00000 5 -22.6237 2.00000 6 -22.5760 2.00000 7 -22.5527 2.00000 8 -22.5377 2.00000 9 -22.4704 2.00000 10 -22.4432 2.00000 11 -22.4067 2.00000 12 -22.3907 2.00000 13 -22.3579 2.00000 14 -22.2825 2.00000 15 -22.2196 2.00000 16 -22.1098 2.00000 17 -22.0871 2.00000 18 -21.9883 2.00000 19 -21.9289 2.00000 20 -21.8905 2.00000 21 -21.8873 2.00000 22 -21.8762 2.00000 23 -21.7955 2.00000 24 -21.7309 2.00000 25 -21.5002 2.00000 26 -20.2728 2.00000 27 -19.9482 2.00000 28 -19.8879 2.00000 29 -19.8737 2.00000 30 -19.7727 2.00000 31 -19.7336 2.00000 32 -19.7236 2.00000 33 -19.6938 2.00000 34 -19.6507 2.00000 35 -19.3799 2.00000 36 -18.1610 2.00000 37 -18.0991 2.00000 38 -17.9767 2.00000 39 -17.9301 2.00000 40 -17.7469 2.00000 41 -17.2806 2.00000 42 -17.1316 2.00000 43 -17.1126 2.00000 44 -16.9761 2.00000 45 -16.9049 2.00000 46 -16.8466 2.00000 47 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6.48891 8.44417 11.38094 0.015438 0.024793 -0.005322 10.92890 2.78727 2.61268 0.003521 0.000151 0.000361 11.95046 11.34824 5.05139 0.011022 0.019923 0.003252 1.50370 1.27047 4.57406 -0.010699 -0.010926 0.009601 10.35611 13.37542 10.31996 0.015286 0.003579 -0.019170 2.25512 3.72210 11.01756 0.010663 -0.002328 -0.013614 1.23615 1.01113 10.82944 -0.012795 0.006855 0.001457 4.70747 4.46575 5.12506 -0.029923 -0.047908 -0.016527 8.18049 7.47569 4.87490 0.031679 0.019008 -0.007505 2.02407 8.15205 9.15829 -0.024452 -0.021265 -0.007382 5.93664 10.64549 9.37903 -0.000738 0.020851 0.005193 6.20912 1.43669 3.14809 0.007946 0.000208 -0.006171 10.52318 5.70351 9.00921 0.000899 -0.013311 0.020252 13.04590 4.94263 5.20851 0.004187 -0.010586 0.011587 8.78130 10.92538 6.94128 -0.028957 0.036516 0.022637 10.24393 9.73819 2.72005 0.000997 -0.003211 -0.004517 1.34667 9.95195 11.91748 0.007561 -0.009798 0.008586 1.05000 5.30347 0.47251 0.000025 0.008850 -0.001114 5.22781 10.41022 2.41035 -0.007514 -0.002757 0.010285 5.38909 11.68027 4.53823 -0.016738 -0.017110 0.003193 2.22091 9.26972 6.19752 0.018142 0.022007 -0.006723 2.07511 7.98796 4.07385 0.015467 0.024708 0.003675 6.50529 11.64266 6.71132 -0.004723 -0.003414 -0.003432 7.52072 0.09392 7.71818 -0.009029 0.010861 0.012904 3.60317 1.73082 8.49607 0.022293 -0.001085 0.005360 2.58375 13.22339 7.49744 -0.012939 -0.007238 -0.010182 5.37276 6.21413 9.67856 0.019943 -0.002341 0.004838 8.93779 3.32688 11.86591 -0.013896 -0.003868 -0.011126 10.29314 7.73269 0.77226 -0.008975 0.010728 -0.019001 12.02644 9.47743 0.85035 -0.003613 0.006123 -0.006807 10.13827 11.53041 11.04085 0.014874 -0.009439 0.007810 8.40790 9.77586 10.92918 0.008497 -0.001764 -0.007632 1.24611 11.89943 0.10472 -0.003474 -0.006446 -0.002078 1.81040 12.59845 2.41980 0.000199 -0.004504 0.000508 11.07719 13.13509 3.24738 -0.002797 0.000800 0.002867 10.51491 12.33936 0.97783 -0.002921 -0.003259 -0.002346 1.47390 1.84243 7.60215 -0.001347 -0.001780 0.002541 10.92768 12.28695 7.71187 0.009626 0.007683 -0.012137 9.80613 1.12067 11.93977 -0.000774 0.001590 -0.006169 9.15968 1.90124 0.70882 0.001855 0.003923 -0.001575 13.28371 2.69362 1.64262 -0.007113 -0.000303 -0.002402 0.48521 1.86519 12.88650 0.000013 0.001346 0.000351 8.96250 4.08967 1.18303 0.000874 0.002718 -0.005700 7.05568 5.27629 2.22976 -0.001391 0.000257 0.009324 8.49763 4.16227 6.12673 -0.003527 0.001368 0.001328 10.39134 2.92085 5.07032 -0.003073 0.004916 -0.010483 7.26412 9.14369 7.21484 -0.012532 0.001677 0.004671 3.14416 6.19410 7.17611 0.011467 0.001437 -0.005623 1.11387 10.19937 9.28899 0.008419 0.015398 0.001107 13.42808 12.19617 9.92775 -0.006392 0.016092 0.002153 3.59533 0.31449 11.53137 -0.012001 0.009360 -0.007233 4.75600 11.73574 11.02647 -0.000896 -0.006654 -0.010131 13.23056 3.37404 11.20825 0.002783 0.012920 -0.000176 11.50893 3.44306 9.41964 -0.002408 0.005425 -0.007040 1.17527 5.03447 6.92117 -0.003396 -0.003671 0.000930 2.91065 4.41967 8.57235 0.001051 -0.008101 -0.008330 11.82023 7.33109 3.71764 -0.003549 -0.001854 0.015068 9.73596 8.46411 8.22063 -0.001178 0.004103 -0.003276 7.79637 10.70203 2.44901 0.009496 0.012571 0.021766 6.37802 12.59827 1.73064 -0.009319 0.005574 -0.006880 7.86935 1.42379 5.00652 -0.003935 -0.005974 -0.008287 9.29704 13.05526 5.73617 0.002329 -0.009374 -0.002441 4.01589 2.71391 3.04321 0.013141 -0.005846 -0.001195 2.84361 3.46873 0.97011 0.013671 -0.010553 0.008526 5.87846 1.54915 12.04986 -0.006242 -0.008313 0.009040 7.07019 0.86284 0.61900 -0.014131 0.000472 0.002508 11.28025 6.66314 10.34245 0.015959 -0.006537 0.015159 3.75871 2.88583 12.20506 0.003740 -0.001800 0.011799 ----------------------------------------------------------------------------------- total drift: -0.036409 -0.021274 0.033806 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6305331106 eV energy without entropy= -1428.6800086243 energy(sigma->0) = -1428.64702495 d Force = 0.3382949E-03[-0.104E-03, 0.780E-03] d Energy = 0.3527442E-03-0.144E-04 d Force =-0.3048532E+01[-0.305E+01,-0.305E+01] d Ewald =-0.3048531E+01-0.790E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3726041E-03 (-0.3659658E-02) number of electron 692.0000089 magnetization augmentation part 29.5002692 magnetization free energy = -0.142863090892E+04 energy without entropy= -0.142868044264E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.6502511E-04 (-0.8170318E-04) number of electron 692.0000089 magnetization augmentation part 29.5001625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9488 0.9488 free energy = -0.142863097395E+04 energy without entropy= -0.142868048919E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 3) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5116708E-05 (-0.2128055E-05) number of electron 692.0000089 magnetization augmentation part 29.5001625 magnetization free energy = -0.142863096883E+04 energy without entropy= -0.142868051263E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1542 2 -55.2425 3 -55.2594 4 -57.1713 5 -55.1042 6 -55.3079 7 -55.3254 8 -55.2105 9 -57.2459 10 -57.2650 11 -55.3604 12 -54.4425 13 -54.3240 14 -55.8758 15 -54.3806 16 -54.4959 17 -55.6928 18 -54.2683 19 -54.3704 20 -55.4201 21 -54.4225 22 -54.2579 23 -57.4352 24 -55.5449 25 -55.5416 26 -57.4768 27 -55.4447 28 -55.5495 29 -55.5161 30 -55.3658 31 -57.4117 32 -57.4619 33 -55.3400 34 -54.1411 35 -54.0905 36 -55.4506 37 -53.9027 38 -54.1606 39 -55.5923 40 -54.1579 41 -54.3236 42 -55.2714 43 -54.2831 44 -54.1428 45 -57.3180 46 -55.3481 47 -55.4284 48 -57.3118 49 -55.2973 50 -55.4974 51 -55.2703 52 -55.2167 53 -56.9573 54 -57.5089 55 -55.3918 56 -54.2227 57 -54.3102 58 -55.7202 59 -54.1972 60 -54.2928 61 -55.9971 62 -54.4017 63 -54.5767 64 -55.4220 65 -54.6803 66 -54.5245 67 -57.2325 68 -55.4095 69 -55.4064 70 -57.2926 71 -55.2475 72 -55.3514 73 -55.3996 74 -55.3311 75 -57.3358 76 -57.1868 77 -55.3257 78 -54.1868 79 -54.2410 80 -55.7686 81 -54.1519 82 -54.2024 83 -56.4638 84 -55.0510 85 -55.0511 86 -56.0642 87 -55.1970 88 -54.6356 89 -57.8817 90 -55.6122 91 -55.6191 92 -57.7323 93 -55.4278 94 -55.4541 95 -55.4354 96 -55.4133 97 -57.3604 98 -57.3069 99 -55.4699 100 -54.5632 101 -54.4498 102 -55.8841 103 -54.3360 104 -54.5407 105 -55.4812 106 -53.8092 107 -53.8676 108 -53.6691 109 -53.9958 110 -54.0643 111 -70.2761 112 -70.6224 113 -70.9182 114 -70.8852 115 -70.6979 116 -70.5764 117 -70.6043 118 -70.7048 119 -71.2012 120 -70.8095 121 -77.2583 122 -75.8446 123 -75.8122 124 -75.9445 125 -75.9998 126 -76.8724 127 -76.1067 128 -76.1969 129 -76.1478 130 -76.1642 131 -77.3137 132 -76.0938 133 -75.9468 134 -75.5377 135 -75.7665 136 -77.1902 137 -75.8635 138 -76.0260 139 -76.0203 140 -75.8929 141 -77.1430 142 -76.6990 143 -76.4543 144 -76.0751 145 -75.9953 146 -37.9589 147 -38.1122 148 -37.6256 149 -37.6295 150 -37.7510 151 -37.7649 152 -37.4827 153 -37.5156 154 -37.7539 155 -37.6571 156 -38.4117 157 -38.2222 158 -37.2917 159 -37.4204 160 -36.9677 161 -37.2928 162 -37.3432 163 -37.4339 164 -37.5895 165 -37.4519 166 -38.2990 167 -38.1274 168 -37.2560 169 -37.7283 170 -37.4200 171 -37.4478 172 -37.6334 173 -37.7320 174 -38.0402 175 -37.8735 176 -38.1834 177 -38.2731 178 -37.2740 179 -37.6890 180 -37.3813 181 -37.2135 182 -37.8827 183 -38.1220 184 -38.1940 185 -37.7550 186 -38.3360 187 -38.3730 188 -37.7118 189 -37.7616 190 -37.6142 191 -37.8276 192 -36.8988 193 -37.0547 194 -37.3478 195 -37.5846 196 -39.8532 197 -36.8264 E-fermi : -0.4086 XC(G=0): -7.3486 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9890 2.00000 2 -22.6480 2.00000 3 -22.6400 2.00000 4 -22.6274 2.00000 5 -22.6236 2.00000 6 -22.5774 2.00000 7 -22.5538 2.00000 8 -22.5375 2.00000 9 -22.4698 2.00000 10 -22.4441 2.00000 11 -22.4038 2.00000 12 -22.3942 2.00000 13 -22.3566 2.00000 14 -22.2842 2.00000 15 -22.2227 2.00000 16 -22.1089 2.00000 17 -22.0891 2.00000 18 -21.9867 2.00000 19 -21.9314 2.00000 20 -21.8908 2.00000 21 -21.8888 2.00000 22 -21.8717 2.00000 23 -21.7967 2.00000 24 -21.7355 2.00000 25 -21.5011 2.00000 26 -20.2719 2.00000 27 -19.9483 2.00000 28 -19.8881 2.00000 29 -19.8740 2.00000 30 -19.7728 2.00000 31 -19.7338 2.00000 32 -19.7262 2.00000 33 -19.6935 2.00000 34 -19.6505 2.00000 35 -19.3814 2.00000 36 -18.1620 2.00000 37 -18.1003 2.00000 38 -17.9766 2.00000 39 -17.9310 2.00000 40 -17.7469 2.00000 41 -17.2811 2.00000 42 -17.1318 2.00000 43 -17.1130 2.00000 44 -16.9768 2.00000 45 -16.9051 2.00000 46 -16.8467 2.00000 47 -16.7651 2.00000 48 -16.6901 2.00000 49 -16.5924 2.00000 50 -16.4088 2.00000 51 -16.0219 2.00000 52 -15.9546 2.00000 53 -15.8605 2.00000 54 -15.7562 2.00000 55 -15.6203 2.00000 56 -15.3659 2.00000 57 -15.2731 2.00000 58 -15.2515 2.00000 59 -15.0697 2.00000 60 -15.0055 2.00000 61 -14.9889 2.00000 62 -14.7837 2.00000 63 -14.7530 2.00000 64 -14.7230 2.00000 65 -14.4236 2.00000 66 -14.3380 2.00000 67 -14.2918 2.00000 68 -14.2175 2.00000 69 -14.1978 2.00000 70 -14.1766 2.00000 71 -14.0848 2.00000 72 -14.0331 2.00000 73 -13.9911 2.00000 74 -13.9705 2.00000 75 -13.9282 2.00000 76 -13.8709 2.00000 77 -13.7161 2.00000 78 -13.6502 2.00000 79 -13.4950 2.00000 80 -13.3915 2.00000 81 -13.0450 2.00000 82 -12.9223 2.00000 83 -12.8804 2.00000 84 -12.7817 2.00000 85 -12.6654 2.00000 86 -12.5618 2.00000 87 -12.5468 2.00000 88 -12.5111 2.00000 89 -12.4510 2.00000 90 -12.2898 2.00000 91 -12.1728 2.00000 92 -11.9995 2.00000 93 -11.9637 2.00000 94 -11.7397 2.00000 95 -11.6989 2.00000 96 -11.6222 2.00000 97 -11.4632 2.00000 98 -11.4511 2.00000 99 -11.3261 2.00000 100 -11.2052 2.00000 101 -11.1674 2.00000 102 -11.0738 2.00000 103 -11.0424 2.00000 104 -10.9922 2.00000 105 -10.9723 2.00000 106 -10.8987 2.00000 107 -10.8343 2.00000 108 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-7.6240 2.00000 158 -7.5734 2.00000 159 -7.5283 2.00000 160 -7.4220 2.00000 161 -7.3905 2.00000 162 -7.3437 2.00000 163 -7.2969 2.00000 164 -7.2143 2.00000 165 -7.1956 2.00000 166 -7.1599 2.00000 167 -7.1417 2.00000 168 -7.1225 2.00000 169 -7.1178 2.00000 170 -7.1022 2.00000 171 -7.0557 2.00000 172 -7.0340 2.00000 173 -7.0221 2.00000 174 -7.0039 2.00000 175 -6.9640 2.00000 176 -6.9366 2.00000 177 -6.9119 2.00000 178 -6.8885 2.00000 179 -6.8550 2.00000 180 -6.8222 2.00000 181 -6.8120 2.00000 182 -6.7952 2.00000 183 -6.7483 2.00000 184 -6.7404 2.00000 185 -6.6899 2.00000 186 -6.6861 2.00000 187 -6.6609 2.00000 188 -6.6372 2.00000 189 -6.5892 2.00000 190 -6.5713 2.00000 191 -6.5233 2.00000 192 -6.4796 2.00000 193 -6.4599 2.00000 194 -6.4411 2.00000 195 -6.3984 2.00000 196 -6.3815 2.00000 197 -6.3770 2.00000 198 -6.3548 2.00000 199 -6.3364 2.00000 200 -6.2951 2.00000 201 -6.2693 2.00000 202 -6.2280 2.00000 203 -6.1965 2.00000 204 -6.1822 2.00000 205 -6.1464 2.00000 206 -6.1284 2.00000 207 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3791.98925 150.08872 -2978.99499 -193.06609 2258.30260 1116.33224 Hartree 6025.07997 9690.79968 6522.99713 -316.13663 1153.39040 209.40624 E(xc) -2772.24509 -2773.91061 -2771.85980 0.99009 5.78414 4.87167 Local -10865.32971-18561.15871-12233.15834 535.93911 -3340.89053 -1246.82035 n-local -1259.49934 -1258.31859 -1257.48504 -8.21060 0.05286 -5.10793 augment 137.10440 139.42168 140.83389 -0.35601 2.29160 0.26282 Kinetic 11609.37586 11699.31235 11661.24975 -16.86406 -80.41217 -75.13362 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.6887769 -17.9510919 -20.6030095 2.2958125 -1.4811022 3.8110665 in kB -14.1450764 -11.7074175 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0.004041 -0.006724 0.001859 4.01632 2.71375 3.04344 0.013597 -0.005716 -0.001526 2.84402 3.46870 0.97050 0.009953 -0.008324 0.009372 5.87836 1.54898 12.04999 -0.007980 -0.007570 0.009576 7.07024 0.86249 0.61891 -0.017169 0.002392 0.002259 11.28062 6.66294 10.34274 0.011148 -0.008009 0.011852 3.75873 2.88568 12.20542 0.000500 -0.000390 0.008709 ----------------------------------------------------------------------------------- total drift: -0.033053 -0.018002 0.013463 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6309688308 eV energy without entropy= -1428.6805126270 energy(sigma->0) = -1428.64748343 d Force = 0.4296813E-03[ 0.371E-03, 0.488E-03] d Energy = 0.4357202E-03-0.604E-05 d Force =-0.1807775E+01[-0.181E+01,-0.181E+01] d Ewald =-0.1807775E+01-0.201E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000436 1 .order -0.000430 -0.000488 -0.000371 (g-gl).g = 0.470E-02 g.g = 0.436E-02 gl.gl = 0.351E-02 g(Force) = 0.436E-02 g(Stress)= 0.000E+00 ortho =-0.297E-03 gamma = 1.34013 trial = 0.12339 opt step = 0.49355 (harmonic = 0.51459) maximal distance =0.00254679 next E = -1428.631551 (d E = -0.00102) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5592911E-04 (-0.3269440E-01) number of electron 692.0000090 magnetization augmentation part 29.5021372 magnetization free energy = -0.142863091802E+04 energy without entropy= -0.142868048588E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.5501375E-03 (-0.7083080E-03) number of electron 692.0000090 magnetization augmentation part 29.5020507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9756 0.9756 free energy = -0.142863146816E+04 energy without entropy= -0.142868105585E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.4551565E-04 (-0.2121558E-04) number of electron 692.0000090 magnetization augmentation part 29.5023377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4645 0.9905 1.9384 free energy = -0.142863142264E+04 energy without entropy= -0.142868105827E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1501146E-05 (-0.9718810E-05) number of electron 692.0000090 magnetization augmentation part 29.5023377 magnetization free energy = -0.142863142114E+04 energy without entropy= -0.142868107557E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1536 2 -55.2396 3 -55.2564 4 -57.1707 5 -55.1026 6 -55.3051 7 -55.3228 8 -55.2088 9 -57.2447 10 -57.2642 11 -55.3592 12 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210.73187 E(xc) -2772.32453 -2773.97669 -2771.93322 0.98945 5.78389 4.87292 Local -10868.80202-18568.99216-12232.16999 534.99011 -3340.55192 -1250.06841 n-local -1259.59919 -1258.43254 -1257.59662 -8.20169 0.07194 -5.12813 augment 137.10762 139.40637 140.83091 -0.35534 2.29211 0.25859 Kinetic 11610.02338 11699.48624 11661.75716 -16.80201 -80.43885 -75.05634 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.4238480 -17.5511602 -20.2637778 2.3104960 -1.5639828 3.9761807 in kB -13.9722939 -11.4465883 -13.2157145 1.5068688 -1.0200048 2.5932020 external PRESSURE = -12.8781989 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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0.002230 0.003200 0.90173 4.55282 7.85994 0.001369 0.003461 -0.011091 1.85809 4.20263 8.74983 -0.004015 0.009303 -0.011830 11.07880 5.91102 7.93159 -0.007156 -0.002712 0.015634 10.87043 7.03902 7.01632 0.018498 -0.032172 0.004949 11.51398 6.75422 5.80304 0.007107 -0.015335 0.012087 12.30040 5.50747 5.98925 -0.002998 -0.006027 0.004115 11.38806 7.58085 4.68832 0.003642 -0.005980 0.009875 10.63144 8.72838 4.90483 -0.007752 0.002439 0.021187 10.10895 9.05879 6.15772 0.001528 0.020458 -0.023807 10.18646 8.22130 7.25830 0.011965 -0.013874 -0.012161 9.33450 10.30926 6.03495 -0.017468 0.012356 0.025661 10.10035 9.71586 3.92814 -0.000063 0.004310 -0.010834 8.61795 11.74772 4.15252 -0.016329 -0.004270 -0.018661 7.82313 11.63894 3.00607 0.003322 -0.005873 0.006723 7.03226 12.71267 2.59439 0.013344 0.014087 0.019837 7.03752 0.36296 3.34050 -0.000158 -0.004586 -0.006825 7.87825 0.48624 4.45290 0.002484 -0.022860 -0.018548 8.66735 12.96015 4.85363 -0.002015 -0.014735 -0.003543 5.58742 1.72738 1.94612 0.007995 0.003473 0.013111 4.40307 2.46246 2.05446 -0.004941 0.004554 0.027880 3.75996 2.87911 0.89173 -0.000292 0.001688 0.007720 4.27873 2.55804 13.10465 0.008675 -0.003727 -0.002501 5.46021 1.82220 13.01982 0.024012 -0.016836 0.007440 6.13396 1.41337 0.70007 0.021260 -0.016469 -0.020358 12.06410 6.91557 10.95548 0.002431 -0.008932 0.007234 3.39357 8.53935 1.84272 0.011983 0.008471 0.022593 6.18569 2.16206 8.84195 -0.005892 -0.010523 -0.002713 8.41039 7.47445 12.34235 0.007188 0.014564 0.013137 13.38864 13.08043 4.39327 -0.001205 -0.005114 -0.000170 12.28405 1.06062 10.90104 -0.029858 0.000319 0.000257 6.71983 5.66251 4.90355 0.000182 0.018715 0.010335 3.76297 9.72021 9.47204 -0.015799 0.020460 0.013286 12.04728 5.07570 7.33802 -0.006209 -0.000737 -0.011140 9.31009 10.62611 4.67253 -0.008972 0.023168 0.011660 3.78794 11.16916 6.71638 -0.001191 -0.019247 -0.018266 12.18954 4.89683 12.10764 -0.012581 -0.033867 0.013925 12.52900 9.01739 10.07691 -0.013869 0.042147 -0.035973 3.10070 6.29133 2.45303 0.001418 -0.029686 0.022261 3.31875 10.53458 0.60429 0.010236 0.048540 -0.004586 12.25037 11.52265 12.64337 0.010185 0.008917 -0.004054 7.76686 1.06912 10.19629 -0.010704 0.001713 -0.007163 4.79770 3.83579 7.97696 0.005019 0.003365 0.002228 9.76069 5.78031 13.27750 0.032498 -0.016027 0.018609 6.49024 8.44513 11.37860 0.016119 0.010867 -0.008174 10.92838 2.78758 2.61238 -0.002191 0.002380 -0.000489 11.95046 11.34837 5.05116 -0.017986 -0.023480 -0.007042 1.50393 1.26954 4.57394 0.020334 0.018147 -0.006841 10.35673 13.37463 10.31944 -0.010085 -0.005709 -0.003703 2.25582 3.71983 11.01591 0.021223 0.007715 -0.002748 1.23605 1.01072 10.82890 -0.026471 0.023175 -0.006675 4.70645 4.46507 5.12470 0.026369 0.037068 0.014718 8.18066 7.47619 4.87572 -0.036793 -0.024910 0.018770 2.02382 8.15197 9.15756 0.009443 -0.008810 -0.013010 5.93593 10.64657 9.37879 -0.011490 0.000687 -0.007332 6.21032 1.43622 3.14803 0.005301 0.002385 -0.007522 10.52367 5.70390 9.00983 0.015446 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3.59534 0.31454 11.53049 -0.017181 0.008021 -0.007991 4.75495 11.73448 11.02471 0.002388 0.000704 -0.004888 13.23060 3.37426 11.20771 0.006494 0.011593 -0.000932 11.50858 3.44315 9.41899 0.003846 0.005659 -0.006909 1.17481 5.03449 6.92042 -0.001538 -0.003528 0.002835 2.91036 4.41836 8.57096 0.013005 -0.006212 -0.009441 11.81953 7.33127 3.71834 0.000383 -0.001687 0.002911 9.73571 8.46424 8.22024 -0.008438 0.009611 0.016685 7.79675 10.70144 2.44999 0.007830 0.011204 0.020233 6.37872 12.59827 1.73123 -0.008712 0.003320 -0.007582 7.87061 1.42269 5.00662 -0.006570 0.011282 0.000111 9.29698 13.05317 5.73576 0.009860 0.001664 0.014917 4.01762 2.71328 3.04412 0.014074 -0.004814 -0.002033 2.84525 3.46862 0.97166 -0.002139 -0.001116 0.011553 5.87804 1.54845 12.05038 -0.012747 -0.004800 0.010703 7.07040 0.86144 0.61864 -0.024752 0.008239 0.000649 11.28173 6.66234 10.34362 -0.004349 -0.012774 0.000452 3.75882 2.88524 12.20651 -0.009845 0.005032 -0.002857 ----------------------------------------------------------------------------------- total drift: -0.024562 -0.015527 0.037244 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6314211390 eV energy without entropy= -1428.6810755729 energy(sigma->0) = -1428.64797262 d Force = 0.3960449E-03[-0.321E-03, 0.111E-02] d Energy = 0.4523083E-03-0.563E-04 d Force =-0.5425749E+01[-0.543E+01,-0.542E+01] d Ewald =-0.5425749E+01 0.547E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1145549E-04 (-0.1628515E-02) number of electron 692.0000090 magnetization augmentation part 29.5018927 magnetization free energy = -0.142863141118E+04 energy without entropy= -0.142868112713E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2486530E-04 (-0.3557804E-04) number of electron 692.0000090 magnetization augmentation part 29.5018135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9470 0.9470 free energy = -0.142863143605E+04 energy without entropy= -0.142868115119E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 3) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) : 0.3339555E-05 (-0.1078343E-05) number of electron 692.0000090 magnetization augmentation part 29.5018135 magnetization free energy = -0.142863143271E+04 energy without entropy= -0.142868116017E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1539 2 -55.2403 3 -55.2569 4 -57.1711 5 -55.1026 6 -55.3056 7 -55.3232 8 -55.2089 9 -57.2448 10 -57.2643 11 -55.3592 12 -54.4411 13 -54.3234 14 -55.8746 15 -54.3802 16 -54.4952 17 -55.6909 18 -54.2666 19 -54.3682 20 -55.4180 21 -54.4205 22 -54.2563 23 -57.4351 24 -55.5446 25 -55.5412 26 -57.4764 27 -55.4439 28 -55.5489 29 -55.5154 30 -55.3648 31 -57.4124 32 -57.4619 33 -55.3396 34 -54.1415 35 -54.0907 36 -55.4510 37 -53.9024 38 -54.1601 39 -55.5931 40 -54.1583 41 -54.3239 42 -55.2717 43 -54.2835 44 -54.1434 45 -57.3181 46 -55.3472 47 -55.4277 48 -57.3116 49 -55.2968 50 -55.4963 51 -55.2692 52 -55.2157 53 -56.9574 54 -57.5069 55 -55.3918 56 -54.2232 57 -54.3106 58 -55.7204 59 -54.1975 60 -54.2927 61 -55.9981 62 -54.4029 63 -54.5777 64 -55.4234 65 -54.6811 66 -54.5253 67 -57.2333 68 -55.4105 69 -55.4074 70 -57.2942 71 -55.2475 72 -55.3513 73 -55.3995 74 -55.3311 75 -57.3334 76 -57.1858 77 -55.3225 78 -54.1841 79 -54.2375 80 -55.7649 81 -54.1492 82 -54.1995 83 -56.4648 84 -55.0514 85 -55.0524 86 -56.0649 87 -55.1977 88 -54.6357 89 -57.8819 90 -55.6129 91 -55.6199 92 -57.7336 93 -55.4277 94 -55.4545 95 -55.4359 96 -55.4128 97 -57.3603 98 -57.3070 99 -55.4687 100 -54.5625 101 -54.4490 102 -55.8834 103 -54.3349 104 -54.5391 105 -55.4810 106 -53.8090 107 -53.8673 108 -53.6690 109 -53.9959 110 -54.0644 111 -70.2746 112 -70.6218 113 -70.9179 114 -70.8844 115 -70.6958 116 -70.5759 117 -70.6075 118 -70.7039 119 -71.2015 120 -70.8103 121 -77.2578 122 -75.8467 123 -75.8166 124 -75.9452 125 -76.0023 126 -76.8755 127 -76.1061 128 -76.1962 129 -76.1520 130 -76.1644 131 -77.3153 132 -76.0965 133 -75.9484 134 -75.5395 135 -75.7673 136 -77.1836 137 -75.8598 138 -76.0245 139 -76.0162 140 -75.8914 141 -77.1439 142 -76.6974 143 -76.4556 144 -76.0724 145 -75.9952 146 -37.9578 147 -38.1109 148 -37.6264 149 -37.6275 150 -37.7491 151 -37.7658 152 -37.4835 153 -37.5155 154 -37.7536 155 -37.6560 156 -38.4150 157 -38.2257 158 -37.2923 159 -37.4206 160 -36.9699 161 -37.2916 162 -37.3437 163 -37.4342 164 -37.5898 165 -37.4516 166 -38.2975 167 -38.1287 168 -37.2561 169 -37.7277 170 -37.4198 171 -37.4469 172 -37.6338 173 -37.7322 174 -38.0414 175 -37.8754 176 -38.1853 177 -38.2737 178 -37.2722 179 -37.6884 180 -37.3795 181 -37.2118 182 -37.8842 183 -38.1224 184 -38.1945 185 -37.7569 186 -38.3391 187 -38.3761 188 -37.7113 189 -37.7617 190 -37.6168 191 -37.8285 192 -36.8983 193 -37.0578 194 -37.3471 195 -37.5827 196 -39.8549 197 -36.8304 E-fermi : -0.4093 XC(G=0): -7.3484 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9864 2.00000 2 -22.6417 2.00000 3 -22.6386 2.00000 4 -22.6259 2.00000 5 -22.6250 2.00000 6 -22.5810 2.00000 7 -22.5555 2.00000 8 -22.5367 2.00000 9 -22.4691 2.00000 10 -22.4462 2.00000 11 -22.4011 2.00000 12 -22.3971 2.00000 13 -22.3530 2.00000 14 -22.2902 2.00000 15 -22.2293 2.00000 16 -22.1064 2.00000 17 -22.0938 2.00000 18 -21.9828 2.00000 19 -21.9370 2.00000 20 -21.8976 2.00000 21 -21.8840 2.00000 22 -21.8614 2.00000 23 -21.7990 2.00000 24 -21.7456 2.00000 25 -21.5034 2.00000 26 -20.2705 2.00000 27 -19.9480 2.00000 28 -19.8886 2.00000 29 -19.8739 2.00000 30 -19.7732 2.00000 31 -19.7344 2.00000 32 -19.7302 2.00000 33 -19.6930 2.00000 34 -19.6497 2.00000 35 -19.3843 2.00000 36 -18.1639 2.00000 37 -18.1025 2.00000 38 -17.9762 2.00000 39 -17.9328 2.00000 40 -17.7458 2.00000 41 -17.2822 2.00000 42 -17.1323 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13.27776 0.021384 -0.014527 0.008072 6.49002 8.44497 11.37900 0.018057 0.014833 -0.011507 10.92846 2.78753 2.61243 -0.002581 0.002667 -0.001420 11.95046 11.34835 5.05120 -0.013002 -0.015816 -0.005633 1.50390 1.26969 4.57396 0.015404 0.011878 -0.004210 10.35663 13.37476 10.31953 -0.005097 -0.005823 -0.007146 2.25570 3.72021 11.01619 0.020693 0.002327 -0.006754 1.23606 1.01079 10.82899 -0.023850 0.019867 -0.005937 4.70662 4.46518 5.12476 0.015760 0.022215 0.009100 8.18063 7.47610 4.87558 -0.025273 -0.016793 0.016047 2.02386 8.15199 9.15768 0.002340 -0.011404 -0.013135 5.93605 10.64639 9.37883 -0.010543 0.006526 -0.005374 6.21012 1.43630 3.14804 0.007427 0.001845 -0.006981 10.52359 5.70384 9.00973 0.014153 -0.006603 -0.010507 13.04582 4.94256 5.20861 0.002124 -0.006232 0.008565 8.78039 10.92593 6.94186 -0.000924 0.002707 -0.018315 10.24411 9.73838 2.72056 0.002086 -0.004620 -0.001709 1.34706 9.95128 11.91774 0.007732 -0.007456 0.007490 1.05037 5.30388 0.47315 -0.000336 0.008127 -0.000927 5.22739 10.40984 2.41094 0.000915 0.000770 -0.001496 5.39001 11.68090 4.53820 -0.019857 -0.022884 -0.001705 2.22153 9.27184 6.19861 0.024155 0.021379 -0.018516 2.07539 7.98942 4.07521 0.010602 0.020753 0.001414 6.50578 11.64360 6.71178 -0.000465 -0.009521 -0.005498 7.52024 0.09519 7.72006 0.004287 0.007468 0.011020 3.60392 1.73113 8.49670 0.013163 0.005563 0.008979 2.58417 13.22385 7.49709 -0.009111 -0.005500 -0.009024 5.37386 6.21397 9.67805 0.010120 0.006138 -0.001434 8.93707 3.32673 11.86575 -0.001466 -0.011325 -0.003459 10.29276 7.73218 0.77140 -0.007053 0.012838 -0.017937 12.02563 9.47752 0.85037 -0.003571 0.005267 -0.007352 10.13851 11.52976 11.04057 0.016491 -0.000368 0.000753 8.40887 9.77434 10.92819 0.012026 0.004466 -0.009004 1.24592 11.89842 0.10476 -0.003637 -0.005743 -0.004819 1.81018 12.59824 2.41965 0.001614 -0.005170 -0.000964 11.07726 13.13532 3.24715 -0.002108 0.000740 0.002422 10.51461 12.33913 0.97769 0.000792 -0.001997 -0.000396 1.47378 1.84222 7.60193 -0.008405 -0.006120 0.003373 10.92793 12.28709 7.71148 -0.000273 -0.000021 -0.010850 9.80599 1.12081 11.93954 -0.000386 0.000177 -0.007735 9.15935 1.90141 0.70855 0.004987 0.003333 -0.005083 13.28336 2.69357 1.64277 -0.009616 -0.001080 -0.004367 0.48498 1.86519 12.88656 0.000269 0.000446 0.001170 8.96164 4.09004 1.18287 0.000307 0.002828 -0.000985 7.05523 5.27704 2.23031 -0.001216 -0.000506 0.008319 8.49735 4.16258 6.12652 -0.002110 0.000633 0.006550 10.39099 2.92116 5.06986 0.000098 0.003053 -0.007329 7.26330 9.14388 7.21506 -0.006121 0.006393 0.005434 3.14422 6.19436 7.17621 0.007354 0.000421 -0.005049 1.11321 10.19967 9.28867 0.005705 0.008299 -0.003106 13.42797 12.19695 9.92712 -0.015135 0.012545 0.000254 3.59534 0.31453 11.53064 -0.016360 0.008305 -0.007914 4.75513 11.73469 11.02501 0.001877 -0.000648 -0.005867 13.23059 3.37423 11.20780 0.005997 0.011704 -0.001036 11.50864 3.44314 9.41910 0.002875 0.005647 -0.006971 1.17488 5.03448 6.92055 -0.001872 -0.003566 0.002573 2.91040 4.41858 8.57119 0.010968 -0.006679 -0.009321 11.81965 7.33123 3.71822 -0.000384 -0.001668 0.005102 9.73575 8.46422 8.22031 -0.007220 0.008716 0.013385 7.79669 10.70154 2.44983 0.008153 0.011303 0.020585 6.37860 12.59827 1.73113 -0.008654 0.003768 -0.007307 7.87039 1.42287 5.00660 -0.006121 0.008368 -0.001243 9.29699 13.05352 5.73583 0.008718 -0.000263 0.012267 4.01733 2.71338 3.04397 0.014090 -0.005024 -0.001867 2.84497 3.46864 0.97140 0.000562 -0.002634 0.011147 5.87811 1.54857 12.05029 -0.011770 -0.005439 0.010629 7.07036 0.86168 0.61870 -0.023196 0.006925 0.001051 11.28148 6.66247 10.34342 -0.000831 -0.011890 0.002970 3.75880 2.88534 12.20627 -0.007433 0.003687 -0.000021 ----------------------------------------------------------------------------------- total drift: -0.028184 -0.017248 0.024003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6314327105 eV energy without entropy= -1428.6811601726 energy(sigma->0) = -1428.64800853 d Force = 0.2688367E-04[-0.182E-04, 0.720E-04] d Energy = 0.1157141E-04 0.153E-04 d Force = 0.1215542E+01[ 0.122E+01, 0.122E+01] d Ewald = 0.1215542E+01 0.335E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4391280E-03 (-0.4205699E-02) number of electron 692.0000090 magnetization augmentation part 29.5022165 magnetization free energy = -0.142863187518E+04 energy without entropy= -0.142868165252E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.7498060E-04 (-0.9538573E-04) number of electron 692.0000090 magnetization augmentation part 29.5023417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9237 0.9237 free energy = -0.142863195016E+04 energy without entropy= -0.142868174104E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 3) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.7319984E-05 (-0.2665384E-05) number of electron 692.0000090 magnetization augmentation part 29.5023417 magnetization free energy = -0.142863194284E+04 energy without entropy= -0.142868175011E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1544 2 -55.2411 3 -55.2577 4 -57.1711 5 -55.1027 6 -55.3063 7 -55.3238 8 -55.2092 9 -57.2454 10 -57.2650 11 -55.3581 12 -54.4401 13 -54.3225 14 -55.8746 15 -54.3780 16 -54.4937 17 -55.6913 18 -54.2671 19 -54.3682 20 -55.4179 21 -54.4207 22 -54.2571 23 -57.4361 24 -55.5455 25 -55.5421 26 -57.4765 27 -55.4443 28 -55.5498 29 -55.5165 30 -55.3654 31 -57.4123 32 -57.4624 33 -55.3394 34 -54.1413 35 -54.0904 36 -55.4513 37 -53.9024 38 -54.1599 39 -55.5934 40 -54.1584 41 -54.3240 42 -55.2722 43 -54.2839 44 -54.1439 45 -57.3186 46 -55.3473 47 -55.4279 48 -57.3117 49 -55.2967 50 -55.4964 51 -55.2695 52 -55.2158 53 -56.9577 54 -57.5074 55 -55.3922 56 -54.2236 57 -54.3109 58 -55.7205 59 -54.1975 60 -54.2929 61 -55.9978 62 -54.4029 63 -54.5775 64 -55.4227 65 -54.6808 66 -54.5249 67 -57.2335 68 -55.4098 69 -55.4068 70 -57.2941 71 -55.2468 72 -55.3506 73 -55.3993 74 -55.3304 75 -57.3333 76 -57.1858 77 -55.3223 78 -54.1841 79 -54.2377 80 -55.7649 81 -54.1492 82 -54.1988 83 -56.4650 84 -55.0517 85 -55.0519 86 -56.0643 87 -55.1968 88 -54.6353 89 -57.8820 90 -55.6130 91 -55.6202 92 -57.7333 93 -55.4276 94 -55.4549 95 -55.4362 96 -55.4133 97 -57.3609 98 -57.3070 99 -55.4687 100 -54.5624 101 -54.4493 102 -55.8839 103 -54.3354 104 -54.5390 105 -55.4816 106 -53.8089 107 -53.8672 108 -53.6689 109 -53.9959 110 -54.0647 111 -70.2753 112 -70.6240 113 -70.9174 114 -70.8841 115 -70.6977 116 -70.5765 117 -70.6059 118 -70.7032 119 -71.2008 120 -70.8090 121 -77.2588 122 -75.8462 123 -75.8161 124 -75.9451 125 -76.0022 126 -76.8762 127 -76.1073 128 -76.1968 129 -76.1512 130 -76.1653 131 -77.3145 132 -76.0965 133 -75.9475 134 -75.5394 135 -75.7677 136 -77.1848 137 -75.8619 138 -76.0260 139 -76.0165 140 -75.8919 141 -77.1454 142 -76.6981 143 -76.4554 144 -76.0736 145 -75.9960 146 -37.9570 147 -38.1100 148 -37.6267 149 -37.6336 150 -37.7530 151 -37.7654 152 -37.4807 153 -37.5166 154 -37.7532 155 -37.6525 156 -38.4152 157 -38.2253 158 -37.2932 159 -37.4203 160 -36.9703 161 -37.2919 162 -37.3444 163 -37.4331 164 -37.5881 165 -37.4527 166 -38.2960 167 -38.1299 168 -37.2556 169 -37.7287 170 -37.4208 171 -37.4467 172 -37.6334 173 -37.7322 174 -38.0405 175 -37.8750 176 -38.1838 177 -38.2745 178 -37.2740 179 -37.6873 180 -37.3785 181 -37.2098 182 -37.8836 183 -38.1215 184 -38.1959 185 -37.7565 186 -38.3392 187 -38.3747 188 -37.7136 189 -37.7575 190 -37.6147 191 -37.8278 192 -36.9017 193 -37.0584 194 -37.3477 195 -37.5871 196 -39.8552 197 -36.8304 E-fermi : -0.4095 XC(G=0): -7.3483 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9873 2.00000 2 -22.6438 2.00000 3 -22.6409 2.00000 4 -22.6264 2.00000 5 -22.6238 2.00000 6 -22.5802 2.00000 7 -22.5578 2.00000 8 -22.5370 2.00000 9 -22.4697 2.00000 10 -22.4457 2.00000 11 -22.4012 2.00000 12 -22.3986 2.00000 13 -22.3533 2.00000 14 -22.2912 2.00000 15 -22.2273 2.00000 16 -22.1072 2.00000 17 -22.0928 2.00000 18 -21.9840 2.00000 19 -21.9346 2.00000 20 -21.8955 2.00000 21 -21.8848 2.00000 22 -21.8663 2.00000 23 -21.7992 2.00000 24 -21.7423 2.00000 25 -21.5041 2.00000 26 -20.2703 2.00000 27 -19.9483 2.00000 28 -19.8884 2.00000 29 -19.8737 2.00000 30 -19.7737 2.00000 31 -19.7349 2.00000 32 -19.7315 2.00000 33 -19.6930 2.00000 34 -19.6495 2.00000 35 -19.3847 2.00000 36 -18.1645 2.00000 37 -18.1040 2.00000 38 -17.9768 2.00000 39 -17.9332 2.00000 40 -17.7477 2.00000 41 -17.2829 2.00000 42 -17.1327 2.00000 43 -17.1140 2.00000 44 -16.9791 2.00000 45 -16.9054 2.00000 46 -16.8464 2.00000 47 -16.7646 2.00000 48 -16.6907 2.00000 49 -16.5934 2.00000 50 -16.4098 2.00000 51 -16.0235 2.00000 52 -15.9560 2.00000 53 -15.8613 2.00000 54 -15.7568 2.00000 55 -15.6216 2.00000 56 -15.3672 2.00000 57 -15.2762 2.00000 58 -15.2559 2.00000 59 -15.0719 2.00000 60 -15.0045 2.00000 61 -14.9887 2.00000 62 -14.7847 2.00000 63 -14.7544 2.00000 64 -14.7239 2.00000 65 -14.4240 2.00000 66 -14.3386 2.00000 67 -14.2923 2.00000 68 -14.2159 2.00000 69 -14.1984 2.00000 70 -14.1770 2.00000 71 -14.0851 2.00000 72 -14.0331 2.00000 73 -13.9913 2.00000 74 -13.9692 2.00000 75 -13.9282 2.00000 76 -13.8709 2.00000 77 -13.7170 2.00000 78 -13.6511 2.00000 79 -13.4959 2.00000 80 -13.3924 2.00000 81 -13.0454 2.00000 82 -12.9232 2.00000 83 -12.8816 2.00000 84 -12.7852 2.00000 85 -12.6655 2.00000 86 -12.5631 2.00000 87 -12.5491 2.00000 88 -12.5121 2.00000 89 -12.4515 2.00000 90 -12.2904 2.00000 91 -12.1736 2.00000 92 -12.0003 2.00000 93 -11.9654 2.00000 94 -11.7421 2.00000 95 -11.7001 2.00000 96 -11.6226 2.00000 97 -11.4635 2.00000 98 -11.4515 2.00000 99 -11.3269 2.00000 100 -11.2059 2.00000 101 -11.1679 2.00000 102 -11.0746 2.00000 103 -11.0435 2.00000 104 -10.9914 2.00000 105 -10.9727 2.00000 106 -10.8993 2.00000 107 -10.8345 2.00000 108 -10.6932 2.00000 109 -10.6490 2.00000 110 -10.5740 2.00000 111 -10.5502 2.00000 112 -10.5327 2.00000 113 -10.4239 2.00000 114 -10.3808 2.00000 115 -10.3368 2.00000 116 -10.2714 2.00000 117 -10.2672 2.00000 118 -10.2033 2.00000 119 -10.1885 2.00000 120 -10.1021 2.00000 121 -10.0590 2.00000 122 -10.0090 2.00000 123 -9.9228 2.00000 124 -9.8049 2.00000 125 -9.7147 2.00000 126 -9.5752 2.00000 127 -9.4767 2.00000 128 -9.4196 2.00000 129 -9.3332 2.00000 130 -9.2217 2.00000 131 -9.1744 2.00000 132 -9.1181 2.00000 133 -9.0971 2.00000 134 -9.0439 2.00000 135 -8.9520 2.00000 136 -8.8636 2.00000 137 -8.8195 2.00000 138 -8.8026 2.00000 139 -8.7913 2.00000 140 -8.7103 2.00000 141 -8.6979 2.00000 142 -8.4684 2.00000 143 -8.4035 2.00000 144 -8.3512 2.00000 145 -8.2870 2.00000 146 -8.1424 2.00000 147 -8.1076 2.00000 148 -8.0812 2.00000 149 -8.0102 2.00000 150 -7.9028 2.00000 151 -7.8606 2.00000 152 -7.8415 2.00000 153 -7.7946 2.00000 154 -7.7835 2.00000 155 -7.7081 2.00000 156 -7.6677 2.00000 157 -7.6248 2.00000 158 -7.5746 2.00000 159 -7.5295 2.00000 160 -7.4231 2.00000 161 -7.3906 2.00000 162 -7.3444 2.00000 163 -7.2977 2.00000 164 -7.2157 2.00000 165 -7.1961 2.00000 166 -7.1603 2.00000 167 -7.1430 2.00000 168 -7.1232 2.00000 169 -7.1193 2.00000 170 -7.1038 2.00000 171 -7.0564 2.00000 172 -7.0344 2.00000 173 -7.0228 2.00000 174 -7.0046 2.00000 175 -6.9645 2.00000 176 -6.9370 2.00000 177 -6.9120 2.00000 178 -6.8880 2.00000 179 -6.8549 2.00000 180 -6.8218 2.00000 181 -6.8117 2.00000 182 -6.7959 2.00000 183 -6.7491 2.00000 184 -6.7402 2.00000 185 -6.6905 2.00000 186 -6.6866 2.00000 187 -6.6611 2.00000 188 -6.6380 2.00000 189 -6.5895 2.00000 190 -6.5718 2.00000 191 -6.5232 2.00000 192 -6.4800 2.00000 193 -6.4602 2.00000 194 -6.4411 2.00000 195 -6.3988 2.00000 196 -6.3825 2.00000 197 -6.3772 2.00000 198 -6.3549 2.00000 199 -6.3361 2.00000 200 -6.2956 2.00000 201 -6.2691 2.00000 202 -6.2280 2.00000 203 -6.1969 2.00000 204 -6.1821 2.00000 205 -6.1471 2.00000 206 -6.1281 2.00000 207 -6.1031 2.00000 208 -6.0969 2.00000 209 -6.0507 2.00000 210 -6.0250 2.00000 211 -6.0052 2.00000 212 -5.9944 2.00000 213 -5.9505 2.00000 214 -5.9430 2.00000 215 -5.9191 2.00000 216 -5.9034 2.00000 217 -5.8905 2.00000 218 -5.8695 2.00000 219 -5.8487 2.00000 220 -5.8287 2.00000 221 -5.7974 2.00000 222 -5.7677 2.00000 223 -5.7555 2.00000 224 -5.7129 2.00000 225 -5.6925 2.00000 226 -5.6827 2.00000 227 -5.6377 2.00000 228 -5.6175 2.00000 229 -5.5763 2.00000 230 -5.5536 2.00000 231 -5.5330 2.00000 232 -5.5222 2.00000 233 -5.5168 2.00000 234 -5.4615 2.00000 235 -5.4475 2.00000 236 -5.3995 2.00000 237 -5.3788 2.00000 238 -5.3570 2.00000 239 -5.3268 2.00000 240 -5.3075 2.00000 241 -5.2854 2.00000 242 -5.2568 2.00000 243 -5.2423 2.00000 244 -5.2087 2.00000 245 -5.1918 2.00000 246 -5.1811 2.00000 247 -5.1198 2.00000 248 -5.1023 2.00000 249 -5.0938 2.00000 250 -5.0784 2.00000 251 -5.0580 2.00000 252 -5.0116 2.00000 253 -4.9820 2.00000 254 -4.9661 2.00000 255 -4.9394 2.00000 256 -4.9212 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along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.424 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575 total augmentation occupancy for first ion, spin component: 1 9.121 -4.355 -0.454 -0.034 -0.313 -0.106 -0.004 -0.069 -4.355 2.231 0.287 0.054 0.240 0.067 0.003 0.045 -0.454 0.287 1.889 -0.197 0.245 0.204 -0.039 0.035 -0.034 0.054 -0.197 1.396 0.210 -0.039 0.118 0.027 -0.313 0.240 0.245 0.210 1.525 0.034 0.028 0.130 -0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.118 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3790.41069 154.99028 -2979.62042 -192.46974 2258.27878 1118.75534 Hartree 6027.74898 9694.17641 6522.46804 -315.58092 1153.25885 210.86939 E(xc) -2772.32850 -2773.98219 -2771.93717 0.98937 5.78474 4.87427 Local -10869.71458-18569.09531-12231.97089 534.76108 -3340.72618 -1250.56337 n-local -1259.61593 -1258.42856 -1257.61689 -8.20363 0.06414 -5.12694 augment 137.10235 139.40299 140.83002 -0.35576 2.28995 0.25829 Kinetic 11610.07649 11699.52464 11661.83096 -16.82376 -80.46426 -75.10589 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.3274919 -17.5973534 -20.2019604 2.3166438 -1.5139845 3.9610721 in kB -13.9094520 -11.4767148 -13.1753982 1.5108784 -0.9873967 2.5833484 external PRESSURE = -12.8538550 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.496E+02 -.121E+02 -.772E+02 0.532E+02 0.132E+02 0.795E+02 -.354E+01 -.115E+01 -.227E+01 -.912E-03 0.327E-03 0.148E-03 -.563E+02 0.714E+02 -.960E+02 0.568E+02 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000510 1 .order -0.000512 -0.000631 -0.000392 (g-gl).g = 0.264E-02 g.g = 0.336E-02 gl.gl = 0.436E-02 g(Force) = 0.336E-02 g(Stress)= 0.000E+00 ortho = 0.220E-03 gamma = 0.60677 trial = 0.18084 opt step = 0.47653 (harmonic = 0.47653) maximal distance =0.00198355 next E = -1428.632265 (d E = -0.00083) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1376231E-03 (-0.1109074E-01) number of electron 692.0000090 magnetization augmentation part 29.5030712 magnetization free energy = -0.142863208778E+04 energy without entropy= -0.142868198763E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1809869E-03 (-0.2390066E-03) number of electron 692.0000090 magnetization augmentation part 29.5032773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9886 0.9886 free energy = -0.142863226877E+04 energy without entropy= -0.142868218541E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1791290E-04 (-0.7746087E-05) number of electron 692.0000090 magnetization augmentation part 29.5032905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 0.9819 1.9523 free energy = -0.142863225086E+04 energy without entropy= -0.142868219741E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.1291664E-05 (-0.3200537E-05) number of electron 692.0000090 magnetization augmentation part 29.5032905 magnetization free energy = -0.142863224956E+04 energy without entropy= -0.142868223108E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1551 2 -55.2412 3 -55.2582 4 -57.1731 5 -55.1031 6 -55.3067 7 -55.3243 8 -55.2093 9 -57.2466 10 -57.2659 11 -55.3554 12 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211.52736 E(xc) -2772.36789 -2774.01906 -2771.97455 0.98928 5.78624 4.87705 Local -10872.40215-18572.10618-12231.32005 534.03468 -3340.89807 -1252.49563 n-local -1259.66899 -1258.46203 -1257.68171 -8.20402 0.05852 -5.12958 augment 137.09620 139.39388 140.82887 -0.35584 2.28761 0.25670 Kinetic 11610.35880 11699.61955 11662.10533 -16.83915 -80.50367 -75.14919 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.1065244 -17.5581435 -20.0044680 2.3370159 -1.4414565 4.0232481 in kB -13.7653405 -11.4511428 -13.0465968 1.5241647 -0.9400951 2.6238986 external PRESSURE = -12.7543600 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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13.04582 4.94237 5.20887 0.003764 -0.005116 0.001735 8.77973 10.92638 6.94186 -0.003361 0.001561 -0.001479 10.24429 9.73841 2.72089 0.002309 -0.004961 -0.006741 1.34752 9.95063 11.91809 0.004962 -0.008625 0.005162 1.05062 5.30436 0.47358 0.000010 0.012808 -0.003323 5.22710 10.40959 2.41133 0.010430 0.005790 -0.013144 5.39020 11.68081 4.53813 0.012904 0.012389 -0.001989 2.22253 9.27383 6.19895 -0.005175 0.007929 0.011265 2.07583 7.99093 4.07620 -0.005512 0.005003 -0.001447 6.50612 11.64404 6.71199 -0.013688 0.005710 0.000959 7.51999 0.09625 7.72164 0.012182 0.003811 0.008525 3.60475 1.73147 8.49734 0.012593 0.000538 0.005938 2.58425 13.22404 7.49664 0.017147 0.000161 -0.007706 5.37488 6.21400 9.67765 0.006711 0.007001 -0.004246 8.93653 3.32636 11.86556 -0.002202 -0.006428 -0.003068 10.29233 7.73211 0.77038 -0.005913 0.003431 -0.008000 12.02498 9.47771 0.85022 -0.000151 0.002133 -0.002168 10.13906 11.52929 11.04039 0.015166 0.002816 -0.004043 8.40983 9.77337 10.92729 0.010568 0.007798 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----------------------------------------------------------------------------------- total drift: -0.034809 -0.013684 0.033903 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6322495640 eV energy without entropy= -1428.6822310778 energy(sigma->0) = -1428.64891007 d Force = 0.2910774E-03[-0.585E-04, 0.641E-03] d Energy = 0.3067254E-03-0.156E-04 d Force =-0.2690857E+01[-0.269E+01,-0.269E+01] d Ewald =-0.2690856E+01-0.109E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3643991E-03 (-0.5932726E-02) number of electron 692.0000090 magnetization augmentation part 29.5037578 magnetization free energy = -0.142863261525E+04 energy without entropy= -0.142868255941E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1068651E-03 (-0.1308639E-03) number of electron 692.0000090 magnetization augmentation part 29.5039125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9287 0.9287 free energy = -0.142863272212E+04 energy without entropy= -0.142868262903E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.7544128E-05 (-0.3290019E-05) number of electron 692.0000090 magnetization augmentation part 29.5039125 magnetization free energy = -0.142863271458E+04 energy without entropy= -0.142868262576E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1551 2 -55.2417 3 -55.2586 4 -57.1720 5 -55.1028 6 -55.3069 7 -55.3243 8 -55.2088 9 -57.2465 10 -57.2658 11 -55.3549 12 -54.4371 13 -54.3191 14 -55.8724 15 -54.3734 16 -54.4899 17 -55.6903 18 -54.2669 19 -54.3672 20 -55.4164 21 -54.4198 22 -54.2571 23 -57.4377 24 -55.5462 25 -55.5428 26 -57.4769 27 -55.4445 28 -55.5507 29 -55.5172 30 -55.3658 31 -57.4124 32 -57.4633 33 -55.3386 34 -54.1403 35 -54.0900 36 -55.4509 37 -53.9017 38 -54.1591 39 -55.5936 40 -54.1589 41 -54.3246 42 -55.2729 43 -54.2849 44 -54.1448 45 -57.3197 46 -55.3472 47 -55.4277 48 -57.3127 49 -55.2960 50 -55.4961 51 -55.2694 52 -55.2156 53 -56.9574 54 -57.5088 55 -55.3929 56 -54.2243 57 -54.3114 58 -55.7205 59 -54.1979 60 -54.2937 61 -55.9972 62 -54.4028 63 -54.5769 64 -55.4220 65 -54.6806 66 -54.5244 67 -57.2331 68 -55.4081 69 -55.4052 70 -57.2935 71 -55.2453 72 -55.3489 73 -55.3976 74 -55.3281 75 -57.3332 76 -57.1855 77 -55.3221 78 -54.1836 79 -54.2383 80 -55.7656 81 -54.1499 82 -54.1980 83 -56.4644 84 -55.0518 85 -55.0509 86 -56.0632 87 -55.1942 88 -54.6338 89 -57.8820 90 -55.6126 91 -55.6201 92 -57.7325 93 -55.4271 94 -55.4549 95 -55.4361 96 -55.4136 97 -57.3619 98 -57.3068 99 -55.4669 100 -54.5609 101 -54.4487 102 -55.8833 103 -54.3349 104 -54.5378 105 -55.4829 106 -53.8092 107 -53.8677 108 -53.6697 109 -53.9962 110 -54.0650 111 -70.2748 112 -70.6254 113 -70.9170 114 -70.8834 115 -70.6998 116 -70.5771 117 -70.6052 118 -70.7024 119 -71.2000 120 -70.8072 121 -77.2592 122 -75.8461 123 -75.8162 124 -75.9458 125 -76.0018 126 -76.8764 127 -76.1094 128 -76.1980 129 -76.1507 130 -76.1665 131 -77.3124 132 -76.0963 133 -75.9475 134 -75.5381 135 -75.7667 136 -77.1906 137 -75.8638 138 -76.0269 139 -76.0178 140 -75.8920 141 -77.1482 142 -76.6990 143 -76.4542 144 -76.0757 145 -75.9970 146 -37.9595 147 -38.1104 148 -37.6248 149 -37.6384 150 -37.7572 151 -37.7650 152 -37.4769 153 -37.5175 154 -37.7529 155 -37.6504 156 -38.4158 157 -38.2247 158 -37.2957 159 -37.4219 160 -36.9698 161 -37.2936 162 -37.3451 163 -37.4318 164 -37.5873 165 -37.4552 166 -38.2966 167 -38.1304 168 -37.2552 169 -37.7309 170 -37.4231 171 -37.4477 172 -37.6337 173 -37.7317 174 -38.0390 175 -37.8745 176 -38.1818 177 -38.2753 178 -37.2767 179 -37.6841 180 -37.3780 181 -37.2098 182 -37.8845 183 -38.1208 184 -38.1963 185 -37.7537 186 -38.3388 187 -38.3697 188 -37.7170 189 -37.7537 190 -37.6116 191 -37.8268 192 -36.9066 193 -37.0594 194 -37.3510 195 -37.5938 196 -39.8550 197 -36.8299 E-fermi : -0.4099 XC(G=0): -7.3481 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9892 2.00000 2 -22.6515 2.00000 3 -22.6450 2.00000 4 -22.6279 2.00000 5 -22.6199 2.00000 6 -22.5793 2.00000 7 -22.5630 2.00000 8 -22.5378 2.00000 9 -22.4700 2.00000 10 -22.4456 2.00000 11 -22.4025 2.00000 12 -22.3976 2.00000 13 -22.3536 2.00000 14 -22.2918 2.00000 15 -22.2248 2.00000 16 -22.1091 2.00000 17 -22.0921 2.00000 18 -21.9860 2.00000 19 -21.9329 2.00000 20 -21.8934 2.00000 21 -21.8858 2.00000 22 -21.8695 2.00000 23 -21.7989 2.00000 24 -21.7388 2.00000 25 -21.5022 2.00000 26 -20.2705 2.00000 27 -19.9495 2.00000 28 -19.8880 2.00000 29 -19.8739 2.00000 30 -19.7746 2.00000 31 -19.7354 2.00000 32 -19.7326 2.00000 33 -19.6933 2.00000 34 -19.6494 2.00000 35 -19.3845 2.00000 36 -18.1654 2.00000 37 -18.1071 2.00000 38 -17.9779 2.00000 39 -17.9342 2.00000 40 -17.7512 2.00000 41 -17.2841 2.00000 42 -17.1335 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13.27666 -0.000836 -0.002932 -0.007975 6.49183 8.44633 11.37658 0.013034 0.009073 -0.014128 10.92790 2.78789 2.61204 -0.005252 0.002205 -0.009114 11.95002 11.34801 5.05080 -0.002047 0.006125 -0.002471 1.50446 1.26919 4.57382 -0.004027 -0.006934 0.004485 10.35693 13.37388 10.31883 -0.003381 -0.003022 -0.003934 2.25712 3.71841 11.01461 0.012068 -0.004004 -0.005033 1.23509 1.01121 10.82833 -0.002828 0.003576 0.002422 4.70608 4.46505 5.12470 -0.006365 -0.008647 -0.000264 8.18010 7.47601 4.87674 0.006844 -0.000502 0.000591 2.02372 8.15144 9.15656 -0.005234 -0.010913 -0.007528 5.93512 10.64763 9.37842 -0.004373 0.009069 -0.005816 6.21142 1.43598 3.14775 0.008356 0.004132 0.000656 10.52448 5.70388 9.00994 0.002710 -0.007173 0.006504 13.04585 4.94224 5.20900 0.001824 -0.003603 0.002212 8.77942 10.92659 6.94184 -0.006665 0.003104 0.003860 10.24438 9.73837 2.72096 0.000367 -0.003442 0.001609 1.34775 9.95028 11.91829 0.003362 -0.002926 0.001163 1.05073 5.30468 0.47373 0.000009 0.007904 -0.000621 5.22709 10.40954 2.41136 0.010846 0.006936 -0.012636 5.39040 11.68090 4.53809 0.013119 0.012996 -0.001431 2.22290 9.27472 6.19919 -0.007317 0.006599 0.012854 2.07595 7.99160 4.07659 -0.009321 0.002014 -0.001777 6.50613 11.64428 6.71208 -0.013666 0.007275 0.001754 7.52000 0.09673 7.72237 0.011454 0.002157 0.007421 3.60521 1.73162 8.49767 0.009843 0.002373 0.006932 2.58445 13.22413 7.49637 0.012778 0.001014 -0.007015 5.37536 6.21408 9.67745 0.006405 0.004485 -0.005481 8.93628 3.32614 11.86545 -0.001759 -0.003020 -0.001601 10.29210 7.73212 0.76988 -0.005776 0.000074 -0.004086 12.02471 9.47780 0.85013 0.002304 0.000632 0.001555 10.13943 11.52913 11.04028 0.014594 0.001956 -0.004356 8.41032 9.77304 10.92680 0.007020 0.008421 -0.015200 1.24559 11.89718 0.10458 -0.004308 -0.004316 -0.004246 1.80998 12.59780 2.41944 -0.004078 -0.005798 -0.002343 11.07733 13.13555 3.24694 0.004364 -0.002229 -0.004194 10.51433 12.33883 0.97753 -0.001890 -0.001467 -0.000978 1.47327 1.84173 7.60184 -0.006325 -0.005136 0.001832 10.92809 12.28717 7.71065 -0.006451 -0.004622 -0.007159 9.80591 1.12098 11.93902 0.006176 0.000934 -0.004278 9.15918 1.90172 0.70805 -0.001423 0.002844 -0.005631 13.28266 2.69351 1.64279 -0.002646 0.002128 0.001715 0.48476 1.86521 12.88667 0.002819 -0.000188 0.002155 8.96078 4.09052 1.18269 -0.000384 0.003839 0.000700 7.05474 5.27776 2.23120 -0.001440 -0.000910 0.004995 8.49701 4.16292 6.12653 -0.000540 -0.000068 0.001335 10.39067 2.92160 5.06913 0.001463 0.002625 -0.004328 7.26220 9.14430 7.21548 -0.007025 0.000599 0.001920 3.14450 6.19460 7.17610 -0.003914 -0.004168 -0.003485 1.11275 10.20022 9.28816 0.000437 -0.005392 -0.009991 13.42737 12.19818 9.92650 0.003018 0.002412 0.000296 3.59466 0.31489 11.52958 -0.014342 0.003940 -0.007144 4.75430 11.73366 11.02332 0.001977 0.004157 -0.002275 13.23087 3.37489 11.20729 0.004835 0.009901 -0.000316 11.50853 3.44343 9.41829 0.008225 0.002875 -0.002694 1.17445 5.03440 6.91995 0.001412 0.002858 -0.007350 2.91061 4.41720 8.56966 0.005608 -0.007452 -0.007471 11.81907 7.33132 3.71896 0.000179 0.000289 0.001820 9.73531 8.46465 8.22043 0.004055 0.001848 -0.003323 7.79731 10.70140 2.45141 0.003077 -0.005757 0.006851 6.37899 12.59844 1.73152 0.006726 0.003652 0.010900 7.87117 1.42219 5.00656 -0.005998 -0.004006 -0.008954 9.29725 13.05181 5.73596 0.001912 0.003973 0.007089 4.01926 2.71272 3.04486 0.005069 0.001777 0.020495 2.84625 3.46850 0.97316 -0.008517 0.003003 0.011184 5.87730 1.54774 12.05106 -0.006102 -0.009092 -0.004705 7.06981 0.86067 0.61841 0.006746 -0.009999 -0.003545 11.28262 6.66130 10.34447 -0.004301 -0.010993 -0.000048 3.75854 2.88502 12.20742 -0.007466 0.002320 0.000383 ----------------------------------------------------------------------------------- total drift: -0.031209 -0.012028 0.021807 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6327145757 eV energy without entropy= -1428.6826257638 energy(sigma->0) = -1428.64935164 d Force = 0.4523789E-03[ 0.371E-03, 0.534E-03] d Energy = 0.4650118E-03-0.126E-04 d Force =-0.1756084E+01[-0.176E+01,-0.176E+01] d Ewald =-0.1756084E+01 0.448E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000465 1 .order -0.000452 -0.000534 -0.000371 (g-gl).g = 0.337E-02 g.g = 0.291E-02 gl.gl = 0.336E-02 g(Force) = 0.291E-02 g(Stress)= 0.000E+00 ortho =-0.198E-03 gamma = 1.00430 trial = 0.19698 opt step = 0.64768 (harmonic = 0.64768) maximal distance =0.00295524 next E = -1428.633127 (d E = -0.00088) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1431862E-03 (-0.3079579E-01) number of electron 692.0000090 magnetization augmentation part 29.5050007 magnetization free energy = -0.142863257893E+04 energy without entropy= -0.142868232321E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.5243054E-03 (-0.6621478E-03) number of electron 692.0000090 magnetization augmentation part 29.5054659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9540 0.9540 free energy = -0.142863310324E+04 energy without entropy= -0.142868274848E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.3903356E-04 (-0.1845397E-04) number of electron 692.0000090 magnetization augmentation part 29.5052721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 0.9748 1.9635 free energy = -0.142863306421E+04 energy without entropy= -0.142868268063E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 4) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.3817113E-06 (-0.9130862E-05) number of electron 692.0000090 magnetization augmentation part 29.5052721 magnetization free energy = -0.142863306382E+04 energy without entropy= -0.142868260085E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1536 2 -55.2401 3 -55.2574 4 -57.1722 5 -55.1017 6 -55.3063 7 -55.3231 8 -55.2064 9 -57.2483 10 -57.2674 11 -55.3551 12 -54.4374 13 -54.3187 14 -55.8720 15 -54.3733 16 -54.4900 17 -55.6892 18 -54.2661 19 -54.3656 20 -55.4140 21 -54.4182 22 -54.2563 23 -57.4378 24 -55.5459 25 -55.5422 26 -57.4773 27 -55.4447 28 -55.5509 29 -55.5165 30 -55.3655 31 -57.4127 32 -57.4630 33 -55.3361 34 -54.1379 35 -54.0884 36 -55.4489 37 -53.8994 38 -54.1566 39 -55.5921 40 -54.1581 41 -54.3239 42 -55.2718 43 -54.2838 44 -54.1438 45 -57.3194 46 -55.3461 47 -55.4268 48 -57.3133 49 -55.2948 50 -55.4948 51 -55.2682 52 -55.2143 53 -56.9558 54 -57.5101 55 -55.3919 56 -54.2231 57 -54.3101 58 -55.7189 59 -54.1971 60 -54.2932 61 -55.9965 62 -54.4024 63 -54.5762 64 -55.4221 65 -54.6810 66 -54.5245 67 -57.2346 68 -55.4094 69 -55.4060 70 -57.2944 71 -55.2467 72 -55.3508 73 -55.3983 74 -55.3284 75 -57.3362 76 -57.1882 77 -55.3243 78 -54.1854 79 -54.2412 80 -55.7690 81 -54.1532 82 -54.2004 83 -56.4630 84 -55.0517 85 -55.0495 86 -56.0615 87 -55.1924 88 -54.6324 89 -57.8808 90 -55.6121 91 -55.6197 92 -57.7313 93 -55.4273 94 -55.4546 95 -55.4360 96 -55.4138 97 -57.3621 98 -57.3075 99 -55.4632 100 -54.5579 101 -54.4463 102 -55.8808 103 -54.3325 104 -54.5355 105 -55.4816 106 -53.8080 107 -53.8674 108 -53.6696 109 -53.9950 110 -54.0629 111 -70.2723 112 -70.6259 113 -70.9168 114 -70.8823 115 -70.6991 116 -70.5757 117 -70.6088 118 -70.7055 119 -71.1988 120 -70.8065 121 -77.2618 122 -75.8469 123 -75.8187 124 -75.9498 125 -76.0034 126 -76.8748 127 -76.1084 128 -76.1999 129 -76.1529 130 -76.1660 131 -77.3117 132 -76.0956 133 -75.9510 134 -75.5354 135 -75.7640 136 -77.1987 137 -75.8596 138 -76.0262 139 -76.0211 140 -75.8929 141 -77.1484 142 -76.6984 143 -76.4520 144 -76.0761 145 -75.9969 146 -37.9649 147 -38.1131 148 -37.6255 149 -37.6382 150 -37.7593 151 -37.7686 152 -37.4759 153 -37.5160 154 -37.7533 155 -37.6534 156 -38.4153 157 -38.2235 158 -37.2978 159 -37.4238 160 -36.9676 161 -37.2956 162 -37.3444 163 -37.4318 164 -37.5882 165 -37.4557 166 -38.3002 167 -38.1284 168 -37.2552 169 -37.7316 170 -37.4241 171 -37.4495 172 -37.6352 173 -37.7323 174 -38.0389 175 -37.8742 176 -38.1827 177 -38.2765 178 -37.2801 179 -37.6832 180 -37.3796 181 -37.2137 182 -37.8858 183 -38.1211 184 -38.1950 185 -37.7498 186 -38.3358 187 -38.3648 188 -37.7178 189 -37.7560 190 -37.6101 191 -37.8260 192 -36.9063 193 -37.0581 194 -37.3541 195 -37.5953 196 -39.8495 197 -36.8255 E-fermi : -0.4089 XC(G=0): -7.3478 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9896 2.00000 2 -22.6629 2.00000 3 -22.6483 2.00000 4 -22.6292 2.00000 5 -22.6164 2.00000 6 -22.5804 2.00000 7 -22.5650 2.00000 8 -22.5384 2.00000 9 -22.4684 2.00000 10 -22.4468 2.00000 11 -22.4005 2.00000 12 -22.3977 2.00000 13 -22.3552 2.00000 14 -22.2889 2.00000 15 -22.2258 2.00000 16 -22.1097 2.00000 17 -22.0941 2.00000 18 -21.9862 2.00000 19 -21.9374 2.00000 20 -21.8976 2.00000 21 -21.8869 2.00000 22 -21.8600 2.00000 23 -21.7973 2.00000 24 -21.7421 2.00000 25 -21.4960 2.00000 26 -20.2712 2.00000 27 -19.9512 2.00000 28 -19.8882 2.00000 29 -19.8748 2.00000 30 -19.7743 2.00000 31 -19.7344 2.00000 32 -19.7321 2.00000 33 -19.6949 2.00000 34 -19.6520 2.00000 35 -19.3817 2.00000 36 -18.1656 2.00000 37 -18.1083 2.00000 38 -17.9779 2.00000 39 -17.9374 2.00000 40 -17.7523 2.00000 41 -17.2842 2.00000 42 -17.1345 2.00000 43 -17.1168 2.00000 44 -16.9806 2.00000 45 -16.9067 2.00000 46 -16.8476 2.00000 47 -16.7680 2.00000 48 -16.6920 2.00000 49 -16.5950 2.00000 50 -16.4114 2.00000 51 -16.0255 2.00000 52 -15.9587 2.00000 53 -15.8638 2.00000 54 -15.7580 2.00000 55 -15.6219 2.00000 56 -15.3646 2.00000 57 -15.2740 2.00000 58 -15.2581 2.00000 59 -15.0736 2.00000 60 -15.0086 2.00000 61 -14.9906 2.00000 62 -14.7849 2.00000 63 -14.7560 2.00000 64 -14.7261 2.00000 65 -14.4260 2.00000 66 -14.3383 2.00000 67 -14.2918 2.00000 68 -14.2156 2.00000 69 -14.1990 2.00000 70 -14.1774 2.00000 71 -14.0847 2.00000 72 -14.0345 2.00000 73 -13.9926 2.00000 74 -13.9710 2.00000 75 -13.9287 2.00000 76 -13.8716 2.00000 77 -13.7182 2.00000 78 -13.6544 2.00000 79 -13.4968 2.00000 80 -13.3930 2.00000 81 -13.0466 2.00000 82 -12.9244 2.00000 83 -12.8847 2.00000 84 -12.7907 2.00000 85 -12.6665 2.00000 86 -12.5659 2.00000 87 -12.5513 2.00000 88 -12.5129 2.00000 89 -12.4523 2.00000 90 -12.2912 2.00000 91 -12.1731 2.00000 92 -12.0020 2.00000 93 -11.9678 2.00000 94 -11.7435 2.00000 95 -11.7025 2.00000 96 -11.6237 2.00000 97 -11.4647 2.00000 98 -11.4527 2.00000 99 -11.3259 2.00000 100 -11.2080 2.00000 101 -11.1697 2.00000 102 -11.0746 2.00000 103 -11.0453 2.00000 104 -10.9951 2.00000 105 -10.9728 2.00000 106 -10.9001 2.00000 107 -10.8372 2.00000 108 -10.6924 2.00000 109 -10.6510 2.00000 110 -10.5744 2.00000 111 -10.5508 2.00000 112 -10.5338 2.00000 113 -10.4241 2.00000 114 -10.3816 2.00000 115 -10.3375 2.00000 116 -10.2714 2.00000 117 -10.2699 2.00000 118 -10.2042 2.00000 119 -10.1893 2.00000 120 -10.1057 2.00000 121 -10.0597 2.00000 122 -10.0100 2.00000 123 -9.9244 2.00000 124 -9.8055 2.00000 125 -9.7157 2.00000 126 -9.5755 2.00000 127 -9.4768 2.00000 128 -9.4224 2.00000 129 -9.3334 2.00000 130 -9.2222 2.00000 131 -9.1760 2.00000 132 -9.1179 2.00000 133 -9.0970 2.00000 134 -9.0458 2.00000 135 -8.9531 2.00000 136 -8.8645 2.00000 137 -8.8203 2.00000 138 -8.8029 2.00000 139 -8.7914 2.00000 140 -8.7101 2.00000 141 -8.6953 2.00000 142 -8.4687 2.00000 143 -8.4048 2.00000 144 -8.3517 2.00000 145 -8.2879 2.00000 146 -8.1423 2.00000 147 -8.1075 2.00000 148 -8.0844 2.00000 149 -8.0107 2.00000 150 -7.9041 2.00000 151 -7.8619 2.00000 152 -7.8432 2.00000 153 -7.7971 2.00000 154 -7.7840 2.00000 155 -7.7098 2.00000 156 -7.6689 2.00000 157 -7.6257 2.00000 158 -7.5759 2.00000 159 -7.5300 2.00000 160 -7.4234 2.00000 161 -7.3928 2.00000 162 -7.3450 2.00000 163 -7.2978 2.00000 164 -7.2163 2.00000 165 -7.1967 2.00000 166 -7.1611 2.00000 167 -7.1423 2.00000 168 -7.1235 2.00000 169 -7.1164 2.00000 170 -7.0991 2.00000 171 -7.0584 2.00000 172 -7.0351 2.00000 173 -7.0234 2.00000 174 -7.0043 2.00000 175 -6.9640 2.00000 176 -6.9377 2.00000 177 -6.9130 2.00000 178 -6.8892 2.00000 179 -6.8556 2.00000 180 -6.8219 2.00000 181 -6.8129 2.00000 182 -6.7968 2.00000 183 -6.7498 2.00000 184 -6.7413 2.00000 185 -6.6911 2.00000 186 -6.6877 2.00000 187 -6.6620 2.00000 188 -6.6385 2.00000 189 -6.5901 2.00000 190 -6.5721 2.00000 191 -6.5244 2.00000 192 -6.4799 2.00000 193 -6.4605 2.00000 194 -6.4413 2.00000 195 -6.4002 2.00000 196 -6.3835 2.00000 197 -6.3779 2.00000 198 -6.3562 2.00000 199 -6.3369 2.00000 200 -6.2970 2.00000 201 -6.2700 2.00000 202 -6.2281 2.00000 203 -6.1979 2.00000 204 -6.1828 2.00000 205 -6.1475 2.00000 206 -6.1290 2.00000 207 -6.1029 2.00000 208 -6.1000 2.00000 209 -6.0520 2.00000 210 -6.0250 2.00000 211 -6.0062 2.00000 212 -5.9951 2.00000 213 -5.9522 2.00000 214 -5.9446 2.00000 215 -5.9193 2.00000 216 -5.9034 2.00000 217 -5.8910 2.00000 218 -5.8704 2.00000 219 -5.8486 2.00000 220 -5.8303 2.00000 221 -5.7986 2.00000 222 -5.7689 2.00000 223 -5.7563 2.00000 224 -5.7138 2.00000 225 -5.6937 2.00000 226 -5.6835 2.00000 227 -5.6383 2.00000 228 -5.6189 2.00000 229 -5.5773 2.00000 230 -5.5547 2.00000 231 -5.5329 2.00000 232 -5.5229 2.00000 233 -5.5175 2.00000 234 -5.4628 2.00000 235 -5.4480 2.00000 236 -5.4008 2.00000 237 -5.3793 2.00000 238 -5.3575 2.00000 239 -5.3272 2.00000 240 -5.3091 2.00000 241 -5.2867 2.00000 242 -5.2574 2.00000 243 -5.2433 2.00000 244 -5.2098 2.00000 245 -5.1945 2.00000 246 -5.1816 2.00000 247 -5.1208 2.00000 248 -5.1023 2.00000 249 -5.0933 2.00000 250 -5.0790 2.00000 251 -5.0571 2.00000 252 -5.0124 2.00000 253 -4.9814 2.00000 254 -4.9661 2.00000 255 -4.9406 2.00000 256 -4.9224 2.00000 257 -4.8544 2.00000 258 -4.8435 2.00000 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3785.99693 160.16333 -2980.74083 -192.25265 2258.47923 1123.16903 Hartree 6032.17389 9698.43692 6521.64432 -314.87569 1153.09186 213.15160 E(xc) -2772.44655 -2774.08967 -2772.05075 0.98615 5.78631 4.88248 Local -10878.48592-18578.29094-12230.03788 533.76291 -3340.64036 -1256.93724 n-local -1259.79606 -1258.56514 -1257.79059 -8.20435 0.07658 -5.14280 augment 137.08648 139.38072 140.82481 -0.35658 2.28777 0.24994 Kinetic 11611.04405 11699.73544 11662.75568 -16.72114 -80.57903 -75.18998 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6066632 -17.4149624 -19.5808570 2.3386513 -1.4976482 4.1830199 in kB -13.4393390 -11.3577623 -12.7703245 1.5252313 -0.9767424 2.7280993 external PRESSURE = -12.5224753 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.498E+02 -.121E+02 -.773E+02 0.533E+02 0.132E+02 0.796E+02 -.353E+01 -.114E+01 -.227E+01 0.258E-02 -.534E-02 0.367E-02 -.563E+02 0.716E+02 -.959E+02 0.568E+02 -.722E+02 0.965E+02 -.511E+00 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1817814E-04 (-0.1776456E-02) number of electron 692.0000090 magnetization augmentation part 29.5049453 magnetization free energy = -0.142863304603E+04 energy without entropy= -0.142868257830E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2815863E-04 (-0.3839264E-04) number of electron 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-0.015912 -0.010820 0.016781 0.60995 1.17793 7.63413 -0.006968 -0.002522 0.001990 13.31278 0.97286 8.78403 -0.000001 -0.003117 0.000368 12.15168 0.20516 8.76365 0.003000 0.001067 -0.004400 11.78794 12.95848 7.67587 -0.009156 -0.007084 -0.006151 11.46106 0.30775 10.06170 -0.017760 -0.008185 -0.000926 0.04677 1.49874 10.19658 -0.019588 0.021567 -0.001158 11.92373 1.48277 12.21570 -0.010108 -0.003665 0.007851 10.57342 1.49533 12.61393 -0.005996 -0.001120 -0.005563 10.20700 1.94221 0.41188 0.009190 0.003520 0.000814 11.17760 2.40992 1.29951 -0.008857 0.000245 0.008814 12.52340 2.37535 0.92624 -0.002761 -0.001378 -0.006247 12.89719 1.90395 13.14115 0.001139 -0.002602 -0.009931 9.78122 3.40658 3.06064 0.003354 -0.000978 -0.012392 8.83327 4.05495 2.26131 -0.004786 0.001316 0.005099 7.76985 4.74082 2.85613 -0.008895 -0.001350 -0.005856 7.64092 4.78296 4.24305 0.006392 0.001980 0.003443 8.58491 4.11723 5.03864 -0.010467 -0.000621 0.003889 9.64270 3.42891 4.45685 -0.005013 0.001774 0.003568 5.40715 5.41183 5.41423 -0.019773 -0.022792 -0.012352 5.13285 6.55497 6.36107 -0.004559 -0.012508 -0.011480 6.24243 7.40877 6.34754 -0.006960 -0.002697 -0.003740 7.18555 6.91718 5.31986 0.016717 0.002384 -0.011730 6.38777 8.49313 7.20942 0.001872 0.018958 0.010020 5.31760 8.70645 8.06691 0.009689 0.003152 0.001212 4.16384 7.92136 8.03069 -0.016310 0.010436 0.016939 4.03951 6.81278 7.18979 0.003318 -0.011210 -0.010859 3.16166 8.55067 8.93934 0.005006 0.004674 -0.004409 5.12031 9.81015 9.03796 -0.001597 0.005293 0.005331 3.05628 10.84491 10.00668 0.006946 -0.002227 0.005059 1.69219 11.00134 9.73909 -0.031668 0.020120 -0.000847 1.02597 12.17424 10.08744 -0.008902 0.028358 0.006432 1.73065 13.25645 10.62512 -0.006027 -0.017808 -0.004307 3.06012 13.05430 11.01312 0.004679 0.006074 0.000627 3.71471 11.85475 10.72967 -0.002088 0.011664 0.003221 1.49215 3.65217 10.04550 0.032925 0.019043 -0.014743 0.09220 3.07590 10.19724 -0.003156 -0.024251 0.011457 12.56560 3.60837 9.21142 -0.007273 0.015816 -0.016380 12.96204 4.33219 8.13769 0.005688 0.005262 -0.011890 0.90144 4.55318 7.85888 -0.010206 -0.009999 0.009640 1.85796 4.20200 8.74827 -0.002878 -0.005269 0.004790 11.07902 5.91120 7.93185 0.007957 -0.013418 0.001227 10.87126 7.03858 7.01703 -0.001595 0.008507 -0.002389 11.51422 6.75412 5.80363 0.006172 -0.008589 0.003942 12.30010 5.50729 5.98937 0.006918 -0.015398 -0.002659 11.38766 7.58129 4.68957 0.008532 -0.009709 -0.000631 10.63099 8.72883 4.90608 -0.001454 0.007575 -0.013334 10.10854 9.05969 6.15805 0.007736 -0.012853 0.022062 10.18731 8.22119 7.25822 -0.014652 0.005962 0.022450 9.33324 10.30935 6.03634 0.003471 0.005785 -0.029371 10.10008 9.71607 3.92869 -0.004878 0.005850 -0.006303 8.61715 11.74676 4.15282 0.008295 0.005430 0.025560 7.82336 11.63837 3.00742 -0.018330 0.006758 -0.022475 7.03347 12.71263 2.59522 -0.010593 -0.007086 -0.018691 7.03864 0.36258 3.34029 0.001996 -0.006124 -0.003357 7.87892 0.48487 4.45237 0.017867 0.012652 0.025758 8.66717 12.95871 4.85399 0.004736 0.001308 0.006176 5.58870 1.72650 1.94649 0.004762 0.007055 -0.007534 4.40462 2.46196 2.05622 0.012676 -0.007681 -0.010293 3.76115 2.87866 0.89358 0.000110 -0.000704 0.001778 4.27887 2.55705 13.10606 0.009874 0.000607 -0.001306 5.46055 1.82086 13.02073 -0.012900 0.002625 -0.000015 6.13467 1.41189 0.69965 -0.014032 0.003503 0.029242 12.06545 6.91424 10.95699 0.001532 0.003304 -0.004434 3.39283 8.54037 1.84375 0.001051 -0.002656 0.004174 6.18560 2.16152 8.84379 -0.004944 0.002538 0.001089 8.41024 7.47466 12.34206 0.004739 -0.005438 0.007915 13.38860 13.07982 4.39306 -0.001944 -0.003375 -0.012143 12.28326 1.06030 10.90082 0.002614 0.005239 -0.002507 6.71875 5.66307 4.90404 0.001395 -0.008609 -0.007132 3.76189 9.72118 9.47165 -0.006473 -0.016132 -0.004498 12.04665 5.07544 7.33733 -0.004258 -0.012594 0.009134 9.30912 10.62628 4.67369 0.010624 -0.015075 -0.013244 3.78909 11.17028 6.71642 0.005451 0.008253 0.013162 12.19060 4.89480 12.10837 0.001628 -0.012594 0.013070 12.52946 9.01704 10.07740 0.005838 -0.007782 0.012549 3.09980 6.29191 2.45475 -0.004122 -0.010748 0.009737 3.31907 10.53589 0.60447 -0.000938 0.001802 0.001014 12.25055 11.52276 12.64342 -0.002719 -0.003025 -0.003156 7.76654 1.06738 10.19685 -0.002550 -0.003086 0.004084 4.79851 3.83578 7.97760 0.005252 0.003926 -0.000698 9.76096 5.77883 13.27597 0.004910 -0.002642 -0.002356 6.49291 8.44712 11.37521 0.007383 0.011240 -0.014259 10.92754 2.78810 2.61173 -0.007842 0.002847 -0.010440 11.94979 11.34791 5.05058 -0.004146 0.003632 -0.003277 1.50460 1.26877 4.57387 0.010571 0.005376 -0.006020 10.35703 13.37339 10.31843 -0.001372 -0.001119 -0.004653 2.25806 3.71751 11.01381 -0.002057 -0.008649 -0.017297 1.23445 1.01156 10.82799 0.016339 -0.013299 0.009410 4.70555 4.46463 5.12460 0.021103 0.028541 0.010740 8.18002 7.47601 4.87728 -0.013952 -0.011069 0.009454 2.02362 8.15103 9.15589 -0.009559 -0.009911 -0.004014 5.93466 10.64842 9.37818 -0.015311 -0.001315 -0.009687 6.21218 1.43584 3.14759 0.008701 0.007549 0.003042 10.52498 5.70381 9.01011 -0.000037 -0.007533 0.010502 13.04591 4.94201 5.20922 -0.001405 -0.000899 0.002801 8.77889 10.92694 6.94181 -0.014050 0.008627 0.019882 10.24454 9.73831 2.72108 -0.004356 -0.000999 0.021167 1.34816 9.94967 11.91863 0.000507 0.007586 -0.005921 1.05091 5.30524 0.47398 -0.000008 -0.001420 0.004208 5.22705 10.40945 2.41142 0.011584 0.008730 -0.011735 5.39075 11.68104 4.53801 0.014109 0.014571 -0.000674 2.22353 9.27629 6.19962 -0.011027 0.003837 0.015234 2.07618 7.99277 4.07728 -0.015378 -0.003125 -0.002371 6.50615 11.64469 6.71224 -0.013493 0.010062 0.002933 7.52003 0.09756 7.72365 0.010871 -0.000821 0.004957 3.60602 1.73188 8.49823 0.004349 0.006341 0.008605 2.58479 13.22427 7.49592 0.004490 0.002485 -0.005872 5.37620 6.21422 9.67709 0.005896 -0.000225 -0.007172 8.93585 3.32577 11.86526 -0.000931 0.002893 0.000866 10.29169 7.73213 0.76901 -0.005421 -0.006069 0.003102 12.02424 9.47797 0.84998 0.007130 -0.001877 0.008269 10.14008 11.52884 11.04008 0.013411 0.000987 -0.005022 8.41119 9.77247 10.92595 -0.000131 0.009870 -0.021149 1.24539 11.89648 0.10442 -0.007132 -0.002289 -0.000992 1.80983 12.59752 2.41929 -0.003643 -0.005811 -0.001717 11.07744 13.13563 3.24677 0.000014 -0.001067 -0.001119 10.51417 12.33866 0.97744 -0.003789 -0.001498 -0.002253 1.47287 1.84137 7.60183 0.004862 0.002662 0.000019 10.92808 12.28714 7.71013 -0.004094 -0.002214 -0.004522 9.80594 1.12109 11.93872 0.005494 -0.000507 -0.005826 9.15910 1.90191 0.70773 -0.004568 0.002788 -0.005239 13.28226 2.69349 1.64281 -0.000728 0.003061 0.002962 0.48466 1.86522 12.88675 0.006823 -0.000499 0.001870 8.96034 4.09081 1.18263 -0.000286 0.004244 -0.002985 7.05449 5.27810 2.23174 -0.004874 0.001312 0.000307 8.49682 4.16309 6.12655 -0.000054 -0.000315 0.001226 10.39052 2.92185 5.06870 0.000466 0.003506 -0.004178 7.26154 9.14453 7.21575 -0.003836 -0.001910 -0.001918 3.14463 6.19468 7.17599 -0.008463 -0.004923 -0.001970 1.11253 10.20046 9.28780 -0.001144 -0.009689 -0.012013 13.42705 12.19887 9.92619 0.009199 -0.002387 0.000027 3.59414 0.31513 11.52895 -0.012241 0.002464 -0.006110 4.75387 11.73317 11.02241 0.006921 0.006187 0.000977 13.23108 3.37535 11.20701 0.002918 0.008907 0.002739 11.50859 3.44363 9.41783 0.005733 0.000880 -0.000008 1.17425 5.03438 6.91957 0.001491 0.004433 -0.008902 2.91083 4.41642 8.56878 -0.001660 -0.008119 -0.005579 11.81879 7.33135 3.71933 -0.002476 0.002772 0.006954 9.73509 8.46493 8.22051 0.010220 -0.003244 -0.011609 7.79768 10.70129 2.45232 0.000624 -0.011980 0.000922 6.37929 12.59859 1.73190 0.002730 0.000569 0.003146 7.87150 1.42179 5.00643 -0.005511 -0.003889 -0.008846 9.29742 13.05098 5.73611 0.001021 0.005563 0.007268 4.02030 2.71239 3.04556 0.005012 0.002378 0.020568 2.84678 3.46848 0.97419 -0.004867 0.000527 0.010008 5.87678 1.54723 12.05144 -0.001449 -0.011635 -0.012902 7.06957 0.86006 0.61821 0.014583 -0.014148 -0.003596 11.28312 6.66056 10.34498 0.001094 -0.007449 0.003143 3.75829 2.88492 12.20795 -0.000652 -0.002260 0.010884 ----------------------------------------------------------------------------------- total drift: -0.032860 -0.017893 0.033639 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6330709096 eV energy without entropy= -1428.6825718491 energy(sigma->0) = -1428.64957122 d Force = 0.2260944E-04[-0.198E-04, 0.650E-04] d Energy = 0.7085851E-05 0.155E-04 d Force = 0.9687110E+00[ 0.969E+00, 0.969E+00] d Ewald = 0.9687113E+00-0.289E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3496724E-03 (-0.7929043E-02) number of electron 692.0000089 magnetization augmentation part 29.5051951 magnetization free energy = -0.142863342386E+04 energy without entropy= -0.142868283405E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1501344E-03 (-0.1896468E-03) number of electron 692.0000089 magnetization augmentation part 29.5053601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9261 0.9261 free energy = -0.142863357399E+04 energy without entropy= -0.142868292502E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1264796E-04 (-0.5365273E-05) number of electron 692.0000089 magnetization augmentation part 29.5053010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4206 1.0060 1.8352 free energy = -0.142863356134E+04 energy without entropy= -0.142868290988E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 4) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.2100242E-05 (-0.2182800E-05) number of electron 692.0000089 magnetization augmentation part 29.5053010 magnetization free energy = -0.142863355924E+04 energy without entropy= -0.142868285836E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1544 2 -55.2419 3 -55.2592 4 -57.1724 5 -55.1034 6 -55.3080 7 -55.3252 8 -55.2080 9 -57.2486 10 -57.2683 11 -55.3579 12 -54.4399 13 -54.3217 14 -55.8738 15 -54.3765 16 -54.4926 17 -55.6902 18 -54.2660 19 -54.3660 20 -55.4147 21 -54.4187 22 -54.2565 23 -57.4380 24 -55.5453 25 -55.5418 26 -57.4771 27 -55.4440 28 -55.5503 29 -55.5162 30 -55.3648 31 -57.4128 32 -57.4633 33 -55.3360 34 -54.1381 35 -54.0883 36 -55.4481 37 -53.8993 38 -54.1568 39 -55.5914 40 -54.1574 41 -54.3230 42 -55.2712 43 -54.2831 44 -54.1431 45 -57.3192 46 -55.3463 47 -55.4271 48 -57.3125 49 -55.2950 50 -55.4948 51 -55.2682 52 -55.2143 53 -56.9558 54 -57.5090 55 -55.3912 56 -54.2225 57 -54.3095 58 -55.7187 59 -54.1967 60 -54.2926 61 -55.9962 62 -54.4018 63 -54.5754 64 -55.4208 65 -54.6800 66 -54.5237 67 -57.2339 68 -55.4091 69 -55.4062 70 -57.2934 71 -55.2466 72 -55.3509 73 -55.3989 74 -55.3288 75 -57.3364 76 -57.1891 77 -55.3257 78 -54.1869 79 -54.2415 80 -55.7690 81 -54.1536 82 -54.2012 83 -56.4620 84 -55.0502 85 -55.0485 86 -56.0609 87 -55.1925 88 -54.6321 89 -57.8806 90 -55.6122 91 -55.6194 92 -57.7318 93 -55.4266 94 -55.4542 95 -55.4358 96 -55.4131 97 -57.3620 98 -57.3074 99 -55.4632 100 -54.5581 101 -54.4456 102 -55.8805 103 -54.3315 104 -54.5350 105 -55.4796 106 -53.8074 107 -53.8666 108 -53.6682 109 -53.9944 110 -54.0624 111 -70.2724 112 -70.6256 113 -70.9186 114 -70.8833 115 -70.6985 116 -70.5749 117 -70.6056 118 -70.7072 119 -71.1993 120 -70.8087 121 -77.2628 122 -75.8460 123 -75.8189 124 -75.9485 125 -76.0046 126 -76.8734 127 -76.1088 128 -76.1988 129 -76.1528 130 -76.1658 131 -77.3115 132 -76.0962 133 -75.9477 134 -75.5365 135 -75.7645 136 -77.1977 137 -75.8645 138 -76.0271 139 -76.0204 140 -75.8949 141 -77.1456 142 -76.6971 143 -76.4535 144 -76.0737 145 -75.9978 146 -37.9660 147 -38.1161 148 -37.6264 149 -37.6347 150 -37.7557 151 -37.7698 152 -37.4796 153 -37.5161 154 -37.7545 155 -37.6551 156 -38.4153 157 -38.2245 158 -37.2975 159 -37.4223 160 -36.9679 161 -37.2937 162 -37.3440 163 -37.4332 164 -37.5894 165 -37.4534 166 -38.2990 167 -38.1289 168 -37.2561 169 -37.7293 170 -37.4223 171 -37.4490 172 -37.6338 173 -37.7328 174 -38.0388 175 -37.8735 176 -38.1848 177 -38.2759 178 -37.2803 179 -37.6860 180 -37.3822 181 -37.2141 182 -37.8844 183 -38.1211 184 -38.1921 185 -37.7487 186 -38.3362 187 -38.3688 188 -37.7173 189 -37.7591 190 -37.6128 191 -37.8249 192 -36.9021 193 -37.0569 194 -37.3521 195 -37.5911 196 -39.8496 197 -36.8246 E-fermi : -0.4081 XC(G=0): -7.3478 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9892 2.00000 2 -22.6608 2.00000 3 -22.6488 2.00000 4 -22.6292 2.00000 5 -22.6179 2.00000 6 -22.5804 2.00000 7 -22.5623 2.00000 8 -22.5377 2.00000 9 -22.4697 2.00000 10 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-0.001535 -0.006393 -0.005903 3.76157 9.72118 9.47152 -0.003869 -0.012377 -0.001821 12.04646 5.07519 7.33733 -0.002100 -0.010430 0.002097 9.30906 10.62613 4.67377 0.003709 -0.007241 -0.011288 3.78942 11.17070 6.71669 0.000132 -0.006309 -0.000709 12.19089 4.89429 12.10869 0.007469 0.008662 0.007317 12.52966 9.01678 10.07774 0.002892 0.000926 0.003946 3.09953 6.29194 2.45520 -0.007054 0.000906 -0.001259 3.31911 10.53614 0.60453 -0.002034 -0.002002 0.000172 12.25057 11.52275 12.64338 -0.004515 -0.005069 -0.003659 7.76644 1.06696 10.19703 -0.006661 0.002461 0.000825 4.79876 3.83583 7.97773 0.005048 0.001415 -0.001719 9.76103 5.77849 13.27556 0.009882 0.000314 0.003422 6.49360 8.44770 11.37428 0.013177 0.001857 -0.007993 10.92724 2.78825 2.61142 -0.004686 0.002120 -0.005534 11.94961 11.34791 5.05042 -0.006149 0.000018 -0.002912 1.50481 1.26861 4.57383 -0.003822 -0.006917 0.003474 10.35707 13.37310 10.31815 -0.012191 -0.004342 -0.000469 2.25855 3.71690 11.01316 0.005162 -0.006198 -0.006688 1.23431 1.01159 10.82792 0.017005 -0.015825 0.009058 4.70553 4.46477 5.12467 -0.002419 -0.003358 0.000256 8.17980 7.47587 4.87769 0.005668 -0.000333 -0.000382 2.02344 8.15068 9.15547 -0.000893 -0.003099 -0.003214 5.93421 10.64883 9.37792 -0.009748 0.004339 -0.005233 6.21271 1.43586 3.14754 0.008748 0.006444 0.002728 10.52525 5.70368 9.01034 0.002455 -0.005697 0.003793 13.04592 4.94188 5.20938 0.004345 -0.005772 -0.004330 8.77842 10.92724 6.94205 0.001477 -0.007564 -0.007032 10.24458 9.73826 2.72142 -0.003799 0.001877 0.000460 1.34839 9.94944 11.91874 -0.000166 0.012363 -0.008578 1.05101 5.30553 0.47417 -0.000273 -0.011912 0.009618 5.22719 10.40952 2.41130 0.007710 0.008080 -0.005758 5.39112 11.68130 4.53796 0.001578 0.001368 -0.000208 2.22374 9.27719 6.20006 0.000452 0.007618 0.001630 2.07610 7.99337 4.07763 -0.013156 -0.000193 -0.001321 6.50598 11.64505 6.71237 -0.002899 0.000055 -0.001193 7.52018 0.09801 7.72441 0.011916 -0.002372 0.003916 3.60652 1.73210 8.49865 -0.000844 0.009047 0.009837 2.58503 13.22438 7.49560 -0.004260 0.002585 -0.005121 5.37674 6.21429 9.67680 0.003212 0.000281 -0.009148 8.93561 3.32560 11.86516 0.003541 0.001650 0.004340 10.29140 7.73206 0.76858 -0.004568 -0.006458 0.005320 12.02407 9.47804 0.85001 0.005340 -0.001675 0.006554 10.14060 11.52869 11.03991 0.012156 0.000951 -0.006248 8.41166 9.77229 10.92522 0.001315 0.009060 -0.018381 1.24519 11.89607 0.10432 -0.006499 -0.001577 0.000165 1.80969 12.59728 2.41920 0.001876 -0.005516 0.001034 11.07750 13.13567 3.24666 -0.005173 0.000326 0.002997 10.51403 12.33855 0.97736 -0.000058 -0.001169 -0.001107 1.47271 1.84121 7.60182 0.006395 0.003633 -0.000437 10.92802 12.28709 7.70978 -0.004931 -0.002668 -0.003152 9.80603 1.12114 11.93847 0.002207 -0.001912 -0.007722 9.15899 1.90205 0.70749 -0.001702 0.003069 -0.005854 13.28203 2.69353 1.64286 -0.001744 0.002420 0.001031 0.48469 1.86522 12.88682 0.007076 -0.001063 0.000870 8.96010 4.09102 1.18256 -0.000950 0.004250 -0.001569 7.05429 5.27831 2.23204 -0.007770 0.002931 -0.003031 8.49672 4.16318 6.12658 -0.000584 -0.000211 0.002569 10.39045 2.92203 5.06841 0.000244 0.003480 -0.002970 7.26113 9.14464 7.21587 0.003557 0.001565 -0.003603 3.14459 6.19466 7.17591 -0.008540 -0.004363 -0.001591 1.11239 10.20046 9.28745 -0.001869 -0.007019 -0.010727 13.42700 12.19922 9.92603 0.004613 -0.001890 -0.000412 3.59369 0.31529 11.52853 -0.008476 0.005984 -0.002867 4.75372 11.73298 11.02193 0.006600 0.008038 0.002330 13.23124 3.37571 11.20689 0.002057 0.008413 0.004263 11.50870 3.44375 9.41758 0.000833 0.000459 0.000227 1.17415 5.03443 6.91925 -0.000590 0.000228 -0.000540 2.91093 4.41589 8.56823 -0.006417 -0.007933 -0.005314 11.81860 7.33140 3.71963 -0.000838 0.001567 0.004355 9.73511 8.46504 8.22041 0.005935 -0.002319 -0.000425 7.79789 10.70108 2.45283 -0.001216 -0.013054 -0.002203 6.37948 12.59868 1.73214 -0.006008 -0.001773 -0.009578 7.87161 1.42153 5.00624 -0.004040 0.006695 -0.001190 9.29752 13.05059 5.73628 0.001170 0.005711 0.007985 4.02094 2.71225 3.04620 0.009797 -0.000859 0.008070 2.84701 3.46848 0.97488 -0.000928 -0.002138 0.009154 5.87649 1.54680 12.05149 -0.001753 -0.011310 -0.009172 7.06962 0.85955 0.61806 0.005431 -0.008446 -0.000864 11.28341 6.66005 10.34531 0.002308 -0.006125 0.003495 3.75814 2.88483 12.20837 0.002025 -0.003861 0.013359 ----------------------------------------------------------------------------------- total drift: -0.031074 -0.012502 0.027539 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6335592445 eV energy without entropy= -1428.6828583610 energy(sigma->0) = -1428.64999228 d Force = 0.4801616E-03[ 0.253E-03, 0.708E-03] d Energy = 0.4883349E-03-0.817E-05 d Force =-0.1340098E+01[-0.134E+01,-0.134E+01] d Ewald =-0.1340098E+01 0.667E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000488 1 .order -0.000480 -0.000708 -0.000253 (g-gl).g = 0.205E-02 g.g = 0.254E-02 gl.gl = 0.291E-02 g(Force) = 0.254E-02 g(Stress)= 0.000E+00 ortho = 0.182E-03 gamma = 0.70476 trial = 0.26540 opt step = 0.41292 (harmonic = 0.41292) maximal distance =0.00140426 next E = -1428.633621 (d E = -0.00055) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4211316E-04 (-0.2443638E-02) number of electron 692.0000088 magnetization augmentation part 29.5054867 magnetization free energy = -0.142863360346E+04 energy without entropy= -0.142868287062E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.4527198E-04 (-0.5772049E-04) number of electron 692.0000088 magnetization augmentation part 29.5055678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9638 0.9638 free energy = -0.142863364873E+04 energy without entropy= -0.142868286317E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 3) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3751848E-05 (-0.1468206E-05) number of electron 692.0000088 magnetization augmentation part 29.5055678 magnetization free energy = -0.142863364498E+04 energy without entropy= -0.142868285929E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1544 2 -55.2426 3 -55.2594 4 -57.1724 5 -55.1037 6 -55.3086 7 -55.3257 8 -55.2085 9 -57.2485 10 -57.2688 11 -55.3599 12 -54.4414 13 -54.3234 14 -55.8746 15 -54.3780 16 -54.4937 17 -55.6904 18 -54.2657 19 -54.3661 20 -55.4145 21 -54.4187 22 -54.2563 23 -57.4383 24 -55.5448 25 -55.5412 26 -57.4772 27 -55.4434 28 -55.5496 29 -55.5156 30 -55.3644 31 -57.4131 32 -57.4631 33 -55.3358 34 -54.1380 35 -54.0880 36 -55.4474 37 -53.8991 38 -54.1569 39 -55.5906 40 -54.1571 41 -54.3227 42 -55.2707 43 -54.2830 44 -54.1429 45 -57.3192 46 -55.3463 47 -55.4271 48 -57.3117 49 -55.2948 50 -55.4946 51 -55.2682 52 -55.2142 53 -56.9559 54 -57.5084 55 -55.3910 56 -54.2224 57 -54.3094 58 -55.7186 59 -54.1965 60 -54.2923 61 -55.9961 62 -54.4018 63 -54.5753 64 -55.4204 65 -54.6797 66 -54.5233 67 -57.2351 68 -55.4090 69 -55.4061 70 -57.2934 71 -55.2463 72 -55.3507 73 -55.3986 74 -55.3287 75 -57.3365 76 -57.1894 77 -55.3258 78 -54.1873 79 -54.2417 80 -55.7690 81 -54.1535 82 -54.2011 83 -56.4613 84 -55.0489 85 -55.0486 86 -56.0612 87 -55.1927 88 -54.6320 89 -57.8804 90 -55.6120 91 -55.6189 92 -57.7323 93 -55.4260 94 -55.4534 95 -55.4355 96 -55.4129 97 -57.3615 98 -57.3081 99 -55.4630 100 -54.5581 101 -54.4456 102 -55.8806 103 -54.3312 104 -54.5350 105 -55.4795 106 -53.8073 107 -53.8662 108 -53.6679 109 -53.9941 110 -54.0625 111 -70.2719 112 -70.6243 113 -70.9206 114 -70.8844 115 -70.6978 116 -70.5739 117 -70.6045 118 -70.7082 119 -71.2002 120 -70.8111 121 -77.2623 122 -75.8461 123 -75.8186 124 -75.9480 125 -76.0054 126 -76.8719 127 -76.1093 128 -76.1982 129 -76.1533 130 -76.1656 131 -77.3109 132 -76.0969 133 -75.9466 134 -75.5376 135 -75.7640 136 -77.1970 137 -75.8667 138 -76.0272 139 -76.0203 140 -75.8956 141 -77.1451 142 -76.6967 143 -76.4545 144 -76.0730 145 -75.9982 146 -37.9669 147 -38.1183 148 -37.6267 149 -37.6327 150 -37.7531 151 -37.7699 152 -37.4816 153 -37.5164 154 -37.7554 155 -37.6562 156 -38.4151 157 -38.2251 158 -37.2976 159 -37.4216 160 -36.9680 161 -37.2933 162 -37.3437 163 -37.4340 164 -37.5905 165 -37.4525 166 -38.2989 167 -38.1291 168 -37.2570 169 -37.7285 170 -37.4215 171 -37.4491 172 -37.6333 173 -37.7335 174 -38.0389 175 -37.8729 176 -38.1857 177 -38.2756 178 -37.2803 179 -37.6871 180 -37.3830 181 -37.2138 182 -37.8840 183 -38.1215 184 -38.1906 185 -37.7478 186 -38.3358 187 -38.3707 188 -37.7176 189 -37.7616 190 -37.6146 191 -37.8248 192 -36.8999 193 -37.0558 194 -37.3513 195 -37.5893 196 -39.8487 197 -36.8232 E-fermi : -0.4079 XC(G=0): -7.3478 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9894 2.00000 2 -22.6605 2.00000 3 -22.6486 2.00000 4 -22.6295 2.00000 5 -22.6183 2.00000 6 -22.5806 2.00000 7 -22.5620 2.00000 8 -22.5377 2.00000 9 -22.4705 2.00000 10 -22.4452 2.00000 11 -22.4049 2.00000 12 -22.3972 2.00000 13 -22.3560 2.00000 14 -22.2863 2.00000 15 -22.2242 2.00000 16 -22.1085 2.00000 17 -22.0930 2.00000 18 -21.9840 2.00000 19 -21.9318 2.00000 20 -21.8947 2.00000 21 -21.8883 2.00000 22 -21.8738 2.00000 23 -21.8003 2.00000 24 -21.7405 2.00000 25 -21.4995 2.00000 26 -20.2734 2.00000 27 -19.9544 2.00000 28 -19.8913 2.00000 29 -19.8775 2.00000 30 -19.7732 2.00000 31 -19.7334 2.00000 32 -19.7295 2.00000 33 -19.6960 2.00000 34 -19.6539 2.00000 35 -19.3826 2.00000 36 -18.1641 2.00000 37 -18.1069 2.00000 38 -17.9774 2.00000 39 -17.9358 2.00000 40 -17.7529 2.00000 41 -17.2830 2.00000 42 -17.1340 2.00000 43 -17.1173 2.00000 44 -16.9794 2.00000 45 -16.9083 2.00000 46 -16.8500 2.00000 47 -16.7682 2.00000 48 -16.6919 2.00000 49 -16.5949 2.00000 50 -16.4125 2.00000 51 -16.0240 2.00000 52 -15.9583 2.00000 53 -15.8635 2.00000 54 -15.7576 2.00000 55 -15.6239 2.00000 56 -15.3636 2.00000 57 -15.2730 2.00000 58 -15.2563 2.00000 59 -15.0727 2.00000 60 -15.0098 2.00000 61 -14.9901 2.00000 62 -14.7845 2.00000 63 -14.7554 2.00000 64 -14.7262 2.00000 65 -14.4259 2.00000 66 -14.3391 2.00000 67 -14.2912 2.00000 68 -14.2186 2.00000 69 -14.1999 2.00000 70 -14.1777 2.00000 71 -14.0861 2.00000 72 -14.0339 2.00000 73 -13.9925 2.00000 74 -13.9713 2.00000 75 -13.9290 2.00000 76 -13.8713 2.00000 77 -13.7181 2.00000 78 -13.6530 2.00000 79 -13.4964 2.00000 80 -13.3927 2.00000 81 -13.0462 2.00000 82 -12.9249 2.00000 83 -12.8840 2.00000 84 -12.7904 2.00000 85 -12.6664 2.00000 86 -12.5689 2.00000 87 -12.5521 2.00000 88 -12.5120 2.00000 89 -12.4528 2.00000 90 -12.2916 2.00000 91 -12.1740 2.00000 92 -12.0030 2.00000 93 -11.9711 2.00000 94 -11.7449 2.00000 95 -11.7030 2.00000 96 -11.6235 2.00000 97 -11.4650 2.00000 98 -11.4529 2.00000 99 -11.3265 2.00000 100 -11.2097 2.00000 101 -11.1686 2.00000 102 -11.0746 2.00000 103 -11.0445 2.00000 104 -10.9947 2.00000 105 -10.9752 2.00000 106 -10.8993 2.00000 107 -10.8375 2.00000 108 -10.6928 2.00000 109 -10.6513 2.00000 110 -10.5744 2.00000 111 -10.5511 2.00000 112 -10.5335 2.00000 113 -10.4243 2.00000 114 -10.3813 2.00000 115 -10.3384 2.00000 116 -10.2708 2.00000 117 -10.2697 2.00000 118 -10.2051 2.00000 119 -10.1886 2.00000 120 -10.1064 2.00000 121 -10.0593 2.00000 122 -10.0096 2.00000 123 -9.9239 2.00000 124 -9.8043 2.00000 125 -9.7151 2.00000 126 -9.5758 2.00000 127 -9.4768 2.00000 128 -9.4218 2.00000 129 -9.3335 2.00000 130 -9.2220 2.00000 131 -9.1761 2.00000 132 -9.1181 2.00000 133 -9.0989 2.00000 134 -9.0459 2.00000 135 -8.9536 2.00000 136 -8.8639 2.00000 137 -8.8197 2.00000 138 -8.8037 2.00000 139 -8.7907 2.00000 140 -8.7109 2.00000 141 -8.6974 2.00000 142 -8.4690 2.00000 143 -8.4048 2.00000 144 -8.3509 2.00000 145 -8.2868 2.00000 146 -8.1416 2.00000 147 -8.1068 2.00000 148 -8.0831 2.00000 149 -8.0106 2.00000 150 -7.9042 2.00000 151 -7.8627 2.00000 152 -7.8442 2.00000 153 -7.7978 2.00000 154 -7.7838 2.00000 155 -7.7098 2.00000 156 -7.6697 2.00000 157 -7.6258 2.00000 158 -7.5755 2.00000 159 -7.5290 2.00000 160 -7.4243 2.00000 161 -7.3920 2.00000 162 -7.3449 2.00000 163 -7.2973 2.00000 164 -7.2155 2.00000 165 -7.1968 2.00000 166 -7.1611 2.00000 167 -7.1421 2.00000 168 -7.1232 2.00000 169 -7.1169 2.00000 170 -7.0997 2.00000 171 -7.0577 2.00000 172 -7.0352 2.00000 173 -7.0235 2.00000 174 -7.0039 2.00000 175 -6.9642 2.00000 176 -6.9373 2.00000 177 -6.9131 2.00000 178 -6.8896 2.00000 179 -6.8560 2.00000 180 -6.8226 2.00000 181 -6.8135 2.00000 182 -6.7971 2.00000 183 -6.7493 2.00000 184 -6.7416 2.00000 185 -6.6910 2.00000 186 -6.6877 2.00000 187 -6.6621 2.00000 188 -6.6382 2.00000 189 -6.5901 2.00000 190 -6.5724 2.00000 191 -6.5252 2.00000 192 -6.4800 2.00000 193 -6.4606 2.00000 194 -6.4412 2.00000 195 -6.3998 2.00000 196 -6.3835 2.00000 197 -6.3783 2.00000 198 -6.3565 2.00000 199 -6.3375 2.00000 200 -6.2969 2.00000 201 -6.2705 2.00000 202 -6.2282 2.00000 203 -6.1976 2.00000 204 -6.1825 2.00000 205 -6.1472 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3785.40461 160.87364 -2980.92656 -191.66871 2258.25725 1123.79153 Hartree 6033.07920 9698.95380 6521.36347 -314.66392 1152.95752 213.50411 E(xc) -2772.45745 -2774.09670 -2772.05983 0.98739 5.78588 4.88288 Local -10880.03222-18579.46365-12229.53966 533.03636 -3340.28415 -1257.88503 n-local -1259.82431 -1258.57837 -1257.79498 -8.21829 0.07803 -5.15297 augment 137.08750 139.38053 140.82319 -0.35665 2.28822 0.25064 Kinetic 11611.22865 11699.72026 11662.80648 -16.70352 -80.59402 -75.18753 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5088618 -17.3961146 -19.5135028 2.4126642 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=-0.7455212E+00-0.330E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2994602E-03 (-0.6137577E-02) number of electron 692.0000088 magnetization augmentation part 29.5053977 magnetization free energy = -0.142863394819E+04 energy without entropy= -0.142868318363E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1069680E-03 (-0.1361690E-03) 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2258.15003 1124.02290 Hartree 6033.46214 9699.36432 6520.94065 -314.24852 1152.85165 213.81048 E(xc) -2772.45667 -2774.09261 -2772.05666 0.98800 5.78595 4.88289 Local -10880.63985-18580.42924-12228.73228 532.14067 -3340.06196 -1258.46572 n-local -1259.81311 -1258.57866 -1257.79060 -8.21308 0.08180 -5.15260 augment 137.08898 139.37965 140.82439 -0.35660 2.28922 0.25088 Kinetic 11611.24274 11699.64859 11662.77208 -16.71932 -80.62560 -75.16317 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5283528 -17.4553355 -19.5269714 2.3917315 -1.5289124 4.1856648 in kB -13.3882662 -11.3840930 -12.7351811 1.5598494 -0.9971324 2.7298242 external PRESSURE = -12.5025134 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice 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3.75800 2.88465 12.20914 0.000153 -0.002209 0.007120 ----------------------------------------------------------------------------------- total drift: -0.027008 -0.008953 0.023676 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6340471203 eV energy without entropy= -1428.6833117299 energy(sigma->0) = -1428.65046866 d Force = 0.4034935E-03[ 0.289E-03, 0.518E-03] d Energy = 0.4021423E-03 0.135E-05 d Force =-0.3698806E+00[-0.370E+00,-0.370E+00] d Ewald =-0.3698798E+00-0.725E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000402 1 .order -0.000403 -0.000518 -0.000289 (g-gl).g = 0.172E-02 g.g = 0.165E-02 gl.gl = 0.254E-02 g(Force) = 0.165E-02 g(Stress)= 0.000E+00 ortho = 0.155E-03 gamma = 0.67592 trial = 0.29490 opt step = 0.66793 (harmonic = 0.66793) maximal distance =0.00185481 next E = -1428.634231 (d E = -0.00059) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1359345E-04 (-0.9784159E-02) number of electron 692.0000087 magnetization augmentation part 29.5052071 magnetization free energy = -0.142863406875E+04 energy without entropy= -0.142868343628E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1647725E-03 (-0.2132194E-03) number of electron 692.0000087 magnetization augmentation part 29.5052855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9530 0.9530 free energy = -0.142863423352E+04 energy without entropy= -0.142868363472E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1226971E-04 (-0.6350215E-05) number of electron 692.0000087 magnetization augmentation part 29.5052009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 0.9829 1.9489 free energy = -0.142863422125E+04 energy without entropy= -0.142868365502E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 4) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.5362090E-06 (-0.2981202E-05) number of electron 692.0000087 magnetization augmentation part 29.5052009 magnetization free energy = -0.142863422072E+04 energy without entropy= -0.142868368822E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1564 2 -55.2426 3 -55.2600 4 -57.1721 5 -55.1050 6 -55.3095 7 -55.3264 8 -55.2089 9 -57.2479 10 -57.2680 11 -55.3575 12 -54.4400 13 -54.3212 14 -55.8735 15 -54.3754 16 -54.4927 17 -55.6902 18 -54.2664 19 -54.3670 20 -55.4143 21 -54.4193 22 -54.2574 23 -57.4381 24 -55.5437 25 -55.5403 26 -57.4764 27 -55.4429 28 -55.5489 29 -55.5156 30 -55.3638 31 -57.4135 32 -57.4646 33 -55.3360 34 -54.1379 35 -54.0880 36 -55.4476 37 -53.8983 38 -54.1573 39 -55.5914 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6.81268 7.18927 -0.012692 0.009698 0.014322 3.16090 8.55066 8.93871 0.007512 -0.002107 -0.004654 5.11924 9.81082 9.03783 0.001053 0.000188 -0.002446 3.05528 10.84510 10.00626 -0.022413 0.008207 0.001787 1.69045 11.00246 9.73837 0.009851 -0.014634 -0.005404 1.02499 12.17564 10.08693 0.002658 -0.015413 -0.004241 1.73008 13.25629 10.62459 0.001752 0.012274 0.006826 3.05951 13.05449 11.01240 0.000177 -0.000618 -0.003994 3.71404 11.85520 10.72912 0.006560 -0.010532 -0.004135 1.49360 3.65188 10.04370 -0.011246 -0.016744 0.017849 0.09212 3.07540 10.19709 0.009053 0.019559 -0.008462 12.56552 3.60925 9.21039 0.007475 -0.015886 0.023319 12.96196 4.33251 8.13678 0.005762 -0.008312 0.004909 0.90090 4.55290 7.85844 0.010838 0.007059 -0.020208 1.85794 4.20129 8.74717 0.004845 0.003623 -0.016999 11.07949 5.91046 7.93238 -0.004789 0.010038 -0.008299 10.87172 7.03872 7.01757 -0.002976 -0.007322 0.015959 11.51474 6.75365 5.80430 -0.003664 0.007340 0.000255 12.30001 5.50634 5.98963 0.006112 -0.006385 -0.008789 11.38779 7.58124 4.69044 -0.005628 0.005934 0.007639 10.63079 8.72918 4.90650 0.008110 -0.013915 0.019687 10.10872 9.05976 6.15922 -0.008472 0.012136 -0.003468 10.18713 8.22126 7.25937 0.014938 -0.009594 -0.027215 9.33223 10.31015 6.03661 0.033545 -0.041724 -0.019919 10.09970 9.71624 3.92949 0.008991 -0.010042 -0.020605 8.61668 11.74645 4.15399 -0.007143 -0.002801 -0.024869 7.82277 11.63826 3.00744 0.014953 -0.008570 0.016600 7.03365 12.71236 2.59478 0.000956 0.000492 0.004554 7.03989 0.36200 3.34038 0.003882 0.009849 0.007552 7.88023 0.48439 4.45303 -0.008160 0.002414 -0.007910 8.66760 12.95801 4.85507 0.003541 0.003267 0.003913 5.59000 1.72638 1.94686 0.007936 -0.001930 0.010552 4.40615 2.46138 2.05720 -0.011210 0.010746 0.009263 3.76196 2.87831 0.89496 0.001304 -0.000457 0.005958 4.27934 2.55663 13.10696 -0.006342 0.006444 0.021481 5.46010 1.81989 13.02138 0.013213 -0.013338 -0.005472 6.13471 1.41077 0.70063 0.006404 -0.003660 -0.023752 12.06635 6.91330 10.95766 -0.002387 -0.018945 0.001942 3.39251 8.54116 1.84506 -0.006181 0.000570 -0.007566 6.18514 2.16108 8.84503 -0.004648 -0.010014 -0.005787 8.41055 7.47476 12.34252 -0.000828 0.008008 0.004617 13.38841 13.07923 4.39236 -0.001049 0.002421 0.002443 12.28272 1.06037 10.90052 -0.007839 -0.002509 -0.005183 6.71813 5.66283 4.90378 -0.002565 0.005153 -0.001453 3.76073 9.72085 9.47120 -0.008662 0.011516 0.009575 12.04598 5.07431 7.33729 -0.001155 -0.002428 -0.012568 9.30892 10.62568 4.67364 -0.014638 0.014127 0.014940 3.79011 11.17122 6.71704 0.008792 0.010618 0.010636 12.19191 4.89373 12.10959 -0.002286 -0.009783 0.007684 12.53016 9.01636 10.07853 0.003495 -0.021787 0.016135 3.09861 6.29224 2.45603 -0.004749 -0.007553 0.007755 3.31910 10.53655 0.60466 -0.002783 -0.003292 -0.002797 12.25041 11.52253 12.64320 0.001537 0.002338 -0.003858 7.76590 1.06615 10.19744 -0.000711 -0.010639 0.002625 4.79951 3.83598 7.97796 0.000555 -0.000892 -0.006136 9.76160 5.77776 13.27480 -0.009339 0.014891 -0.009166 6.49575 8.44896 11.37191 0.008551 0.011087 -0.001874 10.92645 2.78867 2.61061 0.000838 0.003233 0.008769 11.94897 11.34785 5.04995 0.000548 0.008502 0.001525 1.50495 1.26782 4.57398 0.015041 0.010607 -0.009534 10.35659 13.37225 10.31755 0.015037 0.008599 -0.003822 2.26001 3.71529 11.01159 0.004458 -0.000655 -0.012323 1.23454 1.01108 10.82805 -0.013118 0.011756 0.000449 4.70502 4.46445 5.12470 0.022237 0.029272 0.007840 8.17980 7.47571 4.87850 -0.016815 -0.016076 0.006524 2.02315 8.14987 9.15439 -0.020472 -0.003131 0.003434 5.93294 10.65004 9.37722 -0.015565 -0.004030 -0.005836 6.21419 1.43614 3.14754 0.015534 -0.000990 0.012723 10.52601 5.70321 9.01089 -0.002512 -0.007242 0.012533 13.04618 4.94130 5.20950 -0.008746 0.002007 0.008193 8.77761 10.92744 6.94195 -0.014427 0.012739 0.014871 10.24454 9.73826 2.72189 -0.004303 -0.000247 0.013790 1.34889 9.94939 11.91867 -0.001091 0.001245 -0.004566 1.05122 5.30560 0.47502 0.001629 -0.015101 0.012962 5.22766 10.40991 2.41096 0.005643 0.008750 -0.001896 5.39179 11.68171 4.53785 0.005907 0.007077 0.001810 2.22442 9.27954 6.20084 -0.004829 0.004974 0.006104 2.07555 7.99477 4.07839 -0.005366 0.008817 0.000378 6.50571 11.64567 6.71254 0.005683 -0.008333 -0.004539 7.52093 0.09890 7.72624 0.016197 -0.005240 0.001887 3.60752 1.73294 8.49994 -0.004186 0.003178 0.006082 2.58529 13.22472 7.49472 -0.000979 0.003251 -0.004181 5.37801 6.21448 9.67583 -0.002462 0.002935 -0.013088 8.93524 3.32526 11.86516 0.011306 -0.002031 0.010085 10.29060 7.73168 0.76781 -0.002412 0.002814 0.002588 12.02384 9.47814 0.85025 0.000340 -0.000025 0.001133 10.14216 11.52839 11.03930 0.008395 -0.000200 -0.009029 8.41279 9.77214 10.92301 0.006586 0.006953 -0.009290 1.24454 11.89511 0.10412 -0.000063 -0.001635 -0.000654 1.80956 12.59659 2.41905 0.007373 -0.005437 0.005332 11.07738 13.13577 3.24659 -0.004085 -0.001080 0.002623 10.51379 12.33826 0.97718 0.003156 -0.000316 0.000412 1.47259 1.84098 7.60179 -0.005309 -0.004784 -0.001384 10.92772 12.28690 7.70893 -0.006881 -0.004487 -0.001370 9.80623 1.12117 11.93764 0.000099 -0.001513 -0.005202 9.15875 1.90247 0.70675 -0.001881 0.003453 -0.005472 13.28145 2.69366 1.64297 -0.003405 0.000742 -0.004171 0.48500 1.86517 12.88699 -0.003087 -0.002073 0.000022 8.95950 4.09164 1.18238 -0.003050 0.004321 0.001658 7.05355 5.27889 2.23256 -0.008136 0.001595 -0.004227 8.49646 4.16338 6.12674 -0.001265 -0.000807 0.000649 10.39029 2.92255 5.06768 -0.002229 0.004382 -0.002089 7.26044 9.14499 7.21600 0.007051 0.002484 -0.004741 3.14423 6.19448 7.17567 -0.004559 -0.000328 -0.000939 1.11201 10.20030 9.28633 0.000583 0.010177 -0.002131 13.42695 12.19995 9.92562 -0.019734 0.002629 -0.002566 3.59248 0.31591 11.52754 -0.002158 0.009347 0.001209 4.75359 11.73285 11.02093 -0.000706 0.011253 0.002546 13.23163 3.37680 11.20678 0.005758 0.003568 -0.005275 11.50888 3.44403 9.41702 -0.003285 0.001097 -0.001048 1.17388 5.03446 6.91865 -0.001980 -0.005268 0.008240 2.91086 4.41444 8.56681 -0.000064 -0.003713 -0.008003 11.81819 7.33155 3.72038 0.005417 -0.002243 -0.008454 9.73525 8.46523 8.22035 -0.005878 0.001684 0.026641 7.79829 10.70017 2.45386 -0.004306 -0.006405 -0.003591 6.37959 12.59878 1.73216 -0.009846 -0.001223 -0.014849 7.87174 1.42133 5.00593 -0.000891 0.010515 0.003478 9.29780 13.04991 5.73695 0.005631 0.006994 0.014195 4.02277 2.71183 3.04769 0.010501 -0.001587 -0.002492 2.84757 3.46835 0.97673 0.001479 -0.003709 0.005941 5.87574 1.54547 12.05136 -0.007461 -0.007342 0.006838 7.06974 0.85822 0.61774 -0.002406 -0.003252 0.002087 11.28416 6.65874 10.34615 -0.005543 -0.005176 -0.004372 3.75792 2.88448 12.20982 -0.004231 0.001228 -0.003163 ----------------------------------------------------------------------------------- total drift: -0.034619 -0.009635 0.034273 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6342207182 eV energy without entropy= -1428.6836882230 energy(sigma->0) = -1428.65070989 d Force = 0.1612595E-03[-0.433E-04, 0.366E-03] d Energy = 0.1735979E-03-0.123E-04 d Force =-0.4685034E+00[-0.469E+00,-0.468E+00] d Ewald =-0.4685033E+00-0.113E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2133772E-03 (-0.3220943E-02) number of electron 692.0000087 magnetization augmentation part 29.5052305 magnetization free energy = -0.142863443463E+04 energy without entropy= -0.142868394860E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.5664262E-04 (-0.7017426E-04) number of electron 692.0000087 magnetization augmentation part 29.5052292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9498 0.9498 free energy = -0.142863449127E+04 energy without entropy= -0.142868404708E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.4007656E-05 (-0.1454166E-05) number of electron 692.0000087 magnetization augmentation part 29.5052292 magnetization free energy = -0.142863448727E+04 energy without entropy= -0.142868405096E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1567 2 -55.2424 3 -55.2593 4 -57.1717 5 -55.1045 6 -55.3090 7 -55.3257 8 -55.2089 9 -57.2476 10 -57.2681 11 -55.3567 12 -54.4400 13 -54.3209 14 -55.8729 15 -54.3741 16 -54.4918 17 -55.6899 18 -54.2664 19 -54.3676 20 -55.4143 21 -54.4195 22 -54.2576 23 -57.4381 24 -55.5438 25 -55.5401 26 -57.4763 27 -55.4426 28 -55.5487 29 -55.5153 30 -55.3639 31 -57.4139 32 -57.4641 33 -55.3361 34 -54.1378 35 -54.0880 36 -55.4477 37 -53.8985 38 -54.1577 39 -55.5915 40 -54.1574 41 -54.3231 42 -55.2713 43 -54.2836 44 -54.1435 45 -57.3185 46 -55.3465 47 -55.4270 48 -57.3123 49 -55.2952 50 -55.4951 51 -55.2692 52 -55.2149 53 -56.9573 54 -57.5076 55 -55.3911 56 -54.2224 57 -54.3091 58 -55.7197 59 -54.1966 60 -54.2930 61 -55.9974 62 -54.4025 63 -54.5759 64 -55.4217 65 -54.6809 66 -54.5241 67 -57.2347 68 -55.4086 69 -55.4058 70 -57.2932 71 -55.2464 72 -55.3499 73 -55.3974 74 -55.3285 75 -57.3346 76 -57.1881 77 -55.3222 78 -54.1857 79 -54.2375 80 -55.7645 81 -54.1495 82 -54.1991 83 -56.4626 84 -55.0508 85 -55.0493 86 -56.0616 87 -55.1946 88 -54.6332 89 -57.8824 90 -55.6124 91 -55.6190 92 -57.7324 93 -55.4253 94 -55.4532 95 -55.4351 96 -55.4126 97 -57.3633 98 -57.3059 99 -55.4635 100 -54.5591 101 -54.4471 102 -55.8811 103 -54.3324 104 -54.5365 105 -55.4794 106 -53.8071 107 -53.8667 108 -53.6676 109 -53.9948 110 -54.0625 111 -70.2753 112 -70.6206 113 -70.9205 114 -70.8877 115 -70.6968 116 -70.5764 117 -70.6091 118 -70.7053 119 -71.2020 120 -70.8098 121 -77.2628 122 -75.8503 123 -75.8152 124 -75.9490 125 -76.0056 126 -76.8736 127 -76.1099 128 -76.1973 129 -76.1523 130 -76.1675 131 -77.3135 132 -76.0954 133 -75.9491 134 -75.5378 135 -75.7644 136 -77.1880 137 -75.8621 138 -76.0249 139 -76.0193 140 -75.8941 141 -77.1454 142 -76.7000 143 -76.4535 144 -76.0789 145 -75.9932 146 -37.9618 147 -38.1170 148 -37.6274 149 -37.6378 150 -37.7586 151 -37.7665 152 -37.4818 153 -37.5199 154 -37.7547 155 -37.6542 156 -38.4147 157 -38.2259 158 -37.2945 159 -37.4202 160 -36.9678 161 -37.2920 162 -37.3448 163 -37.4351 164 -37.5895 165 -37.4524 166 -38.2943 167 -38.1308 168 -37.2564 169 -37.7290 170 -37.4203 171 -37.4460 172 -37.6330 173 -37.7333 174 -38.0398 175 -37.8721 176 -38.1847 177 -38.2725 178 -37.2741 179 -37.6924 180 -37.3816 181 -37.2106 182 -37.8806 183 -38.1218 184 -38.1913 185 -37.7523 186 -38.3379 187 -38.3757 188 -37.7157 189 -37.7610 190 -37.6136 191 -37.8297 192 -36.9004 193 -37.0558 194 -37.3467 195 -37.5894 196 -39.8550 197 -36.8289 E-fermi : -0.4082 XC(G=0): -7.3478 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9918 2.00000 2 -22.6514 2.00000 3 -22.6478 2.00000 4 -22.6306 2.00000 5 -22.6225 2.00000 6 -22.5813 2.00000 7 -22.5624 2.00000 8 -22.5388 2.00000 9 -22.4694 2.00000 10 -22.4456 2.00000 11 -22.4012 2.00000 12 -22.3966 2.00000 13 -22.3551 2.00000 14 -22.2884 2.00000 15 -22.2269 2.00000 16 -22.1098 2.00000 17 -22.0932 2.00000 18 -21.9858 2.00000 19 -21.9353 2.00000 20 -21.8967 2.00000 21 -21.8874 2.00000 22 -21.8648 2.00000 23 -21.7958 2.00000 24 -21.7412 2.00000 25 -21.4985 2.00000 26 -20.2764 2.00000 27 -19.9562 2.00000 28 -19.8946 2.00000 29 -19.8774 2.00000 30 -19.7735 2.00000 31 -19.7341 2.00000 32 -19.7266 2.00000 33 -19.6969 2.00000 34 -19.6527 2.00000 35 -19.3864 2.00000 36 -18.1631 2.00000 37 -18.1055 2.00000 38 -17.9770 2.00000 39 -17.9338 2.00000 40 -17.7524 2.00000 41 -17.2836 2.00000 42 -17.1346 2.00000 43 -17.1176 2.00000 44 -16.9801 2.00000 45 -16.9071 2.00000 46 -16.8483 2.00000 47 -16.7665 2.00000 48 -16.6919 2.00000 49 -16.5952 2.00000 50 -16.4100 2.00000 51 -16.0236 2.00000 52 -15.9584 2.00000 53 -15.8635 2.00000 54 -15.7575 2.00000 55 -15.6239 2.00000 56 -15.3651 2.00000 57 -15.2718 2.00000 58 -15.2539 2.00000 59 -15.0703 2.00000 60 -15.0090 2.00000 61 -14.9901 2.00000 62 -14.7856 2.00000 63 -14.7559 2.00000 64 -14.7264 2.00000 65 -14.4251 2.00000 66 -14.3403 2.00000 67 -14.2916 2.00000 68 -14.2174 2.00000 69 -14.1998 2.00000 70 -14.1784 2.00000 71 -14.0870 2.00000 72 -14.0339 2.00000 73 -13.9927 2.00000 74 -13.9705 2.00000 75 -13.9287 2.00000 76 -13.8710 2.00000 77 -13.7178 2.00000 78 -13.6509 2.00000 79 -13.4966 2.00000 80 -13.3925 2.00000 81 -13.0461 2.00000 82 -12.9247 2.00000 83 -12.8829 2.00000 84 -12.7887 2.00000 85 -12.6661 2.00000 86 -12.5686 2.00000 87 -12.5521 2.00000 88 -12.5114 2.00000 89 -12.4521 2.00000 90 -12.2912 2.00000 91 -12.1752 2.00000 92 -12.0033 2.00000 93 -11.9728 2.00000 94 -11.7433 2.00000 95 -11.7038 2.00000 96 -11.6236 2.00000 97 -11.4652 2.00000 98 -11.4524 2.00000 99 -11.3284 2.00000 100 -11.2116 2.00000 101 -11.1686 2.00000 102 -11.0753 2.00000 103 -11.0451 2.00000 104 -10.9942 2.00000 105 -10.9749 2.00000 106 -10.8997 2.00000 107 -10.8368 2.00000 108 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3784.99511 162.80563 -2982.21298 -189.97085 2257.75544 1124.72624 Hartree 6034.27544 9700.29366 6519.96282 -313.36909 1152.62784 214.36313 E(xc) -2772.45184 -2774.08127 -2772.04756 0.98923 5.78538 4.88350 Local -10881.79210-18582.64721-12226.84347 530.05748 -3339.45351 -1259.74476 n-local -1259.78940 -1258.57090 -1257.77917 -8.21237 0.09623 -5.15605 augment 137.09248 139.37691 140.82911 -0.35766 2.29160 0.24965 Kinetic 11611.29413 11699.47251 11662.73373 -16.77224 -80.66511 -75.15681 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5520239 -17.5363046 -19.5431446 2.3645087 -1.5621128 4.1648960 in kB -13.4037041 -11.4368998 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1.73318 8.50029 -0.003367 0.000677 0.004750 2.58532 13.22482 7.49448 0.000004 0.003075 -0.003946 5.37828 6.21454 9.67550 -0.001642 0.002028 -0.012890 8.93524 3.32517 11.86523 0.010260 -0.000558 0.009825 10.29040 7.73159 0.76767 -0.002073 0.004433 0.002411 12.02380 9.47816 0.85032 0.000646 0.000369 0.001333 10.14259 11.52833 11.03909 0.007653 -0.000495 -0.009629 8.41309 9.77217 10.92242 0.006132 0.006243 -0.008520 1.24438 11.89488 0.10408 0.001023 -0.001798 -0.000889 1.80958 12.59638 2.41906 0.005715 -0.005697 0.005019 11.07731 13.13580 3.24660 -0.002736 -0.001811 0.001370 10.51376 12.33819 0.97714 0.002172 -0.000278 -0.000018 1.47255 1.84091 7.60177 -0.004907 -0.004187 -0.001875 10.92760 12.28682 7.70872 -0.005613 -0.003542 -0.001207 9.80628 1.12116 11.93741 -0.000053 -0.000990 -0.003899 9.15868 1.90259 0.70653 -0.003961 0.003577 -0.004568 13.28129 2.69371 1.64298 -0.002901 0.000863 -0.004088 0.48507 1.86515 12.88703 -0.005316 -0.002210 -0.000024 8.95934 4.09182 1.18234 -0.003252 0.004200 0.000856 7.05331 5.27904 2.23265 -0.007057 0.000444 -0.003055 8.49639 4.16341 6.12679 -0.001305 -0.001059 -0.000229 10.39024 2.92270 5.06750 -0.001833 0.003884 -0.001711 7.26034 9.14509 7.21599 0.004595 0.000650 -0.004873 3.14410 6.19443 7.17561 -0.003589 0.001116 -0.000404 1.11192 10.20031 9.28604 0.000626 0.012313 -0.001087 13.42683 12.20013 9.92552 -0.021452 0.003261 -0.002596 3.59218 0.31612 11.52732 -0.001238 0.008599 0.001152 4.75357 11.73291 11.02073 -0.001431 0.010842 0.002320 13.23176 3.37708 11.20674 0.006799 0.002217 -0.007642 11.50890 3.44410 9.41689 -0.002635 0.001055 -0.000622 1.17381 5.03443 6.91858 -0.000693 -0.003566 0.004349 2.91083 4.41407 8.56643 0.003742 -0.002501 -0.008962 11.81812 7.33158 3.72051 0.005416 -0.002042 -0.008464 9.73526 8.46528 8.22051 -0.004198 0.000474 0.023016 7.79835 10.69989 2.45407 -0.004643 -0.003107 -0.002080 6.37953 12.59879 1.73203 -0.006895 -0.000368 -0.010681 7.87176 1.42138 5.00589 -0.000322 0.007893 0.002359 9.29790 13.04981 5.73720 0.005544 0.006700 0.014071 4.02328 2.71172 3.04801 0.008117 -0.000124 -0.000122 2.84770 3.46829 0.97720 0.001050 -0.003330 0.005180 5.87553 1.54510 12.05135 -0.007820 -0.007145 0.007532 7.06976 0.85789 0.61768 -0.001627 -0.003687 0.001894 11.28430 6.65840 10.34633 -0.007498 -0.005957 -0.005648 3.75785 2.88439 12.21016 -0.005396 0.002294 -0.005253 ----------------------------------------------------------------------------------- total drift: -0.038372 -0.013718 0.018987 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6344872666 eV energy without entropy= -1428.6840509593 energy(sigma->0) = -1428.65100850 d Force = 0.2605807E-03[ 0.233E-03, 0.288E-03] d Energy = 0.2665484E-03-0.597E-05 d Force =-0.2167068E+00[-0.217E+00,-0.217E+00] d Ewald =-0.2167068E+00 0.135E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000267 1 .order -0.000261 -0.000288 -0.000233 (g-gl).g = 0.271E-02 g.g = 0.255E-02 gl.gl = 0.165E-02 g(Force) = 0.255E-02 g(Stress)= 0.000E+00 ortho =-0.116E-03 gamma = 1.63907 trial = 0.12224 opt step = 0.48896 (harmonic = 0.63796) maximal distance =0.00234292 next E = -1428.634973 (d E = -0.00075) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1153597E-03 (-0.2874236E-01) number of electron 692.0000087 magnetization augmentation part 29.5052077 magnetization free energy = -0.142863437591E+04 energy without entropy= -0.142868400956E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.4869516E-03 (-0.6103236E-03) number of electron 692.0000087 magnetization augmentation part 29.5052362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9630 0.9630 free energy = -0.142863486287E+04 energy without entropy= -0.142868460857E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.3198552E-04 (-0.1541956E-04) number of electron 692.0000087 magnetization augmentation part 29.5050397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5059 0.9794 2.0323 free energy = -0.142863483088E+04 energy without entropy= -0.142868457366E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.3588502E-06 (-0.7396728E-05) number of electron 692.0000087 magnetization augmentation part 29.5050397 magnetization free energy = -0.142863483052E+04 energy without entropy= -0.142868468670E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1558 2 -55.2409 3 -55.2578 4 -57.1721 5 -55.1043 6 -55.3081 7 -55.3245 8 -55.2083 9 -57.2471 10 -57.2675 11 -55.3557 12 -54.4393 13 -54.3192 14 -55.8722 15 -54.3724 16 -54.4916 17 -55.6884 18 -54.2659 19 -54.3675 20 -55.4132 21 -54.4195 22 -54.2576 23 -57.4375 24 -55.5444 25 -55.5400 26 -57.4763 27 -55.4431 28 -55.5498 29 -55.5153 30 -55.3642 31 -57.4146 32 -57.4635 33 -55.3362 34 -54.1384 35 -54.0885 36 -55.4478 37 -53.8980 38 -54.1579 39 -55.5920 40 -54.1580 41 -54.3243 42 -55.2721 43 -54.2849 44 -54.1445 45 -57.3189 46 -55.3465 47 -55.4272 48 -57.3123 49 -55.2961 50 -55.4961 51 -55.2693 52 -55.2151 53 -56.9587 54 -57.5080 55 -55.3909 56 -54.2224 57 -54.3090 58 -55.7199 59 -54.1972 60 -54.2938 61 -55.9975 62 -54.4026 63 -54.5757 64 -55.4212 65 -54.6814 66 -54.5246 67 -57.2333 68 -55.4061 69 -55.4033 70 -57.2927 71 -55.2450 72 -55.3481 73 -55.3949 74 -55.3260 75 -57.3315 76 -57.1866 77 -55.3196 78 -54.1837 79 -54.2343 80 -55.7612 81 -54.1470 82 -54.1978 83 -56.4642 84 -55.0522 85 -55.0495 86 -56.0615 87 -55.1938 88 -54.6320 89 -57.8841 90 -55.6139 91 -55.6206 92 -57.7329 93 -55.4263 94 -55.4545 95 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-37.6346 173 -37.7323 174 -38.0404 175 -37.8729 176 -38.1805 177 -38.2697 178 -37.2718 179 -37.6923 180 -37.3797 181 -37.2099 182 -37.8791 183 -38.1217 184 -38.1946 185 -37.7550 186 -38.3391 187 -38.3719 188 -37.7147 189 -37.7589 190 -37.6121 191 -37.8317 192 -36.9033 193 -37.0563 194 -37.3465 195 -37.5901 196 -39.8576 197 -36.8317 E-fermi : -0.4087 XC(G=0): -7.3478 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9919 2.00000 2 -22.6514 2.00000 3 -22.6424 2.00000 4 -22.6293 2.00000 5 -22.6220 2.00000 6 -22.5824 2.00000 7 -22.5656 2.00000 8 -22.5380 2.00000 9 -22.4707 2.00000 10 -22.4459 2.00000 11 -22.4051 2.00000 12 -22.3965 2.00000 13 -22.3514 2.00000 14 -22.2890 2.00000 15 -22.2284 2.00000 16 -22.1071 2.00000 17 -22.0947 2.00000 18 -21.9842 2.00000 19 -21.9338 2.00000 20 -21.8960 2.00000 21 -21.8849 2.00000 22 -21.8731 2.00000 23 -21.7991 2.00000 24 -21.7443 2.00000 25 -21.5008 2.00000 26 -20.2773 2.00000 27 -19.9554 2.00000 28 -19.8940 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214.89345 E(xc) -2772.44404 -2774.06490 -2772.03502 0.99164 5.78352 4.88648 Local -10882.76113-18585.52545-12224.37637 527.15291 -3338.41954 -1261.39435 n-local -1259.76617 -1258.53831 -1257.75179 -8.22082 0.11834 -5.16390 augment 137.09906 139.37335 140.83940 -0.35898 2.29337 0.24858 Kinetic 11611.37080 11699.19918 11662.70053 -16.84356 -80.66945 -75.20996 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5752390 -17.5772838 -19.5805671 2.4015362 -1.6107221 4.2186961 in kB -13.4188446 -11.4636258 -12.7701354 1.5662438 -1.0504874 2.7513667 external PRESSURE = -12.5508686 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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-.222E+02 0.292E+01 -.184E+01 0.485E+01 -.672E-03 0.326E-03 -.107E-02 ----------------------------------------------------------------------------------------------- 0.934E+01 0.399E+01 0.600E+02 0.430E-12 -.909E-12 0.647E-12 -.934E+01 -.396E+01 -.599E+02 -.343E-01 -.373E-01 -.326E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61123 6.01871 11.87055 0.005964 0.000852 0.008463 0.30277 6.72173 12.47155 0.015990 -0.000212 0.011105 0.38660 7.99652 11.89359 0.005694 0.011738 -0.002450 12.77631 8.10956 10.86312 0.022814 -0.003287 0.023101 1.30855 8.94233 12.32825 -0.004200 0.004457 -0.009238 2.12125 8.53019 13.37787 -0.010115 -0.005842 -0.008110 2.04838 7.24777 0.46983 0.001624 -0.000414 0.006507 1.14455 6.29187 0.02159 -0.006904 -0.011366 0.005785 2.89610 7.22126 1.68957 0.007475 0.011529 0.007787 3.01257 9.36384 0.74825 0.004697 -0.009889 0.021756 3.65703 9.12256 3.11744 0.009083 0.017520 0.020520 4.59301 10.14666 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----------------------------------------------------------------------------------- total drift: -0.035548 -0.006356 0.032754 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6348305218 eV energy without entropy= -1428.6846866992 energy(sigma->0) = -1428.65144925 d Force = 0.2957060E-03[-0.107E-03, 0.699E-03] d Energy = 0.3432552E-03-0.475E-04 d Force =-0.6496943E+00[-0.649E+00,-0.650E+00] d Ewald =-0.6496955E+00 0.119E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2942214E-03 (-0.7187979E-02) number of electron 692.0000087 magnetization augmentation part 29.5045866 magnetization free energy = -0.142863512510E+04 energy without entropy= -0.142868488306E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1273260E-03 (-0.1580116E-03) number of electron 692.0000087 magnetization augmentation part 29.5043841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9458 0.9458 free energy = -0.142863525243E+04 energy without entropy= -0.142868504987E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 3) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) : 0.7547787E-05 (-0.3795522E-05) number of electron 692.0000087 magnetization augmentation part 29.5043841 magnetization free energy = -0.142863524488E+04 energy without entropy= -0.142868501826E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1556 2 -55.2410 3 -55.2576 4 -57.1711 5 -55.1040 6 -55.3072 7 -55.3235 8 -55.2085 9 -57.2472 10 -57.2676 11 -55.3566 12 -54.4405 13 -54.3205 14 -55.8715 15 -54.3729 16 -54.4916 17 -55.6877 18 -54.2650 19 -54.3676 20 -55.4126 21 -54.4192 22 -54.2568 23 -57.4377 24 -55.5444 25 -55.5400 26 -57.4757 27 -55.4428 28 -55.5498 29 -55.5156 30 -55.3644 31 -57.4145 32 -57.4627 33 -55.3363 34 -54.1384 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0.513E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61155 6.01858 11.87079 0.004523 -0.006184 0.010651 0.30314 6.72163 12.47180 0.014043 -0.003634 0.010526 0.38693 7.99635 11.89371 0.003420 0.011455 -0.004510 12.77660 8.10917 10.86333 0.017629 0.004469 0.014415 1.30866 8.94238 12.32826 -0.001193 0.000101 -0.005163 2.12121 8.53017 13.37808 -0.007400 0.001058 -0.005718 2.04836 7.24793 0.47026 -0.001583 -0.004104 0.005491 1.14467 6.29176 0.02196 -0.004743 -0.009326 0.008771 2.89601 7.22166 1.69010 0.001550 0.000065 0.003681 3.01263 9.36390 0.74872 -0.001214 -0.004886 0.007498 3.65704 9.12307 3.11775 0.004313 0.009343 0.011832 4.59306 10.14694 3.25324 -0.009907 -0.012097 0.000982 4.68166 10.86457 4.44763 -0.011255 -0.005029 0.007781 3.82849 10.53869 5.50033 0.001782 -0.005958 -0.017915 2.89973 9.49744 5.37372 0.012319 0.008012 -0.016164 2.81413 8.79027 4.18776 0.000182 0.005544 0.000229 4.47215 12.34730 7.01827 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-0.040366 -0.003465 11.92308 1.48169 12.21552 0.002774 0.007189 -0.000943 10.57276 1.49519 12.61301 0.003082 -0.002992 -0.007052 10.20628 1.94282 0.41061 -0.001085 -0.002474 -0.006918 11.17645 2.41029 1.29851 -0.004706 0.001885 -0.002985 12.52248 2.37534 0.92547 -0.003077 -0.004068 -0.003213 12.89702 1.90335 13.14049 0.001548 0.000041 0.004640 9.77936 3.40753 3.05943 -0.002080 0.001428 -0.003426 8.83109 4.05593 2.26077 -0.004613 0.000727 -0.003169 7.76760 4.74103 2.85623 -0.000523 0.005094 -0.009366 7.63999 4.78322 4.24314 -0.008825 -0.005869 -0.000207 8.58323 4.11718 5.03890 0.005418 0.000989 -0.004155 9.64111 3.42987 4.45590 0.000847 -0.004034 0.001090 5.40597 5.41161 5.41295 -0.000559 0.009611 0.011088 5.13136 6.55465 6.35974 -0.004705 0.010819 0.007559 6.24058 7.40895 6.34720 0.006345 0.000462 -0.005543 7.18449 6.91651 5.32006 -0.006025 0.009278 0.009838 6.38617 8.49388 7.20937 0.005652 0.001301 -0.003265 5.31651 8.70711 8.06735 -0.000351 -0.012079 -0.012051 4.16286 7.92158 8.03037 -0.011322 -0.003179 0.005537 4.03852 6.81272 7.18920 -0.004861 -0.009404 -0.008371 3.16006 8.55041 8.93804 -0.009545 -0.005726 0.003849 5.11809 9.81111 9.03746 -0.020417 0.002629 0.002046 3.05338 10.84568 10.00607 0.013652 -0.008522 -0.002686 1.68906 11.00303 9.73751 0.008335 -0.013522 -0.003754 1.02405 12.17638 10.08634 -0.000642 -0.018039 -0.003545 1.72960 13.25656 10.62443 -0.007243 0.002909 -0.002828 3.05907 13.05464 11.01154 0.001375 0.005520 0.000130 3.71365 11.85530 10.72847 -0.007463 -0.003898 -0.003579 1.49439 3.65107 10.04247 -0.010265 -0.015876 -0.001873 0.09254 3.07548 10.19667 0.001754 0.027816 0.004815 12.56587 3.60948 9.21038 0.006617 -0.011116 0.008618 12.96218 4.33229 8.13626 0.002862 -0.012436 0.011677 0.90102 4.55285 7.85724 -0.004435 -0.002756 -0.001602 1.85811 4.20077 8.74538 -0.004866 -0.008337 0.001139 11.07955 5.91005 7.93290 -0.003370 -0.001531 0.001005 10.87207 7.03846 7.01863 0.000036 -0.002955 -0.001031 11.51500 6.75358 5.80501 -0.000488 -0.005060 0.005042 12.29995 5.50534 5.98971 -0.007344 0.013084 -0.004120 11.38781 7.58133 4.69138 0.002483 -0.007518 0.004265 10.63097 8.72889 4.90777 0.000141 0.007846 -0.004905 10.10869 9.06016 6.15996 0.001252 -0.007478 0.001637 10.18736 8.22107 7.25961 -0.000682 0.003026 0.012739 9.33225 10.30977 6.03683 -0.006556 0.003631 0.005409 10.09977 9.71578 3.92998 -0.002287 0.000483 0.004648 8.61605 11.74636 4.15421 0.017345 -0.005262 0.008711 7.82278 11.63769 3.00793 -0.003358 -0.004557 -0.005550 7.03384 12.71228 2.59470 0.000134 -0.012445 -0.003584 7.04124 0.36172 3.34075 -0.003642 0.001707 -0.007891 7.88116 0.48399 4.45337 0.000892 0.011355 0.011102 8.66817 12.95772 4.85625 -0.004253 0.001613 -0.009027 5.59147 1.72632 1.94781 0.002670 -0.001242 -0.014976 4.40713 2.46128 2.05861 0.022527 -0.006122 -0.000996 3.76260 2.87808 0.89645 0.002424 0.000844 0.018916 4.27950 2.55662 13.10849 0.005536 -0.010032 0.009602 5.46000 1.81855 13.02173 -0.003724 -0.001111 0.002466 6.13520 1.40951 0.70054 -0.003842 0.004910 0.004071 12.06697 6.91165 10.95818 0.008194 -0.003989 0.002023 3.39215 8.54210 1.84633 -0.001754 -0.000347 -0.002149 6.18454 2.16031 8.84588 0.004047 0.009233 0.005898 8.41088 7.47521 12.34327 -0.005627 -0.008648 -0.005844 13.38818 13.07885 4.39190 -0.000197 0.001452 -0.000288 12.28193 1.06036 10.89999 -0.004992 0.000510 -0.004833 6.71750 5.66272 4.90335 0.001470 0.007702 0.000088 3.75926 9.72083 9.47118 -0.010222 0.005311 0.001291 12.04532 5.07307 7.33673 -0.002359 0.000944 -0.000396 9.30822 10.62552 4.67404 0.001267 -0.009068 0.014043 3.79139 11.17226 6.71788 0.013960 0.010164 0.004989 12.19325 4.89297 12.11106 0.005097 0.003877 0.005639 12.53080 9.01530 10.07984 -0.008190 0.000261 -0.010725 3.09719 6.29253 2.45729 -0.002331 0.012564 0.007821 3.31898 10.53693 0.60474 0.001095 -0.001929 0.003748 12.25029 11.52237 12.64280 0.006856 0.009688 -0.001072 7.76500 1.06502 10.19799 -0.006889 0.009004 0.002579 4.80048 3.83613 7.97792 -0.001825 -0.000378 -0.009081 9.76235 5.77742 13.27382 0.011623 0.007851 0.009699 6.49902 8.45075 11.36890 0.013435 -0.007567 -0.001516 10.92550 2.78934 2.60995 0.002990 0.003107 0.006229 11.94807 11.34799 5.04938 -0.002095 -0.000629 -0.002504 1.50542 1.26698 4.57395 -0.002600 -0.005124 -0.002971 10.35622 13.37140 10.31676 -0.003748 0.000994 0.004823 2.26212 3.71324 11.00916 0.007281 -0.001449 -0.005701 1.23427 1.01098 10.82829 -0.031397 0.029535 -0.003995 4.70475 4.46448 5.12479 -0.006801 -0.011722 -0.007136 8.17962 7.47506 4.87954 0.010296 -0.003823 -0.005316 2.02214 8.14884 9.15313 -0.002018 0.006533 -0.000986 5.93073 10.65147 9.37609 -0.004790 0.000038 -0.005830 6.21673 1.43658 3.14812 0.006352 0.006413 0.001893 10.52694 5.70232 9.01194 0.002282 -0.002149 -0.003285 13.04630 4.94051 5.20980 -0.004727 -0.001198 -0.000607 8.77637 10.92773 6.94188 0.010419 -0.015518 -0.009928 10.24434 9.73825 2.72268 0.002299 -0.005768 -0.006919 1.34945 9.94948 11.91829 -0.001595 -0.007899 -0.000802 1.05157 5.30501 0.47669 0.004584 0.004674 0.005276 5.22853 10.41085 2.41045 -0.000950 0.006393 0.005722 5.39294 11.68261 4.53780 0.017033 0.019612 0.003235 2.22498 9.28269 6.20215 -0.014722 0.000376 0.014702 2.07453 7.99690 4.07933 -0.000894 0.012370 0.000093 6.50563 11.64608 6.71255 0.005680 -0.003968 -0.000996 7.52252 0.09973 7.72858 -0.006593 -0.007302 -0.001567 3.60855 1.73415 8.50184 -0.000959 -0.008272 -0.000941 2.58549 13.22530 7.49341 -0.001319 0.002138 -0.002561 5.37951 6.21479 9.67396 0.003194 -0.002316 -0.010143 8.93530 3.32482 11.86563 0.003804 0.006478 0.006895 10.28949 7.73131 0.76705 -0.000615 0.007912 0.003735 12.02364 9.47826 0.85067 0.001663 0.001845 0.001597 10.14453 11.52803 11.03806 0.004559 -0.000438 -0.012320 8.41445 9.77234 10.91973 0.003750 0.002647 -0.004695 1.24371 11.89384 0.10385 0.003703 -0.001920 -0.001720 1.80969 12.59543 2.41912 -0.002185 -0.006575 0.002032 11.07701 13.13585 3.24662 0.001051 -0.004230 -0.003529 10.51361 12.33789 0.97694 -0.001949 -0.000104 -0.002327 1.47233 1.84057 7.60166 0.000187 0.000873 -0.003552 10.92704 12.28647 7.70780 0.000381 0.000932 -0.000478 9.80649 1.12112 11.93635 -0.001801 0.000167 -0.000028 9.15829 1.90317 0.70556 -0.010724 0.003638 -0.001192 13.28058 2.69389 1.64294 -0.000774 0.001075 -0.003737 0.48525 1.86501 12.88720 -0.011124 -0.002575 -0.000590 8.95862 4.09263 1.18217 -0.003283 0.003144 -0.003986 7.05221 5.27968 2.23300 -0.003882 -0.002892 -0.000698 8.49608 4.16357 6.12698 -0.000897 -0.002220 -0.004163 10.39002 2.92339 5.06669 0.001833 0.000158 0.000686 7.25989 9.14549 7.21589 -0.004196 -0.005967 -0.005278 3.14352 6.19425 7.17535 -0.001952 0.004149 0.000939 1.11154 10.20054 9.28479 -0.002544 0.013487 -0.000167 13.42603 12.20096 9.92502 -0.018936 0.003525 -0.001726 3.59087 0.31712 11.52636 0.004020 0.004435 0.001066 4.75345 11.73325 11.01985 -0.005308 0.007746 0.000847 13.23241 3.37833 11.20641 0.008817 -0.002363 -0.011059 11.50897 3.44442 9.41631 0.001367 -0.000195 0.002129 1.17350 5.03433 6.91816 0.004235 0.004497 -0.013539 2.91082 4.41246 8.56464 0.013710 0.001710 -0.010769 11.81790 7.33166 3.72099 0.003374 -0.000670 -0.003693 9.73530 8.46546 8.22131 0.004265 -0.005422 0.003855 7.79857 10.69873 2.45498 -0.006102 0.007628 0.001883 6.37928 12.59885 1.73151 0.005278 0.002160 0.006195 7.87185 1.42159 5.00568 0.002196 0.001958 0.001082 9.29838 13.04942 5.73845 -0.000074 0.003947 0.005187 4.02552 2.71128 3.04951 0.000634 0.004159 0.005176 2.84831 3.46801 0.97931 -0.000849 -0.001673 0.002054 5.87449 1.54341 12.05142 -0.008254 -0.006360 0.007076 7.06983 0.85638 0.61743 -0.001748 -0.003013 0.001284 11.28480 6.65682 10.34700 -0.010466 -0.007512 -0.007516 3.75748 2.88407 12.21158 -0.004242 0.002788 -0.003940 ----------------------------------------------------------------------------------- total drift: -0.042071 -0.008512 0.020189 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6352448802 eV energy without entropy= -1428.6850182636 energy(sigma->0) = -1428.65183601 d Force = 0.3899434E-03[ 0.330E-03, 0.450E-03] d Energy = 0.4143584E-03-0.244E-04 d Force =-0.5128047E-01[-0.512E-01,-0.514E-01] d Ewald =-0.5128085E-01 0.382E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000414 1 .order -0.000390 -0.000450 -0.000330 (g-gl).g = 0.225E-02 g.g = 0.256E-02 gl.gl = 0.255E-02 g(Force) = 0.256E-02 g(Stress)= 0.000E+00 ortho =-0.293E-03 gamma = 0.88417 trial = 0.19559 opt step = 0.73724 (harmonic = 0.73724) maximal distance =0.00357534 next E = -1428.635678 (d E = -0.00085) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6088928E-03 (-0.5454439E-01) number of electron 692.0000087 magnetization augmentation part 29.5028490 magnetization free energy = -0.142863464354E+04 energy without entropy= -0.142868415600E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.9254166E-03 (-0.1165164E-02) number of electron 692.0000087 magnetization augmentation part 29.5023734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 0.9647 free energy = -0.142863556895E+04 energy without entropy= -0.142868503329E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.5885202E-04 (-0.2960675E-04) number of electron 692.0000087 magnetization augmentation part 29.5022495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5074 0.9836 2.0312 free energy = -0.142863551010E+04 energy without entropy= -0.142868489550E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1550514E-05 (-0.1450766E-04) number of electron 692.0000087 magnetization augmentation part 29.5024451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 2.2938 0.9370 0.9370 free energy = -0.142863550855E+04 energy without entropy= -0.142868476972E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 5) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.2255547E-07 (-0.3265266E-05) number of electron 692.0000087 magnetization augmentation part 29.5024451 magnetization free energy = -0.142863550857E+04 energy without entropy= -0.142868470939E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1536 2 -55.2409 3 -55.2582 4 -57.1719 5 -55.1050 6 -55.3074 7 -55.3234 8 -55.2087 9 -57.2502 10 -57.2702 11 -55.3648 12 -54.4476 13 -54.3274 14 -55.8762 15 -54.3812 16 -54.4991 17 -55.6865 18 -54.2631 19 -54.3661 20 -55.4103 21 -54.4179 22 -54.2552 23 -57.4368 24 -55.5446 25 -55.5401 26 -57.4747 27 -55.4435 28 -55.5508 29 -55.5162 30 -55.3648 31 -57.4129 32 -57.4608 33 -55.3356 34 -54.1378 35 -54.0886 36 -55.4469 37 -53.8972 38 -54.1581 39 -55.5905 40 -54.1568 41 -54.3244 42 -55.2718 43 -54.2848 44 -54.1433 45 -57.3199 46 -55.3462 47 -55.4268 48 -57.3122 49 -55.2955 50 -55.4960 51 -55.2696 52 -55.2153 53 -56.9587 54 -57.5081 55 -55.3899 56 -54.2212 57 -54.3082 58 -55.7177 59 -54.1962 60 -54.2929 61 -55.9958 62 -54.4021 63 -54.5758 64 -55.4213 65 -54.6817 66 -54.5234 67 -57.2336 68 -55.4081 69 -55.4047 70 -57.2935 71 -55.2464 72 -55.3497 73 -55.3963 74 -55.3262 75 -57.3321 76 -57.1864 77 -55.3222 78 -54.1855 79 -54.2381 80 -55.7631 81 -54.1499 82 -54.1999 83 -56.4632 84 -55.0513 85 -55.0472 86 -56.0587 87 -55.1893 88 -54.6295 89 -57.8847 90 -55.6149 91 -55.6215 92 -57.7307 93 -55.4270 94 -55.4559 95 -55.4370 96 -55.4161 97 -57.3602 98 -57.3072 99 -55.4620 100 -54.5600 101 -54.4484 102 -55.8800 103 -54.3305 104 -54.5371 105 -55.4786 106 -53.8077 107 -53.8676 108 -53.6695 109 -53.9960 110 -54.0641 111 -70.2768 112 -70.6329 113 -70.9168 114 -70.8804 115 -70.7007 116 -70.5755 117 -70.6097 118 -70.7000 119 -71.1977 120 -70.8047 121 -77.2624 122 -75.8439 123 -75.8148 124 -75.9493 125 -76.0051 126 -76.8723 127 -76.1093 128 -76.1958 129 -76.1522 130 -76.1640 131 -77.3070 132 -76.0974 133 -75.9474 134 -75.5408 135 -75.7651 136 -77.1879 137 -75.8602 138 -76.0243 139 -76.0164 140 -75.8923 141 -77.1447 142 -76.7039 143 -76.4520 144 -76.0723 145 -75.9973 146 -37.9623 147 -38.1108 148 -37.6255 149 -37.6357 150 -37.7539 151 -37.7716 152 -37.4804 153 -37.5112 154 -37.7521 155 -37.6575 156 -38.4109 157 -38.2195 158 -37.2992 159 -37.4214 160 -36.9686 161 -37.2928 162 -37.3449 163 -37.4320 164 -37.5884 165 -37.4540 166 -38.3011 167 -38.1270 168 -37.2563 169 -37.7305 170 -37.4216 171 -37.4452 172 -37.6363 173 -37.7335 174 -38.0399 175 -37.8759 176 -38.1791 177 -38.2726 178 -37.2813 179 -37.6843 180 -37.3806 181 -37.2107 182 -37.8834 183 -38.1197 184 -38.1987 185 -37.7498 186 -38.3356 187 -38.3629 188 -37.7156 189 -37.7546 190 -37.6142 191 -37.8210 192 -36.9005 193 -37.0591 194 -37.3514 195 -37.5857 196 -39.8538 197 -36.8202 E-fermi : -0.4064 XC(G=0): -7.3479 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9924 2.00000 2 -22.6497 2.00000 3 -22.6463 2.00000 4 -22.6296 2.00000 5 -22.6110 2.00000 6 -22.5773 2.00000 7 -22.5620 2.00000 8 -22.5378 2.00000 9 -22.4698 2.00000 10 -22.4461 2.00000 11 -22.3999 2.00000 12 -22.3972 2.00000 13 -22.3492 2.00000 14 -22.2880 2.00000 15 -22.2226 2.00000 16 -22.1099 2.00000 17 -22.0903 2.00000 18 -21.9845 2.00000 19 -21.9336 2.00000 20 -21.8936 2.00000 21 -21.8840 2.00000 22 -21.8607 2.00000 23 -21.7996 2.00000 24 -21.7356 2.00000 25 -21.5010 2.00000 26 -20.2726 2.00000 27 -19.9535 2.00000 28 -19.8864 2.00000 29 -19.8731 2.00000 30 -19.7752 2.00000 31 -19.7379 2.00000 32 -19.7346 2.00000 33 -19.6941 2.00000 34 -19.6458 2.00000 35 -19.3850 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-0.021484 0.014659 12.25040 11.52251 12.64248 0.000376 0.002440 -0.002715 7.76416 1.06449 10.19836 0.007050 -0.007756 0.013378 4.80114 3.83622 7.97773 -0.001712 -0.000306 -0.008496 9.76328 5.77729 13.27346 -0.009021 0.012342 -0.004577 6.50165 8.45188 11.36681 0.001990 -0.011226 -0.005522 10.92488 2.78989 2.60969 -0.001313 0.002450 -0.010344 11.94735 11.34800 5.04892 0.002601 0.003327 -0.002342 1.50569 1.26629 4.57390 -0.004456 -0.005940 -0.004590 10.35585 13.37082 10.31630 -0.007736 0.000203 0.005836 2.26375 3.71181 11.00728 0.005730 -0.004971 0.000525 1.23336 1.01165 10.82835 -0.014748 0.001854 -0.003298 4.70418 4.46394 5.12462 0.025244 0.032959 0.006059 8.17982 7.47458 4.88008 -0.010868 -0.011939 0.005786 2.02136 8.14823 9.15226 0.000651 0.007765 -0.001583 5.92904 10.65245 9.37519 -0.005468 -0.005640 -0.007335 6.21879 1.43697 3.14880 -0.011779 0.018100 -0.026130 10.52766 5.70162 9.01261 -0.003432 -0.000861 0.001298 13.04633 4.93987 5.21000 -0.009314 0.004819 -0.002420 8.77575 10.92760 6.94147 0.004072 -0.008608 0.014885 10.24424 9.73816 2.72302 0.002496 -0.009221 0.006716 1.34982 9.94937 11.91802 -0.001630 -0.004888 -0.001342 1.05191 5.30463 0.47802 0.004548 0.010930 0.002182 5.22923 10.41170 2.41008 -0.014620 -0.000120 0.021134 5.39423 11.68377 4.53784 -0.000581 0.000170 0.002016 2.22495 9.28493 6.20357 0.008666 0.007605 -0.015423 2.07377 7.99869 4.08001 0.001538 0.013335 0.000128 6.50562 11.64633 6.71254 0.013291 -0.008308 -0.001314 7.52369 0.10018 7.73026 -0.025374 -0.007769 -0.004461 3.60928 1.73489 8.50322 -0.000910 -0.011723 -0.004190 2.58569 13.22576 7.49240 -0.014234 0.001186 -0.000434 5.38061 6.21500 9.67239 0.010051 -0.006207 -0.004834 8.93548 3.32457 11.86614 -0.005174 0.014225 0.001858 10.28867 7.73122 0.76653 0.000440 0.003785 0.010188 12.02352 9.47837 0.85100 0.002022 0.003025 0.001656 10.14634 11.52775 11.03694 0.002708 0.001516 -0.014755 8.41572 9.77257 10.91725 0.002557 -0.001350 -0.000594 1.24319 11.89288 0.10361 0.002562 -0.001151 -0.001386 1.80979 12.59448 2.41923 -0.009451 -0.007193 -0.002751 11.07677 13.13583 3.24659 -0.000014 -0.004667 -0.005663 10.51345 12.33762 0.97673 -0.004867 0.000241 -0.004366 1.47206 1.84023 7.60150 0.011246 0.010386 -0.004026 10.92652 12.28614 7.70697 0.006586 0.005834 0.000268 9.80666 1.12110 11.93540 -0.005423 -0.000563 0.000319 9.15775 1.90375 0.70468 -0.011232 0.003508 0.000136 13.27992 2.69408 1.64282 0.001266 0.001367 -0.002264 0.48519 1.86484 12.88735 -0.006973 -0.002453 -0.001708 8.95792 4.09341 1.18198 -0.002408 0.001972 -0.009728 7.05117 5.28020 2.23331 -0.004388 -0.002571 -0.002787 8.49578 4.16368 6.12710 0.000064 -0.003109 -0.007493 10.38980 2.92405 5.06595 0.009064 -0.005865 0.005215 7.25944 9.14575 7.21571 -0.007763 -0.008157 -0.004911 3.14300 6.19418 7.17513 -0.005936 0.000835 0.000689 1.11122 10.20106 9.28371 -0.013200 -0.001150 -0.006951 13.42484 12.20178 9.92453 0.005675 -0.000054 0.001529 3.58973 0.31810 11.52552 0.010278 0.000368 0.001405 4.75327 11.73373 11.01910 -0.009476 0.003265 -0.001575 13.23317 3.37940 11.20584 0.005291 -0.003501 0.001294 11.50902 3.44472 9.41581 0.008109 -0.002258 0.006118 1.17329 5.03428 6.91763 0.006755 0.011375 -0.028236 2.91110 4.41106 8.56286 0.007614 0.001764 -0.008273 11.81779 7.33171 3.72128 -0.001994 0.001769 0.009532 9.73534 8.46556 8.22223 0.013894 -0.011217 -0.017782 7.79865 10.69784 2.45583 -0.007020 0.007900 0.000425 6.37911 12.59895 1.73109 0.013897 0.002677 0.017333 7.87195 1.42177 5.00547 0.004562 0.008494 0.007764 9.29891 13.04918 5.73980 -0.015640 -0.000984 -0.018420 4.02752 2.71096 3.05097 0.001035 0.003742 -0.000537 2.84885 3.46772 0.98122 -0.002959 0.000371 0.000708 5.87340 1.54181 12.05164 -0.006178 -0.006767 0.000001 7.06992 0.85495 0.61724 -0.009648 0.002558 0.001800 11.28499 6.65526 10.34740 0.000945 -0.004022 0.001039 3.75701 2.88388 12.21263 0.008821 -0.004641 0.019065 ----------------------------------------------------------------------------------- total drift: -0.038588 -0.018012 0.028498 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6355085718 eV energy without entropy= -1428.6847093882 energy(sigma->0) = -1428.65190884 d Force = 0.2542070E-03[-0.406E-03, 0.915E-03] d Energy = 0.2636917E-03-0.948E-05 d Force =-0.1406947E+00[-0.140E+00,-0.142E+00] d Ewald =-0.1406951E+00 0.438E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2128520E-04 (-0.5175062E-02) number of electron 692.0000087 magnetization augmentation part 29.5028874 magnetization free energy = -0.142863548726E+04 energy without entropy= -0.142868473657E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.8645207E-04 (-0.1107080E-03) number of electron 692.0000087 magnetization augmentation part 29.5030431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9321 0.9321 free energy = -0.142863557372E+04 energy without entropy= -0.142868479215E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 3) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.6740869E-05 (-0.2716732E-05) number of electron 692.0000087 magnetization augmentation part 29.5030431 magnetization free energy = -0.142863556698E+04 energy without entropy= -0.142868478319E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1543 2 -55.2412 3 -55.2585 4 -57.1721 5 -55.1052 6 -55.3081 7 -55.3242 8 -55.2090 9 -57.2503 10 -57.2705 11 -55.3639 12 -54.4469 13 -54.3267 14 -55.8769 15 -54.3805 16 -54.4986 17 -55.6875 18 -54.2642 19 -54.3668 20 -55.4115 21 -54.4186 22 -54.2563 23 -57.4369 24 -55.5444 25 -55.5399 26 -57.4750 27 -55.4432 28 -55.5503 29 -55.5159 30 -55.3644 31 -57.4131 32 -57.4612 33 -55.3351 34 -54.1373 35 -54.0880 36 -55.4465 37 -53.8968 38 -54.1575 39 -55.5903 40 -54.1566 41 -54.3240 42 -55.2713 43 -54.2843 44 -54.1430 45 -57.3196 46 -55.3462 47 -55.4268 48 -57.3121 49 -55.2955 50 -55.4959 51 -55.2694 52 -55.2151 53 -56.9585 54 -57.5079 55 -55.3896 56 -54.2210 57 -54.3079 58 -55.7176 59 -54.1959 60 -54.2927 61 -55.9958 62 -54.4018 63 -54.5755 64 -55.4211 65 -54.6813 66 -54.5234 67 -57.2338 68 -55.4079 69 -55.4047 70 -57.2935 71 -55.2463 72 -55.3497 73 -55.3964 74 -55.3265 75 -57.3324 76 -57.1870 77 -55.3222 78 -54.1857 79 -54.2378 80 -55.7634 81 -54.1498 82 -54.1999 83 -56.4632 84 -55.0513 85 -55.0476 86 -56.0592 87 -55.1904 88 -54.6300 89 -57.8845 90 -55.6147 91 -55.6212 92 -57.7312 93 -55.4267 94 -55.4555 95 -55.4368 96 -55.4155 97 -57.3606 98 -57.3070 99 -55.4622 100 -54.5597 101 -54.4480 102 -55.8799 103 -54.3306 104 -54.5366 105 -55.4789 106 -53.8075 107 -53.8673 108 -53.6689 109 -53.9957 110 -54.0635 111 -70.2765 112 -70.6309 113 -70.9177 114 -70.8817 115 -70.6999 116 -70.5756 117 -70.6091 118 -70.7009 119 -71.1989 120 -70.8057 121 -77.2638 122 -75.8451 123 -75.8156 124 -75.9498 125 -76.0061 126 -76.8720 127 -76.1089 128 -76.1962 129 -76.1524 130 -76.1643 131 -77.3080 132 -76.0971 133 -75.9474 134 -75.5406 135 -75.7651 136 -77.1872 137 -75.8611 138 -76.0250 139 -76.0164 140 -75.8933 141 -77.1449 142 -76.7030 143 -76.4526 144 -76.0731 145 -75.9966 146 -37.9620 147 -38.1110 148 -37.6271 149 -37.6375 150 -37.7578 151 -37.7725 152 -37.4803 153 -37.5123 154 -37.7522 155 -37.6569 156 -38.4116 157 -38.2203 158 -37.2980 159 -37.4208 160 -36.9676 161 -37.2918 162 -37.3448 163 -37.4326 164 -37.5880 165 -37.4532 166 -38.2998 167 -38.1273 168 -37.2554 169 -37.7299 170 -37.4213 171 -37.4447 172 -37.6353 173 -37.7325 174 -38.0398 175 -37.8753 176 -38.1800 177 -38.2717 178 -37.2794 179 -37.6860 180 -37.3811 181 -37.2116 182 -37.8823 183 -38.1202 184 -38.1968 185 -37.7504 186 -38.3370 187 -38.3649 188 -37.7149 189 -37.7552 190 -37.6130 191 -37.8225 192 -36.9006 193 -37.0588 194 -37.3504 195 -37.5859 196 -39.8551 197 -36.8235 E-fermi : -0.4063 XC(G=0): -7.3479 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9923 2.00000 2 -22.6511 2.00000 3 -22.6457 2.00000 4 -22.6296 2.00000 5 -22.6128 2.00000 6 -22.5781 2.00000 7 -22.5621 2.00000 8 -22.5377 2.00000 9 -22.4700 2.00000 10 -22.4460 2.00000 11 -22.4011 2.00000 12 -22.3980 2.00000 13 -22.3501 2.00000 14 -22.2876 2.00000 15 -22.2239 2.00000 16 -22.1092 2.00000 17 -22.0911 2.00000 18 -21.9843 2.00000 19 -21.9335 2.00000 20 -21.8950 2.00000 21 -21.8846 2.00000 22 -21.8636 2.00000 23 -21.7994 2.00000 24 -21.7375 2.00000 25 -21.5006 2.00000 26 -20.2737 2.00000 27 -19.9539 2.00000 28 -19.8879 2.00000 29 -19.8735 2.00000 30 -19.7749 2.00000 31 -19.7366 2.00000 32 -19.7346 2.00000 33 -19.6947 2.00000 34 -19.6469 2.00000 35 -19.3856 2.00000 36 -18.1644 2.00000 37 -18.1052 2.00000 38 -17.9757 2.00000 39 -17.9340 2.00000 40 -17.7523 2.00000 41 -17.2831 2.00000 42 -17.1339 2.00000 43 -17.1173 2.00000 44 -16.9787 2.00000 45 -16.9069 2.00000 46 -16.8487 2.00000 47 -16.7655 2.00000 48 -16.6905 2.00000 49 -16.5931 2.00000 50 -16.4087 2.00000 51 -16.0235 2.00000 52 -15.9574 2.00000 53 -15.8620 2.00000 54 -15.7564 2.00000 55 -15.6246 2.00000 56 -15.3647 2.00000 57 -15.2725 2.00000 58 -15.2528 2.00000 59 -15.0698 2.00000 60 -15.0065 2.00000 61 -14.9887 2.00000 62 -14.7837 2.00000 63 -14.7538 2.00000 64 -14.7248 2.00000 65 -14.4246 2.00000 66 -14.3397 2.00000 67 -14.2922 2.00000 68 -14.2203 2.00000 69 -14.1992 2.00000 70 -14.1775 2.00000 71 -14.0872 2.00000 72 -14.0324 2.00000 73 -13.9918 2.00000 74 -13.9702 2.00000 75 -13.9282 2.00000 76 -13.8709 2.00000 77 -13.7167 2.00000 78 -13.6517 2.00000 79 -13.4946 2.00000 80 -13.3905 2.00000 81 -13.0444 2.00000 82 -12.9237 2.00000 83 -12.8846 2.00000 84 -12.7871 2.00000 85 -12.6650 2.00000 86 -12.5655 2.00000 87 -12.5478 2.00000 88 -12.5095 2.00000 89 -12.4509 2.00000 90 -12.2894 2.00000 91 -12.1729 2.00000 92 -12.0019 2.00000 93 -11.9682 2.00000 94 -11.7466 2.00000 95 -11.6985 2.00000 96 -11.6226 2.00000 97 -11.4641 2.00000 98 -11.4519 2.00000 99 -11.3249 2.00000 100 -11.2103 2.00000 101 -11.1690 2.00000 102 -11.0740 2.00000 103 -11.0454 2.00000 104 -10.9936 2.00000 105 -10.9760 2.00000 106 -10.8996 2.00000 107 -10.8349 2.00000 108 -10.6920 2.00000 109 -10.6520 2.00000 110 -10.5735 2.00000 111 -10.5503 2.00000 112 -10.5334 2.00000 113 -10.4239 2.00000 114 -10.3798 2.00000 115 -10.3393 2.00000 116 -10.2697 2.00000 117 -10.2676 2.00000 118 -10.2044 2.00000 119 -10.1879 2.00000 120 -10.1056 2.00000 121 -10.0572 2.00000 122 -10.0067 2.00000 123 -9.9208 2.00000 124 -9.8030 2.00000 125 -9.7128 2.00000 126 -9.5745 2.00000 127 -9.4745 2.00000 128 -9.4181 2.00000 129 -9.3309 2.00000 130 -9.2201 2.00000 131 -9.1735 2.00000 132 -9.1165 2.00000 133 -9.0967 2.00000 134 -9.0432 2.00000 135 -8.9522 2.00000 136 -8.8620 2.00000 137 -8.8185 2.00000 138 -8.8011 2.00000 139 -8.7895 2.00000 140 -8.7089 2.00000 141 -8.6973 2.00000 142 -8.4685 2.00000 143 -8.4035 2.00000 144 -8.3525 2.00000 145 -8.2866 2.00000 146 -8.1421 2.00000 147 -8.1070 2.00000 148 -8.0816 2.00000 149 -8.0104 2.00000 150 -7.9026 2.00000 151 -7.8625 2.00000 152 -7.8441 2.00000 153 -7.7970 2.00000 154 -7.7836 2.00000 155 -7.7081 2.00000 156 -7.6699 2.00000 157 -7.6251 2.00000 158 -7.5752 2.00000 159 -7.5292 2.00000 160 -7.4233 2.00000 161 -7.3917 2.00000 162 -7.3454 2.00000 163 -7.2980 2.00000 164 -7.2160 2.00000 165 -7.1966 2.00000 166 -7.1603 2.00000 167 -7.1414 2.00000 168 -7.1227 2.00000 169 -7.1146 2.00000 170 -7.0975 2.00000 171 -7.0577 2.00000 172 -7.0346 2.00000 173 -7.0224 2.00000 174 -7.0030 2.00000 175 -6.9633 2.00000 176 -6.9363 2.00000 177 -6.9127 2.00000 178 -6.8885 2.00000 179 -6.8546 2.00000 180 -6.8210 2.00000 181 -6.8132 2.00000 182 -6.7971 2.00000 183 -6.7490 2.00000 184 -6.7404 2.00000 185 -6.6904 2.00000 186 -6.6868 2.00000 187 -6.6630 2.00000 188 -6.6381 2.00000 189 -6.5896 2.00000 190 -6.5724 2.00000 191 -6.5242 2.00000 192 -6.4796 2.00000 193 -6.4607 2.00000 194 -6.4409 2.00000 195 -6.3995 2.00000 196 -6.3829 2.00000 197 -6.3780 2.00000 198 -6.3565 2.00000 199 -6.3374 2.00000 200 -6.2965 2.00000 201 -6.2699 2.00000 202 -6.2269 2.00000 203 -6.1970 2.00000 204 -6.1816 2.00000 205 -6.1463 2.00000 206 -6.1282 2.00000 207 -6.1046 2.00000 208 -6.0980 2.00000 209 -6.0519 2.00000 210 -6.0251 2.00000 211 -6.0053 2.00000 212 -5.9946 2.00000 213 -5.9514 2.00000 214 -5.9447 2.00000 215 -5.9203 2.00000 216 -5.9054 2.00000 217 -5.8913 2.00000 218 -5.8697 2.00000 219 -5.8505 2.00000 220 -5.8298 2.00000 221 -5.7978 2.00000 222 -5.7696 2.00000 223 -5.7552 2.00000 224 -5.7132 2.00000 225 -5.6927 2.00000 226 -5.6818 2.00000 227 -5.6381 2.00000 228 -5.6175 2.00000 229 -5.5779 2.00000 230 -5.5529 2.00000 231 -5.5325 2.00000 232 -5.5205 2.00000 233 -5.5167 2.00000 234 -5.4617 2.00000 235 -5.4475 2.00000 236 -5.4005 2.00000 237 -5.3785 2.00000 238 -5.3574 2.00000 239 -5.3271 2.00000 240 -5.3078 2.00000 241 -5.2860 2.00000 242 -5.2567 2.00000 243 -5.2416 2.00000 244 -5.2079 2.00000 245 -5.1920 2.00000 246 -5.1795 2.00000 247 -5.1199 2.00000 248 -5.1021 2.00000 249 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.424 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575 total augmentation occupancy for first ion, spin component: 1 9.119 -4.353 -0.450 -0.034 -0.312 -0.105 -0.004 -0.069 -4.353 2.230 0.285 0.054 0.239 0.067 0.003 0.045 -0.450 0.285 1.889 -0.197 0.244 0.204 -0.039 0.034 -0.034 0.054 -0.197 1.397 0.210 -0.039 0.118 0.028 -0.312 0.239 0.244 0.210 1.525 0.034 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.7859866 -17.7356509 -19.7890829 2.3766233 -1.6798972 4.2059846 in kB -13.5562908 -11.5669103 -12.9061261 1.5499961 -1.0956023 2.7430765 external PRESSURE = -12.6764424 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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eV energy without entropy= -1428.6847831935 energy(sigma->0) = -1428.65197238 d Force = 0.6108818E-04[-0.281E-05, 0.125E-03] d Energy = 0.5840345E-04 0.268E-05 d Force = 0.4306817E-01[ 0.432E-01, 0.430E-01] d Ewald = 0.4306820E-01-0.366E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2128811E-03 (-0.1318691E-01) number of electron 692.0000087 magnetization augmentation part 29.5031627 magnetization free energy = -0.142863578660E+04 energy without entropy= -0.142868498132E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2453823E-03 (-0.2988501E-03) number of electron 692.0000087 magnetization augmentation part 29.5031560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9018 0.9018 free energy = -0.142863603198E+04 energy without entropy= -0.142868522678E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1641667E-04 (-0.7277872E-05) number of electron 692.0000087 magnetization augmentation part 29.5030787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4475 1.0005 1.8946 free energy = -0.142863601556E+04 energy without entropy= -0.142868518954E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 4) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.2451845E-05 (-0.3271448E-05) number of electron 692.0000087 magnetization augmentation part 29.5030787 magnetization free energy = -0.142863601311E+04 energy without entropy= -0.142868514684E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1529 2 -55.2411 3 -55.2584 4 -57.1711 5 -55.1052 6 -55.3081 7 -55.3242 8 -55.2087 9 -57.2498 10 -57.2698 11 -55.3631 12 -54.4462 13 -54.3262 14 -55.8762 15 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0.99494 5.77881 4.89146 Local -10882.73351-18589.63398-12222.73703 521.03365 -3336.09185 -1264.00621 n-local -1259.66440 -1258.43159 -1257.61924 -8.21616 0.13863 -5.17078 augment 137.10949 139.36415 140.84584 -0.35998 2.29451 0.24794 Kinetic 11611.28358 11698.71271 11662.33058 -16.89278 -80.61441 -75.29519 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.7742199 -17.7945827 -19.7969631 2.3878063 -1.7172562 4.1919408 in kB -13.5486168 -11.6053447 -12.9112654 1.5572894 -1.1199673 2.7339174 external PRESSURE = -12.6884089 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 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-.179E-03 -.403E-03 ----------------------------------------------------------------------------------------------- 0.957E+01 0.379E+01 0.597E+02 0.743E-12 0.190E-11 0.853E-12 -.960E+01 -.378E+01 -.596E+02 -.148E-01 -.201E-01 -.124E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61260 6.01786 11.87176 0.008532 0.005666 0.005191 0.30440 6.72121 12.47267 -0.000495 -0.002170 -0.000207 0.38797 7.99596 11.89397 -0.002489 -0.003000 -0.000905 12.77760 8.10822 10.86390 -0.000198 -0.002187 0.004697 1.30905 8.94243 12.32832 0.005302 -0.004727 0.002044 2.12105 8.53028 13.37873 0.002346 0.003800 0.007219 2.04822 7.24826 0.47165 -0.002698 -0.001217 -0.001398 1.14508 6.29134 0.02331 0.002817 0.001842 0.009526 2.89562 7.22262 1.69173 -0.008712 -0.002769 -0.012010 3.01265 9.36420 0.74991 -0.013872 -0.004475 -0.018255 3.65702 9.12454 3.11867 -0.002841 -0.007444 -0.004424 4.59331 10.14786 3.25323 0.004541 0.005027 0.005729 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-0.003319 0.001982 -0.001459 12.15035 0.20405 8.76210 0.001920 0.007013 -0.003687 11.78654 12.95758 7.67385 -0.004389 -0.000489 0.002029 11.45945 0.30621 10.06014 -0.008456 0.005142 0.001123 0.04462 1.49966 10.19603 -0.001996 -0.004428 -0.005614 11.92302 1.48151 12.21523 -0.002297 0.006039 -0.001412 10.57258 1.49503 12.61241 0.005276 -0.001349 -0.004398 10.20577 1.94294 0.40988 -0.003075 -0.001240 -0.004208 11.17589 2.41043 1.29790 -0.006633 0.003514 0.004667 12.52204 2.37519 0.92516 -0.006554 -0.001885 0.000093 12.89698 1.90314 13.14039 -0.008460 -0.002409 -0.000917 9.77840 3.40809 3.05892 0.004897 -0.004793 -0.002825 8.83000 4.05632 2.26031 0.000188 0.001141 -0.001994 7.76667 4.74132 2.85591 -0.000403 0.003414 0.003305 7.63939 4.78299 4.24302 -0.007801 0.000304 -0.001850 8.58289 4.11708 5.03885 -0.003832 0.007022 -0.006195 9.64056 3.43001 4.45547 -0.001674 0.001103 -0.003308 5.40539 5.41159 5.41269 -0.002715 0.007731 0.009868 5.13064 6.55518 6.35960 0.001644 -0.010477 -0.008315 6.24009 7.40922 6.34693 0.000269 0.002931 0.002058 7.18406 6.91662 5.32040 0.000328 -0.000784 -0.002128 6.38566 8.49411 7.20915 -0.000562 -0.001595 -0.000283 5.31579 8.70678 8.06716 -0.005833 0.002994 -0.000495 4.16220 7.92119 8.03017 -0.011315 0.002376 0.009285 4.03774 6.81240 7.18884 0.000849 0.003469 -0.001446 3.15904 8.55000 8.93762 -0.002612 0.001944 0.005188 5.11644 9.81145 9.03725 -0.009750 -0.002521 -0.005939 3.05234 10.84583 10.00582 0.015616 -0.011517 -0.004405 1.68820 11.00304 9.73670 0.008295 0.006221 0.006130 1.02325 12.17635 10.08575 -0.013771 0.002189 0.001823 1.72893 13.25689 10.62421 -0.008421 -0.003804 -0.005502 3.05876 13.05495 11.01086 -0.014757 0.009694 -0.000817 3.71309 11.85527 10.72784 -0.007680 0.010943 0.003726 1.49470 3.64990 10.04135 0.012638 0.005702 -0.010582 0.09293 3.07647 10.19651 -0.001952 -0.015535 -0.003113 12.56635 3.60931 9.21064 -0.004424 0.000792 -0.004924 12.96243 4.33171 8.13621 -0.009505 0.001362 -0.006514 0.90092 4.55272 7.85622 -0.004478 -0.005109 0.005226 1.85809 4.20007 8.74403 0.008519 -0.010959 0.001018 11.07951 5.90962 7.93333 0.006473 -0.011756 -0.002249 10.87236 7.03817 7.01944 -0.007246 0.008839 -0.000617 11.51519 6.75334 5.80577 -0.002335 -0.000194 -0.004247 12.29964 5.50497 5.98964 0.000390 0.000141 0.001787 11.38792 7.58114 4.69226 0.001656 -0.000363 -0.005795 10.63112 8.72896 4.90861 0.003979 -0.001569 -0.011491 10.10871 9.06021 6.16063 0.004538 -0.013415 0.005529 10.18752 8.22100 7.26028 0.000643 -0.000928 0.016180 9.33203 10.30957 6.03718 -0.000659 -0.007901 -0.004633 10.09973 9.71544 3.93054 -0.004964 0.006164 0.000406 8.61613 11.74611 4.15467 0.009694 -0.003970 0.004844 7.82269 11.63708 3.00816 0.003411 0.004242 0.008638 7.03400 12.71180 2.59452 0.003221 -0.000929 0.004995 7.04226 0.36151 3.34081 0.002564 -0.004524 0.000314 7.88191 0.48403 4.45397 -0.005106 -0.004528 -0.007384 8.66851 12.95751 4.85690 0.007346 0.001599 0.005530 5.59277 1.72622 1.94804 0.010232 -0.004734 0.001119 4.40874 2.46097 2.05974 0.009081 0.001948 0.010106 3.76322 2.87793 0.89828 0.010917 -0.003553 0.004724 4.27984 2.55628 13.11002 -0.013017 -0.001895 -0.007457 5.45975 1.81746 13.02211 -0.007115 0.003032 0.010056 6.13547 1.40867 0.70067 0.007134 -0.000947 0.003512 12.06776 6.91022 10.95866 0.008387 0.007109 -0.003387 3.39185 8.54287 1.84739 0.006391 0.003179 0.013594 6.18421 2.16004 8.84677 0.005528 0.016586 0.007091 8.41097 7.47528 12.34365 0.006453 -0.003425 -0.011296 13.38800 13.07860 4.39151 -0.001488 -0.000078 0.003750 12.28113 1.06036 10.89937 0.007563 0.002426 -0.001854 6.71702 5.66292 4.90303 -0.007199 0.003950 0.008516 3.75770 9.72100 9.47120 0.004496 -0.013586 -0.011807 12.04471 5.07210 7.33630 0.002073 -0.001787 0.015147 9.30774 10.62503 4.67482 0.009585 -0.010811 -0.010311 3.79290 11.17339 6.71861 0.001974 -0.015200 -0.021329 12.19450 4.89248 12.11244 -0.000339 -0.012488 0.009835 12.53105 9.01433 10.08060 -0.004453 -0.001623 -0.007966 3.09600 6.29322 2.45855 0.005822 0.007978 0.019700 3.31893 10.53714 0.60494 0.003780 -0.001363 0.008377 12.25044 11.52259 12.64240 -0.003319 -0.002158 -0.002417 7.76409 1.06438 10.19854 -0.002992 0.009271 0.006377 4.80121 3.83622 7.97759 -0.000759 -0.001857 -0.006862 9.76338 5.77741 13.27340 0.002864 0.007906 0.005559 6.50209 8.45192 11.36646 -0.003896 -0.006886 -0.005248 10.92479 2.79000 2.60957 0.001798 0.001078 -0.007486 11.94726 11.34802 5.04882 0.001942 0.002554 -0.001658 1.50567 1.26612 4.57384 0.003964 0.002648 -0.008150 10.35571 13.37074 10.31630 0.005506 0.006416 0.001891 2.26407 3.71156 11.00699 -0.003518 -0.005016 -0.007622 1.23297 1.01187 10.82832 -0.001630 -0.012905 -0.001584 4.70431 4.46413 5.12462 0.000621 0.000626 -0.002836 8.17978 7.47439 4.88019 0.009564 0.001808 -0.003163 2.02124 8.14824 9.15212 -0.011677 0.004560 0.003520 5.92873 10.65253 9.37497 -0.006041 -0.006308 -0.004434 6.21901 1.43722 3.14867 -0.004598 0.006620 -0.020877 10.52774 5.70151 9.01271 -0.002641 0.000788 -0.003195 13.04624 4.93982 5.21000 -0.010988 0.007305 -0.001807 8.77573 10.92744 6.94152 -0.000871 -0.001317 0.018885 10.24425 9.73804 2.72312 0.000978 -0.006730 0.006569 1.34985 9.94928 11.91796 -0.001216 -0.005121 -0.000894 1.05202 5.30469 0.47825 0.003884 0.005005 0.004987 5.22919 10.41184 2.41025 -0.010856 0.000546 0.015375 5.39447 11.68401 4.53787 -0.001756 -0.001295 0.001146 2.22497 9.28531 6.20369 0.004964 0.005891 -0.011815 2.07367 7.99911 4.08010 -0.000163 0.011294 -0.000512 6.50577 11.64627 6.71252 0.009692 -0.005792 -0.000018 7.52359 0.10015 7.73045 -0.011902 -0.007342 -0.003645 3.60936 1.73485 8.50338 -0.002033 -0.010914 -0.004229 2.58558 13.22585 7.49224 -0.006163 0.002601 0.000119 5.38086 6.21496 9.67209 0.007323 -0.001943 -0.005622 8.93547 3.32469 11.86626 -0.000132 0.008543 0.004440 10.28856 7.73127 0.76656 0.000512 0.007678 0.006674 12.02353 9.47843 0.85107 0.001604 0.002657 0.001695 10.14663 11.52773 11.03660 0.003850 -0.002556 -0.010413 8.41594 9.77260 10.91687 0.006827 -0.001261 0.002423 1.24315 11.89273 0.10356 0.002133 -0.000898 -0.001264 1.80971 12.59425 2.41923 -0.007644 -0.006777 -0.001778 11.07674 13.13576 3.24652 0.002755 -0.004780 -0.006520 10.51338 12.33758 0.97665 -0.004246 0.000896 -0.003051 1.47213 1.84028 7.60143 -0.000216 0.001715 -0.002520 10.92650 12.28615 7.70686 0.000841 0.001398 0.000780 9.80663 1.12109 11.93527 -0.002369 0.000276 0.001508 9.15753 1.90387 0.70455 -0.006315 0.002970 -0.002417 13.27983 2.69412 1.64277 -0.000099 0.000333 -0.003793 0.48507 1.86479 12.88735 -0.005512 -0.002408 -0.001843 8.95779 4.09355 1.18185 -0.002941 0.001791 -0.007448 7.05097 5.28024 2.23333 -0.003727 -0.002677 -0.002597 8.49573 4.16366 6.12703 0.000168 -0.002822 -0.007857 10.38986 2.92409 5.06590 0.005878 -0.003919 0.003186 7.25929 9.14569 7.21562 -0.002469 -0.003465 -0.004088 3.14286 6.19419 7.17511 -0.007412 -0.001958 -0.000659 1.11104 10.20118 9.28350 -0.010503 0.000630 -0.005266 13.42465 12.20191 9.92446 0.002303 -0.001629 0.000559 3.58968 0.31826 11.52542 0.009015 -0.001159 0.000394 4.75313 11.73386 11.01898 -0.009725 0.004196 -0.001013 13.23336 3.37951 11.20573 0.003802 -0.003299 0.006315 11.50911 3.44474 9.41580 0.007311 -0.002469 0.006156 1.17333 5.03439 6.91725 0.002217 0.004334 -0.014243 2.91126 4.41089 8.56249 0.000611 0.000038 -0.005997 11.81777 7.33173 3.72139 0.000464 -0.000290 0.005389 9.73549 8.46545 8.22221 0.006534 -0.007105 -0.002198 7.79858 10.69782 2.45595 -0.006950 0.005185 -0.001344 6.37924 12.59899 1.73122 0.009477 0.001093 0.011010 7.87202 1.42188 5.00551 0.004469 0.004916 0.005536 9.29884 13.04915 5.73984 -0.012224 0.000488 -0.013493 4.02782 2.71097 3.05119 0.003771 0.002189 -0.002083 2.84889 3.46767 0.98150 -0.000716 -0.000855 0.002223 5.87316 1.54150 12.05170 -0.007334 -0.005575 0.003818 7.06983 0.85476 0.61723 -0.006528 0.001106 0.001386 11.28498 6.65498 10.34744 0.007929 -0.000769 0.005607 3.75700 2.88382 12.21293 0.004493 -0.002426 0.011415 ----------------------------------------------------------------------------------- total drift: -0.041771 -0.013282 0.034400 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6360131111 eV energy without entropy= -1428.6851468388 energy(sigma->0) = -1428.65239102 d Force = 0.4269594E-03[ 0.241E-03, 0.613E-03] d Energy = 0.4461358E-03-0.192E-04 d Force =-0.7721940E+00[-0.772E+00,-0.772E+00] d Ewald =-0.7721941E+00 0.525E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000446 1 .order -0.000427 -0.000613 -0.000241 (g-gl).g = 0.229E-02 g.g = 0.225E-02 gl.gl = 0.256E-02 g(Force) = 0.225E-02 g(Stress)= 0.000E+00 ortho = 0.169E-04 gamma = 0.89596 trial = 0.27060 opt step = 0.44633 (harmonic = 0.44633) maximal distance =0.00206833 next E = -1428.636072 (d E = -0.00051) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2236386E-04 (-0.5543815E-02) number of electron 692.0000087 magnetization augmentation part 29.5032568 magnetization free energy = -0.142863603793E+04 energy without entropy= -0.142868515776E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.9990006E-04 (-0.1228237E-03) number of electron 692.0000087 magnetization augmentation part 29.5032414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9492 0.9492 free energy = -0.142863613783E+04 energy without entropy= -0.142868525456E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 3) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.6166578E-05 (-0.2991736E-05) number of electron 692.0000087 magnetization augmentation part 29.5032414 magnetization free energy = -0.142863613166E+04 energy without entropy= -0.142868523439E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1529 2 -55.2414 3 -55.2587 4 -57.1705 5 -55.1054 6 -55.3082 7 -55.3243 8 -55.2091 9 -57.2500 10 -57.2699 11 -55.3627 12 -54.4463 13 -54.3265 14 -55.8759 15 -54.3797 16 -54.4972 17 -55.6880 18 -54.2651 19 -54.3680 20 -55.4122 21 -54.4198 22 -54.2580 23 -57.4367 24 -55.5442 25 -55.5395 26 -57.4755 27 -55.4427 28 -55.5496 29 -55.5158 30 -55.3643 31 -57.4131 32 -57.4598 33 -55.3343 34 -54.1370 35 -54.0883 36 -55.4456 37 -53.8964 38 -54.1579 39 -55.5890 40 -54.1556 41 -54.3234 42 -55.2705 43 -54.2836 44 -54.1424 45 -57.3194 46 -55.3463 47 -55.4267 48 -57.3123 49 -55.2952 50 -55.4958 51 -55.2704 52 -55.2158 53 -56.9578 54 -57.5083 55 -55.3892 56 -54.2205 57 -54.3079 58 -55.7176 59 -54.1954 60 -54.2922 61 -55.9955 62 -54.4017 63 -54.5750 64 -55.4194 65 -54.6805 66 -54.5224 67 -57.2334 68 -55.4073 69 -55.4048 70 -57.2926 71 -55.2460 72 -55.3492 73 -55.3966 74 -55.3268 75 -57.3353 76 -57.1861 77 -55.3256 78 -54.1884 79 -54.2414 80 -55.7655 81 -54.1526 82 -54.2019 83 -56.4608 84 -55.0504 85 -55.0463 86 -56.0582 87 -55.1905 88 -54.6300 89 -57.8837 90 -55.6150 91 -55.6210 92 -57.7307 93 -55.4265 94 -55.4548 95 -55.4366 96 -55.4158 97 -57.3613 98 -57.3066 99 -55.4618 100 -54.5599 101 -54.4482 102 -55.8793 103 -54.3304 104 -54.5373 105 -55.4769 106 -53.8066 107 -53.8670 108 -53.6679 109 -53.9950 110 -54.0631 111 -70.2699 112 -70.6274 113 -70.9201 114 -70.8789 115 -70.6987 116 -70.5752 117 -70.6045 118 -70.7041 119 -71.1966 120 -70.8076 121 -77.2620 122 -75.8464 123 -75.8166 124 -75.9520 125 -76.0071 126 -76.8710 127 -76.1070 128 -76.1968 129 -76.1536 130 -76.1635 131 -77.3078 132 -76.0969 133 -75.9488 134 -75.5383 135 -75.7614 136 -77.1922 137 -75.8643 138 -76.0258 139 -76.0200 140 -75.8921 141 -77.1428 142 -76.7023 143 -76.4521 144 -76.0745 145 -75.9957 146 -37.9629 147 -38.1152 148 -37.6276 149 -37.6348 150 -37.7548 151 -37.7717 152 -37.4805 153 -37.5181 154 -37.7537 155 -37.6570 156 -38.4122 157 -38.2227 158 -37.2960 159 -37.4212 160 -36.9658 161 -37.2902 162 -37.3440 163 -37.4320 164 -37.5861 165 -37.4529 166 -38.2946 167 -38.1311 168 -37.2544 169 -37.7274 170 -37.4192 171 -37.4457 172 -37.6352 173 -37.7333 174 -38.0386 175 -37.8731 176 -38.1827 177 -38.2752 178 -37.2831 179 -37.6881 180 -37.3818 181 -37.2106 182 -37.8863 183 -38.1188 184 -38.1934 185 -37.7464 186 -38.3357 187 -38.3709 188 -37.7163 189 -37.7572 190 -37.6128 191 -37.8223 192 -36.8990 193 -37.0576 194 -37.3481 195 -37.5869 196 -39.8449 197 -36.8210 E-fermi : -0.4057 XC(G=0): -7.3479 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9908 2.00000 2 -22.6536 2.00000 3 -22.6502 2.00000 4 -22.6295 2.00000 5 -22.6128 2.00000 6 -22.5794 2.00000 7 -22.5590 2.00000 8 -22.5397 2.00000 9 -22.4686 2.00000 10 -22.4470 2.00000 11 -22.4042 2.00000 12 -22.4010 2.00000 13 -22.3535 2.00000 14 -22.2865 2.00000 15 -22.2269 2.00000 16 -22.1066 2.00000 17 -22.0932 2.00000 18 -21.9860 2.00000 19 -21.9360 2.00000 20 -21.9009 2.00000 21 -21.8871 2.00000 22 -21.8709 2.00000 23 -21.7954 2.00000 24 -21.7443 2.00000 25 -21.4943 2.00000 26 -20.2714 2.00000 27 -19.9557 2.00000 28 -19.8864 2.00000 29 -19.8761 2.00000 30 -19.7736 2.00000 31 -19.7350 2.00000 32 -19.7323 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0.007207 12.25050 11.52267 12.64228 -0.007082 -0.006083 -0.002422 7.76387 1.06420 10.19873 -0.007742 0.015346 0.005504 4.80139 3.83624 7.97746 0.000346 -0.002370 -0.006923 9.76363 5.77746 13.27329 0.006631 0.006780 0.007633 6.50291 8.45217 11.36581 -0.005654 -0.003197 -0.009811 10.92461 2.79018 2.60945 0.002797 0.000704 -0.008937 11.94706 11.34804 5.04867 0.001437 0.003804 -0.001945 1.50572 1.26587 4.57379 0.009228 0.006368 -0.010909 10.35554 13.37057 10.31621 0.012192 0.009159 -0.000706 2.26460 3.71111 11.00642 -0.006331 -0.008134 -0.012202 1.23254 1.01214 10.82831 0.007123 -0.026745 -0.000937 4.70428 4.46414 5.12459 -0.007816 -0.009620 -0.005577 8.17980 7.47417 4.88037 0.018597 0.007416 -0.005534 2.02101 8.14812 9.15185 -0.017652 0.002872 0.003744 5.92819 10.65278 9.37465 -0.008579 -0.003826 -0.004747 6.21956 1.43747 3.14872 -0.001686 0.002861 -0.023042 10.52793 5.70129 9.01291 -0.001998 0.001195 -0.004462 13.04618 4.93966 5.21004 -0.013136 0.008959 -0.001554 8.77560 10.92732 6.94147 -0.005559 0.003340 0.025005 10.24424 9.73794 2.72324 0.000155 -0.006395 0.007614 1.34994 9.94920 11.91787 -0.000915 -0.004748 -0.000635 1.05216 5.30466 0.47866 0.003433 0.002608 0.006340 5.22930 10.41210 2.41029 -0.011053 -0.000165 0.014704 5.39488 11.68440 4.53790 -0.006068 -0.006099 0.000440 2.22497 9.28601 6.20404 0.007053 0.006403 -0.015265 2.07346 7.99974 4.08030 -0.001125 0.010144 -0.000863 6.50586 11.64628 6.71251 0.008844 -0.005015 0.000914 7.52376 0.10022 7.73090 -0.006991 -0.007200 -0.003452 3.60957 1.73498 8.50375 -0.002724 -0.011158 -0.004711 2.58555 13.22599 7.49194 -0.003469 0.003365 0.000954 5.38125 6.21498 9.67158 0.007051 0.000199 -0.005109 8.93551 3.32472 11.86643 0.001191 0.006454 0.005176 10.28832 7.73129 0.76648 0.000785 0.009361 0.005905 12.02352 9.47848 0.85118 0.001346 0.002645 0.001819 10.14719 11.52765 11.03615 0.004378 -0.004935 -0.008152 8.41633 9.77266 10.91613 0.009408 -0.002063 0.005041 1.24302 11.89244 0.10348 0.001591 -0.000708 -0.001030 1.80968 12.59392 2.41925 -0.007896 -0.006774 -0.001937 11.07667 13.13572 3.24647 0.004204 -0.004938 -0.007397 10.51330 12.33750 0.97656 -0.004426 0.001386 -0.002477 1.47212 1.84025 7.60135 -0.005400 -0.001978 -0.001529 10.92639 12.28610 7.70662 -0.001598 -0.000422 0.001272 9.80664 1.12108 11.93500 -0.001142 0.000688 0.002385 9.15728 1.90407 0.70429 -0.003327 0.002678 -0.003780 13.27964 2.69418 1.64271 -0.000540 -0.000224 -0.004290 0.48498 1.86472 12.88738 -0.003716 -0.002392 -0.002105 8.95756 4.09379 1.18172 -0.003268 0.001496 -0.006963 7.05063 5.28037 2.23340 -0.003354 -0.002775 -0.002714 8.49565 4.16366 6.12701 0.000344 -0.002807 -0.008562 10.38986 2.92425 5.06572 0.005331 -0.003949 0.002894 7.25910 9.14570 7.21552 0.000115 -0.000821 -0.003425 3.14267 6.19419 7.17505 -0.009095 -0.004325 -0.001572 1.11087 10.20136 9.28315 -0.010936 -0.000879 -0.005491 13.42428 12.20215 9.92433 0.004912 -0.003402 0.000598 3.58941 0.31856 11.52519 0.009429 -0.002760 -0.000155 4.75301 11.73404 11.01876 -0.010580 0.003897 -0.001082 13.23363 3.37979 11.20555 0.002199 -0.003294 0.011976 11.50917 3.44481 9.41570 0.007964 -0.003038 0.007087 1.17332 5.03446 6.91689 -0.000229 0.001128 -0.008184 2.91142 4.41050 8.56189 -0.005056 -0.001318 -0.004098 11.81773 7.33176 3.72152 0.001062 -0.001177 0.005393 9.73560 8.46540 8.22238 0.003810 -0.005643 0.003584 7.79855 10.69762 2.45621 -0.007216 0.003424 -0.002642 6.37928 12.59904 1.73121 0.008246 0.000076 0.009209 7.87208 1.42199 5.00550 0.004918 0.003980 0.005632 9.29890 13.04909 5.74013 -0.013191 0.000512 -0.014876 4.02840 2.71091 3.05162 0.005788 0.001109 -0.004044 2.84903 3.46758 0.98207 0.000301 -0.001206 0.003221 5.87279 1.54098 12.05178 -0.007764 -0.005110 0.005010 7.06980 0.85436 0.61719 -0.006249 0.001258 0.001400 11.28501 6.65448 10.34755 0.014250 0.001769 0.010027 3.75691 2.88374 12.21334 0.004159 -0.002463 0.010978 ----------------------------------------------------------------------------------- total drift: -0.039399 -0.011863 0.018754 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6361316602 eV energy without entropy= -1428.6852343911 energy(sigma->0) = -1428.65249924 d Force = 0.1051726E-03[ 0.537E-04, 0.157E-03] d Energy = 0.1185492E-03-0.134E-04 d Force =-0.5014646E+00[-0.501E+00,-0.501E+00] d Ewald =-0.5014655E+00 0.863E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2627006E-03 (-0.8229188E-02) number of electron 692.0000087 magnetization augmentation part 29.5027430 magnetization free energy = -0.142863640053E+04 energy without entropy= -0.142868551712E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1418510E-03 (-0.1830901E-03) number of electron 692.0000087 magnetization augmentation part 29.5025814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 0.9740 free energy = -0.142863654238E+04 energy without entropy= -0.142868565007E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1018230E-04 (-0.5593736E-05) number of electron 692.0000087 magnetization augmentation part 29.5026292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4486 1.0139 1.8832 free energy = -0.142863653220E+04 energy without entropy= -0.142868564750E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 4) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.7440176E-06 (-0.1997241E-05) number of electron 692.0000087 magnetization augmentation part 29.5026292 magnetization free energy = -0.142863653145E+04 energy without entropy= -0.142868561660E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1532 2 -55.2429 3 -55.2603 4 -57.1714 5 -55.1071 6 -55.3102 7 -55.3261 8 -55.2103 9 -57.2489 10 -57.2695 11 -55.3608 12 -54.4442 13 -54.3242 14 -55.8751 15 -54.3775 16 -54.4957 17 -55.6883 18 -54.2660 19 -54.3685 20 -55.4129 21 -54.4205 22 -54.2593 23 -57.4366 24 -55.5441 25 -55.5394 26 -57.4755 27 -55.4426 28 -55.5499 29 -55.5158 30 -55.3638 31 -57.4135 32 -57.4597 33 -55.3347 34 -54.1373 35 -54.0884 36 -55.4457 37 -53.8961 38 -54.1580 39 -55.5891 40 -54.1556 41 -54.3232 42 -55.2705 43 -54.2834 44 -54.1424 45 -57.3190 46 -55.3467 47 -55.4273 48 -57.3123 49 -55.2957 50 -55.4958 51 -55.2703 52 -55.2158 53 -56.9581 54 -57.5079 55 -55.3886 56 -54.2200 57 -54.3076 58 -55.7174 59 -54.1951 60 -54.2918 61 -55.9959 62 -54.4020 63 -54.5751 64 -55.4200 65 -54.6810 66 -54.5231 67 -57.2331 68 -55.4080 69 -55.4055 70 -57.2929 71 -55.2467 72 -55.3501 73 -55.3971 74 -55.3273 75 -57.3357 76 -57.1872 77 -55.3275 78 -54.1901 79 -54.2424 80 -55.7669 81 -54.1543 82 -54.2039 83 -56.4604 84 -55.0497 85 -55.0455 86 -56.0575 87 -55.1908 88 -54.6294 89 -57.8833 90 -55.6151 91 -55.6210 92 -57.7312 93 -55.4261 94 -55.4545 95 -55.4369 96 -55.4152 97 -57.3616 98 -57.3068 99 -55.4628 100 -54.5606 101 -54.4487 102 -55.8794 103 -54.3311 104 -54.5377 105 -55.4760 106 -53.8054 107 -53.8667 108 -53.6673 109 -53.9947 110 -54.0617 111 -70.2730 112 -70.6270 113 -70.9197 114 -70.8810 115 -70.6986 116 -70.5742 117 -70.6062 118 -70.7065 119 -71.1967 120 -70.8091 121 -77.2633 122 -75.8440 123 -75.8159 124 -75.9490 125 -76.0059 126 -76.8709 127 -76.1081 128 -76.1965 129 -76.1527 130 -76.1630 131 -77.3096 132 -76.0966 133 -75.9473 134 -75.5399 135 -75.7623 136 -77.1937 137 -75.8617 138 -76.0247 139 -76.0185 140 -75.8935 141 -77.1426 142 -76.7013 143 -76.4535 144 -76.0728 145 -75.9962 146 -37.9643 147 -38.1164 148 -37.6277 149 -37.6357 150 -37.7580 151 -37.7706 152 -37.4795 153 -37.5180 154 -37.7553 155 -37.6567 156 -38.4130 157 -38.2238 158 -37.2946 159 -37.4215 160 -36.9657 161 -37.2887 162 -37.3438 163 -37.4319 164 -37.5865 165 -37.4521 166 -38.2950 167 -38.1316 168 -37.2541 169 -37.7263 170 -37.4189 171 -37.4452 172 -37.6346 173 -37.7323 174 -38.0389 175 -37.8723 176 -38.1831 177 -38.2728 178 -37.2810 179 -37.6906 180 -37.3827 181 -37.2121 182 -37.8841 183 -38.1198 184 -38.1897 185 -37.7466 186 -38.3366 187 -38.3726 188 -37.7153 189 -37.7584 190 -37.6107 191 -37.8258 192 -36.8998 193 -37.0550 194 -37.3468 195 -37.5881 196 -39.8458 197 -36.8244 E-fermi : -0.4056 XC(G=0): -7.3479 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9913 2.00000 2 -22.6559 2.00000 3 -22.6520 2.00000 4 -22.6304 2.00000 5 -22.6147 2.00000 6 -22.5787 2.00000 7 -22.5600 2.00000 8 -22.5387 2.00000 9 -22.4702 2.00000 10 -22.4457 2.00000 11 -22.4011 2.00000 12 -22.3975 2.00000 13 -22.3538 2.00000 14 -22.2875 2.00000 15 -22.2228 2.00000 16 -22.1083 2.00000 17 -22.0911 2.00000 18 -21.9840 2.00000 19 -21.9331 2.00000 20 -21.8958 2.00000 21 -21.8865 2.00000 22 -21.8655 2.00000 23 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-183.30860 2254.85162 1128.80797 Hartree 6035.54118 9704.16046 6518.09278 -308.35788 1151.24992 216.31477 E(xc) -2772.39099 -2774.00501 -2771.96704 0.99539 5.77914 4.89426 Local -10882.90761-18590.69105-12223.95846 518.47860 -3335.34309 -1265.53216 n-local -1259.64349 -1258.40056 -1257.60549 -8.21499 0.13446 -5.17964 augment 137.11192 139.36656 140.84172 -0.35918 2.29169 0.24591 Kinetic 11611.22933 11698.72880 11662.14929 -16.87912 -80.64913 -75.34416 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.8131561 -17.9464575 -19.7986414 2.3542271 -1.6853794 4.2069477 in kB -13.5740104 -11.7043950 -12.9123600 1.5353896 -1.0991777 2.7437046 external PRESSURE = -12.7302551 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal 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0.000276 0.003408 ----------------------------------------------------------------------------------- total drift: -0.038278 -0.017548 0.034797 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6365314521 eV energy without entropy= -1428.6856165989 energy(sigma->0) = -1428.65289317 d Force = 0.3873319E-03[ 0.213E-03, 0.562E-03] d Energy = 0.3997919E-03-0.125E-04 d Force =-0.6763922E+00[-0.677E+00,-0.676E+00] d Ewald =-0.6763918E+00-0.441E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000400 1 .order -0.000387 -0.000562 -0.000213 (g-gl).g = 0.133E-02 g.g = 0.166E-02 gl.gl = 0.225E-02 g(Force) = 0.166E-02 g(Stress)= 0.000E+00 ortho = 0.305E-03 gamma = 0.59308 trial = 0.30574 opt step = 0.49161 (harmonic = 0.49161) maximal distance =0.00130725 next E = -1428.636584 (d E = -0.00045) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2780741E-04 (-0.3069604E-02) number of electron 692.0000087 magnetization augmentation part 29.5023342 magnetization free energy = -0.142863656000E+04 energy without entropy= -0.142868569115E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.5547114E-04 (-0.7004099E-04) number of electron 692.0000087 magnetization augmentation part 29.5022513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9497 0.9497 free energy = -0.142863661547E+04 energy without entropy= -0.142868573863E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.4051944E-05 (-0.1764184E-05) number of electron 692.0000087 magnetization augmentation part 29.5022513 magnetization free energy = -0.142863661142E+04 energy without entropy= -0.142868574877E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1528 2 -55.2441 3 -55.2612 4 -57.1708 5 -55.1080 6 -55.3112 7 -55.3271 8 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12.96225 4.33136 8.13591 0.000288 -0.002520 0.000037 0.90068 4.55242 7.85572 0.011796 0.001616 -0.011107 1.85841 4.19916 8.74315 0.001453 -0.001989 -0.021885 11.07973 5.90890 7.93355 -0.001760 0.003381 0.001342 10.87227 7.03830 7.02001 0.009259 -0.018914 -0.001392 11.51523 6.75316 5.80614 -0.009384 0.006723 0.002698 12.29945 5.50470 5.98966 -0.009895 0.004390 0.014162 11.38805 7.58102 4.69263 -0.000604 0.002909 -0.003468 10.63137 8.72893 4.90877 -0.001429 -0.004981 0.011398 10.10890 9.05976 6.16131 0.001895 -0.001049 -0.010479 10.18766 8.22092 7.26133 0.007386 -0.000919 -0.009026 9.33187 10.30911 6.03723 -0.009736 -0.000308 0.030447 10.09952 9.71544 3.93092 0.008023 -0.012349 0.003478 8.61653 11.74580 4.15516 0.001161 0.006627 0.001125 7.82276 11.63682 3.00865 0.006599 -0.000450 0.009901 7.03424 12.71144 2.59458 0.010499 0.006601 0.015603 7.04304 0.36123 3.34087 -0.007691 0.007679 -0.005284 7.88224 0.48389 4.45409 0.005609 0.000693 0.007756 8.66903 12.95743 4.85758 -0.010532 -0.006376 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10.52821 5.70096 9.01314 -0.002740 -0.000274 -0.001386 13.04578 4.93961 5.21007 -0.003501 0.000468 -0.009998 8.77524 10.92718 6.94198 0.014683 -0.018709 -0.011971 10.24423 9.73763 2.72364 0.000498 -0.003662 -0.007472 1.35008 9.94895 11.91771 -0.000020 -0.003597 -0.000503 1.05247 5.30466 0.47949 0.003188 0.000590 0.008266 5.22923 10.41253 2.41070 -0.004109 0.001313 0.004148 5.39542 11.68490 4.53797 0.002870 0.004137 0.000189 2.22515 9.28732 6.20427 -0.007702 0.000958 0.001631 2.07308 8.00103 4.08061 -0.001699 0.008757 -0.001344 6.50622 11.64618 6.71250 0.001438 0.004312 0.005762 7.52388 0.10016 7.73158 -0.004133 -0.006233 -0.003486 3.60984 1.73493 8.50426 -0.005922 -0.004680 -0.002293 2.58541 13.22632 7.49146 0.008165 0.004662 0.001987 5.38206 6.21501 9.67061 0.004293 0.002866 -0.006012 8.93559 3.32492 11.86685 0.006574 0.001314 0.008517 10.28794 7.73154 0.76648 0.000416 0.014276 0.001197 12.02352 9.47864 0.85141 0.000254 0.001899 0.001976 10.14821 11.52742 11.03522 0.005469 -0.006712 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----------------------------------------------------------------------------------- total drift: -0.032741 -0.020250 0.016868 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6366114227 eV energy without entropy= -1428.6857487675 energy(sigma->0) = -1428.65299054 d Force = 0.7599038E-04[ 0.228E-04, 0.129E-03] d Energy = 0.7997062E-04-0.398E-05 d Force =-0.4115746E+00[-0.412E+00,-0.411E+00] d Ewald =-0.4115741E+00-0.474E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2301419E-03 (-0.6009395E-02) number of electron 692.0000087 magnetization augmentation part 29.5030401 magnetization free energy = -0.142863684562E+04 energy without entropy= -0.142868597300E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1015690E-03 (-0.1278753E-03) number of electron 692.0000087 magnetization augmentation part 29.5031958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9759 0.9759 free energy = -0.142863694719E+04 energy without entropy= -0.142868608465E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 3) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.5774964E-05 (-0.3316172E-05) number of electron 692.0000087 magnetization augmentation part 29.5031958 magnetization free energy = -0.142863694141E+04 energy without entropy= -0.142868609777E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1537 2 -55.2436 3 -55.2608 4 -57.1711 5 -55.1076 6 -55.3108 7 -55.3265 8 -55.2110 9 -57.2478 10 -57.2689 11 -55.3590 12 -54.4431 13 -54.3234 14 -55.8744 15 -54.3758 16 -54.4941 17 -55.6881 18 -54.2663 19 -54.3685 20 -55.4129 21 -54.4205 22 -54.2599 23 -57.4365 24 -55.5445 25 -55.5398 26 -57.4760 27 -55.4427 28 -55.5498 29 -55.5160 30 -55.3643 31 -57.4143 32 -57.4593 33 -55.3343 34 -54.1368 35 -54.0881 36 -55.4457 37 -53.8957 38 -54.1578 39 -55.5891 40 -54.1559 41 -54.3229 42 -55.2705 43 -54.2833 44 -54.1429 45 -57.3187 46 -55.3473 47 -55.4279 48 -57.3123 49 -55.2961 50 -55.4964 51 -55.2710 52 -55.2167 53 -56.9590 54 -57.5079 55 -55.3883 56 -54.2200 57 -54.3078 58 -55.7175 59 -54.1944 60 -54.2913 61 -55.9960 62 -54.4026 63 -54.5755 64 -55.4200 65 -54.6807 66 -54.5232 67 -57.2332 68 -55.4082 69 -55.4055 70 -57.2928 71 -55.2465 72 -55.3499 73 -55.3970 74 -55.3277 75 -57.3366 76 -57.1868 77 -55.3276 78 -54.1907 79 -54.2426 80 -55.7674 81 -54.1540 82 -54.2038 83 -56.4605 84 -55.0494 85 -55.0455 86 -56.0583 87 -55.1920 88 -54.6299 89 -57.8836 90 -55.6149 91 -55.6207 92 -57.7316 93 -55.4257 94 -55.4542 95 -55.4373 96 -55.4155 97 -57.3621 98 -57.3063 99 -55.4634 100 -54.5606 101 -54.4489 102 -55.8801 103 -54.3320 104 -54.5381 105 -55.4765 106 -53.8048 107 -53.8661 108 -53.6667 109 -53.9942 110 -54.0613 111 -70.2726 112 -70.6243 113 -70.9195 114 -70.8837 115 -70.6970 116 -70.5748 117 -70.6066 118 -70.7083 119 -71.1994 120 -70.8095 121 -77.2614 122 -75.8453 123 -75.8148 124 -75.9478 125 -76.0059 126 -76.8723 127 -76.1080 128 -76.1971 129 -76.1536 130 -76.1618 131 -77.3095 132 -76.0963 133 -75.9476 134 -75.5417 135 -75.7624 136 -77.1934 137 -75.8617 138 -76.0247 139 -76.0197 140 -75.8926 141 -77.1451 142 -76.7011 143 -76.4543 144 -76.0744 145 -75.9944 146 -37.9646 147 -38.1172 148 -37.6277 149 -37.6383 150 -37.7603 151 -37.7684 152 -37.4785 153 -37.5178 154 -37.7562 155 -37.6558 156 -38.4138 157 -38.2252 158 -37.2931 159 -37.4210 160 -36.9662 161 -37.2877 162 -37.3441 163 -37.4319 164 -37.5876 165 -37.4518 166 -38.2964 167 -38.1320 168 -37.2547 169 -37.7262 170 -37.4181 171 -37.4440 172 -37.6343 173 -37.7324 174 -38.0388 175 -37.8708 176 -38.1819 177 -38.2709 178 -37.2789 179 -37.6929 180 -37.3820 181 -37.2118 182 -37.8804 183 -38.1211 184 -38.1879 185 -37.7484 186 -38.3377 187 -38.3738 188 -37.7141 189 -37.7582 190 -37.6091 191 -37.8292 192 -36.9010 193 -37.0524 194 -37.3453 195 -37.5901 196 -39.8461 197 -36.8254 E-fermi : -0.4056 XC(G=0): -7.3479 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9923 2.00000 2 -22.6577 2.00000 3 -22.6526 2.00000 4 -22.6309 2.00000 5 -22.6160 2.00000 6 -22.5795 2.00000 7 -22.5646 2.00000 8 -22.5385 2.00000 9 -22.4706 2.00000 10 -22.4453 2.00000 11 -22.4009 2.00000 12 -22.3971 2.00000 13 -22.3550 2.00000 14 -22.2900 2.00000 15 -22.2228 2.00000 16 -22.1086 2.00000 17 -22.0910 2.00000 18 -21.9837 2.00000 19 -21.9330 2.00000 20 -21.8954 2.00000 21 -21.8871 2.00000 22 -21.8652 2.00000 23 -21.8004 2.00000 24 -21.7379 2.00000 25 -21.4984 2.00000 26 -20.2749 2.00000 27 -19.9568 2.00000 28 -19.8902 2.00000 29 -19.8769 2.00000 30 -19.7729 2.00000 31 -19.7330 2.00000 32 -19.7303 2.00000 33 -19.6950 2.00000 34 -19.6527 2.00000 35 -19.3815 2.00000 36 -18.1629 2.00000 37 -18.1048 2.00000 38 -17.9768 2.00000 39 -17.9325 2.00000 40 -17.7536 2.00000 41 -17.2819 2.00000 42 -17.1331 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13.27329 -0.002554 0.010530 0.001009 6.50477 8.45251 11.36379 0.001382 -0.010508 -0.008357 10.92426 2.79068 2.60879 -0.002114 0.002561 -0.001203 11.94660 11.34822 5.04820 -0.002895 0.000555 -0.000719 1.50602 1.26535 4.57334 -0.006183 -0.005478 0.004233 10.35542 13.37047 10.31603 -0.007829 0.003237 0.003762 2.26577 3.70965 11.00464 0.007618 -0.005192 0.004199 1.23181 1.01162 10.82824 0.002695 -0.014906 -0.002326 4.70406 4.46404 5.12438 0.004607 0.011478 0.003550 8.18039 7.47380 4.88069 -0.005251 -0.005451 0.003238 2.01980 8.14803 9.15136 -0.004197 0.008048 0.003855 5.92644 10.65323 9.37365 -0.004094 0.000850 -0.002808 6.22102 1.43803 3.14801 0.017771 -0.013828 0.004548 10.52832 5.70080 9.01323 -0.003364 -0.000692 -0.000431 13.04555 4.93959 5.20998 -0.006003 0.001858 -0.005645 8.77521 10.92694 6.94211 0.011023 -0.015016 -0.007085 10.24423 9.73744 2.72376 0.001014 -0.003781 -0.008343 1.35014 9.94879 11.91762 0.000496 -0.004803 0.000191 1.05265 5.30467 0.47999 0.002993 0.002957 0.007184 5.22915 10.41275 2.41094 -0.002011 0.001628 0.001334 5.39571 11.68518 4.53800 0.003779 0.005574 0.000388 2.22516 9.28797 6.20440 -0.008811 0.000961 0.004021 2.07288 8.00175 4.08075 -0.002505 0.007878 -0.000824 6.50641 11.64617 6.71256 0.000315 0.006860 0.007321 7.52390 0.10007 7.73187 -0.004840 -0.005297 -0.003214 3.60991 1.73485 8.50448 -0.005338 -0.003379 -0.002054 2.58543 13.22652 7.49124 0.010752 0.005218 0.002703 5.38250 6.21505 9.67007 0.003673 0.003523 -0.005847 8.93569 3.32504 11.86714 0.006147 0.000472 0.008265 10.28776 7.73180 0.76649 0.000062 0.013710 0.001177 12.02352 9.47873 0.85154 -0.002075 0.001379 0.000334 10.14877 11.52724 11.03471 0.005593 -0.006494 -0.004979 8.41777 9.77273 10.91455 0.012423 -0.002323 0.006113 1.24278 11.89170 0.10324 0.001506 0.000417 0.000641 1.80924 12.59279 2.41922 -0.005073 -0.005703 -0.001063 11.07669 13.13541 3.24603 0.001180 -0.001214 -0.002668 10.51293 12.33739 0.97625 0.000038 0.002740 0.000156 1.47183 1.84006 7.60109 -0.003969 -0.001206 -0.001430 10.92601 12.28592 7.70609 -0.001878 0.000422 0.002636 9.80663 1.12108 11.93443 -0.001949 0.000360 0.001672 9.15654 1.90467 0.70346 0.000386 0.001296 -0.006000 13.27914 2.69432 1.64238 -0.002366 -0.001412 -0.003949 0.48458 1.86444 12.88737 -0.006062 -0.001965 -0.000583 8.95685 4.09447 1.18113 -0.003649 0.000833 -0.000945 7.04966 5.28056 2.23346 -0.000855 -0.003585 -0.001870 8.49544 4.16357 6.12658 -0.000499 -0.001252 -0.006057 10.39003 2.92450 5.06536 -0.003572 0.001345 -0.002916 7.25864 9.14570 7.21514 -0.002731 -0.001166 -0.001729 3.14186 6.19403 7.17484 0.002196 0.003196 -0.001818 1.11001 10.20184 9.28208 0.000088 0.009113 0.002792 13.42353 12.20259 9.92399 -0.002302 -0.006149 -0.000971 3.58914 0.31914 11.52458 0.000965 -0.006649 -0.004235 4.75225 11.73467 11.01817 -0.006327 0.006166 0.002142 13.23442 3.38031 11.20558 0.005824 -0.009724 -0.000890 11.50961 3.44484 9.41577 -0.003643 -0.004464 0.009110 1.17323 5.03458 6.91581 -0.005726 -0.008750 0.010982 2.91162 4.40948 8.56023 0.000563 -0.000461 -0.005088 11.81772 7.33174 3.72203 0.005144 -0.003844 -0.003455 9.73598 8.46506 8.22308 -0.000769 -0.001934 0.012740 7.79815 10.69734 2.45675 -0.004997 0.008518 0.002881 6.37975 12.59915 1.73158 0.006901 -0.002555 0.006816 7.87245 1.42232 5.00565 0.004494 -0.010613 -0.003075 9.29858 13.04897 5.74036 0.001281 0.002463 0.004078 4.03010 2.71083 3.05258 0.003989 0.003705 0.005409 2.84948 3.46726 0.98362 0.010907 -0.006452 0.004761 5.87150 1.53948 12.05225 -0.009149 -0.002474 0.007548 7.06951 0.85336 0.61712 0.005469 -0.004234 -0.001955 11.28576 6.65335 10.34826 0.014478 0.003492 0.008284 3.75677 2.88348 12.21473 -0.006149 0.001582 -0.001119 ----------------------------------------------------------------------------------- total drift: -0.031184 -0.018097 0.016851 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6369414106 eV energy without entropy= -1428.6860977722 energy(sigma->0) = -1428.65332686 d Force = 0.3286315E-03[ 0.267E-03, 0.390E-03] d Energy = 0.3299879E-03-0.136E-05 d Force =-0.1574535E+01[-0.157E+01,-0.157E+01] d Ewald =-0.1574535E+01-0.311E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000330 1 .order -0.000329 -0.000390 -0.000267 (g-gl).g = 0.198E-02 g.g = 0.179E-02 gl.gl = 0.166E-02 g(Force) = 0.179E-02 g(Stress)= 0.000E+00 ortho = 0.123E-03 gamma = 1.19557 trial = 0.20179 opt step = 0.64195 (harmonic = 0.64195) maximal distance =0.00228436 next E = -1428.637232 (d E = -0.00062) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1684575E-03 (-0.2865766E-01) number of electron 692.0000088 magnetization augmentation part 29.5048944 magnetization free energy = -0.142863677873E+04 energy without entropy= -0.142868594029E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.4854079E-03 (-0.6125236E-03) number of electron 692.0000088 magnetization augmentation part 29.5051714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9642 0.9642 free energy = -0.142863726414E+04 energy without entropy= -0.142868643201E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.2801895E-04 (-0.1652153E-04) number of electron 692.0000088 magnetization augmentation part 29.5051594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4605 0.9966 1.9244 free energy = -0.142863723612E+04 energy without entropy= -0.142868645445E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 4) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1143882E-05 (-0.7342850E-05) number of electron 692.0000088 magnetization augmentation part 29.5051594 magnetization free energy = -0.142863723726E+04 energy without entropy= -0.142868643014E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1530 2 -55.2409 3 -55.2587 4 -57.1709 5 -55.1060 6 -55.3087 7 -55.3244 8 -55.2089 9 -57.2460 10 -57.2673 11 -55.3580 12 -54.4420 13 -54.3220 14 -55.8736 15 -54.3749 16 -54.4938 17 -55.6872 18 -54.2656 19 -54.3675 20 -55.4123 21 -54.4200 22 -54.2598 23 -57.4354 24 -55.5448 25 -55.5397 26 -57.4762 27 -55.4426 28 -55.5500 29 -55.5161 30 -55.3642 31 -57.4150 32 -57.4591 33 -55.3340 34 -54.1364 35 -54.0880 36 -55.4458 37 -53.8946 38 -54.1572 39 -55.5900 40 -54.1564 41 -54.3230 42 -55.2713 43 -54.2831 44 -54.1435 45 -57.3181 46 -55.3479 47 -55.4286 48 -57.3133 49 -55.2969 50 -55.4974 51 -55.2717 52 -55.2173 53 -56.9594 54 -57.5082 55 -55.3883 56 -54.2195 57 -54.3073 58 -55.7173 59 -54.1943 60 -54.2914 61 -55.9963 62 -54.4030 63 -54.5754 64 -55.4197 65 -54.6808 66 -54.5240 67 -57.2323 68 -55.4073 69 -55.4050 70 -57.2933 71 -55.2468 72 -55.3492 73 -55.3961 74 -55.3271 75 -57.3352 76 -57.1850 77 -55.3258 78 -54.1893 79 -54.2398 80 -55.7651 81 -54.1520 82 -54.2026 83 -56.4630 84 -55.0520 85 -55.0465 86 -56.0596 87 -55.1939 88 -54.6308 89 -57.8837 90 -55.6148 91 -55.6207 92 -57.7323 93 -55.4253 94 -55.4538 95 -55.4373 96 -55.4154 97 -57.3633 98 -57.3050 99 -55.4623 100 -54.5599 101 -54.4479 102 -55.8792 103 -54.3313 104 -54.5372 105 -55.4754 106 -53.8035 107 -53.8656 108 -53.6657 109 -53.9933 110 -54.0595 111 -70.2713 112 -70.6214 113 -70.9191 114 -70.8848 115 -70.6964 116 -70.5766 117 -70.6052 118 -70.7065 119 -71.2012 120 -70.8081 121 -77.2623 122 -75.8476 123 -75.8182 124 -75.9489 125 -76.0065 126 -76.8735 127 -76.1059 128 -76.1975 129 -76.1535 130 -76.1639 131 -77.3116 132 -76.0951 133 -75.9513 134 -75.5395 135 -75.7645 136 -77.1940 137 -75.8633 138 -76.0272 139 -76.0175 140 -75.8933 141 -77.1465 142 -76.7004 143 -76.4541 144 -76.0778 145 -75.9936 146 -37.9634 147 -38.1153 148 -37.6280 149 -37.6396 150 -37.7620 151 -37.7690 152 -37.4777 153 -37.5153 154 -37.7556 155 -37.6553 156 -38.4149 157 -38.2254 158 -37.2924 159 -37.4191 160 -36.9657 161 -37.2867 162 -37.3446 163 -37.4333 164 -37.5894 165 -37.4514 166 -38.3002 167 -38.1313 168 -37.2541 169 -37.7258 170 -37.4186 171 -37.4434 172 -37.6332 173 -37.7312 174 -38.0386 175 -37.8699 176 -38.1808 177 -38.2683 178 -37.2753 179 -37.6915 180 -37.3799 181 -37.2109 182 -37.8778 183 -38.1233 184 -38.1877 185 -37.7513 186 -38.3396 187 -38.3730 188 -37.7126 189 -37.7574 190 -37.6073 191 -37.8302 192 -36.9014 193 -37.0523 194 -37.3448 195 -37.5907 196 -39.8466 197 -36.8259 E-fermi : -0.4054 XC(G=0): -7.3477 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9930 2.00000 2 -22.6596 2.00000 3 -22.6540 2.00000 4 -22.6304 2.00000 5 -22.6182 2.00000 6 -22.5821 2.00000 7 -22.5704 2.00000 8 -22.5394 2.00000 9 -22.4693 2.00000 10 -22.4464 2.00000 11 -22.4043 2.00000 12 -22.4002 2.00000 13 -22.3559 2.00000 14 -22.2937 2.00000 15 -22.2278 2.00000 16 -22.1064 2.00000 17 -22.0936 2.00000 18 -21.9860 2.00000 19 -21.9370 2.00000 20 -21.9005 2.00000 21 -21.8884 2.00000 22 -21.8711 2.00000 23 -21.7977 2.00000 24 -21.7456 2.00000 25 -21.4995 2.00000 26 -20.2780 2.00000 27 -19.9565 2.00000 28 -19.8928 2.00000 29 -19.8760 2.00000 30 -19.7734 2.00000 31 -19.7343 2.00000 32 -19.7288 2.00000 33 -19.6956 2.00000 34 -19.6526 2.00000 35 -19.3820 2.00000 36 -18.1637 2.00000 37 -18.1057 2.00000 38 -17.9778 2.00000 39 -17.9313 2.00000 40 -17.7526 2.00000 41 -17.2826 2.00000 42 -17.1326 2.00000 43 -17.1164 2.00000 44 -16.9786 2.00000 45 -16.9053 2.00000 46 -16.8467 2.00000 47 -16.7645 2.00000 48 -16.6896 2.00000 49 -16.5920 2.00000 50 -16.4075 2.00000 51 -16.0225 2.00000 52 -15.9569 2.00000 53 -15.8617 2.00000 54 -15.7560 2.00000 55 -15.6218 2.00000 56 -15.3648 2.00000 57 -15.2732 2.00000 58 -15.2558 2.00000 59 -15.0686 2.00000 60 -15.0098 2.00000 61 -14.9910 2.00000 62 -14.7851 2.00000 63 -14.7554 2.00000 64 -14.7251 2.00000 65 -14.4241 2.00000 66 -14.3399 2.00000 67 -14.2896 2.00000 68 -14.2193 2.00000 69 -14.1982 2.00000 70 -14.1780 2.00000 71 -14.0876 2.00000 72 -14.0313 2.00000 73 -13.9913 2.00000 74 -13.9693 2.00000 75 -13.9268 2.00000 76 -13.8687 2.00000 77 -13.7155 2.00000 78 -13.6501 2.00000 79 -13.4939 2.00000 80 -13.3897 2.00000 81 -13.0450 2.00000 82 -12.9228 2.00000 83 -12.8829 2.00000 84 -12.7897 2.00000 85 -12.6645 2.00000 86 -12.5654 2.00000 87 -12.5504 2.00000 88 -12.5093 2.00000 89 -12.4497 2.00000 90 -12.2890 2.00000 91 -12.1741 2.00000 92 -12.0029 2.00000 93 -11.9732 2.00000 94 -11.7405 2.00000 95 -11.7032 2.00000 96 -11.6220 2.00000 97 -11.4651 2.00000 98 -11.4507 2.00000 99 -11.3280 2.00000 100 -11.2130 2.00000 101 -11.1681 2.00000 102 -11.0733 2.00000 103 -11.0448 2.00000 104 -10.9951 2.00000 105 -10.9745 2.00000 106 -10.8992 2.00000 107 -10.8355 2.00000 108 -10.6940 2.00000 109 -10.6524 2.00000 110 -10.5716 2.00000 111 -10.5500 2.00000 112 -10.5333 2.00000 113 -10.4223 2.00000 114 -10.3801 2.00000 115 -10.3365 2.00000 116 -10.2705 2.00000 117 -10.2677 2.00000 118 -10.2052 2.00000 119 -10.1876 2.00000 120 -10.1061 2.00000 121 -10.0571 2.00000 122 -10.0067 2.00000 123 -9.9207 2.00000 124 -9.8024 2.00000 125 -9.7126 2.00000 126 -9.5738 2.00000 127 -9.4736 2.00000 128 -9.4195 2.00000 129 -9.3303 2.00000 130 -9.2194 2.00000 131 -9.1734 2.00000 132 -9.1162 2.00000 133 -9.0953 2.00000 134 -9.0436 2.00000 135 -8.9534 2.00000 136 -8.8622 2.00000 137 -8.8190 2.00000 138 -8.8029 2.00000 139 -8.7889 2.00000 140 -8.7096 2.00000 141 -8.6966 2.00000 142 -8.4672 2.00000 143 -8.4021 2.00000 144 -8.3511 2.00000 145 -8.2861 2.00000 146 -8.1415 2.00000 147 -8.1066 2.00000 148 -8.0814 2.00000 149 -8.0109 2.00000 150 -7.9032 2.00000 151 -7.8633 2.00000 152 -7.8453 2.00000 153 -7.7978 2.00000 154 -7.7833 2.00000 155 -7.7096 2.00000 156 -7.6697 2.00000 157 -7.6263 2.00000 158 -7.5759 2.00000 159 -7.5292 2.00000 160 -7.4245 2.00000 161 -7.3916 2.00000 162 -7.3444 2.00000 163 -7.2984 2.00000 164 -7.2160 2.00000 165 -7.1966 2.00000 166 -7.1597 2.00000 167 -7.1422 2.00000 168 -7.1229 2.00000 169 -7.1172 2.00000 170 -7.1007 2.00000 171 -7.0577 2.00000 172 -7.0347 2.00000 173 -7.0226 2.00000 174 -7.0043 2.00000 175 -6.9634 2.00000 176 -6.9362 2.00000 177 -6.9134 2.00000 178 -6.8901 2.00000 179 -6.8552 2.00000 180 -6.8222 2.00000 181 -6.8145 2.00000 182 -6.7971 2.00000 183 -6.7494 2.00000 184 -6.7414 2.00000 185 -6.6904 2.00000 186 -6.6869 2.00000 187 -6.6624 2.00000 188 -6.6378 2.00000 189 -6.5904 2.00000 190 -6.5720 2.00000 191 -6.5246 2.00000 192 -6.4785 2.00000 193 -6.4603 2.00000 194 -6.4408 2.00000 195 -6.3999 2.00000 196 -6.3824 2.00000 197 -6.3786 2.00000 198 -6.3560 2.00000 199 -6.3372 2.00000 200 -6.2963 2.00000 201 -6.2692 2.00000 202 -6.2261 2.00000 203 -6.1965 2.00000 204 -6.1816 2.00000 205 -6.1461 2.00000 206 -6.1293 2.00000 207 -6.1051 2.00000 208 -6.0977 2.00000 209 -6.0524 2.00000 210 -6.0245 2.00000 211 -6.0056 2.00000 212 -5.9944 2.00000 213 -5.9518 2.00000 214 -5.9445 2.00000 215 -5.9199 2.00000 216 -5.9063 2.00000 217 -5.8909 2.00000 218 -5.8695 2.00000 219 -5.8519 2.00000 220 -5.8299 2.00000 221 -5.7975 2.00000 222 -5.7694 2.00000 223 -5.7548 2.00000 224 -5.7130 2.00000 225 -5.6923 2.00000 226 -5.6830 2.00000 227 -5.6380 2.00000 228 -5.6171 2.00000 229 -5.5785 2.00000 230 -5.5531 2.00000 231 -5.5332 2.00000 232 -5.5204 2.00000 233 -5.5168 2.00000 234 -5.4614 2.00000 235 -5.4480 2.00000 236 -5.4008 2.00000 237 -5.3796 2.00000 238 -5.3576 2.00000 239 -5.3280 2.00000 240 -5.3092 2.00000 241 -5.2868 2.00000 242 -5.2571 2.00000 243 -5.2417 2.00000 244 -5.2076 2.00000 245 -5.1920 2.00000 246 -5.1802 2.00000 247 -5.1209 2.00000 248 -5.1034 2.00000 249 -5.0933 2.00000 250 -5.0794 2.00000 251 -5.0567 2.00000 252 -5.0118 2.00000 253 -4.9804 2.00000 254 -4.9648 2.00000 255 -4.9411 2.00000 256 -4.9216 2.00000 257 -4.8548 2.00000 258 -4.8426 2.00000 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3787.02399 171.87025 -2981.07951 -180.62285 2253.61964 1130.63449 Hartree 6035.90377 9707.61228 6519.49504 -306.50193 1150.15312 217.35239 E(xc) -2772.44959 -2774.05117 -2772.01236 0.99853 5.77792 4.89790 Local -10882.07958-18598.65716-12227.24797 514.02005 -3332.93693 -1268.30177 n-local -1259.71993 -1258.49080 -1257.69264 -8.22765 0.13110 -5.19190 augment 137.12760 139.37058 140.83810 -0.35991 2.28730 0.24046 Kinetic 11611.73536 11699.00548 11662.26622 -16.90895 -80.61880 -75.36327 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6919818 -17.5261470 -19.6187315 2.3972876 -1.5866555 4.2682890 in kB -13.4949824 -11.4302752 -12.7950256 1.5634730 -1.0347916 2.7837104 external PRESSURE = -12.5734277 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.501E+02 -.122E+02 -.773E+02 0.536E+02 0.134E+02 0.795E+02 -.353E+01 -.116E+01 -.226E+01 -.869E-03 -.438E-02 0.110E-02 -.570E+02 0.716E+02 -.957E+02 0.575E+02 -.723E+02 0.963E+02 -.518E+00 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1986914E-03 (-0.5610075E-02) number of electron 692.0000088 magnetization augmentation part 29.5054188 magnetization free energy = -0.142863743481E+04 energy without entropy= -0.142868667022E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.9873570E-04 (-0.1219375E-03) number of electron 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0.53192 5.07612 -0.014236 -0.018245 -0.008965 0.60787 1.17714 7.63238 -0.011155 -0.007266 0.009263 13.30999 0.97254 8.78219 0.006532 0.004262 -0.013352 12.14894 0.20457 8.76097 -0.001647 0.007478 0.007782 11.78552 12.95742 7.67320 -0.006671 -0.003347 -0.001866 11.45832 0.30687 10.05924 -0.008936 -0.002940 0.001440 0.04361 1.49943 10.19501 0.003680 -0.001927 0.004483 11.92267 1.48177 12.21412 -0.012058 -0.000424 0.007015 10.57232 1.49483 12.61120 -0.005183 0.006589 0.001932 10.20447 1.94315 0.40846 -0.003761 0.001490 -0.004678 11.17415 2.41091 1.29694 0.003325 -0.001829 -0.005693 12.52046 2.37482 0.92483 0.000646 -0.001587 -0.009271 12.89582 1.90257 13.14020 0.001776 0.001759 -0.001781 9.77724 3.40847 3.05770 -0.003611 0.003725 0.001743 8.82853 4.05711 2.25934 -0.005429 0.006138 0.000109 7.76508 4.74205 2.85569 -0.000939 -0.004273 -0.004858 7.63727 4.78310 4.24285 0.007605 -0.000061 -0.006927 8.58181 4.11771 5.03783 0.006470 -0.009155 -0.003470 9.63972 3.43031 4.45444 -0.001845 0.004344 -0.001068 5.40412 5.41205 5.41305 0.011581 0.010434 -0.004856 5.12947 6.55521 6.35885 -0.007666 0.014142 0.014919 6.23904 7.40966 6.34658 -0.002070 -0.005599 -0.003573 7.18397 6.91678 5.32033 -0.015922 -0.004489 0.011931 6.38408 8.49425 7.20901 -0.005940 0.003403 0.000661 5.31356 8.70680 8.06681 0.009750 -0.012527 -0.018613 4.16032 7.92064 8.03046 -0.007066 -0.002635 -0.006367 4.03637 6.81243 7.18829 -0.008261 -0.011983 -0.004083 3.15663 8.54926 8.93745 0.002316 0.000021 -0.006630 5.11355 9.81127 9.03547 -0.003134 0.000944 0.001605 3.05175 10.84554 10.00510 -0.025818 0.012888 -0.000689 1.68728 11.00359 9.73598 -0.010081 -0.008657 -0.006225 1.02114 12.17660 10.08516 0.003230 -0.016921 -0.006691 1.72652 13.25700 10.62312 0.014641 -0.003976 0.005572 3.05652 13.05637 11.00969 0.010120 -0.015599 -0.000139 3.71121 11.85651 10.72714 -0.004949 -0.005280 -0.006943 1.49651 3.64842 10.03827 -0.006080 -0.024250 0.004333 0.09355 3.07548 10.19553 0.007192 0.020560 0.010347 12.56669 3.60918 9.21031 0.008225 -0.008016 0.002542 12.96201 4.33087 8.13533 0.023025 -0.002971 0.005533 0.90085 4.55204 7.85458 -0.004315 -0.002503 -0.015733 1.85902 4.19777 8.74094 -0.008689 0.001110 -0.012586 11.07996 5.90803 7.93390 -0.011678 0.015977 0.004910 10.87246 7.03774 7.02072 0.003598 -0.007158 -0.001293 11.51482 6.75323 5.80663 0.002733 -0.008698 0.004068 12.29887 5.50445 5.99027 -0.003650 0.003990 -0.012493 11.38818 7.58102 4.69290 0.000851 -0.007450 0.010781 10.63170 8.72856 4.90936 -0.008320 0.004315 0.006812 10.10924 9.05903 6.16185 -0.005766 0.004559 0.005675 10.18827 8.22068 7.26233 0.002044 -0.005385 -0.006448 9.33147 10.30811 6.03833 0.011528 -0.006527 -0.017045 10.09959 9.71492 3.93150 0.005159 -0.008662 -0.003800 8.61717 11.74559 4.15581 -0.000177 -0.010087 -0.003498 7.82323 11.63654 3.00988 -0.005719 -0.001543 -0.011388 7.03510 12.71133 2.59548 0.003189 -0.001642 -0.000205 7.04380 0.36119 3.34082 0.013052 0.005504 0.012589 7.88278 0.48369 4.45442 0.002572 0.005358 0.003796 8.66934 12.95708 4.85768 -0.008820 0.007967 -0.005098 5.59571 1.72581 1.94864 -0.012010 0.011322 -0.013164 4.41224 2.46102 2.06225 0.001743 0.004645 -0.007131 3.76516 2.87756 0.90164 -0.009248 0.004117 0.006332 4.27905 2.55515 13.11262 0.007240 -0.004461 0.003686 5.45852 1.81590 13.02365 0.000278 -0.006707 -0.002419 6.13635 1.40737 0.70098 -0.009134 0.001664 -0.001108 12.07020 6.90823 10.95934 0.001962 -0.015738 0.008927 3.39123 8.54382 1.84892 0.004616 0.015966 0.015456 6.18422 2.16118 8.84868 0.005931 -0.002173 -0.002911 8.41230 7.47528 12.34253 0.002102 0.003255 -0.013192 13.38744 13.07821 4.39127 0.001773 0.003725 -0.003491 12.28064 1.06060 10.89835 -0.008106 0.001130 -0.003081 6.71563 5.66342 4.90347 0.012466 -0.000938 -0.005566 3.75578 9.71990 9.47002 -0.012496 0.018154 0.014601 12.04403 5.07070 7.33684 0.004378 0.007530 -0.019183 9.30770 10.62369 4.67516 0.000020 0.001173 0.033649 3.79584 11.17445 6.71829 -0.004749 0.008696 0.014068 12.19704 4.89130 12.11588 -0.004951 -0.015183 0.006054 12.53107 9.01227 10.08112 -0.003087 0.008605 -0.009672 3.09454 6.29594 2.46284 0.000783 -0.010170 0.019367 3.31913 10.53715 0.60618 0.000357 0.014810 -0.003780 12.25031 11.52267 12.64167 0.015952 0.011135 0.009801 7.76233 1.06431 10.20065 -0.004701 0.013790 0.010553 4.80250 3.83614 7.97619 0.004869 0.006940 -0.000571 9.76522 5.77874 13.27333 0.000792 0.005652 0.003557 6.50673 8.45255 11.36152 -0.006140 0.002651 -0.010898 10.92385 2.79126 2.60808 -0.006420 0.002393 0.002003 11.94605 11.34842 5.04771 -0.003053 0.002285 0.001846 1.50614 1.26464 4.57301 0.007448 0.007194 0.000081 10.35507 13.37044 10.31594 0.006863 0.011569 -0.000073 2.26715 3.70801 11.00292 0.002612 -0.002863 -0.005999 1.23118 1.01062 10.82811 -0.017692 0.019463 -0.004058 4.70400 4.46429 5.12426 -0.013315 -0.010092 -0.001531 8.18083 7.47328 4.88110 0.003309 0.000435 -0.001688 2.01844 8.14815 9.15096 -0.009684 0.002889 0.005171 5.92452 10.65367 9.37256 0.008303 0.006802 -0.002709 6.22298 1.43825 3.14734 0.014412 -0.005374 0.019186 10.52863 5.70028 9.01355 -0.005216 -0.002096 0.003554 13.04474 4.93956 5.20977 -0.009892 0.003579 0.002975 8.77512 10.92615 6.94257 0.001217 -0.006006 0.006930 10.24424 9.73683 2.72409 0.001564 -0.004451 -0.003299 1.35035 9.94826 11.91736 0.001883 -0.007591 0.001858 1.05324 5.30474 0.48155 0.001911 0.009392 0.003871 5.22893 10.41347 2.41167 0.003194 0.002390 -0.005173 5.39667 11.68613 4.53810 0.001410 0.004100 0.000790 2.22513 9.29000 6.20486 -0.006008 0.003048 0.003988 2.07223 8.00403 4.08118 -0.004990 0.005281 0.000844 6.50700 11.64623 6.71280 -0.001293 0.011932 0.010922 7.52392 0.09978 7.73279 -0.002264 -0.002256 -0.001823 3.61012 1.73462 8.50518 -0.003129 -0.001057 -0.002077 2.58558 13.22720 7.49060 0.016899 0.006516 0.004897 5.38389 6.21522 9.66837 0.003616 0.005146 -0.003526 8.93604 3.32538 11.86808 0.002200 -0.000654 0.005802 10.28719 7.73270 0.76654 -0.000982 0.010568 0.002356 12.02349 9.47903 0.85193 -0.009429 -0.000053 -0.005039 10.15053 11.52664 11.03310 0.005856 -0.007299 -0.003133 8.41957 9.77274 10.91309 0.009714 -0.003100 0.002014 1.24257 11.89095 0.10302 0.001337 0.000956 0.001185 1.80865 12.59148 2.41916 0.003731 -0.004611 0.000555 11.07675 13.13504 3.24549 -0.005289 0.003173 0.002908 10.51254 12.33734 0.97592 0.004094 0.003154 0.000752 1.47141 1.83981 7.60078 0.003663 0.003426 -0.001761 10.92556 12.28575 7.70562 0.002199 0.004539 0.003165 9.80657 1.12110 11.93390 -0.005364 -0.000765 -0.000243 9.15579 1.90533 0.70244 -0.000353 0.000011 -0.005713 13.27857 2.69443 1.64192 -0.004715 -0.002252 -0.002449 0.48400 1.86410 12.88734 -0.005734 -0.001519 0.001102 8.95603 4.09519 1.18048 -0.003584 0.000010 0.006766 7.04863 5.28066 2.23347 0.001002 -0.003763 -0.002462 8.49521 4.16343 6.12597 -0.001315 0.000246 -0.002958 10.39012 2.92478 5.06492 -0.009932 0.005002 -0.006556 7.25811 9.14568 7.21470 -0.011944 -0.004748 0.001581 3.14107 6.19394 7.17457 0.007921 0.006738 -0.001975 1.10912 10.20256 9.28105 0.005301 0.010575 0.006356 13.42268 12.20289 9.92363 0.001406 -0.008668 -0.000858 3.58891 0.31958 11.52385 -0.007394 -0.008985 -0.007307 4.75129 11.73548 11.01762 -0.003133 0.007178 0.004113 13.23538 3.38060 11.20562 0.010975 -0.015840 -0.018063 11.50998 3.44475 9.41610 -0.007847 -0.003966 0.008197 1.17299 5.03449 6.91499 -0.005700 -0.007983 0.009080 2.91182 4.40842 8.55839 0.007717 0.000353 -0.007131 11.81783 7.33163 3.72247 0.007150 -0.005058 -0.008251 9.73635 8.46465 8.22414 0.002923 -0.001853 0.003817 7.79761 10.69726 2.45737 -0.002320 0.008846 0.006178 6.38040 12.59919 1.73214 0.008745 -0.004477 0.008549 7.87294 1.42241 5.00573 0.005323 -0.014765 -0.003660 9.29826 13.04891 5.74068 0.004445 0.001797 0.006289 4.03195 2.71085 3.05371 0.005609 0.004255 0.006197 2.85023 3.46675 0.98534 0.007090 -0.002325 0.006825 5.86993 1.53787 12.05294 -0.007661 -0.001627 0.001729 7.06936 0.85223 0.61700 0.007907 -0.004507 -0.004281 11.28693 6.65229 10.34923 0.004880 0.001272 0.000670 3.75647 2.88326 12.21613 -0.007553 -0.000904 0.001745 ----------------------------------------------------------------------------------- total drift: -0.027222 -0.013206 0.007587 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6375285064 eV energy without entropy= -1428.6867816098 energy(sigma->0) = -1428.65394621 d Force = 0.2698676E-03[ 0.250E-03, 0.290E-03] d Energy = 0.2912455E-03-0.214E-04 d Force =-0.1278994E+01[-0.128E+01,-0.128E+01] d Ewald =-0.1278995E+01 0.787E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000291 1 .order -0.000270 -0.000290 -0.000250 (g-gl).g = 0.256E-02 g.g = 0.255E-02 gl.gl = 0.179E-02 g(Force) = 0.255E-02 g(Stress)= 0.000E+00 ortho =-0.245E-03 gamma = 1.43450 trial = 0.13178 opt step = 0.52713 (harmonic = 0.94112) maximal distance =0.00287835 next E = -1428.638273 (d E = -0.00104) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4471621E-03 (-0.4998243E-01) number of electron 692.0000090 magnetization augmentation part 29.5060644 magnetization free energy = -0.142863708638E+04 energy without entropy= -0.142868624568E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.8474735E-03 (-0.1060496E-02) number of electron 692.0000090 magnetization augmentation part 29.5058175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9732 0.9732 free energy = -0.142863793386E+04 energy without entropy= -0.142868711153E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.4788375E-04 (-0.2692356E-04) number of electron 692.0000090 magnetization augmentation part 29.5060488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4906 0.9863 1.9948 free energy = -0.142863788597E+04 energy without entropy= -0.142868708709E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2512490E-05 (-0.1199880E-04) number of electron 692.0000090 magnetization augmentation part 29.5059932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 2.2891 0.9392 0.9392 free energy = -0.142863788848E+04 energy without entropy= -0.142868704134E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.6814807E-06 (-0.2261163E-05) number of electron 692.0000090 magnetization augmentation part 29.5059932 magnetization free energy = -0.142863788917E+04 energy without entropy= -0.142868708803E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1542 2 -55.2421 3 -55.2604 4 -57.1734 5 -55.1066 6 -55.3101 7 -55.3258 8 -55.2103 9 -57.2484 10 -57.2690 11 -55.3626 12 -54.4455 13 -54.3260 14 -55.8754 15 -54.3791 16 -54.4970 17 -55.6846 18 -54.2618 19 -54.3638 20 -55.4093 21 -54.4167 22 -54.2565 23 -57.4341 24 -55.5444 25 -55.5403 26 -57.4754 27 -55.4427 28 -55.5493 29 -55.5168 30 -55.3651 31 -57.4154 32 -57.4568 33 -55.3326 34 -54.1353 35 -54.0872 36 -55.4448 37 -53.8934 38 -54.1554 39 -55.5889 40 -54.1558 41 -54.3228 42 -55.2712 43 -54.2829 44 -54.1435 45 -57.3189 46 -55.3484 47 -55.4294 48 -57.3142 49 -55.2968 50 -55.4975 51 -55.2723 52 -55.2182 53 -56.9593 54 -57.5078 55 -55.3874 56 -54.2187 57 -54.3072 58 -55.7167 59 -54.1934 60 -54.2905 61 -55.9959 62 -54.4031 63 -54.5753 64 -55.4193 65 -54.6797 66 -54.5233 67 -57.2332 68 -55.4083 69 -55.4061 70 -57.2949 71 -55.2470 72 -55.3494 73 -55.3976 74 -55.3275 75 -57.3342 76 -57.1817 77 -55.3218 78 -54.1856 79 -54.2360 80 -55.7619 81 -54.1479 82 -54.1987 83 -56.4652 84 -55.0531 85 -55.0478 86 -56.0610 87 -55.1943 88 -54.6325 89 -57.8842 90 -55.6141 91 -55.6195 92 -57.7303 93 -55.4253 94 -55.4542 95 -55.4369 96 -55.4161 97 -57.3618 98 -57.3052 99 -55.4604 100 -54.5576 101 -54.4450 102 -55.8794 103 -54.3283 104 -54.5348 105 -55.4769 106 -53.8051 107 -53.8657 108 -53.6672 109 -53.9929 110 -54.0611 111 -70.2773 112 -70.6283 113 -70.9172 114 -70.8847 115 -70.6987 116 -70.5773 117 -70.6083 118 -70.7019 119 -71.2013 120 -70.8063 121 -77.2616 122 -75.8463 123 -75.8165 124 -75.9472 125 -76.0043 126 -76.8736 127 -76.1059 128 -76.1975 129 -76.1555 130 -76.1594 131 -77.3098 132 -76.0959 133 -75.9495 134 -75.5410 135 -75.7652 136 -77.1915 137 -75.8624 138 -76.0268 139 -76.0188 140 -75.8869 141 -77.1517 142 -76.7023 143 -76.4529 144 -76.0763 145 -75.9931 146 -37.9628 147 -38.1135 148 -37.6302 149 -37.6365 150 -37.7572 151 -37.7731 152 -37.4762 153 -37.5154 154 -37.7506 155 -37.6531 156 -38.4144 157 -38.2229 158 -37.2941 159 -37.4157 160 -36.9634 161 -37.2882 162 -37.3452 163 -37.4358 164 -37.5887 165 -37.4523 166 -38.2996 167 -38.1320 168 -37.2528 169 -37.7273 170 -37.4181 171 -37.4442 172 -37.6323 173 -37.7301 174 -38.0369 175 -37.8694 176 -38.1785 177 -38.2721 178 -37.2764 179 -37.6864 180 -37.3768 181 -37.2075 182 -37.8784 183 -38.1230 184 -38.1951 185 -37.7519 186 -38.3395 187 -38.3668 188 -37.7142 189 -37.7562 190 -37.6092 191 -37.8229 192 -36.8986 193 -37.0603 194 -37.3482 195 -37.5884 196 -39.8562 197 -36.8223 E-fermi : -0.4054 XC(G=0): -7.3475 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9956 2.00000 2 -22.6608 2.00000 3 -22.6563 2.00000 4 -22.6308 2.00000 5 -22.6169 2.00000 6 -22.5821 2.00000 7 -22.5797 2.00000 8 -22.5379 2.00000 9 -22.4717 2.00000 10 -22.4458 2.00000 11 -22.4021 2.00000 12 -22.3980 2.00000 13 -22.3521 2.00000 14 -22.2958 2.00000 15 -22.2245 2.00000 16 -22.1074 2.00000 17 -22.0922 2.00000 18 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7.33666 0.008281 -0.001436 -0.004084 9.30764 10.62334 4.67583 0.008935 -0.008168 0.023263 3.79703 11.17528 6.71859 -0.018499 -0.017082 -0.007253 12.19803 4.89068 12.11740 0.001562 0.005268 -0.001562 12.53101 9.01162 10.08108 0.003380 -0.021689 0.016135 3.09404 6.29696 2.46500 -0.003047 0.012421 -0.001059 3.31923 10.53742 0.60662 -0.005664 -0.008970 0.000143 12.25050 11.52286 12.64157 0.015757 0.007329 0.004359 7.76156 1.06461 10.20175 0.002681 0.004057 0.015217 4.80309 3.83616 7.97557 0.008127 0.010908 0.004228 9.76592 5.77953 13.27341 0.003869 -0.000503 0.005924 6.50834 8.45263 11.35939 -0.002622 -0.003664 -0.008848 10.92339 2.79181 2.60749 -0.008573 0.000312 -0.002182 11.94552 11.34862 5.04728 -0.002465 0.002158 0.002169 1.50641 1.26417 4.57267 -0.007999 -0.005862 0.010065 10.35490 13.37058 10.31585 -0.003878 0.007955 0.001638 2.26842 3.70654 11.00136 -0.006192 -0.000702 -0.019526 1.23041 1.00992 10.82793 -0.026989 0.040044 -0.003510 4.70371 4.46430 5.12412 -0.001717 0.006662 0.003776 8.18134 7.47285 4.88139 -0.016240 -0.006845 0.006813 2.01707 8.14828 9.15070 -0.004477 -0.000952 0.002747 5.92292 10.65415 9.37159 0.004342 -0.005936 -0.009994 6.22500 1.43825 3.14702 -0.007587 0.018955 0.014028 10.52884 5.69978 9.01385 -0.008558 -0.002417 0.010752 13.04384 4.93963 5.20966 0.001164 -0.003959 -0.006178 8.77505 10.92538 6.94308 0.001103 -0.007756 0.008337 10.24428 9.73623 2.72428 0.000113 -0.004268 0.013506 1.35057 9.94768 11.91715 0.002652 -0.008574 0.002449 1.05380 5.30491 0.48301 0.000035 0.013447 0.000562 5.22875 10.41414 2.41226 0.005557 0.002641 -0.007233 5.39760 11.68710 4.53820 -0.011463 -0.009398 0.000346 2.22496 9.29185 6.20539 0.009344 0.009124 -0.011414 2.07159 8.00617 4.08158 -0.007358 0.002551 0.002599 6.50750 11.64644 6.71315 0.001392 0.010700 0.011359 7.52385 0.09947 7.73357 0.011032 0.000833 0.000168 3.61026 1.73441 8.50579 -0.000325 -0.002278 -0.004104 2.58593 13.22790 7.49007 0.018673 0.007058 0.006402 5.38516 6.21544 9.66677 0.007208 0.005406 0.001882 8.93643 3.32567 11.86903 -0.006328 0.001300 0.000256 10.28667 7.73367 0.76659 -0.001981 0.005252 0.005462 12.02336 9.47930 0.85223 -0.016257 -0.000868 -0.010383 10.15220 11.52603 11.03158 0.005413 -0.011282 0.000938 8.42135 9.77271 10.91183 0.003068 -0.004241 -0.004353 1.24241 11.89029 0.10283 0.001149 0.000956 0.000161 1.80812 12.59023 2.41911 0.013072 -0.003283 0.002232 11.07675 13.13475 3.24505 -0.007545 0.005144 0.003430 10.51223 12.33733 0.97564 0.005337 0.003110 -0.000345 1.47108 1.83965 7.60048 0.002317 0.001176 -0.001093 10.92519 12.28565 7.70523 0.001070 0.004217 0.003046 9.80645 1.12111 11.93341 -0.006693 -0.000519 -0.000351 9.15513 1.90592 0.70144 -0.003203 -0.001047 -0.004431 13.27800 2.69450 1.64147 -0.007482 -0.003201 -0.001895 0.48339 1.86378 12.88733 -0.001483 -0.001192 0.001299 8.95523 4.09584 1.17995 -0.003299 -0.000523 0.011432 7.04771 5.28070 2.23345 0.002335 -0.003566 -0.003558 8.49499 4.16330 6.12537 -0.001438 0.001121 -0.001619 10.39007 2.92510 5.06443 -0.012648 0.006409 -0.007647 7.25751 9.14560 7.21430 -0.018766 -0.005977 0.005281 3.14047 6.19396 7.17430 0.003342 0.001820 -0.003092 1.10840 10.20340 9.28022 0.002340 0.000351 0.003117 13.42190 12.20305 9.92328 0.007497 -0.010690 -0.000520 3.58862 0.31985 11.52309 -0.012190 -0.010025 -0.008622 4.75038 11.73631 11.01718 -0.002865 0.006230 0.003778 13.23638 3.38065 11.20543 0.011417 -0.015861 -0.020614 11.51019 3.44461 9.41651 -0.002176 -0.001772 0.004874 1.17268 5.03426 6.91443 -0.002848 -0.000300 -0.006073 2.91211 4.40748 8.55665 0.007482 -0.000053 -0.007869 11.81804 7.33146 3.72275 0.005673 -0.004446 -0.004875 9.73669 8.46426 8.22521 0.009748 -0.003734 -0.012029 7.79708 10.69734 2.45801 -0.000792 0.000616 0.002882 6.38111 12.59917 1.73276 0.007858 -0.005773 0.006831 7.87345 1.42226 5.00573 0.006370 -0.007990 0.002484 9.29806 13.04889 5.74109 -0.000433 0.000071 -0.002264 4.03367 2.71093 3.05484 0.010430 0.002419 -0.001717 2.85106 3.46622 0.98696 -0.007128 0.008178 0.009336 5.86841 1.53640 12.05362 -0.004062 -0.002148 -0.008268 7.06936 0.85113 0.61684 0.000180 0.001079 -0.004833 11.28811 6.65137 10.35015 -0.008093 -0.003944 -0.008975 3.75608 2.88307 12.21737 -0.003923 -0.005981 0.010554 ----------------------------------------------------------------------------------- total drift: -0.023505 -0.018936 0.026576 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6378891657 eV energy without entropy= -1428.6870880291 energy(sigma->0) = -1428.65428879 d Force = 0.3432136E-03[-0.622E-04, 0.749E-03] d Energy = 0.3606593E-03-0.174E-04 d Force =-0.3836007E+01[-0.384E+01,-0.384E+01] d Ewald =-0.3836008E+01 0.108E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2156276E-03 (-0.1300022E-01) number of electron 692.0000090 magnetization augmentation part 29.5068698 magnetization free energy = -0.142863810411E+04 energy without entropy= -0.142868729059E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2338901E-03 (-0.2820168E-03) number of electron 692.0000090 magnetization augmentation part 29.5066690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9645 0.9645 free energy = -0.142863833800E+04 energy without entropy= -0.142868750685E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1234183E-04 (-0.6208995E-05) number of electron 692.0000090 magnetization augmentation part 29.5067823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5019 0.9734 2.0304 free energy = -0.142863832566E+04 energy without entropy= -0.142868751685E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 4) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.1135559E-05 (-0.2875951E-05) number of electron 692.0000090 magnetization augmentation part 29.5067823 magnetization free energy = -0.142863832680E+04 energy without entropy= -0.142868747420E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1534 2 -55.2424 3 -55.2607 4 -57.1733 5 -55.1071 6 -55.3108 7 -55.3264 8 -55.2106 9 -57.2490 10 -57.2692 11 -55.3617 12 -54.4449 13 -54.3255 14 -55.8754 15 -54.3783 16 -54.4964 17 -55.6845 18 -54.2619 19 -54.3639 20 -55.4098 21 -54.4169 22 -54.2565 23 -57.4343 24 -55.5444 25 -55.5401 26 -57.4755 27 -55.4425 28 -55.5493 29 -55.5169 30 -55.3651 31 -57.4153 32 -57.4562 33 -55.3330 34 -54.1353 35 -54.0876 36 -55.4456 37 -53.8937 38 -54.1554 39 -55.5892 40 -54.1557 41 -54.3228 42 -55.2713 43 -54.2829 44 -54.1435 45 -57.3192 46 -55.3482 47 -55.4292 48 -57.3139 49 -55.2964 50 -55.4972 51 -55.2720 52 -55.2182 53 -56.9592 54 -57.5073 55 -55.3876 56 -54.2186 57 -54.3074 58 -55.7173 59 -54.1934 60 -54.2905 61 -55.9957 62 -54.4027 63 -54.5747 64 -55.4188 65 -54.6791 66 -54.5228 67 -57.2328 68 -55.4081 69 -55.4057 70 -57.2946 71 -55.2462 72 -55.3494 73 -55.3976 74 -55.3270 75 -57.3343 76 -57.1814 77 -55.3225 78 -54.1856 79 -54.2366 80 -55.7625 81 -54.1485 82 -54.1992 83 -56.4649 84 -55.0521 85 -55.0479 86 -56.0607 87 -55.1935 88 -54.6320 89 -57.8843 90 -55.6143 91 -55.6193 92 -57.7293 93 -55.4255 94 -55.4542 95 -55.4369 96 -55.4160 97 -57.3607 98 -57.3061 99 -55.4600 100 -54.5573 101 -54.4443 102 -55.8781 103 -54.3273 104 -54.5346 105 -55.4756 106 -53.8045 107 -53.8656 108 -53.6664 109 -53.9927 110 -54.0607 111 -70.2770 112 -70.6281 113 -70.9178 114 -70.8845 115 -70.6992 116 -70.5771 117 -70.6079 118 -70.7016 119 -71.2004 120 -70.8065 121 -77.2627 122 -75.8448 123 -75.8181 124 -75.9480 125 -76.0050 126 -76.8742 127 -76.1065 128 -76.1972 129 -76.1542 130 -76.1598 131 -77.3110 132 -76.0962 133 -75.9493 134 -75.5409 135 -75.7659 136 -77.1919 137 -75.8622 138 -76.0268 139 -76.0167 140 -75.8884 141 -77.1484 142 -76.7018 143 -76.4521 144 -76.0740 145 -75.9955 146 -37.9648 147 -38.1157 148 -37.6306 149 -37.6367 150 -37.7569 151 -37.7735 152 -37.4758 153 -37.5166 154 -37.7517 155 -37.6532 156 -38.4137 157 -38.2224 158 -37.2950 159 -37.4170 160 -36.9640 161 -37.2897 162 -37.3453 163 -37.4350 164 -37.5876 165 -37.4526 166 -38.2988 167 -38.1326 168 -37.2530 169 -37.7276 170 -37.4182 171 -37.4448 172 -37.6326 173 -37.7305 174 -38.0368 175 -37.8694 176 -38.1794 177 -38.2739 178 -37.2789 179 -37.6873 180 -37.3780 181 -37.2082 182 -37.8812 183 -38.1223 184 -38.1963 185 -37.7501 186 -38.3375 187 -38.3662 188 -37.7158 189 -37.7574 190 -37.6105 191 -37.8231 192 -36.8996 193 -37.0612 194 -37.3492 195 -37.5882 196 -39.8560 197 -36.8222 E-fermi : -0.4054 XC(G=0): -7.3474 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9945 2.00000 2 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.122 -4.356 -0.450 -0.032 -0.310 -0.105 -0.004 -0.069 -4.356 2.231 0.285 0.053 0.238 0.067 0.003 0.045 -0.450 0.285 1.889 -0.198 0.244 0.204 -0.039 0.034 -0.032 0.053 -0.198 1.398 0.210 -0.039 0.119 0.027 -0.310 0.238 0.244 0.210 1.525 0.034 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.3563815 -17.1104453 -19.4074281 2.3582040 -1.4208729 4.3705373 in kB -13.2761092 -11.1591611 -12.6572169 1.5379832 -0.9266708 2.8503951 external PRESSURE = -12.3641624 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-1428.6383267957 eV energy without entropy= -1428.6874741958 energy(sigma->0) = -1428.65470926 d Force = 0.4061477E-03[ 0.314E-03, 0.498E-03] d Energy = 0.4376300E-03-0.315E-04 d Force =-0.1979652E+01[-0.198E+01,-0.198E+01] d Ewald =-0.1979653E+01 0.456E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000438 1 .order -0.000406 -0.000498 -0.000314 (g-gl).g = 0.259E-02 g.g = 0.280E-02 gl.gl = 0.255E-02 g(Force) = 0.280E-02 g(Stress)= 0.000E+00 ortho =-0.157E-03 gamma = 1.01511 trial = 0.18885 opt step = 0.51272 (harmonic = 0.51272) maximal distance =0.00287660 next E = -1428.638565 (d E = -0.00068) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2531475E-03 (-0.3823764E-01) number of electron 692.0000091 magnetization augmentation part 29.5083253 magnetization free energy = -0.142863807251E+04 energy without entropy= -0.142868725924E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.6738114E-03 (-0.8251388E-03) number of electron 692.0000091 magnetization augmentation part 29.5079927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9599 0.9599 free energy = -0.142863874632E+04 energy without entropy= -0.142868786912E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.3890832E-04 (-0.1885415E-04) number of electron 692.0000091 magnetization augmentation part 29.5081531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4874 0.9725 2.0022 free energy = -0.142863870742E+04 energy without entropy= -0.142868788767E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2576584E-05 (-0.9093327E-05) number of electron 692.0000091 magnetization augmentation part 29.5081531 magnetization free energy = -0.142863870999E+04 energy without entropy= -0.142868780672E+04 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3789.05092 177.39355 -2974.08652 -175.42357 2250.57472 1134.32680 Hartree 6035.90206 9713.91844 6523.35497 -302.85902 1148.13759 218.86954 E(xc) -2772.57170 -2774.16998 -2772.10624 1.00471 5.77063 4.90675 Local -10880.14344-18610.69652-12237.50899 505.25067 -3327.94041 -1273.17344 n-local -1259.86447 -1258.68108 -1257.85090 -8.23523 0.11899 -5.22083 augment 137.12409 139.36732 140.81452 -0.35788 2.28471 0.23398 Kinetic 11612.61278 11700.21593 11662.32886 -17.01406 -80.30794 -75.48539 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1772170 -16.8379540 -19.2399169 2.3656260 -1.3617181 4.4573996 in kB -13.1592609 -10.9814466 -12.5479687 1.5428238 -0.8880910 2.9070453 external PRESSURE = -12.2295588 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.502E+02 -.117E+02 -.772E+02 0.537E+02 0.129E+02 0.795E+02 -.353E+01 -.115E+01 -.226E+01 0.512E-03 -.329E-02 0.165E-02 -.574E+02 0.716E+02 -.958E+02 0.579E+02 -.723E+02 0.964E+02 -.512E+00 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3.40903 3.05658 -0.006649 0.012370 -0.005558 8.82708 4.05818 2.25848 -0.002002 -0.001936 0.004551 7.76350 4.74252 2.85526 -0.002963 -0.001603 -0.009394 7.63578 4.78333 4.24229 0.021972 -0.005189 -0.002627 8.58103 4.11789 5.03651 -0.002553 -0.003543 0.006574 9.63895 3.43087 4.45335 -0.000438 0.001680 -0.009789 5.40328 5.41258 5.41295 -0.002809 -0.001535 -0.004363 5.12802 6.55593 6.35897 0.002821 -0.012396 -0.013608 6.23780 7.40982 6.34624 -0.001125 0.000773 0.000841 7.18354 6.91681 5.32063 -0.003910 -0.004486 0.005264 6.38220 8.49435 7.20873 0.005876 -0.004329 -0.016988 5.31161 8.70623 8.06560 -0.015267 0.001229 0.012754 4.15828 7.91978 8.03014 -0.006772 0.012974 -0.000047 4.03453 6.81203 7.18784 0.007984 -0.000156 -0.001362 3.15426 8.54857 8.93704 -0.024099 0.012662 0.007834 5.11108 9.81117 9.03375 -0.020858 -0.000320 0.010424 3.04960 10.84622 10.00444 0.002921 -0.012144 -0.006088 1.68577 11.00361 9.73503 -0.015366 0.011206 -0.000464 1.01951 12.17598 10.08439 0.003409 0.015974 0.003821 1.72496 13.25671 10.62237 -0.006586 -0.002498 0.001936 3.05480 13.05685 11.00868 0.007169 -0.008839 -0.000014 3.70911 11.85737 10.72604 0.006612 -0.018502 -0.006120 1.49799 3.64567 10.03554 -0.005985 -0.002101 -0.027482 0.09463 3.07522 10.19498 0.002189 0.008714 -0.016613 12.56740 3.60856 9.21007 0.003168 0.008267 -0.004018 12.96295 4.33006 8.13460 -0.024446 -0.000781 0.003331 0.90070 4.55121 7.85209 0.004933 -0.014709 0.013955 1.85949 4.19570 8.73707 0.006039 -0.006771 0.018902 11.07975 5.90751 7.93465 0.002817 -0.009035 0.010881 10.87273 7.03683 7.02183 -0.004354 0.010448 -0.004316 11.51447 6.75269 5.80749 -0.001113 -0.000353 0.000079 12.29765 5.50438 5.99047 0.002483 -0.006874 -0.009134 11.38841 7.58059 4.69398 0.004447 -0.007878 -0.009121 10.63183 8.72812 4.91049 0.000917 -0.010956 0.004150 10.10938 9.05815 6.16319 0.005108 -0.006839 -0.004729 10.18926 8.21988 7.26370 -0.017867 0.007678 0.012865 9.33148 10.30632 6.03907 -0.006279 0.021287 0.028138 10.09991 9.71374 3.93210 -0.005771 0.000150 0.030840 8.61807 11.74464 4.15662 -0.007938 0.006907 0.018093 7.82366 11.63601 3.01112 0.000591 0.004328 -0.002876 7.03653 12.71109 2.59675 0.006272 0.004145 0.002165 7.04598 0.36123 3.34153 0.001837 -0.003765 -0.013958 7.88370 0.48369 4.45502 0.022881 -0.014780 0.009509 8.66962 12.95693 4.85795 0.009103 -0.015148 0.011109 5.59791 1.72606 1.94857 0.010676 -0.002335 0.027064 4.41534 2.46163 2.06427 -0.009057 0.003761 0.006511 3.76647 2.87744 0.90480 0.001689 -0.006110 -0.003603 4.27847 2.55380 13.11553 -0.000091 0.008384 -0.015158 5.45735 1.81408 13.02487 -0.006556 -0.004145 0.000095 6.13672 1.40625 0.70106 0.012661 -0.013823 -0.006272 12.07277 6.90557 10.96058 -0.005610 0.010186 -0.007990 3.39071 8.54541 1.85078 0.004256 0.000202 0.005240 6.18468 2.16222 8.85013 0.000545 -0.016259 -0.012367 8.41402 7.47566 12.34029 0.009323 0.008612 -0.001583 13.38695 13.07808 4.39090 -0.004517 -0.006923 -0.009325 12.27977 1.06095 10.89736 -0.014252 0.011866 0.006858 6.71507 5.66377 4.90369 -0.001151 -0.004836 -0.004821 3.75347 9.71982 9.46967 -0.008659 0.000861 -0.000642 12.04384 5.07001 7.33632 0.000290 0.000766 0.016279 9.30778 10.62267 4.67729 0.006469 0.000045 -0.031932 3.79814 11.17594 6.71880 -0.019622 -0.003164 0.016310 12.19938 4.89000 12.11936 -0.000748 0.003823 -0.006146 12.53101 9.01024 10.08142 0.000373 -0.003325 0.002144 3.09330 6.29860 2.46781 -0.001065 -0.001360 -0.000462 3.31922 10.53756 0.60721 -0.000022 0.016956 -0.005877 12.25113 11.52329 12.64155 -0.001991 -0.013001 -0.016555 7.76061 1.06510 10.20358 0.010436 -0.011523 0.016183 4.80407 3.83646 7.97485 0.017265 0.005313 0.013636 9.76693 5.78056 13.27366 -0.017243 0.001310 -0.010085 6.51040 8.45264 11.35637 -0.016245 0.008506 -0.008230 10.92259 2.79254 2.60666 -0.003226 -0.004406 -0.003458 11.94477 11.34893 5.04678 -0.005248 -0.007757 0.000026 1.50656 1.26340 4.57247 -0.002527 -0.000418 0.003928 10.35459 13.37097 10.31577 -0.020358 -0.000907 0.002821 2.26994 3.70458 10.99883 0.012398 -0.000175 0.006176 1.22872 1.01000 10.82762 0.005863 0.013926 0.004620 4.70329 4.46448 5.12402 -0.001650 0.005492 0.002051 8.18160 7.47213 4.88195 -0.015516 0.000421 0.008111 2.01515 8.14844 9.15043 0.032379 0.006236 -0.004007 5.92092 10.65463 9.37007 0.027723 0.011748 0.000675 6.22747 1.43873 3.14694 -0.016389 0.022065 0.001409 10.52890 5.69907 9.01453 -0.000876 0.004034 -0.006853 13.04269 4.93962 5.20937 0.007907 -0.006858 -0.013847 8.77499 10.92417 6.94395 0.006955 -0.012363 -0.006244 10.24433 9.73533 2.72486 -0.001274 0.001908 -0.006644 1.35091 9.94670 11.91693 0.003172 0.006455 -0.003722 1.05454 5.30547 0.48496 -0.004532 -0.002893 0.005254 5.22867 10.41508 2.41286 0.008605 0.001563 -0.012592 5.39855 11.68814 4.53835 -0.009830 -0.008348 -0.001794 2.22496 9.29450 6.20581 0.008493 0.007238 -0.012329 2.07057 8.00904 4.08216 -0.010602 -0.002201 0.001251 6.50820 11.64699 6.71390 -0.000046 0.011011 0.011649 7.52403 0.09908 7.73460 0.023372 0.004021 0.002706 3.61042 1.73406 8.50649 -0.006842 0.005729 -0.001304 2.58686 13.22899 7.48953 0.016267 0.002439 0.005052 5.38703 6.21586 9.66471 0.011048 0.005497 0.007597 8.93679 3.32608 11.87028 -0.012260 0.003426 -0.002060 10.28593 7.73508 0.76680 -0.002205 -0.002656 0.011347 12.02279 9.47964 0.85237 -0.009661 0.000287 -0.003851 10.15454 11.52494 11.02962 0.004756 -0.010446 0.001033 8.42377 9.77257 10.91007 -0.007462 -0.006468 -0.013094 1.24221 11.88944 0.10258 -0.000102 0.001716 0.002071 1.80774 12.58851 2.41909 0.008555 -0.002003 0.001912 11.07655 13.13448 3.24454 -0.003918 0.004381 -0.001098 10.51197 12.33741 0.97526 0.005883 0.003069 -0.001586 1.47070 1.83946 7.60006 0.000285 -0.001598 0.000974 10.92473 12.28562 7.70480 -0.003424 0.001885 0.003704 9.80613 1.12110 11.93276 -0.008112 0.000114 -0.001716 9.15417 1.90667 0.70002 -0.004288 -0.001525 -0.002709 13.27707 2.69451 1.64083 -0.005154 -0.003029 0.000621 0.48254 1.86332 12.88734 0.004418 -0.001495 -0.001337 8.95411 4.09668 1.17955 -0.002052 -0.000997 0.007959 7.04655 5.28067 2.23334 0.000191 -0.000979 -0.005304 8.49467 4.16316 6.12455 -0.002005 0.001968 0.002394 10.38971 2.92567 5.06361 -0.010299 0.004477 -0.006019 7.25624 9.14534 7.21391 -0.007555 0.003952 0.006335 3.13978 6.19404 7.17388 -0.010618 -0.010060 -0.004340 1.10751 10.20450 9.27920 -0.006142 -0.020432 -0.005346 13.42107 12.20299 9.92281 0.001502 -0.010584 -0.001806 3.58794 0.31996 11.52189 -0.009145 -0.003710 -0.003888 4.74911 11.73756 11.01669 0.002572 -0.000533 0.002280 13.23799 3.38033 11.20467 0.003595 -0.006565 0.004112 11.51041 3.44438 9.41718 0.008390 0.000942 0.000551 1.17221 5.03396 6.91354 -0.001385 0.005686 -0.018105 2.91268 4.40623 8.55416 -0.005570 -0.003214 -0.005851 11.81845 7.33112 3.72299 -0.001777 -0.000600 0.012183 9.73738 8.46366 8.22632 0.011446 -0.004528 -0.016791 7.79637 10.69747 2.45894 -0.000267 -0.014833 -0.005724 6.38224 12.59901 1.73374 -0.002423 -0.004968 -0.004877 7.87428 1.42187 5.00578 0.005152 0.006141 0.009834 9.29779 13.04887 5.74158 0.005175 -0.000669 0.004505 4.03618 2.71109 3.05629 0.008024 0.005503 0.005658 2.85197 3.46572 0.98933 -0.014071 0.013739 0.008731 5.86630 1.53442 12.05432 0.000685 -0.003475 -0.019498 7.06937 0.84970 0.61650 -0.004428 0.004654 -0.004574 11.28946 6.65007 10.35114 -0.009674 -0.006923 -0.008716 3.75548 2.88268 12.21927 -0.007198 -0.006577 0.007734 ----------------------------------------------------------------------------------- total drift: -0.008632 -0.020249 0.041735 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6387099923 eV energy without entropy= -1428.6878067231 energy(sigma->0) = -1428.65507557 d Force = 0.2745862E-03[ 0.987E-05, 0.539E-03] d Energy = 0.3831966E-03-0.109E-03 d Force =-0.3394610E+01[-0.339E+01,-0.339E+01] d Ewald =-0.3394611E+01 0.710E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3169752E-03 (-0.8264006E-02) number of electron 692.0000091 magnetization augmentation part 29.5084455 magnetization free energy = -0.142863902439E+04 energy without entropy= -0.142868812298E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1516790E-03 (-0.1880388E-03) number of electron 692.0000091 magnetization augmentation part 29.5082969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9103 0.9103 free energy = -0.142863917607E+04 energy without entropy= -0.142868826860E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 3) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.1011196E-04 (-0.4984052E-05) number of electron 692.0000091 magnetization augmentation part 29.5083153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 0.9522 1.9984 free energy = -0.142863916596E+04 energy without entropy= -0.142868822768E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 4) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.5161564E-06 (-0.2872700E-05) number of electron 692.0000091 magnetization augmentation part 29.5083153 magnetization free energy = -0.142863916544E+04 energy without entropy= -0.142868821136E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1528 2 -55.2425 3 -55.2610 4 -57.1728 5 -55.1080 6 -55.3118 7 -55.3272 8 -55.2108 9 -57.2500 10 -57.2696 11 -55.3594 12 -54.4431 13 -54.3240 14 -55.8750 15 -54.3755 16 -54.4942 17 -55.6851 18 -54.2625 19 -54.3647 20 -55.4109 21 -54.4178 22 -54.2570 23 -57.4343 24 -55.5443 25 -55.5394 26 -57.4756 27 -55.4418 28 -55.5490 29 -55.5164 30 -55.3647 31 -57.4143 32 -57.4552 33 -55.3319 34 -54.1349 35 -54.0867 36 -55.4444 37 -53.8930 38 -54.1547 39 -55.5879 40 -54.1543 41 -54.3218 42 -55.2700 43 -54.2820 44 -54.1423 45 -57.3193 46 -55.3479 47 -55.4286 48 -57.3135 49 -55.2963 50 -55.4970 51 -55.2718 52 -55.2184 53 -56.9583 54 -57.5070 55 -55.3865 56 -54.2173 57 -54.3067 58 -55.7167 59 -54.1925 60 -54.2896 61 -55.9949 62 -54.4020 63 -54.5741 64 -55.4182 65 -54.6780 66 -54.5219 67 -57.2318 68 -55.4076 69 -55.4051 70 -57.2935 71 -55.2455 72 -55.3494 73 -55.3976 74 -55.3267 75 -57.3356 76 -57.1815 77 -55.3256 78 -54.1879 79 -54.2391 80 -55.7645 81 -54.1513 82 -54.2014 83 -56.4640 84 -55.0516 85 -55.0472 86 -56.0596 87 -55.1926 88 -54.6317 89 -57.8838 90 -55.6145 91 -55.6187 92 -57.7278 93 -55.4254 94 -55.4539 95 -55.4368 96 -55.4154 97 -57.3605 98 -57.3065 99 -55.4607 100 -54.5576 101 -54.4441 102 -55.8779 103 -54.3274 104 -54.5344 105 -55.4755 106 -53.8044 107 -53.8656 108 -53.6663 109 -53.9927 110 -54.0609 111 -70.2749 112 -70.6277 113 -70.9189 114 -70.8825 115 -70.6996 116 -70.5759 117 -70.6061 118 -70.7019 119 -71.1978 120 -70.8072 121 -77.2661 122 -75.8454 123 -75.8190 124 -75.9504 125 -76.0052 126 -76.8724 127 -76.1054 128 -76.1978 129 -76.1541 130 -76.1589 131 -77.3102 132 -76.0962 133 -75.9491 134 -75.5386 135 -75.7642 136 -77.1927 137 -75.8622 138 -76.0264 139 -76.0193 140 -75.8873 141 -77.1462 142 -76.7024 143 -76.4498 144 -76.0737 145 -75.9966 146 -37.9671 147 -38.1190 148 -37.6298 149 -37.6376 150 -37.7578 151 -37.7729 152 -37.4766 153 -37.5171 154 -37.7550 155 -37.6559 156 -38.4138 157 -38.2232 158 -37.2967 159 -37.4204 160 -36.9666 161 -37.2915 162 -37.3438 163 -37.4329 164 -37.5864 165 -37.4518 166 -38.2992 167 -38.1325 168 -37.2529 169 -37.7268 170 -37.4186 171 -37.4459 172 -37.6336 173 -37.7323 174 -38.0379 175 -37.8702 176 -38.1832 177 -38.2757 178 -37.2847 179 -37.6904 180 -37.3833 181 -37.2118 182 -37.8873 183 -38.1203 184 -38.1952 185 -37.7472 186 -38.3352 187 -38.3694 188 -37.7180 189 -37.7600 190 -37.6130 191 -37.8255 192 -36.9028 193 -37.0601 194 -37.3491 195 -37.5900 196 -39.8538 197 -36.8247 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-0.003563 3.39074 8.54575 1.85127 0.000048 -0.002908 -0.005690 6.18478 2.16219 8.85019 0.001692 -0.014349 -0.009925 8.41441 7.47584 12.33990 0.006907 0.007303 -0.002070 13.38682 13.07798 4.39072 -0.003177 -0.005704 -0.007231 12.27942 1.06116 10.89729 -0.009306 0.009476 -0.000119 6.71498 5.66377 4.90365 -0.000345 -0.007365 -0.005038 3.75297 9.71985 9.46964 -0.006264 0.002428 -0.000521 12.04384 5.06990 7.33643 -0.002201 0.002952 0.010249 9.30789 10.62249 4.67730 0.002377 0.002737 -0.017058 3.79820 11.17608 6.71905 -0.012709 0.004959 0.019832 12.19973 4.88986 12.11982 -0.006750 -0.016521 0.000253 12.53102 9.00982 10.08154 0.003683 -0.007054 0.005281 3.09309 6.29903 2.46857 -0.000601 -0.004098 0.006198 3.31922 10.53781 0.60730 -0.002892 0.004852 -0.004048 12.25128 11.52325 12.64134 0.000509 -0.009488 -0.012893 7.76049 1.06510 10.20427 0.000166 0.004402 0.011753 4.80455 3.83661 7.97483 0.009032 0.007670 0.003912 9.76699 5.78085 13.27360 -0.000408 -0.002495 0.002482 6.51076 8.45275 11.35545 -0.011579 0.006271 -0.009176 10.92233 2.79268 2.60639 -0.004973 -0.001672 -0.002195 11.94450 11.34892 5.04665 -0.000391 0.000630 0.002765 1.50657 1.26319 4.57246 0.001773 0.002186 0.000810 10.35425 13.37106 10.31578 -0.002182 0.006353 -0.003114 2.27051 3.70404 10.99822 0.001740 -0.004658 -0.010687 1.22834 1.01019 10.82759 0.010884 0.000647 0.003665 4.70315 4.46460 5.12402 -0.007157 -0.001537 -0.000727 8.18149 7.47194 4.88221 -0.007307 0.004290 0.006306 2.01503 8.14856 9.15031 -0.004031 -0.003563 0.002879 5.92072 10.65490 9.36966 0.004068 -0.005308 -0.007335 6.22794 1.43913 3.14694 -0.004046 0.010234 0.010228 10.52891 5.69893 9.01462 -0.004296 0.001271 0.002258 13.04248 4.93954 5.20912 0.002728 -0.004560 -0.009982 8.77506 10.92370 6.94412 -0.007484 0.005115 0.014836 10.24433 9.73511 2.72493 -0.003433 -0.000150 0.018172 1.35105 9.94652 11.91683 0.003314 0.002006 -0.001217 1.05469 5.30559 0.48555 -0.004751 -0.001964 0.004264 5.22875 10.41536 2.41287 0.007848 0.000735 -0.012316 5.39869 11.68832 4.53836 -0.004714 -0.003242 -0.001885 2.22507 9.29531 6.20577 0.000933 0.004017 -0.004791 2.07016 8.00980 4.08233 -0.009457 -0.001984 0.000092 6.50838 11.64727 6.71424 0.000960 0.009520 0.010675 7.52436 0.09903 7.73492 0.013079 0.004730 0.002666 3.61039 1.73404 8.50666 -0.005883 0.005788 -0.001403 2.58731 13.22932 7.48945 0.009617 0.000208 0.004148 5.38767 6.21604 9.66425 0.007573 0.008642 0.005607 8.93673 3.32624 11.87059 -0.007772 -0.000274 0.001278 10.28571 7.73543 0.76700 -0.001025 -0.001891 0.011907 12.02252 9.47974 0.85236 -0.003058 0.002098 0.001534 10.15523 11.52451 11.02910 0.004619 -0.003583 -0.004369 8.42434 9.77245 10.90943 -0.005732 -0.007222 -0.010902 1.24216 11.88923 0.10254 -0.001428 0.002407 0.004612 1.80775 12.58802 2.41911 0.006261 -0.001700 0.002358 11.07645 13.13446 3.24439 -0.005326 0.004772 0.000765 10.51197 12.33746 0.97514 0.006210 0.003098 -0.001730 1.47060 1.83939 7.59995 0.003926 0.000723 0.000739 10.92456 12.28563 7.70473 0.000630 0.005351 0.003641 9.80595 1.12110 11.93257 -0.009973 -0.000194 -0.003276 9.15385 1.90686 0.69960 -0.002319 -0.000951 -0.002022 13.27676 2.69448 1.64066 -0.002956 -0.002477 0.001604 0.48237 1.86317 12.88733 0.003976 -0.001516 -0.002285 8.95378 4.09689 1.17954 -0.001420 -0.001424 0.005284 7.04624 5.28065 2.23325 -0.001437 0.000251 -0.006040 8.49456 4.16315 6.12435 -0.002160 0.001935 0.004700 10.38948 2.92589 5.06331 -0.007396 0.002546 -0.005142 7.25581 9.14532 7.21388 -0.002520 0.006898 0.005394 3.13946 6.19394 7.17371 -0.007411 -0.008293 -0.004345 1.10719 10.20455 9.27886 -0.006147 -0.017940 -0.003869 13.42086 12.20284 9.92267 0.000420 -0.008814 -0.001469 3.58765 0.31994 11.52152 -0.006131 -0.001141 -0.001500 4.74879 11.73790 11.01658 0.005583 -0.003721 0.001622 13.23847 3.38016 11.20451 0.003658 -0.004977 0.005578 11.51058 3.44433 9.41736 0.009681 0.001137 0.000348 1.17206 5.03394 6.91308 -0.003119 0.000770 -0.009092 2.91276 4.40586 8.55341 -0.006262 -0.003959 -0.004258 11.81854 7.33102 3.72321 -0.000355 -0.001520 0.008679 9.73771 8.46344 8.22642 0.004819 -0.000750 -0.003910 7.79617 10.69732 2.45912 0.000694 -0.012232 -0.004224 6.38252 12.59891 1.73395 -0.002184 -0.003826 -0.004583 7.87457 1.42183 5.00592 0.005805 0.003018 0.008375 9.29778 13.04885 5.74177 0.008850 -0.001483 0.008701 4.03696 2.71120 3.05675 0.005437 0.007364 0.009039 2.85205 3.46575 0.99008 -0.007864 0.009847 0.006932 5.86573 1.53384 12.05427 -0.000851 -0.002229 -0.015327 7.06932 0.84937 0.61636 0.001771 0.000763 -0.005691 11.28971 6.64963 10.35130 -0.006471 -0.005035 -0.006835 3.75523 2.88249 12.21987 -0.010561 -0.004373 0.000871 ----------------------------------------------------------------------------------- total drift: -0.020522 -0.028489 0.036079 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6391654418 eV energy without entropy= -1428.6882113602 energy(sigma->0) = -1428.65551408 d Force = 0.4153169E-03[ 0.281E-03, 0.549E-03] d Energy = 0.4554495E-03-0.401E-04 d Force =-0.9596707E+00[-0.960E+00,-0.959E+00] d Ewald =-0.9596707E+00-0.668E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000455 1 .order -0.000415 -0.000549 -0.000281 (g-gl).g = 0.153E-02 g.g = 0.215E-02 gl.gl = 0.280E-02 g(Force) = 0.215E-02 g(Stress)= 0.000E+00 ortho = 0.305E-04 gamma = 0.54841 trial = 0.25362 opt step = 0.36911 (harmonic = 0.52031) maximal distance =0.00117633 next E = -1428.639233 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.7781329E-04 (-0.1713314E-02) number of electron 692.0000092 magnetization augmentation part 29.5084338 magnetization free energy = -0.142863924377E+04 energy without entropy= -0.142868823159E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3210364E-04 (-0.3942866E-04) number of electron 692.0000092 magnetization augmentation part 29.5083930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8932 0.8932 free energy = -0.142863927587E+04 energy without entropy= -0.142868827492E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 3) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.2264569E-05 (-0.9108404E-06) number of electron 692.0000092 magnetization augmentation part 29.5083930 magnetization free energy = -0.142863927361E+04 energy without entropy= -0.142868824033E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1534 2 -55.2428 3 -55.2612 4 -57.1725 5 -55.1080 6 -55.3118 7 -55.3273 8 -55.2109 9 -57.2502 10 -57.2695 11 -55.3594 12 -54.4432 13 -54.3240 14 -55.8751 15 -54.3751 16 -54.4939 17 -55.6858 18 -54.2632 19 -54.3655 20 -55.4115 21 -54.4185 22 -54.2574 23 -57.4337 24 -55.5443 25 -55.5391 26 -57.4756 27 -55.4416 28 -55.5486 29 -55.5160 30 -55.3648 31 -57.4146 32 -57.4550 33 -55.3315 34 -54.1348 35 -54.0865 36 -55.4445 37 -53.8930 38 -54.1546 39 -55.5876 40 -54.1541 41 -54.3216 42 -55.2700 43 -54.2819 44 -54.1421 45 -57.3192 46 -55.3481 47 -55.4285 48 -57.3134 49 -55.2961 50 -55.4971 51 -55.2722 52 -55.2187 53 -56.9577 54 -57.5072 55 -55.3865 56 -54.2173 57 -54.3066 58 -55.7166 59 -54.1920 60 -54.2892 61 -55.9949 62 -54.4025 63 -54.5746 64 -55.4184 65 -54.6781 66 -54.5218 67 -57.2320 68 -55.4075 69 -55.4052 70 -57.2934 71 -55.2452 72 -55.3490 73 -55.3974 74 -55.3269 75 -57.3373 76 -57.1807 77 -55.3265 78 -54.1889 79 -54.2401 80 -55.7650 81 -54.1517 82 -54.2017 83 -56.4635 84 -55.0517 85 -55.0472 86 -56.0600 87 -55.1928 88 -54.6321 89 -57.8839 90 -55.6144 91 -55.6186 92 -57.7276 93 -55.4254 94 -55.4538 95 -55.4369 96 -55.4156 97 -57.3612 98 -57.3055 99 -55.4606 100 -54.5575 101 -54.4441 102 -55.8775 103 -54.3276 104 -54.5348 105 -55.4750 106 -53.8037 107 -53.8651 108 -53.6653 109 -53.9922 110 -54.0604 111 -70.2736 112 -70.6279 113 -70.9188 114 -70.8821 115 -70.6994 116 -70.5761 117 -70.6057 118 -70.7033 119 -71.1977 120 -70.8069 121 -77.2676 122 -75.8474 123 -75.8171 124 -75.9512 125 -76.0053 126 -76.8732 127 -76.1046 128 -76.1974 129 -76.1548 130 -76.1586 131 -77.3085 132 -76.0960 133 -75.9490 134 -75.5379 135 -75.7627 136 -77.1924 137 -75.8625 138 -76.0256 139 -76.0222 140 -75.8858 141 -77.1464 142 -76.7033 143 -76.4499 144 -76.0761 145 -75.9939 146 -37.9663 147 -38.1190 148 -37.6298 149 -37.6387 150 -37.7591 151 -37.7726 152 -37.4770 153 -37.5163 154 -37.7554 155 -37.6568 156 -38.4143 157 -38.2242 158 -37.2964 159 -37.4212 160 -36.9677 161 -37.2909 162 -37.3432 163 -37.4325 164 -37.5868 165 -37.4514 166 -38.2999 167 -38.1320 168 -37.2532 169 -37.7264 170 -37.4183 171 -37.4455 172 -37.6339 173 -37.7331 174 -38.0382 175 -37.8702 176 -38.1839 177 -38.2755 178 -37.2854 179 -37.6912 180 -37.3841 181 -37.2123 182 -37.8875 183 -38.1199 184 -38.1940 185 -37.7473 186 -38.3357 187 -38.3718 188 -37.7176 189 -37.7596 190 -37.6127 191 -37.8267 192 -36.9034 193 -37.0586 194 -37.3479 195 -37.5911 196 -39.8529 197 -36.8252 E-fermi : -0.4047 XC(G=0): -7.3472 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9935 2.00000 2 -22.6686 2.00000 3 -22.6638 2.00000 4 -22.6312 2.00000 5 -22.6160 2.00000 6 -22.5819 2.00000 7 -22.5728 2.00000 8 -22.5389 2.00000 9 -22.4698 2.00000 10 -22.4467 2.00000 11 -22.4032 2.00000 12 -22.4006 2.00000 13 -22.3538 2.00000 14 -22.2967 2.00000 15 -22.2274 2.00000 16 -22.1060 2.00000 17 -22.0928 2.00000 18 -21.9843 2.00000 19 -21.9349 2.00000 20 -21.8984 2.00000 21 -21.8851 2.00000 22 -21.8683 2.00000 23 -21.7974 2.00000 24 -21.7426 2.00000 25 -21.4956 2.00000 26 -20.2756 2.00000 27 -19.9576 2.00000 28 -19.8914 2.00000 29 -19.8759 2.00000 30 -19.7745 2.00000 31 -19.7348 2.00000 32 -19.7346 2.00000 33 -19.6931 2.00000 34 -19.6478 2.00000 35 -19.3862 2.00000 36 -18.1647 2.00000 37 -18.1069 2.00000 38 -17.9784 2.00000 39 -17.9334 2.00000 40 -17.7556 2.00000 41 -17.2845 2.00000 42 -17.1345 2.00000 43 -17.1188 2.00000 44 -16.9809 2.00000 45 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-75.49996 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1205033 -16.7260299 -19.2234620 2.3688400 -1.3485367 4.4900337 in kB -13.1222732 -10.9084515 -12.5372371 1.5449199 -0.8794943 2.9283288 external PRESSURE = -12.1893206 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-1428.6392736103 eV energy without entropy= -1428.6882403253 energy(sigma->0) = -1428.65559585 d Force = 0.1042586E-03[ 0.803E-04, 0.128E-03] d Energy = 0.1081685E-03-0.391E-05 d Force =-0.4372169E+00[-0.437E+00,-0.437E+00] d Ewald =-0.4372170E+00 0.569E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.7705807E-04 (-0.6766132E-02) number of electron 692.0000092 magnetization augmentation part 29.5086408 magnetization free energy = -0.142863919882E+04 energy without entropy= -0.142868809872E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1178190E-03 (-0.1492740E-03) number of electron 692.0000092 magnetization augmentation part 29.5085614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9269 0.9269 free energy = -0.142863931664E+04 energy without entropy= -0.142868821120E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 3) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) : 0.8548959E-05 (-0.4011540E-05) number of electron 692.0000092 magnetization augmentation part 29.5085614 magnetization free energy = -0.142863930809E+04 energy without 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pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.133 -4.362 -0.455 -0.030 -0.312 -0.106 -0.003 -0.069 -4.362 2.235 0.288 0.051 0.239 0.068 0.003 0.045 -0.455 0.288 1.890 -0.198 0.246 0.204 -0.039 0.035 -0.030 0.051 -0.198 1.398 0.209 -0.039 0.119 0.027 -0.312 0.239 0.246 0.209 1.525 0.034 0.028 0.130 -0.106 0.068 0.204 -0.039 0.034 0.026 -0.006 0.006 -0.003 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3789.49044 178.64798 -2972.62976 -173.98915 2249.94693 1135.13976 Hartree 6035.98863 9715.29879 6524.04172 -301.82684 1147.61839 219.26304 E(xc) -2772.59604 -2774.19364 -2772.12178 1.00667 5.76953 4.90934 Local -10879.80720-18613.36990-12239.53287 502.80284 -3326.78076 -1274.30441 n-local -1259.89628 -1258.70243 -1257.88763 -8.25149 0.12969 -5.21846 augment 137.11876 139.36718 140.81188 -0.35789 2.28631 0.23133 Kinetic 11612.78762 11700.48551 11662.28867 -17.01482 -80.31311 -75.50921 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0805695 -16.6521263 -19.2153795 2.3693154 -1.3430085 4.5113754 in kB -13.0962290 -10.8602527 -12.5319658 1.5452299 -0.8758889 2.9422475 external PRESSURE = -12.1628159 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.503E+02 -.120E+02 -.771E+02 0.539E+02 0.132E+02 0.794E+02 -.353E+01 -.115E+01 -.226E+01 -.483E-03 0.159E-02 -.197E-02 -.574E+02 0.716E+02 -.958E+02 0.579E+02 -.723E+02 0.963E+02 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0.013941 4.03803 2.71136 3.05738 0.001647 0.010032 0.014044 2.85215 3.46579 0.99111 0.000346 0.004484 0.004774 5.86496 1.53305 12.05420 -0.002871 -0.000797 -0.009802 7.06925 0.84892 0.61616 0.010731 -0.004858 -0.007406 11.29005 6.64903 10.35152 -0.002738 -0.002399 -0.004519 3.75488 2.88223 12.22070 -0.015895 -0.001042 -0.009479 ----------------------------------------------------------------------------------- total drift: -0.021782 -0.024783 0.021778 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6393080869 eV energy without entropy= -1428.6881652422 energy(sigma->0) = -1428.65559381 d Force = 0.3758993E-04[-0.855E-04, 0.161E-03] d Energy = 0.3447654E-04 0.311E-05 d Force =-0.8748415E+00[-0.875E+00,-0.875E+00] d Ewald =-0.8748412E+00-0.300E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.9874057E-05 (-0.8553583E-03) number of electron 692.0000092 magnetization augmentation part 29.5084844 magnetization free energy = -0.142863930676E+04 energy without entropy= -0.142868815393E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1810651E-04 (-0.2199301E-04) number of electron 692.0000092 magnetization augmentation part 29.5085011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7639 0.7639 free energy = -0.142863932487E+04 energy without entropy= -0.142868813177E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 3) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1631786E-05 (-0.4545000E-06) number of electron 692.0000092 magnetization augmentation part 29.5085011 magnetization free energy = -0.142863932324E+04 energy without entropy= -0.142868813552E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1536 2 -55.2430 3 -55.2615 4 -57.1725 5 -55.1087 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----------------------------------------------------------------------------------- total drift: -0.019388 -0.029577 0.033480 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6393232365 eV energy without entropy= -1428.6881355220 energy(sigma->0) = -1428.65559400 d Force = 0.1642623E-04[ 0.315E-05, 0.297E-04] d Energy = 0.1514963E-04 0.128E-05 d Force = 0.3039085E+00[ 0.304E+00, 0.304E+00] d Ewald = 0.3039078E+00 0.670E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2102115E-03 (-0.4846290E-02) number of electron 692.0000092 magnetization augmentation part 29.5084285 magnetization free energy = -0.142863953508E+04 energy without entropy= -0.142868829136E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.8549741E-04 (-0.1055535E-03) number of electron 692.0000092 magnetization augmentation part 29.5084428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9325 0.9325 free energy = -0.142863962058E+04 energy without entropy= -0.142868837415E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 3) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.5606700E-05 (-0.2412618E-05) number of electron 692.0000092 magnetization augmentation part 29.5084428 magnetization free energy = -0.142863961497E+04 energy without entropy= -0.142868834621E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1533 2 -55.2433 3 -55.2615 4 -57.1719 5 -55.1086 6 -55.3123 7 -55.3276 8 -55.2111 9 -57.2508 10 -57.2705 11 -55.3604 12 -54.4443 13 -54.3251 14 -55.8759 15 -54.3754 16 -54.4946 17 -55.6866 18 -54.2642 19 -54.3667 20 -55.4126 21 -54.4195 22 -54.2579 23 -57.4335 24 -55.5437 25 -55.5384 26 -57.4750 27 -55.4408 28 -55.5478 29 -55.5153 30 -55.3640 31 -57.4139 32 -57.4549 33 -55.3304 34 -54.1340 35 -54.0849 36 -55.4433 37 -53.8917 38 -54.1537 39 -55.5868 40 -54.1534 41 -54.3211 42 -55.2693 43 -54.2813 44 -54.1415 45 -57.3190 46 -55.3481 47 -55.4283 48 -57.3129 49 -55.2963 50 -55.4972 51 -55.2722 52 -55.2187 53 -56.9573 54 -57.5073 55 -55.3854 56 -54.2160 57 -54.3055 58 -55.7156 59 -54.1908 60 -54.2882 61 -55.9944 62 -54.4020 63 -54.5745 64 -55.4184 65 -54.6778 66 -54.5212 67 -57.2317 68 -55.4075 69 -55.4052 70 -57.2928 71 -55.2453 72 -55.3493 73 -55.3977 74 -55.3275 75 -57.3389 76 -57.1822 77 -55.3288 78 -54.1909 79 -54.2419 80 -55.7667 81 -54.1532 82 -54.2033 83 -56.4626 84 -55.0514 85 -55.0467 86 -56.0598 87 -55.1934 88 -54.6322 89 -57.8839 90 -55.6143 91 -55.6185 92 -57.7283 93 -55.4252 94 -55.4538 95 -55.4369 96 -55.4152 97 -57.3614 98 -57.3047 99 -55.4608 100 -54.5575 101 -54.4441 102 -55.8771 103 -54.3278 104 -54.5348 105 -55.4738 106 -53.8022 107 -53.8642 108 -53.6638 109 -53.9913 110 -54.0592 111 -70.2730 112 -70.6291 113 -70.9182 114 -70.8826 115 -70.6986 116 -70.5753 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194 -37.3449 195 -37.5912 196 -39.8513 197 -36.8255 E-fermi : -0.4036 XC(G=0): -7.3471 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9934 2.00000 2 -22.6696 2.00000 3 -22.6656 2.00000 4 -22.6307 2.00000 5 -22.6153 2.00000 6 -22.5814 2.00000 7 -22.5720 2.00000 8 -22.5386 2.00000 9 -22.4700 2.00000 10 -22.4462 2.00000 11 -22.4032 2.00000 12 -22.4007 2.00000 13 -22.3561 2.00000 14 -22.2960 2.00000 15 -22.2270 2.00000 16 -22.1056 2.00000 17 -22.0924 2.00000 18 -21.9841 2.00000 19 -21.9344 2.00000 20 -21.8986 2.00000 21 -21.8866 2.00000 22 -21.8679 2.00000 23 -21.7964 2.00000 24 -21.7422 2.00000 25 -21.4936 2.00000 26 -20.2760 2.00000 27 -19.9570 2.00000 28 -19.8917 2.00000 29 -19.8756 2.00000 30 -19.7736 2.00000 31 -19.7358 2.00000 32 -19.7338 2.00000 33 -19.6935 2.00000 34 -19.6503 2.00000 35 -19.3853 2.00000 36 -18.1650 2.00000 37 -18.1066 2.00000 38 -17.9784 2.00000 39 -17.9334 2.00000 40 -17.7562 2.00000 41 -17.2848 2.00000 42 -17.1355 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10.41585 2.41282 0.006047 -0.000323 -0.010376 5.39894 11.68865 4.53838 0.000793 0.002135 -0.001374 2.22521 9.29674 6.20572 -0.009367 -0.000451 0.005048 2.06939 8.01112 4.08263 -0.006948 -0.000986 -0.001433 6.50873 11.64782 6.71491 0.004212 0.004738 0.007951 7.52497 0.09896 7.73549 -0.001624 0.005969 0.002721 3.61029 1.73403 8.50696 -0.003147 0.004563 -0.002241 2.58812 13.22988 7.48932 -0.001814 -0.003218 0.002759 5.38882 6.21643 9.66344 0.002576 0.013074 0.002831 8.93662 3.32649 11.87118 -0.001823 -0.006020 0.005876 10.28531 7.73604 0.76742 0.000936 0.001074 0.011299 12.02206 9.47993 0.85239 0.006215 0.005551 0.009112 10.15648 11.52379 11.02811 0.004335 0.005333 -0.011399 8.42532 9.77220 10.90825 -0.001773 -0.008376 -0.006523 1.24204 11.88888 0.10251 -0.002549 0.002992 0.007568 1.80777 12.58714 2.41916 0.004204 -0.001128 0.003831 11.07624 13.13446 3.24414 -0.007405 0.004829 0.003612 10.51201 12.33758 0.97491 0.005787 0.002809 -0.002102 1.47047 1.83928 7.59977 0.006787 0.002070 0.000465 10.92429 12.28571 7.70462 0.004541 0.008600 0.003034 9.80555 1.12109 11.93219 -0.011671 0.000302 -0.004048 9.15330 1.90719 0.69885 0.000551 0.000056 -0.000520 13.27619 2.69441 1.64038 0.000074 -0.001795 0.002816 0.48208 1.86291 12.88729 0.002911 -0.001609 -0.003830 8.95319 4.09726 1.17953 -0.000630 -0.002126 -0.000450 7.04567 5.28062 2.23304 -0.003098 0.001181 -0.006185 8.49434 4.16313 6.12404 -0.002157 0.001400 0.007508 10.38905 2.92626 5.06276 -0.002432 -0.000998 -0.003635 7.25505 9.14534 7.21385 0.002427 0.009569 0.004132 3.13887 6.19372 7.17339 -0.000851 -0.004720 -0.004343 1.10660 10.20455 9.27824 -0.005409 -0.012032 -0.000370 13.42048 12.20255 9.92240 -0.002640 -0.005137 -0.000831 3.58711 0.31992 11.52086 -0.002047 0.000843 0.001425 4.74829 11.73844 11.01640 0.009017 -0.008982 0.000277 13.23934 3.37984 11.20427 0.004064 -0.002704 0.005157 11.51093 3.44425 9.41770 0.008532 0.001235 0.000735 1.17177 5.03390 6.91227 -0.005674 -0.007535 0.005872 2.91287 4.40516 8.55207 -0.005072 -0.004941 -0.002037 11.81871 7.33083 3.72361 0.002283 -0.003384 0.001714 9.73828 8.46307 8.22665 -0.004758 0.004799 0.013540 7.79583 10.69700 2.45942 0.002477 -0.006102 -0.000186 6.38300 12.59870 1.73430 -0.002459 -0.002336 -0.004903 7.87512 1.42178 5.00620 0.007428 -0.003126 0.005914 9.29783 13.04882 5.74217 0.013944 -0.003756 0.014366 4.03836 2.71146 3.05765 0.002850 0.009146 0.010790 2.85217 3.46584 0.99144 0.001174 0.003881 0.004281 5.86472 1.53281 12.05412 -0.003300 -0.000606 -0.007802 7.06928 0.84877 0.61606 0.008582 -0.003773 -0.006600 11.29013 6.64884 10.35156 -0.001838 -0.002850 -0.003625 3.75470 2.88215 12.22091 -0.014875 -0.001371 -0.009015 ----------------------------------------------------------------------------------- total drift: -0.022986 -0.022700 0.016340 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6396149705 eV energy without entropy= -1428.6883462087 energy(sigma->0) = -1428.65585872 d Force = 0.2923590E-03[ 0.252E-03, 0.333E-03] d Energy = 0.2917340E-03 0.625E-06 d Force =-0.5783388E+00[-0.578E+00,-0.578E+00] d Ewald =-0.5783382E+00-0.602E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000292 1 .order -0.000292 -0.000333 -0.000252 (g-gl).g = 0.327E-02 g.g = 0.282E-02 gl.gl = 0.215E-02 g(Force) = 0.282E-02 g(Stress)= 0.000E+00 ortho =-0.393E-04 gamma = 1.52368 trial = 0.12034 opt step = 0.48137 (harmonic = 0.49590) maximal distance =0.00247231 next E = -1428.640009 (d E = -0.00069) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2999710E-03 (-0.4321592E-01) number of electron 692.0000094 magnetization augmentation part 29.5082515 magnetization free energy = -0.142863932061E+04 energy without entropy= -0.142868795378E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.7203534E-03 (-0.9100025E-03) number of electron 692.0000094 magnetization augmentation part 29.5082975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9776 0.9776 free energy = -0.142864004096E+04 energy without entropy= -0.142868864517E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.4429989E-04 (-0.2430410E-04) number of electron 692.0000094 magnetization augmentation part 29.5083557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4983 0.9868 2.0098 free energy = -0.142863999666E+04 energy without entropy= -0.142868856942E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1054992E-05 (-0.1092449E-04) number of electron 692.0000094 magnetization augmentation part 29.5082717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 2.3028 0.9392 0.9392 free energy = -0.142863999771E+04 energy without entropy= -0.142868851919E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 5) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.1763692E-07 (-0.1923938E-05) number of electron 692.0000094 magnetization augmentation part 29.5082717 magnetization free energy = -0.142863999770E+04 energy without entropy= -0.142868851068E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1527 2 -55.2438 3 -55.2618 4 -57.1719 5 -55.1096 6 -55.3129 7 -55.3283 8 -55.2114 9 -57.2516 10 -57.2725 11 -55.3627 12 -54.4467 13 -54.3274 14 -55.8772 15 -54.3769 16 -54.4969 17 -55.6859 18 -54.2634 19 -54.3665 20 -55.4121 21 -54.4190 22 -54.2566 23 -57.4336 24 -55.5425 25 -55.5372 26 -57.4738 27 -55.4396 28 -55.5467 29 -55.5145 30 -55.3626 31 -57.4129 32 -57.4561 33 -55.3296 34 -54.1337 35 -54.0832 36 -55.4425 37 -53.8904 38 -54.1536 39 -55.5871 40 -54.1537 41 -54.3216 42 -55.2694 43 -54.2817 44 -54.1420 45 -57.3187 46 -55.3478 47 -55.4281 48 -57.3123 49 -55.2965 50 -55.4970 51 -55.2719 52 -55.2182 53 -56.9572 54 -57.5076 55 -55.3843 56 -54.2144 57 -54.3043 58 -55.7147 59 -54.1900 60 -54.2876 61 -55.9935 62 -54.4004 63 -54.5735 64 -55.4180 65 -54.6772 66 -54.5203 67 -57.2303 68 -55.4072 69 -55.4049 70 -57.2919 71 -55.2455 72 -55.3492 73 -55.3980 74 -55.3280 75 -57.3385 76 -57.1852 77 -55.3306 78 -54.1921 79 -54.2427 80 -55.7680 81 -54.1548 82 -54.2053 83 -56.4606 84 -55.0501 85 -55.0447 86 -56.0581 87 -55.1932 88 -54.6301 89 -57.8834 90 -55.6139 91 -55.6182 92 -57.7297 93 -55.4244 94 -55.4531 95 -55.4364 96 -55.4140 97 -57.3613 98 -57.3044 99 -55.4612 100 -54.5583 101 -54.4446 102 -55.8770 103 -54.3281 104 -54.5346 105 -55.4727 106 -53.8011 107 -53.8641 108 -53.6630 109 -53.9913 110 -54.0586 111 -70.2734 112 -70.6311 113 -70.9167 114 -70.8848 115 -70.6976 116 -70.5736 117 -70.6053 118 -70.7100 119 -71.1986 120 -70.8066 121 -77.2699 122 -75.8447 123 -75.8158 124 -75.9511 125 -76.0091 126 -76.8720 127 -76.1067 128 -76.1944 129 -76.1507 130 -76.1603 131 -77.3074 132 -76.0968 133 -75.9470 134 -75.5390 135 -75.7599 136 -77.1972 137 -75.8591 138 -76.0230 139 -76.0204 140 -75.8920 141 -77.1454 142 -76.7011 143 -76.4542 144 -76.0756 145 -75.9931 146 -37.9631 147 -38.1167 148 -37.6327 149 -37.6400 150 -37.7646 151 -37.7746 152 -37.4816 153 -37.5148 154 -37.7557 155 -37.6624 156 -38.4156 157 -38.2260 158 -37.2928 159 -37.4231 160 -36.9705 161 -37.2877 162 -37.3421 163 -37.4348 164 -37.5894 165 -37.4505 166 -38.2988 167 -38.1322 168 -37.2509 169 -37.7229 170 -37.4171 171 -37.4450 172 -37.6359 173 -37.7338 174 -38.0404 175 -37.8720 176 -38.1831 177 -38.2693 178 -37.2838 179 -37.6946 180 -37.3864 181 -37.2175 182 -37.8849 183 -38.1213 184 -38.1856 185 -37.7477 186 -38.3411 187 -38.3786 188 -37.7141 189 -37.7603 190 -37.6085 191 -37.8308 192 -36.8990 193 -37.0527 194 -37.3420 195 -37.5896 196 -39.8496 197 -36.8258 E-fermi : -0.4027 XC(G=0): -7.3471 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9914 2.00000 2 -22.6692 2.00000 3 -22.6668 2.00000 4 -22.6296 2.00000 5 -22.6155 2.00000 6 -22.5788 2.00000 7 -22.5712 2.00000 8 -22.5378 2.00000 9 -22.4704 2.00000 10 -22.4459 2.00000 11 -22.4034 2.00000 12 -22.3996 2.00000 13 -22.3563 2.00000 14 -22.2963 2.00000 15 -22.2233 2.00000 16 -22.1073 2.00000 17 -22.0890 2.00000 18 -21.9834 2.00000 19 -21.9335 2.00000 20 -21.8988 2.00000 21 -21.8881 2.00000 22 -21.8639 2.00000 23 -21.8008 2.00000 24 -21.7384 2.00000 25 -21.4960 2.00000 26 -20.2769 2.00000 27 -19.9557 2.00000 28 -19.8928 2.00000 29 -19.8751 2.00000 30 -19.7730 2.00000 31 -19.7381 2.00000 32 -19.7331 2.00000 33 -19.6942 2.00000 34 -19.6534 2.00000 35 -19.3841 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----------------------------------------------------------------------------------------------- 0.102E+02 0.381E+01 0.596E+02 0.355E-12 -.412E-12 0.167E-12 -.102E+02 -.383E+01 -.595E+02 -.428E-02 -.131E-02 -.389E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61865 6.01365 11.87750 -0.020658 -0.014697 -0.006136 0.30850 6.71912 12.47737 -0.003761 -0.007276 -0.001571 0.39133 7.99262 11.89558 0.017152 -0.007466 0.021422 12.78144 8.10282 10.86561 -0.013433 -0.000239 -0.005539 1.31131 8.93973 12.32984 0.008724 0.017886 -0.001951 2.12154 8.53040 13.38294 0.002221 0.008137 -0.000437 2.04836 7.24970 0.47863 0.012658 0.005284 0.010718 1.14709 6.29165 0.03048 0.005333 -0.007694 0.014857 2.89378 7.22692 1.70048 -0.003070 -0.008553 0.002011 3.01195 9.36601 0.75327 -0.000070 -0.000884 -0.003870 3.65682 9.13068 3.12213 -0.001323 0.002067 0.001930 4.59450 10.15274 3.25568 0.007122 0.013021 0.005321 4.68593 10.87195 4.44889 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6399976971 eV energy without entropy= -1428.6885106845 energy(sigma->0) = -1428.65616869 d Force = 0.3625838E-03[-0.308E-04, 0.756E-03] d Energy = 0.3827266E-03-0.201E-04 d Force =-0.1734091E+01[-0.173E+01,-0.173E+01] d Ewald =-0.1734089E+01-0.155E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2910125E-03 (-0.7044753E-02) number of electron 692.0000095 magnetization augmentation part 29.5082370 magnetization free energy = -0.142864028873E+04 energy without entropy= -0.142868878031E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1239789E-03 (-0.1537074E-03) number of electron 692.0000095 magnetization augmentation part 29.5084648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9620 0.9620 free energy = -0.142864041271E+04 energy without entropy= -0.142868889727E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 3) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.8103132E-05 (-0.3847711E-05) number of electron 692.0000095 magnetization augmentation part 29.5084648 magnetization free energy = -0.142864040460E+04 energy without entropy= -0.142868890953E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1528 2 -55.2436 3 -55.2613 4 -57.1712 5 -55.1091 6 -55.3126 7 -55.3278 8 -55.2115 9 -57.2521 10 -57.2730 11 -55.3636 12 -54.4478 13 -54.3285 14 -55.8772 15 -54.3778 16 -54.4974 17 -55.6858 18 -54.2632 19 -54.3667 20 -55.4124 21 -54.4192 22 -54.2564 23 -57.4336 24 -55.5421 25 -55.5370 26 -57.4732 27 -55.4391 28 -55.5459 29 -55.5141 30 -55.3626 31 -57.4128 32 -57.4558 33 -55.3293 34 -54.1336 35 -54.0833 36 -55.4424 37 -53.8905 38 -54.1535 39 -55.5870 40 -54.1535 41 -54.3218 42 -55.2694 43 -54.2820 44 -54.1420 45 -57.3190 46 -55.3476 47 -55.4280 48 -57.3124 49 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.120 -4.354 -0.451 -0.031 -0.310 -0.105 -0.003 -0.069 -4.354 2.230 0.285 0.052 0.238 0.067 0.003 0.045 -0.451 0.285 1.888 -0.198 0.245 0.204 -0.039 0.035 -0.031 0.052 -0.198 1.398 0.210 -0.039 0.119 0.027 -0.310 0.238 0.245 0.210 1.525 0.034 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0909499 -16.5540311 -19.2915514 2.4136803 -1.3714564 4.5946530 in kB -13.1029989 -10.7962766 -12.5816439 1.5741640 -0.8944421 2.9965598 external PRESSURE = -12.1603065 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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12.21279 -0.000496 0.006091 -0.007589 10.56964 1.49574 12.60905 -0.002970 -0.001552 -0.000792 10.20166 1.94452 0.40581 -0.008511 0.002123 -0.001531 11.17142 2.41157 1.29463 -0.008402 0.002905 -0.008832 12.51766 2.37436 0.92275 -0.003290 0.002961 0.002545 12.89338 1.90190 13.13863 -0.003544 -0.000621 0.001437 9.77454 3.41052 3.05510 0.004067 -0.003568 -0.002066 8.82535 4.05908 2.25774 0.001315 -0.002726 -0.005762 7.76188 4.74272 2.85427 -0.002528 0.005793 0.007137 7.63607 4.78346 4.24145 -0.018758 0.008528 0.004002 8.58040 4.11754 5.03582 -0.004591 0.009815 -0.003400 9.63800 3.43167 4.45156 -0.000552 -0.000746 0.002586 5.40250 5.41282 5.41222 -0.003034 -0.012229 -0.003452 5.12677 6.55560 6.35806 -0.004091 0.000907 0.002872 6.23643 7.40965 6.34575 -0.011553 -0.001675 0.005503 7.18256 6.91610 5.32141 0.001897 -0.004465 -0.007193 6.38002 8.49431 7.20770 -0.011783 0.007673 0.015253 5.30903 8.70606 8.06537 -0.001222 0.013921 0.002270 4.15562 7.92014 8.02960 0.005857 -0.004785 -0.012909 4.03323 6.81145 7.18722 -0.014083 0.005710 0.001812 3.15184 8.54949 8.93661 -0.012070 -0.013997 -0.007069 5.10823 9.81205 9.03348 0.010466 -0.016463 -0.018850 3.04723 10.84589 10.00329 -0.007072 0.006712 0.005075 1.68315 11.00417 9.73390 0.000311 -0.007902 -0.005221 1.01787 12.17673 10.08385 -0.002418 -0.004151 -0.002180 1.72354 13.25679 10.62231 -0.006113 0.001697 -0.001755 3.05360 13.05602 11.00749 -0.006130 0.005248 -0.001068 3.70773 11.85653 10.72453 -0.005653 0.005041 0.004684 1.49973 3.64292 10.03205 -0.002927 0.006110 0.000516 0.09583 3.07561 10.19306 -0.000883 -0.023805 0.012481 12.56799 3.60862 9.20990 0.001248 0.005119 0.001987 12.96235 4.32939 8.13400 0.016866 -0.000347 -0.002273 0.90079 4.54927 7.85050 -0.004291 0.005858 -0.011396 1.86039 4.19323 8.73475 -0.006071 0.000632 -0.027453 11.07990 5.90676 7.93557 -0.007471 0.006502 0.000552 10.87255 7.03664 7.02273 0.005241 -0.015738 -0.002073 11.51408 6.75207 5.80820 0.001597 -0.007499 0.002505 12.29694 5.50346 5.98979 -0.000154 -0.001410 0.008353 11.38873 7.57953 4.69464 -0.008766 0.003350 0.007751 10.63196 8.72666 4.91184 -0.005496 0.007120 -0.005002 10.10967 9.05708 6.16434 -0.000645 0.007760 -0.007481 10.18899 8.21940 7.26496 0.007599 -0.010788 -0.008300 9.33204 10.30559 6.04052 -0.008487 0.006771 0.005537 10.09985 9.71272 3.93381 0.003219 -0.005680 0.008473 8.61792 11.74370 4.15827 0.006426 -0.009504 -0.001845 7.82435 11.63561 3.01216 -0.005838 -0.007074 -0.004544 7.03810 12.71128 2.59751 0.003477 0.004857 -0.000348 7.04855 0.36170 3.34175 0.003897 0.005945 0.006557 7.88627 0.48282 4.45593 0.000760 0.010666 -0.000678 8.67088 12.95544 4.85966 -0.006120 0.006531 0.000170 5.60044 1.72642 1.94983 -0.004020 0.003762 -0.006609 4.41780 2.46217 2.06639 -0.001627 0.001011 -0.000886 3.76726 2.87713 0.90725 -0.002469 0.006472 0.008069 4.27815 2.55325 13.11734 -0.005935 -0.002917 0.007838 5.45592 1.81178 13.02552 0.002563 -0.003358 -0.002012 6.13717 1.40445 0.70136 -0.007864 0.002457 -0.001795 12.07458 6.90323 10.96137 -0.002897 -0.018350 0.002793 3.39075 8.54717 1.85293 0.003047 0.005264 -0.005365 6.18544 2.16170 8.85038 0.011569 0.011384 0.013263 8.41628 7.47691 12.33794 -0.008151 0.003935 -0.001170 13.38616 13.07740 4.38984 0.002586 0.001611 0.008708 12.27770 1.06237 10.89653 0.004773 -0.002327 -0.012033 6.71457 5.66341 4.90332 -0.004728 -0.003980 0.001202 3.75062 9.72019 9.46944 0.015242 -0.001071 -0.007477 12.04368 5.06963 7.33690 0.002706 -0.000522 -0.015225 9.30830 10.62182 4.67769 -0.005678 -0.002622 0.031369 3.79832 11.17717 6.72097 0.004038 -0.003679 -0.014167 12.20113 4.88828 12.12213 0.006643 0.008814 -0.002567 12.53131 9.00753 10.08233 0.004508 0.004368 -0.008134 3.09206 6.30096 2.47251 -0.002131 0.009313 0.002861 3.31902 10.53878 0.60761 -0.000634 0.001211 -0.001164 12.25226 11.52303 12.64001 0.014325 0.013746 0.003739 7.75966 1.06555 10.20785 0.002566 -0.008374 0.008340 4.80695 3.83763 7.97461 0.008055 0.002896 0.001475 9.76762 5.78213 13.27371 -0.008636 0.005268 -0.004240 6.51221 8.45341 11.35083 0.001627 0.005004 0.001676 10.92087 2.79340 2.60514 0.003275 -0.000557 0.002016 11.94333 11.34903 5.04620 -0.000995 -0.006441 0.002995 1.50674 1.26227 4.57239 -0.001316 -0.002850 -0.001177 10.35300 13.37189 10.31554 -0.009855 -0.000370 -0.005173 2.27297 3.70120 10.99453 0.015632 -0.009102 0.008738 1.22727 1.01043 10.82758 0.014102 -0.014002 0.004237 4.70213 4.46495 5.12389 -0.005941 -0.003683 -0.005766 8.18089 7.47134 4.88361 0.001863 0.007700 0.005057 2.01329 8.14874 9.15006 0.007209 0.005193 0.000524 5.91922 10.65558 9.36737 -0.000277 0.008089 0.005327 6.23068 1.44076 3.14772 0.013674 -0.008880 0.008583 10.52875 5.69824 9.01535 0.004781 0.002187 -0.007973 13.04137 4.93902 5.20775 -0.004568 -0.005440 0.001659 8.77482 10.92204 6.94582 0.008985 -0.005770 -0.014636 10.24418 9.73398 2.72644 0.001695 -0.002568 -0.010503 1.35181 9.94544 11.91645 0.004243 -0.006284 0.005542 1.05519 5.30615 0.48845 -0.003984 0.002215 0.000922 5.22937 10.41665 2.41250 0.002191 -0.000287 -0.002648 5.39938 11.68926 4.53839 -0.002102 -0.000903 0.002490 2.22521 9.29912 6.20578 -0.012121 -0.002193 0.006496 2.06797 8.01333 4.08310 -0.001551 0.001743 -0.002454 6.50944 11.64880 6.71618 0.012647 -0.008864 0.000266 7.52590 0.09900 7.73650 -0.002540 0.008299 0.003332 3.61008 1.73412 8.50739 0.001411 0.003381 -0.003706 2.58937 13.23074 7.48916 -0.014412 -0.006106 0.001085 5.39080 6.21740 9.66215 0.001610 0.013273 0.002525 8.93641 3.32673 11.87231 -0.003145 -0.007543 0.005687 10.28467 7.73713 0.76836 0.003124 0.010088 0.004262 12.02147 9.48040 0.85267 0.010688 0.010420 0.011587 10.15866 11.52273 11.02618 0.003140 0.006404 -0.012394 8.42694 9.77157 10.90615 0.004437 -0.009025 0.000054 1.24180 11.88837 0.10263 0.003004 0.001014 0.003988 1.80792 12.58565 2.41934 0.004318 0.000299 0.006381 11.07569 13.13457 3.24382 -0.005442 0.002460 0.002370 10.51219 12.33784 0.97448 0.000435 0.001948 -0.004653 1.47040 1.83913 7.59948 -0.000546 -0.004506 0.000597 10.92394 12.28604 7.70451 -0.001995 0.003104 0.000403 9.80460 1.12110 11.93146 -0.008518 0.004399 0.001155 9.15238 1.90774 0.69759 0.000181 0.001657 0.003238 13.27526 2.69424 1.63997 0.001385 -0.001699 0.001718 0.48164 1.86244 12.88712 -0.001570 -0.001320 -0.005170 8.95219 4.09783 1.17945 0.000156 -0.002215 -0.014846 7.04464 5.28060 2.23254 -0.001435 -0.000334 -0.002480 8.49394 4.16314 6.12371 -0.000716 -0.000499 0.005150 10.38831 2.92685 5.06175 0.004856 -0.006297 -0.001081 7.25383 9.14559 7.21390 -0.005689 0.003621 0.003649 3.13791 6.19327 7.17274 0.006648 -0.000176 -0.003963 1.10548 10.20431 9.27721 -0.002216 -0.000682 0.005771 13.41975 12.20196 9.92192 -0.010693 0.002218 -0.000101 3.58616 0.31989 11.51979 -0.000376 -0.004479 0.000578 4.74765 11.73913 11.01609 0.005145 -0.015169 -0.003906 13.24090 3.37925 11.20396 0.005692 0.000036 -0.003049 11.51168 3.44414 9.41828 -0.004386 0.000988 0.003012 1.17115 5.03360 6.91111 -0.005482 -0.013532 0.015284 2.91297 4.40390 8.54979 0.002950 -0.004471 -0.001498 11.81905 7.33042 3.72429 0.003505 -0.004769 -0.004039 9.73907 8.46260 8.22741 -0.007525 0.006803 0.012862 7.79534 10.69639 2.45996 0.005187 0.003679 0.006355 6.38374 12.59832 1.73475 -0.003612 0.000149 -0.007011 7.87622 1.42156 5.00679 0.009918 -0.010401 0.002752 9.29827 13.04864 5.74321 0.015027 -0.009091 0.014354 4.04076 2.71209 3.05936 0.006664 0.005831 -0.003749 2.85246 3.46605 0.99379 0.006100 0.000359 0.000685 5.86293 1.53108 12.05373 -0.004552 0.000183 0.001398 7.06942 0.84767 0.61540 -0.002490 0.001855 -0.002755 11.29083 6.64745 10.35193 0.003350 -0.003777 0.001124 3.75346 2.88155 12.22241 -0.010310 -0.002730 -0.007531 ----------------------------------------------------------------------------------- total drift: -0.018599 -0.018371 0.028196 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6404046031 eV energy without entropy= -1428.6889095268 energy(sigma->0) = -1428.65657291 d Force = 0.3997030E-03[ 0.298E-03, 0.501E-03] d Energy = 0.4069060E-03-0.720E-05 d Force =-0.6360842E+00[-0.636E+00,-0.636E+00] d Ewald =-0.6360840E+00-0.162E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000407 1 .order -0.000400 -0.000501 -0.000298 (g-gl).g = 0.194E-02 g.g = 0.266E-02 gl.gl = 0.282E-02 g(Force) = 0.266E-02 g(Stress)= 0.000E+00 ortho =-0.853E-04 gamma = 0.68802 trial = 0.19255 opt step = 0.47571 (harmonic = 0.47571) maximal distance =0.00172697 next E = -1428.640617 (d E = -0.00062) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2110292E-04 (-0.1508075E-01) number of electron 692.0000097 magnetization augmentation part 29.5083045 magnetization free energy = -0.142864039160E+04 energy without entropy= -0.142868888819E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2461674E-03 (-0.3173777E-03) number of electron 692.0000097 magnetization augmentation part 29.5086512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0000 1.0000 free energy = -0.142864063777E+04 energy without entropy= -0.142868916464E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1760576E-04 (-0.8740936E-05) number of electron 692.0000097 magnetization augmentation part 29.5086429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4977 0.9793 2.0161 free energy = -0.142864062017E+04 energy without entropy= -0.142868918724E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.3859386E-06 (-0.3784132E-05) number of electron 692.0000097 magnetization augmentation part 29.5086429 magnetization free energy = -0.142864061978E+04 energy without entropy= -0.142868918954E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1524 2 -55.2432 3 -55.2613 4 -57.1727 5 -55.1090 6 -55.3126 7 -55.3281 8 -55.2113 9 -57.2524 10 -57.2727 11 -55.3646 12 -54.4491 13 -54.3293 14 -55.8770 15 -54.3791 16 -54.4987 17 -55.6848 18 -54.2620 19 -54.3655 20 -55.4119 21 -54.4186 22 -54.2554 23 -57.4331 24 -55.5409 25 -55.5362 26 -57.4729 27 -55.4387 28 -55.5450 29 -55.5135 30 -55.3622 31 -57.4127 32 -57.4555 33 -55.3295 34 -54.1339 35 -54.0841 36 -55.4433 37 -53.8908 38 -54.1535 39 -55.5883 40 -54.1541 41 -54.3229 42 -55.2709 43 -54.2833 44 -54.1431 45 -57.3191 46 -55.3478 47 -55.4281 48 -57.3132 49 -55.2961 50 -55.4971 51 -55.2723 52 -55.2183 53 -56.9583 54 -57.5088 55 -55.3860 56 -54.2155 57 -54.3050 58 -55.7162 59 -54.1913 60 -54.2894 61 -55.9935 62 -54.3995 63 -54.5728 64 -55.4168 65 -54.6766 66 -54.5191 67 -57.2308 68 -55.4058 69 -55.4037 70 -57.2920 71 -55.2442 72 -55.3471 73 -55.3976 74 -55.3272 75 -57.3362 76 -57.1834 77 -55.3279 78 -54.1901 79 -54.2405 80 -55.7663 81 -54.1520 82 -54.2039 83 -56.4632 84 -55.0509 85 -55.0458 86 -56.0591 87 -55.1930 88 -54.6302 89 -57.8842 90 -55.6128 91 -55.6173 92 -57.7293 93 -55.4239 94 -55.4524 95 -55.4352 96 -55.4139 97 -57.3587 98 -57.3045 99 -55.4594 100 -54.5569 101 -54.4429 102 -55.8754 103 -54.3249 104 -54.5337 105 -55.4717 106 -53.8025 107 -53.8649 108 -53.6643 109 -53.9921 110 -54.0606 111 -70.2735 112 -70.6312 113 -70.9168 114 -70.8834 115 -70.6990 116 -70.5766 117 -70.6054 118 -70.7072 119 -71.1995 120 -70.8064 121 -77.2683 122 -75.8448 123 -75.8193 124 -75.9528 125 -76.0093 126 -76.8725 127 -76.1047 128 -76.1947 129 -76.1519 130 -76.1601 131 -77.3097 132 -76.0965 133 -75.9489 134 -75.5391 135 -75.7646 136 -77.1972 137 -75.8615 138 -76.0245 139 -76.0166 140 -75.8911 141 -77.1422 142 -76.7016 143 -76.4534 144 -76.0711 145 -75.9942 146 -37.9674 147 -38.1190 148 -37.6344 149 -37.6371 150 -37.7615 151 -37.7775 152 -37.4807 153 -37.5218 154 -37.7576 155 -37.6597 156 -38.4108 157 -38.2197 158 -37.2923 159 -37.4190 160 -36.9661 161 -37.2898 162 -37.3462 163 -37.4351 164 -37.5866 165 -37.4530 166 -38.2955 167 -38.1359 168 -37.2480 169 -37.7255 170 -37.4173 171 -37.4448 172 -37.6381 173 -37.7312 174 -38.0374 175 -37.8717 176 -38.1745 177 -38.2714 178 -37.2828 179 -37.6939 180 -37.3822 181 -37.2149 182 -37.8849 183 -38.1253 184 -38.1912 185 -37.7487 186 -38.3376 187 -38.3673 188 -37.7143 189 -37.7591 190 -37.6077 191 -37.8265 192 -36.8937 193 -37.0580 194 -37.3454 195 -37.5812 196 -39.8497 197 -36.8186 E-fermi : -0.4030 XC(G=0): -7.3471 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9912 2.00000 2 -22.6690 2.00000 3 -22.6634 2.00000 4 -22.6286 2.00000 5 -22.6182 2.00000 6 -22.5798 2.00000 7 -22.5675 2.00000 8 -22.5369 2.00000 9 -22.4690 2.00000 10 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5.66322 4.90322 -0.008416 0.001869 0.003592 3.75022 9.72033 9.46935 0.014665 -0.009596 -0.012985 12.04361 5.06963 7.33681 0.009263 -0.008950 -0.009896 9.30830 10.62168 4.67827 -0.001237 -0.009366 0.013747 3.79838 11.17750 6.72145 0.004564 -0.013794 -0.030362 12.20156 4.88801 12.12266 -0.000902 -0.009448 0.000645 12.53148 9.00694 10.08252 0.001480 0.006621 -0.011864 3.09178 6.30155 2.47351 0.000356 0.002521 0.007684 3.31894 10.53901 0.60766 0.001810 0.006055 -0.001308 12.25271 11.52312 12.63967 0.011641 0.014434 0.004713 7.75951 1.06556 10.20888 -0.001086 -0.003870 0.002155 4.80765 3.83794 7.97459 0.007828 -0.000213 0.002764 9.76766 5.78251 13.27368 -0.001615 0.001755 0.000719 6.51256 8.45360 11.34968 -0.000280 0.010664 0.005698 10.92047 2.79360 2.60487 0.010560 -0.004121 -0.002502 11.94302 11.34897 5.04614 0.001334 -0.005491 0.002243 1.50673 1.26199 4.57239 0.003143 0.001235 -0.005741 10.35257 13.37210 10.31542 -0.006003 -0.000777 -0.005822 2.27366 3.70037 10.99356 0.022912 -0.005448 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2.23229 0.000843 -0.001874 0.000572 8.49377 4.16314 6.12366 0.000272 -0.001323 0.000010 10.38805 2.92703 5.06134 0.006693 -0.007615 0.000043 7.25336 9.14576 7.21395 -0.015585 -0.002985 0.004257 3.13762 6.19310 7.17244 0.002797 -0.002057 -0.003392 1.10502 10.20420 9.27686 -0.001813 0.001248 0.006351 13.41937 12.20173 9.92173 -0.013148 0.004749 0.000218 3.58579 0.31986 11.51939 -0.001495 -0.008380 -0.001315 4.74749 11.73925 11.01595 -0.001918 -0.016144 -0.006850 13.24157 3.37901 11.20382 0.005609 0.001152 -0.005053 11.51198 3.44410 9.41853 -0.011454 0.001225 0.003494 1.17082 5.03332 6.91088 -0.002389 -0.008600 0.005000 2.91303 4.40335 8.54889 0.006027 -0.003635 -0.002716 11.81925 7.33020 3.72447 -0.000271 -0.002700 0.002702 9.73926 8.46250 8.22797 0.000386 0.002334 -0.006375 7.79519 10.69619 2.46025 0.005400 0.001964 0.005147 6.38400 12.59816 1.73486 -0.004111 0.001430 -0.007566 7.87675 1.42135 5.00703 0.010281 -0.006850 0.004445 9.29863 13.04850 5.74382 0.009604 -0.011082 0.006964 4.04175 2.71242 3.06007 0.010803 0.002434 -0.014788 2.85267 3.46612 0.99473 0.000993 0.003619 0.000414 5.86216 1.53041 12.05360 -0.002094 -0.001196 0.000194 7.06955 0.84719 0.61508 -0.018027 0.010903 0.001282 11.29114 6.64687 10.35208 0.003113 -0.005657 0.001969 3.75282 2.88132 12.22285 -0.002665 -0.006632 0.003144 ----------------------------------------------------------------------------------- total drift: -0.013170 -0.026227 0.046387 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6406197791 eV energy without entropy= -1428.6891895448 energy(sigma->0) = -1428.65680970 d Force = 0.1843692E-03[-0.699E-04, 0.439E-03] d Energy = 0.2151760E-03-0.308E-04 d Force =-0.9358473E+00[-0.936E+00,-0.936E+00] d Ewald =-0.9358474E+00 0.118E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2342737E-03 (-0.1000111E-01) number of electron 692.0000097 magnetization augmentation part 29.5078942 magnetization free energy = -0.142864085444E+04 energy without entropy= -0.142868945237E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1719668E-03 (-0.2168833E-03) number of electron 692.0000097 magnetization augmentation part 29.5080872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9393 0.9393 free energy = -0.142864102641E+04 energy without entropy= -0.142868970017E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.1329715E-04 (-0.5942244E-05) number of electron 692.0000097 magnetization augmentation part 29.5080394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4607 0.9617 1.9598 free energy = -0.142864101311E+04 energy without entropy= -0.142868969733E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 4) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.7079216E-06 (-0.3153735E-05) number of electron 692.0000097 magnetization augmentation part 29.5080394 magnetization free energy = -0.142864101240E+04 energy without entropy= -0.142868974731E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1536 2 -55.2437 3 -55.2620 4 -57.1737 5 -55.1092 6 -55.3130 7 -55.3285 8 -55.2116 9 -57.2526 10 -57.2722 11 -55.3639 12 -54.4488 13 -54.3284 14 -55.8768 15 -54.3783 16 -54.4984 17 -55.6849 18 -54.2623 19 -54.3657 20 -55.4118 21 -54.4189 22 -54.2557 23 -57.4327 24 -55.5407 25 -55.5358 26 -57.4728 27 -55.4386 28 -55.5449 29 -55.5132 30 -55.3622 31 -57.4131 32 -57.4548 33 -55.3298 34 -54.1347 35 -54.0849 36 -55.4437 37 -53.8916 38 -54.1538 39 -55.5876 40 -54.1535 41 -54.3229 42 -55.2708 43 -54.2837 44 -54.1430 45 -57.3195 46 -55.3478 47 -55.4282 48 -57.3133 49 -55.2964 50 -55.4974 51 -55.2721 52 -55.2182 53 -56.9588 54 -57.5084 55 -55.3860 56 -54.2157 57 -54.3051 58 -55.7159 59 -54.1913 60 -54.2895 61 -55.9933 62 -54.4000 63 -54.5734 64 -55.4172 65 -54.6770 66 -54.5193 67 -57.2316 68 -55.4057 69 -55.4030 70 -57.2928 71 -55.2435 72 -55.3466 73 -55.3967 74 -55.3265 75 -57.3354 76 -57.1812 77 -55.3260 78 -54.1888 79 -54.2392 80 -55.7646 81 -54.1501 82 -54.2023 83 -56.4645 84 -55.0519 85 -55.0467 86 -56.0598 87 -55.1935 88 -54.6315 89 -57.8847 90 -55.6126 91 -55.6169 92 -57.7283 93 -55.4241 94 -55.4523 95 -55.4347 96 -55.4140 97 -57.3582 98 -57.3045 99 -55.4599 100 -54.5574 101 -54.4436 102 -55.8765 103 -54.3253 104 -54.5342 105 -55.4734 106 -53.8034 107 -53.8656 108 -53.6656 109 -53.9929 110 -54.0617 111 -70.2756 112 -70.6308 113 -70.9170 114 -70.8827 115 -70.7000 116 -70.5774 117 -70.6077 118 -70.7040 119 -71.1988 120 -70.8061 121 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E-fermi : -0.4034 XC(G=0): -7.3471 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9928 2.00000 2 -22.6668 2.00000 3 -22.6641 2.00000 4 -22.6295 2.00000 5 -22.6178 2.00000 6 -22.5794 2.00000 7 -22.5687 2.00000 8 -22.5385 2.00000 9 -22.4697 2.00000 10 -22.4469 2.00000 11 -22.4044 2.00000 12 -22.4013 2.00000 13 -22.3529 2.00000 14 -22.2953 2.00000 15 -22.2259 2.00000 16 -22.1057 2.00000 17 -22.0905 2.00000 18 -21.9832 2.00000 19 -21.9351 2.00000 20 -21.9000 2.00000 21 -21.8852 2.00000 22 -21.8668 2.00000 23 -21.8000 2.00000 24 -21.7412 2.00000 25 -21.4985 2.00000 26 -20.2779 2.00000 27 -19.9571 2.00000 28 -19.8923 2.00000 29 -19.8767 2.00000 30 -19.7761 2.00000 31 -19.7386 2.00000 32 -19.7365 2.00000 33 -19.6954 2.00000 34 -19.6501 2.00000 35 -19.3854 2.00000 36 -18.1663 2.00000 37 -18.1056 2.00000 38 -17.9778 2.00000 39 -17.9314 2.00000 40 -17.7566 2.00000 41 -17.2848 2.00000 42 -17.1354 2.00000 43 -17.1197 2.00000 44 -16.9795 2.00000 45 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-75.45505 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2313474 -16.5053730 -19.3646496 2.3817013 -1.4029048 4.5605351 in kB -13.1945639 -10.7645426 -12.6293174 1.5533078 -0.9149523 2.9743087 external PRESSURE = -12.1961413 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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without entropy= -1428.6897473052 energy(sigma->0) = -1428.65725737 d Force = 0.3555932E-03[ 0.218E-03, 0.493E-03] d Energy = 0.3926214E-03-0.370E-04 d Force =-0.1249514E+00[-0.125E+00,-0.125E+00] d Ewald =-0.1249514E+00-0.483E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000393 1 .order -0.000356 -0.000493 -0.000218 (g-gl).g = 0.234E-02 g.g = 0.219E-02 gl.gl = 0.266E-02 g(Force) = 0.219E-02 g(Stress)= 0.000E+00 ortho =-0.247E-03 gamma = 0.87864 trial = 0.24918 opt step = 0.44730 (harmonic = 0.44730) maximal distance =0.00160077 next E = -1428.641062 (d E = -0.00044) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1328788E-04 (-0.6322579E-02) number of electron 692.0000098 magnetization augmentation part 29.5074658 magnetization free energy = -0.142864102640E+04 energy without entropy= -0.142868976228E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1089486E-03 (-0.1372325E-03) number of electron 692.0000098 magnetization augmentation part 29.5076317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9365 0.9365 free energy = -0.142864113534E+04 energy without entropy= -0.142868996118E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 3) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8601142E-05 (-0.3581944E-05) number of electron 692.0000098 magnetization augmentation part 29.5076317 magnetization free energy = -0.142864112674E+04 energy without entropy= -0.142868995334E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1546 2 -55.2440 3 -55.2622 4 -57.1725 5 -55.1091 6 -55.3131 7 -55.3285 8 -55.2119 9 -57.2524 10 -57.2720 11 -55.3633 12 -54.4487 13 -54.3280 14 -55.8767 15 -54.3776 16 -54.4979 17 -55.6845 18 -54.2620 19 -54.3656 20 -55.4114 21 -54.4186 22 -54.2553 23 -57.4333 24 -55.5407 25 -55.5358 26 -57.4730 27 -55.4384 28 -55.5448 29 -55.5133 30 -55.3624 31 -57.4133 32 -57.4545 33 -55.3299 34 -54.1349 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Kinetic 11612.67444 11700.82998 11661.73541 -17.18681 -80.08597 -75.48592 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.3158780 -16.5100153 -19.3995904 2.3491567 -1.3824439 4.5394847 in kB -13.2496935 -10.7675702 -12.6521053 1.5320827 -0.9016080 2.9605799 external PRESSURE = -12.2231230 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) 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0.382E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61918 6.01231 11.87860 0.010790 -0.002535 0.008190 0.30933 6.71827 12.47884 0.002996 -0.000727 0.003581 0.39267 7.99160 11.89699 -0.013706 -0.009501 -0.004549 12.78194 8.10084 10.86606 0.003154 0.018435 -0.000980 1.31229 8.93958 12.33069 0.002282 -0.011749 0.000601 2.12232 8.53079 13.38386 0.000662 -0.007469 0.006007 2.04918 7.25017 0.48078 -0.006379 0.005910 -0.011412 1.14816 6.29180 0.03266 -0.006916 -0.001643 0.004563 2.89340 7.22804 1.70275 0.006193 0.002026 0.000964 3.01217 9.36661 0.75374 0.005844 0.013558 0.000267 3.65678 9.13261 3.12291 -0.003140 -0.000492 -0.001379 4.59510 10.15451 3.25612 -0.003632 -0.003975 0.000880 4.68629 10.87275 4.45009 0.007391 0.001996 -0.011894 3.83321 10.54753 5.50243 -0.002360 0.005346 0.006252 2.90017 9.51104 5.37652 -0.013091 -0.009782 0.009054 2.81139 8.80356 4.19198 0.004212 0.010707 -0.007037 4.47765 12.35290 7.02000 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12.64288 0.002726 -0.001681 -0.000789 10.19982 10.67426 11.70491 0.007960 0.008642 -0.007742 9.22376 9.68537 11.64378 0.017366 0.006355 -0.011278 12.57700 12.02429 0.42279 0.004186 -0.002789 -0.002904 0.44582 12.15290 0.79838 0.002061 0.005182 0.007871 0.76556 12.55414 2.10112 0.005283 0.002849 0.004167 13.20596 12.86063 2.99154 -0.002514 -0.009380 -0.004635 11.87172 12.83809 2.56145 0.005140 0.007219 0.001750 11.55196 12.40640 1.29035 0.002509 0.002854 0.004378 12.55330 12.38181 5.28606 -0.008654 -0.002679 0.006700 12.60695 13.09857 6.56567 -0.006562 -0.000353 0.009732 0.18949 0.48117 6.49851 -0.001853 0.001665 -0.004328 0.67406 0.52916 5.07446 0.002312 0.005216 0.007067 0.60681 1.17586 7.63094 -0.005698 -0.004765 -0.001120 13.30761 0.97296 8.77984 -0.000580 -0.002344 0.012518 12.14566 0.20605 8.75903 0.007106 0.000377 -0.010499 11.78313 12.95829 7.67127 -0.001732 -0.001969 -0.004495 11.45497 0.30871 10.05720 -0.011649 -0.001422 -0.004948 0.04119 1.49981 10.19316 0.011671 -0.017588 -0.007946 11.91906 1.48192 12.21211 -0.001785 0.008112 -0.005019 10.56853 1.49599 12.60848 0.002158 -0.002379 -0.007405 10.20059 1.94513 0.40516 -0.001755 -0.002743 -0.010569 11.17044 2.41191 1.29373 0.000147 0.007425 0.002692 12.51683 2.37449 0.92224 -0.004464 -0.001986 -0.004428 12.89261 1.90176 13.13809 -0.002309 0.000212 0.001647 9.77409 3.41110 3.05424 -0.002900 -0.004111 0.005722 8.82455 4.05937 2.25708 -0.004180 0.003889 -0.001579 7.76099 4.74309 2.85412 0.003135 0.002503 -0.006906 7.63529 4.78400 4.24125 -0.002038 -0.011493 -0.004827 8.57986 4.11786 5.03532 -0.001533 0.007741 0.003511 9.63752 3.43204 4.45081 -0.006850 0.004443 0.001223 5.40208 5.41246 5.41171 -0.022351 -0.015203 0.004140 5.12589 6.55542 6.35775 -0.007872 -0.003536 0.003103 6.23521 7.40943 6.34574 0.000358 0.009015 0.008786 7.18208 6.91544 5.32149 -0.002004 0.020706 0.009163 6.37826 8.49467 7.20803 0.015242 -0.004718 -0.010463 5.30771 8.70671 8.06540 -0.001777 -0.017122 -0.020109 4.15458 7.92014 8.02869 -0.011903 0.004839 0.006496 4.03198 6.81144 7.18696 0.005650 0.002003 -0.013003 3.15040 8.54939 8.93594 0.032520 0.005485 -0.007757 5.10752 9.81188 9.03254 -0.002196 0.021292 0.009823 3.04572 10.84602 10.00296 0.016165 -0.008148 -0.002504 1.68182 11.00408 9.73308 0.003273 0.003375 0.002446 1.01694 12.17698 10.08350 -0.014820 -0.014862 -0.006851 1.72256 13.25696 10.62223 0.002254 -0.021529 -0.009323 3.05269 13.05581 11.00683 -0.003845 0.003134 0.001554 3.70680 11.85634 10.72405 0.001966 0.006889 0.008804 1.50060 3.64195 10.03048 0.019218 -0.001135 0.014180 0.09638 3.07459 10.19264 0.006632 0.008200 0.002623 12.56828 3.60896 9.20993 0.005950 -0.003936 0.004985 12.96281 4.32906 8.13359 -0.009502 0.004405 -0.002465 0.90064 4.54862 7.84913 -0.008677 -0.005139 0.005535 1.86057 4.19206 8.73230 0.004046 -0.005953 0.009551 11.07968 5.90673 7.93591 0.012465 -0.010850 -0.016270 10.87272 7.03572 7.02311 -0.011333 0.014285 -0.002740 11.51395 6.75143 5.80868 0.004353 -0.003343 -0.012199 12.29669 5.50285 5.98983 -0.000533 0.001298 -0.001722 11.38848 7.57913 4.69528 0.001844 -0.006501 -0.005405 10.63174 8.72627 4.91230 0.002821 -0.000890 -0.003568 10.10977 9.05695 6.16455 0.003012 -0.013557 0.018731 10.18920 8.21866 7.26507 -0.005326 0.006940 0.015456 9.33213 10.30538 6.04132 0.012834 -0.025970 -0.013781 10.10002 9.71197 3.93478 -0.004378 0.007866 -0.012506 8.61812 11.74277 4.15901 -0.001273 0.012638 0.005352 7.82444 11.63508 3.01249 0.002995 0.010323 0.015029 7.03904 12.71161 2.59782 -0.001827 -0.002002 -0.005596 7.04997 0.36231 3.34217 0.009568 -0.017542 0.000585 7.88766 0.48287 4.45637 0.003130 -0.007083 -0.000874 8.67124 12.95494 4.86055 0.013454 -0.002693 0.012401 5.60148 1.72678 1.95018 0.005119 -0.006275 0.010719 4.41894 2.46242 2.06731 0.000004 0.004532 0.012942 3.76744 2.87734 0.90884 0.011663 -0.002789 -0.004624 4.27777 2.55285 13.11861 -0.013541 -0.003236 -0.008784 5.45537 1.81048 13.02569 -0.017842 0.011170 0.006213 6.13695 1.40371 0.70145 0.010638 -0.004945 -0.004645 12.07524 6.90115 10.96188 0.008186 0.014300 -0.002915 3.39090 8.54824 1.85360 0.002767 0.001048 0.000634 6.18641 2.16194 8.85111 0.005656 0.001380 0.005983 8.41700 7.47778 12.33675 -0.003967 0.000222 0.002711 13.38591 13.07712 4.38971 0.002347 -0.002180 0.000865 12.27691 1.06299 10.89549 -0.000627 0.000176 0.006478 6.71409 5.66299 4.90317 -0.012480 0.009302 0.006074 3.74998 9.72033 9.46894 -0.003381 -0.009028 -0.009613 12.04371 5.06944 7.33647 0.006145 -0.013550 0.008577 9.30827 10.62130 4.67938 -0.001648 -0.002778 -0.022239 3.79856 11.17766 6.72146 0.008259 0.000991 -0.010956 12.20214 4.88743 12.12341 -0.002103 -0.013105 0.002184 12.53174 9.00626 10.08252 0.007520 -0.024379 0.012051 3.09140 6.30244 2.47505 -0.002271 0.009565 0.002175 3.31887 10.53946 0.60770 -0.002285 -0.009402 -0.000263 12.25359 11.52357 12.63929 -0.001138 0.001036 0.001971 7.75928 1.06549 10.21035 -0.003740 -0.004533 0.001739 4.80880 3.83837 7.97462 -0.002045 0.002061 -0.009190 9.76767 5.78308 13.27366 0.002718 -0.000493 0.003458 6.51304 8.45410 11.34822 0.009859 0.001069 0.005660 10.92015 2.79378 2.60444 0.006086 -0.002559 -0.004227 11.94262 11.34877 5.04610 0.005630 0.002603 0.000555 1.50679 1.26163 4.57227 -0.000293 -0.003229 -0.002834 10.35185 13.37238 10.31512 0.009996 0.007059 -0.009504 2.27511 3.69911 10.99266 -0.010383 -0.005435 -0.027432 1.22736 1.00994 10.82780 -0.021835 0.016553 -0.002629 4.70111 4.46479 5.12348 0.005747 0.004674 -0.005778 8.18059 7.47140 4.88468 -0.005220 -0.003723 0.003909 2.01241 8.14901 9.15000 -0.022910 -0.006530 0.004118 5.91823 10.65619 9.36624 -0.006389 -0.007179 -0.001828 6.23290 1.44132 3.14858 -0.009895 0.010620 -0.024972 10.52884 5.69795 9.01545 -0.001828 -0.001060 0.007458 13.04052 4.93844 5.20701 -0.004744 -0.005660 0.006188 8.77503 10.92090 6.94627 -0.017095 0.024986 0.030990 10.24414 9.73320 2.72712 -0.003606 0.000441 0.011850 1.35248 9.94451 11.91649 0.005067 0.009183 0.000052 1.05527 5.30657 0.49022 -0.000736 -0.001911 0.005950 5.22988 10.41740 2.41211 -0.006730 -0.001180 0.013336 5.39967 11.68978 4.53852 0.003750 0.006340 0.008810 2.22469 9.30126 6.20609 -0.009051 -0.001370 0.003069 2.06658 8.01550 4.08342 0.000184 0.001590 -0.003639 6.51069 11.64928 6.71737 0.006597 -0.006484 -0.000477 7.52675 0.09942 7.73761 0.005485 0.007710 0.002193 3.60993 1.73438 8.50764 0.003944 0.009263 -0.001144 2.58991 13.23127 7.48906 -0.009752 -0.003479 0.001677 5.39276 6.21889 9.66107 0.008905 0.000962 0.005256 8.93603 3.32666 11.87360 -0.015292 0.004546 -0.000666 10.28420 7.73864 0.76941 0.000598 0.005531 0.003872 12.02137 9.48133 0.85343 -0.000076 0.011563 0.002184 10.16085 11.52200 11.02383 0.001787 0.001402 -0.008240 8.42866 9.77058 10.90418 0.001656 -0.008750 -0.003255 1.24174 11.88791 0.10290 0.010284 -0.001744 -0.002867 1.80824 12.58426 2.41979 -0.008586 0.000908 0.001917 11.07497 13.13477 3.24358 0.006659 -0.003201 -0.009203 10.51237 12.33818 0.97384 -0.004956 0.000666 -0.008482 1.47026 1.83876 7.59923 0.003469 -0.001211 0.000004 10.92348 12.28645 7.70441 -0.002731 0.003286 -0.001612 9.80335 1.12132 11.93085 -0.004824 0.006365 0.004066 9.15151 1.90834 0.69657 -0.008214 0.002227 0.007523 13.27442 2.69401 1.63964 0.000414 -0.001419 0.001525 0.48113 1.86193 12.88673 -0.009034 -0.001161 -0.004129 8.95126 4.09827 1.17865 -0.001562 -0.002244 -0.010381 7.04361 5.28057 2.23197 0.000696 -0.001405 0.002033 8.49354 4.16312 6.12359 -0.000082 -0.000678 -0.006163 10.38783 2.92712 5.06076 0.006649 -0.007384 0.001013 7.25236 9.14593 7.21412 -0.010992 -0.000934 0.003692 3.13728 6.19282 7.17196 -0.002177 -0.001286 -0.000888 1.10433 10.20406 9.27651 -0.003727 0.001254 0.005432 13.41855 12.20152 9.92147 -0.002246 0.006298 0.002721 3.58524 0.31964 11.51880 0.003030 -0.000020 0.003807 4.74723 11.73908 11.01561 -0.011104 -0.015614 -0.009497 13.24263 3.37870 11.20351 0.002419 0.003851 0.004166 11.51215 3.44408 9.41896 -0.004306 0.004401 -0.000001 1.17032 5.03275 6.91066 0.002235 0.001190 -0.015497 2.91323 4.40252 8.54757 0.003155 -0.004252 -0.004867 11.81952 7.32984 3.72478 -0.004137 -0.000426 0.008777 9.73952 8.46243 8.22860 0.004807 -0.001302 -0.016444 7.79510 10.69597 2.46075 0.003384 -0.004001 -0.000591 6.38427 12.59797 1.73486 0.005143 0.006579 0.005657 7.87771 1.42091 5.00747 0.010278 0.004425 0.009625 9.29934 13.04806 5.74481 -0.004913 -0.012270 -0.011630 4.04335 2.71293 3.06074 0.004956 0.005413 -0.005696 2.85298 3.46629 0.99604 0.000480 0.004207 0.000068 5.86105 1.52946 12.05343 -0.003133 -0.000842 0.004326 7.06935 0.84677 0.61467 -0.010339 0.005582 0.000943 11.29163 6.64596 10.35233 -0.002439 -0.009114 -0.001073 3.75188 2.88085 12.22354 0.000864 -0.008348 0.008762 ----------------------------------------------------------------------------------- total drift: -0.022258 -0.020303 0.019647 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6411267438 eV energy without entropy= -1428.6899533407 energy(sigma->0) = -1428.65740228 d Force = 0.1015017E-03[ 0.294E-04, 0.174E-03] d Energy = 0.1143433E-03-0.128E-04 d Force =-0.9966798E-01[-0.998E-01,-0.995E-01] d Ewald =-0.9966797E-01-0.918E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2649622E-03 (-0.8406278E-02) number of electron 692.0000098 magnetization augmentation part 29.5073857 magnetization free energy = -0.142864140031E+04 energy without entropy= -0.142869027384E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1414287E-03 (-0.1832910E-03) number of electron 692.0000098 magnetization augmentation part 29.5074703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9858 0.9858 free energy = -0.142864154174E+04 energy without entropy= -0.142869040541E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 3) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1096555E-04 (-0.5507151E-05) number of electron 692.0000098 magnetization augmentation part 29.5074308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 0.9855 1.9546 free energy = -0.142864153077E+04 energy without entropy= -0.142869042555E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.5378533E-06 (-0.2335536E-05) number of electron 692.0000098 magnetization augmentation part 29.5074308 magnetization free energy = -0.142864153023E+04 energy without entropy= -0.142869040046E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1540 2 -55.2437 3 -55.2621 4 -57.1732 5 -55.1091 6 -55.3126 7 -55.3283 8 -55.2114 9 -57.2517 10 -57.2712 11 -55.3614 12 -54.4472 13 -54.3262 14 -55.8761 15 -54.3761 16 -54.4968 17 -55.6853 18 -54.2629 19 -54.3661 20 -55.4118 21 -54.4195 22 -54.2566 23 -57.4334 24 -55.5407 25 -55.5358 26 -57.4730 27 -55.4384 28 -55.5449 29 -55.5137 30 -55.3620 31 -57.4136 32 -57.4551 33 -55.3309 34 -54.1361 35 -54.0866 36 -55.4454 37 -53.8934 38 -54.1548 39 -55.5879 40 -54.1532 41 -54.3228 42 -55.2712 43 -54.2842 44 -54.1435 45 -57.3199 46 -55.3478 47 -55.4284 48 -57.3133 49 -55.2967 50 -55.4975 51 -55.2720 52 -55.2177 53 -56.9591 54 -57.5067 55 -55.3861 56 -54.2159 57 -54.3054 58 -55.7160 59 -54.1911 60 -54.2892 61 -55.9937 62 -54.4012 63 -54.5740 64 -55.4180 65 -54.6774 66 -54.5201 67 -57.2318 68 -55.4049 69 -55.4019 70 -57.2926 71 -55.2419 72 -55.3457 73 -55.3958 74 -55.3254 75 -57.3345 76 -57.1800 77 -55.3249 78 -54.1882 79 -54.2387 80 -55.7631 81 -54.1489 82 -54.2013 83 -56.4645 84 -55.0515 85 -55.0469 86 -56.0598 87 -55.1931 88 -54.6321 89 -57.8854 90 -55.6135 91 -55.6172 92 -57.7281 93 -55.4247 94 -55.4533 95 -55.4355 96 -55.4148 97 -57.3589 98 -57.3056 99 -55.4607 100 -54.5590 101 -54.4451 102 -55.8776 103 -54.3268 104 -54.5353 105 -55.4734 106 -53.8024 107 -53.8656 108 -53.6647 109 -53.9929 110 -54.0609 111 -70.2760 112 -70.6289 113 -70.9178 114 -70.8832 115 -70.7004 116 -70.5767 117 -70.6087 118 -70.7016 119 -71.1985 120 -70.8072 121 -77.2692 122 -75.8440 123 -75.8191 124 -75.9525 125 -76.0078 126 -76.8732 127 -76.1055 128 -76.1953 129 -76.1532 130 -76.1591 131 -77.3095 132 -76.0974 133 -75.9488 134 -75.5406 135 -75.7645 136 -77.1927 137 -75.8612 138 -76.0249 139 -76.0172 140 -75.8873 141 -77.1450 142 -76.7049 143 -76.4518 144 -76.0708 145 -75.9969 146 -37.9668 147 -38.1189 148 -37.6299 149 -37.6416 150 -37.7633 151 -37.7748 152 -37.4760 153 -37.5168 154 -37.7551 155 -37.6586 156 -38.4093 157 -38.2199 158 -37.2951 159 -37.4197 160 -36.9699 161 -37.2918 162 -37.3441 163 -37.4319 164 -37.5848 165 -37.4527 166 -38.3008 167 -38.1325 168 -37.2493 169 -37.7266 170 -37.4170 171 -37.4436 172 -37.6343 173 -37.7323 174 -38.0366 175 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0.014572 -0.003481 -0.004477 3.76770 2.87735 0.90922 0.001284 0.002184 -0.002328 4.27741 2.55271 13.11879 -0.008273 -0.005164 0.002166 5.45494 1.81031 13.02586 -0.009042 0.005585 -0.000427 6.13713 1.40339 0.70131 -0.014011 0.009865 0.008309 12.07552 6.90078 10.96195 0.007423 0.009185 0.001483 3.39101 8.54858 1.85382 0.000720 -0.001956 -0.003379 6.18679 2.16210 8.85146 0.002962 -0.001598 0.001611 8.41711 7.47804 12.33649 -0.006077 -0.005471 0.001511 13.38589 13.07702 4.38972 -0.000182 -0.004066 0.000158 12.27672 1.06315 10.89529 -0.004278 -0.002779 0.002716 6.71376 5.66301 4.90322 -0.007859 0.008642 0.003440 3.74983 9.72020 9.46862 -0.007124 0.000486 -0.002732 12.04384 5.06916 7.33644 -0.004234 -0.003950 0.007226 9.30824 10.62108 4.67957 -0.002809 -0.001464 -0.018787 3.79875 11.17774 6.72131 0.008779 0.011517 0.005890 12.20238 4.88699 12.12378 0.000619 -0.002826 -0.000444 12.53197 9.00562 10.08269 0.003649 -0.006807 0.000446 3.09119 6.30297 2.47578 -0.001370 0.006299 0.001555 3.31881 10.53953 0.60772 0.002093 0.006491 -0.002863 12.25398 11.52379 12.63914 -0.005789 -0.004908 -0.002170 7.75913 1.06540 10.21104 0.000161 -0.010154 0.002463 4.80930 3.83859 7.97451 0.004708 -0.002557 -0.001883 9.76771 5.78334 13.27369 -0.004779 0.002381 -0.002921 6.51339 8.45434 11.34763 0.005663 0.005946 0.004788 10.92008 2.79383 2.60418 -0.001458 0.001158 -0.000183 11.94252 11.34871 5.04609 0.001735 -0.003073 -0.001757 1.50681 1.26142 4.57218 -0.000370 -0.002440 -0.000735 10.35166 13.37261 10.31485 -0.002915 0.000802 -0.006452 2.27562 3.69846 10.99188 0.002633 -0.001868 -0.010356 1.22708 1.01006 10.82784 -0.017162 0.001594 -0.006273 4.70086 4.46472 5.12324 -0.002640 -0.007609 -0.008255 8.18047 7.47139 4.88502 -0.003791 -0.003282 0.001917 2.01193 8.14902 9.15004 0.006062 0.001651 -0.002216 5.91790 10.65628 9.36595 0.002271 0.001252 0.002739 6.23333 1.44165 3.14840 0.004431 -0.003091 -0.010245 10.52887 5.69786 9.01555 0.004141 0.000398 -0.004201 13.04020 4.93820 5.20694 -0.000537 -0.006910 0.002526 8.77489 10.92092 6.94675 0.001352 0.003994 0.002168 10.24408 9.73300 2.72745 -0.001652 0.001891 -0.005739 1.35275 9.94441 11.91651 0.004597 0.003216 0.002110 1.05527 5.30664 0.49079 0.000387 -0.001446 0.006747 5.22991 10.41759 2.41220 -0.007102 -0.001545 0.013552 5.39977 11.68998 4.53870 0.008452 0.010923 0.008626 2.22440 9.30181 6.20622 -0.012915 -0.003675 0.006951 2.06622 8.01610 4.08345 0.003449 0.004259 -0.004702 6.51117 11.64927 6.71767 0.002227 -0.001754 0.001198 7.52710 0.09967 7.73795 -0.006234 0.006195 0.000047 3.60995 1.73460 8.50768 0.010491 0.004927 -0.003808 2.58986 13.23134 7.48906 -0.005575 -0.001275 0.002461 5.39342 6.21933 9.66088 0.006157 0.000597 0.002814 8.93567 3.32670 11.87393 -0.008742 0.001290 0.003275 10.28410 7.73917 0.76974 -0.000302 0.005798 0.001661 12.02136 9.48178 0.85369 0.001378 0.010412 0.004366 10.16146 11.52183 11.02307 0.001891 0.004414 -0.009654 8.42916 9.77016 10.90362 0.002921 -0.006971 -0.004087 1.24191 11.88776 0.10292 0.006177 0.000076 0.000870 1.80822 12.58391 2.41996 -0.008056 0.001443 0.001834 11.07487 13.13478 3.24338 0.007055 -0.002741 -0.008710 10.51233 12.33828 0.97353 -0.000802 0.001011 -0.007161 1.47025 1.83861 7.59917 0.004785 0.000241 -0.000418 10.92328 12.28659 7.70436 -0.000444 0.005300 -0.002025 9.80293 1.12149 11.93077 -0.005708 0.004876 0.001257 9.15114 1.90854 0.69643 -0.005740 0.001817 0.005935 13.27421 2.69392 1.63958 -0.001821 -0.002307 -0.000611 0.48085 1.86178 12.88655 -0.008881 -0.001152 -0.003697 8.95099 4.09835 1.17821 -0.002364 -0.002311 -0.001522 7.04335 5.28054 2.23185 -0.000840 0.000293 0.000878 8.49343 4.16310 6.12348 -0.000781 0.000421 -0.005108 10.38783 2.92706 5.06051 0.001608 -0.003623 -0.001787 7.25175 9.14600 7.21424 -0.001374 0.004577 0.002578 3.13709 6.19267 7.17172 -0.001532 0.000431 -0.000481 1.10397 10.20402 9.27643 -0.002588 0.001094 0.005186 13.41815 12.20151 9.92139 -0.003426 0.005654 0.002352 3.58504 0.31953 11.51859 0.003427 0.003865 0.005467 4.74696 11.73878 11.01532 -0.008571 -0.013415 -0.007422 13.24314 3.37862 11.20343 0.001060 0.004080 0.007410 11.51217 3.44413 9.41915 0.002741 0.005720 -0.001427 1.17013 5.03251 6.91034 0.001904 0.001335 -0.015681 2.91336 4.40208 8.54691 0.001200 -0.004210 -0.005662 11.81958 7.32966 3.72504 -0.002927 -0.000948 0.004386 9.73971 8.46238 8.22866 0.000489 0.000402 -0.007303 7.79511 10.69581 2.46097 0.003242 0.000707 0.002218 6.38447 12.59798 1.73494 0.006101 0.007649 0.006896 7.87829 1.42077 5.00781 0.009201 0.004142 0.007569 9.29959 13.04769 5.74509 -0.003736 -0.011097 -0.009005 4.04414 2.71324 3.06097 -0.000971 0.008865 0.005797 2.85312 3.46642 0.99663 0.005043 0.001515 -0.000698 5.86050 1.52902 12.05341 -0.005948 0.001384 0.009130 7.06911 0.84666 0.61450 0.002334 -0.001912 -0.001631 11.29183 6.64541 10.35243 0.000492 -0.007907 0.000478 3.75146 2.88052 12.22397 -0.002780 -0.005930 0.003218 ----------------------------------------------------------------------------------- total drift: -0.022540 -0.029428 0.034757 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6415302324 eV energy without entropy= -1428.6904004613 energy(sigma->0) = -1428.65782031 d Force = 0.3914057E-03[ 0.228E-03, 0.555E-03] d Energy = 0.4034886E-03-0.121E-04 d Force =-0.2623722E+00[-0.263E+00,-0.262E+00] d Ewald =-0.2623727E+00 0.479E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000403 1 .order -0.000391 -0.000555 -0.000228 (g-gl).g = 0.154E-02 g.g = 0.182E-02 gl.gl = 0.219E-02 g(Force) = 0.182E-02 g(Stress)= 0.000E+00 ortho = 0.149E-03 gamma = 0.70223 trial = 0.28880 opt step = 0.49093 (harmonic = 0.49093) maximal distance =0.00135115 next E = -1428.641598 (d E = -0.00047) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3066311E-04 (-0.4158948E-02) number of electron 692.0000098 magnetization augmentation part 29.5073700 magnetization free energy = -0.142864156143E+04 energy without entropy= -0.142869046382E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.7432560E-04 (-0.9336800E-04) number of electron 692.0000098 magnetization augmentation part 29.5073911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9532 0.9532 free energy = -0.142864163576E+04 energy without entropy= -0.142869052404E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 3) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.5648755E-05 (-0.2329889E-05) number of electron 692.0000098 magnetization augmentation part 29.5073911 magnetization free energy = -0.142864163011E+04 energy without entropy= -0.142869053497E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1536 2 -55.2438 3 -55.2617 4 -57.1730 5 -55.1086 6 -55.3122 7 -55.3280 8 -55.2114 9 -57.2511 10 -57.2716 11 -55.3604 12 -54.4468 13 -54.3256 14 -55.8761 15 -54.3753 16 -54.4959 17 -55.6855 18 -54.2631 19 -54.3662 20 -55.4118 21 -54.4194 22 -54.2566 23 -57.4342 24 -55.5411 25 -55.5361 26 -57.4728 27 -55.4386 28 -55.5449 29 -55.5139 30 -55.3623 31 -57.4131 32 -57.4557 33 -55.3304 34 -54.1358 35 -54.0864 36 -55.4450 37 -53.8937 38 -54.1547 39 -55.5873 40 -54.1529 41 -54.3226 42 -55.2707 43 -54.2839 44 -54.1432 45 -57.3201 46 -55.3481 47 -55.4284 48 -57.3132 49 -55.2968 50 -55.4977 51 -55.2723 52 -55.2178 53 -56.9594 54 -57.5062 55 -55.3856 56 -54.2159 57 -54.3054 58 -55.7156 59 -54.1904 60 -54.2884 61 -55.9933 62 -54.4016 63 -54.5741 64 -55.4179 65 -54.6772 66 -54.5199 67 -57.2325 68 -55.4047 69 -55.4020 70 -57.2922 71 -55.2415 72 -55.3454 73 -55.3961 74 -55.3257 75 -57.3339 76 -57.1802 77 -55.3249 78 -54.1886 79 -54.2396 80 -55.7629 81 -54.1491 82 -54.2013 83 -56.4647 84 -55.0508 85 -55.0467 86 -56.0599 87 -55.1928 88 -54.6320 89 -57.8850 90 -55.6139 91 -55.6174 92 -57.7286 93 -55.4250 94 -55.4536 95 -55.4364 96 -55.4155 97 -57.3580 98 -57.3065 99 -55.4615 100 -54.5594 101 -54.4460 102 -55.8783 103 -54.3280 104 -54.5361 105 -55.4740 106 -53.8022 107 -53.8654 108 -53.6645 109 -53.9927 110 -54.0605 111 -70.2743 112 -70.6280 113 -70.9181 114 -70.8839 115 -70.6994 116 -70.5752 117 -70.6076 118 -70.7022 119 -71.1995 120 -70.8080 121 -77.2700 122 -75.8439 123 -75.8188 124 -75.9522 125 -76.0091 126 -76.8738 127 -76.1070 128 -76.1942 129 -76.1523 130 -76.1602 131 -77.3083 132 -76.0983 133 -75.9485 134 -75.5423 135 -75.7652 136 -77.1904 137 -75.8626 138 -76.0245 139 -76.0157 140 -75.8882 141 -77.1461 142 -76.7042 143 -76.4521 144 -76.0692 145 -75.9977 146 -37.9649 147 -38.1190 148 -37.6294 149 -37.6431 150 -37.7646 151 -37.7729 152 -37.4751 153 -37.5145 154 -37.7532 155 -37.6583 156 -38.4097 157 -38.2218 158 -37.2943 159 -37.4210 160 -36.9717 161 -37.2919 162 -37.3427 163 -37.4320 164 -37.5849 165 -37.4519 166 -38.3011 167 -38.1319 168 -37.2504 169 -37.7263 170 -37.4157 171 -37.4430 172 -37.6331 173 -37.7333 174 -38.0369 175 -37.8687 176 -38.1795 177 -38.2707 178 -37.2815 179 -37.6913 180 -37.3848 181 -37.2109 182 -37.8900 183 -38.1199 184 -38.1975 185 -37.7482 186 -38.3371 187 -38.3707 188 -37.7154 189 -37.7560 190 -37.6125 191 -37.8238 192 -36.9034 193 -37.0549 194 -37.3405 195 -37.5914 196 -39.8516 197 -36.8208 E-fermi : -0.4032 XC(G=0): -7.3471 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9921 2.00000 2 -22.6699 2.00000 3 -22.6599 2.00000 4 -22.6301 2.00000 5 -22.6168 2.00000 6 -22.5793 2.00000 7 -22.5688 2.00000 8 -22.5385 2.00000 9 -22.4699 2.00000 10 -22.4472 2.00000 11 -22.4049 2.00000 12 -22.4010 2.00000 13 -22.3498 2.00000 14 -22.2956 2.00000 15 -22.2251 2.00000 16 -22.1069 2.00000 17 -22.0902 2.00000 18 -21.9823 2.00000 19 -21.9357 2.00000 20 -21.9013 2.00000 21 -21.8827 2.00000 22 -21.8688 2.00000 23 -21.8028 2.00000 24 -21.7416 2.00000 25 -21.5020 2.00000 26 -20.2789 2.00000 27 -19.9594 2.00000 28 -19.8937 2.00000 29 -19.8778 2.00000 30 -19.7757 2.00000 31 -19.7372 2.00000 32 -19.7356 2.00000 33 -19.6946 2.00000 34 -19.6485 2.00000 35 -19.3835 2.00000 36 -18.1668 2.00000 37 -18.1063 2.00000 38 -17.9781 2.00000 39 -17.9309 2.00000 40 -17.7564 2.00000 41 -17.2858 2.00000 42 -17.1345 2.00000 43 -17.1189 2.00000 44 -16.9799 2.00000 45 -16.9075 2.00000 46 -16.8489 2.00000 47 -16.7662 2.00000 48 -16.6906 2.00000 49 -16.5939 2.00000 50 -16.4057 2.00000 51 -16.0257 2.00000 52 -15.9588 2.00000 53 -15.8618 2.00000 54 -15.7564 2.00000 55 -15.6257 2.00000 56 -15.3688 2.00000 57 -15.2765 2.00000 58 -15.2553 2.00000 59 -15.0671 2.00000 60 -15.0121 2.00000 61 -14.9931 2.00000 62 -14.7857 2.00000 63 -14.7559 2.00000 64 -14.7265 2.00000 65 -14.4245 2.00000 66 -14.3418 2.00000 67 -14.2904 2.00000 68 -14.2233 2.00000 69 -14.1989 2.00000 70 -14.1786 2.00000 71 -14.0896 2.00000 72 -14.0306 2.00000 73 -13.9915 2.00000 74 -13.9728 2.00000 75 -13.9296 2.00000 76 -13.8717 2.00000 77 -13.7155 2.00000 78 -13.6503 2.00000 79 -13.4940 2.00000 80 -13.3879 2.00000 81 -13.0454 2.00000 82 -12.9247 2.00000 83 -12.8879 2.00000 84 -12.7919 2.00000 85 -12.6648 2.00000 86 -12.5686 2.00000 87 -12.5476 2.00000 88 -12.5092 2.00000 89 -12.4500 2.00000 90 -12.2890 2.00000 91 -12.1752 2.00000 92 -12.0044 2.00000 93 -11.9744 2.00000 94 -11.7463 2.00000 95 -11.6998 2.00000 96 -11.6239 2.00000 97 -11.4665 2.00000 98 -11.4534 2.00000 99 -11.3264 2.00000 100 -11.2131 2.00000 101 -11.1687 2.00000 102 -11.0732 2.00000 103 -11.0452 2.00000 104 -10.9941 2.00000 105 -10.9784 2.00000 106 -10.8996 2.00000 107 -10.8346 2.00000 108 -10.6922 2.00000 109 -10.6531 2.00000 110 -10.5727 2.00000 111 -10.5511 2.00000 112 -10.5330 2.00000 113 -10.4232 2.00000 114 -10.3804 2.00000 115 -10.3396 2.00000 116 -10.2711 2.00000 117 -10.2670 2.00000 118 -10.2056 2.00000 119 -10.1880 2.00000 120 -10.1082 2.00000 121 -10.0567 2.00000 122 -10.0067 2.00000 123 -9.9202 2.00000 124 -9.8026 2.00000 125 -9.7132 2.00000 126 -9.5764 2.00000 127 -9.4757 2.00000 128 -9.4192 2.00000 129 -9.3304 2.00000 130 -9.2203 2.00000 131 -9.1768 2.00000 132 -9.1174 2.00000 133 -9.0994 2.00000 134 -9.0449 2.00000 135 -8.9540 2.00000 136 -8.8628 2.00000 137 -8.8190 2.00000 138 -8.8008 2.00000 139 -8.7895 2.00000 140 -8.7096 2.00000 141 -8.6994 2.00000 142 -8.4676 2.00000 143 -8.4016 2.00000 144 -8.3524 2.00000 145 -8.2853 2.00000 146 -8.1432 2.00000 147 -8.1082 2.00000 148 -8.0820 2.00000 149 -8.0123 2.00000 150 -7.9020 2.00000 151 -7.8653 2.00000 152 -7.8478 2.00000 153 -7.7983 2.00000 154 -7.7831 2.00000 155 -7.7113 2.00000 156 -7.6727 2.00000 157 -7.6277 2.00000 158 -7.5763 2.00000 159 -7.5299 2.00000 160 -7.4253 2.00000 161 -7.3929 2.00000 162 -7.3452 2.00000 163 -7.2982 2.00000 164 -7.2160 2.00000 165 -7.1955 2.00000 166 -7.1588 2.00000 167 -7.1430 2.00000 168 -7.1223 2.00000 169 -7.1175 2.00000 170 -7.1009 2.00000 171 -7.0568 2.00000 172 -7.0332 2.00000 173 -7.0219 2.00000 174 -7.0047 2.00000 175 -6.9646 2.00000 176 -6.9367 2.00000 177 -6.9140 2.00000 178 -6.8903 2.00000 179 -6.8561 2.00000 180 -6.8222 2.00000 181 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6416301102 eV energy without entropy= -1428.6905349725 energy(sigma->0) = -1428.65793173 d Force = 0.9532156E-04[ 0.309E-04, 0.160E-03] d Energy = 0.9987781E-04-0.456E-05 d Force =-0.1839723E+00[-0.184E+00,-0.184E+00] d Ewald =-0.1839724E+00 0.129E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2668115E-03 (-0.8195952E-02) number of electron 692.0000099 magnetization augmentation part 29.5072350 magnetization free energy = -0.142864190257E+04 energy without entropy= -0.142869080276E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1314895E-03 (-0.1733161E-03) number of electron 692.0000099 magnetization augmentation part 29.5071217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9637 0.9637 free energy = -0.142864203406E+04 energy without entropy= -0.142869087313E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 3) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.9415351E-05 (-0.5120079E-05) number of electron 692.0000099 magnetization augmentation part 29.5071217 magnetization free energy = -0.142864202464E+04 energy without entropy= -0.142869089590E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1538 2 -55.2439 3 -55.2617 4 -57.1717 5 -55.1088 6 -55.3120 7 -55.3279 8 -55.2114 9 -57.2511 10 -57.2715 11 -55.3606 12 -54.4466 13 -54.3258 14 -55.8758 15 -54.3760 16 -54.4959 17 -55.6854 18 -54.2630 19 -54.3660 20 -55.4113 21 -54.4193 22 -54.2568 23 -57.4342 24 -55.5415 25 -55.5364 26 -57.4729 27 -55.4386 28 -55.5449 29 -55.5141 30 -55.3622 31 -57.4134 32 -57.4562 33 -55.3302 34 -54.1359 35 -54.0866 36 -55.4452 37 -53.8940 38 -54.1548 39 -55.5871 40 -54.1530 41 -54.3224 42 -55.2707 43 -54.2838 44 -54.1434 45 -57.3197 46 -55.3486 47 -55.4289 48 -57.3133 49 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575 total augmentation occupancy for first ion, spin component: 1 9.120 -4.355 -0.452 -0.031 -0.311 -0.106 -0.003 -0.069 -4.355 2.231 0.286 0.052 0.238 0.067 0.003 0.045 -0.452 0.286 1.888 -0.198 0.245 0.204 -0.039 0.035 -0.031 0.052 -0.198 1.398 0.209 -0.039 0.119 0.027 -0.311 0.238 0.245 0.209 1.524 0.034 0.028 0.130 -0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006 -0.003 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3791.72322 178.72353 -2965.81045 -170.32710 2245.48110 1140.52258 Hartree 6036.72007 9717.06732 6526.37955 -299.75175 1145.06383 222.83545 E(xc) -2772.58050 -2774.17478 -2772.06738 1.01425 5.76058 4.91798 Local -10878.65478-18615.57690-12248.14143 497.22902 -3320.03102 -1283.08748 n-local -1259.77642 -1258.66954 -1257.85146 -8.25935 0.17057 -5.23291 augment 137.11184 139.37662 140.80219 -0.35808 2.29423 0.22743 Kinetic 11612.61960 11700.83583 11661.54987 -17.21266 -80.11603 -75.62499 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4690296 -16.6035388 -19.3247194 2.3343336 -1.3767455 4.5580693 in kB -13.3495765 -10.8285647 -12.6032756 1.5224153 -0.8978916 2.9727005 external PRESSURE = -12.2604723 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.61987 6.01136 11.87956 0.001193 -0.003663 0.000145 0.30988 6.71764 12.47985 -0.005775 -0.000651 -0.000216 0.39290 7.99074 11.89764 0.003977 0.005443 0.003052 12.78248 8.10010 10.86675 0.004292 -0.011174 0.007112 1.31290 8.93889 12.33111 -0.006649 0.000120 -0.009880 2.12276 8.53078 13.38457 -0.003200 -0.002736 -0.006002 2.04934 7.25057 0.48148 0.002297 -0.005977 0.007641 1.14840 6.29187 0.03410 -0.007387 -0.001573 -0.000436 2.89346 7.22887 1.70383 0.003308 0.003767 -0.002259 3.01245 9.36715 0.75402 0.002048 -0.002295 0.003343 3.65665 9.13364 3.12318 -0.000463 0.002161 0.002900 4.59519 10.15523 3.25645 -0.001504 -0.003945 0.000476 4.68687 10.87337 4.45025 -0.009732 -0.004173 0.005453 3.83334 10.54816 5.50286 -0.000630 -0.006426 -0.017509 2.89952 9.51173 5.37713 0.007486 0.007965 -0.005437 2.81100 8.80504 4.19197 -0.010095 0.001894 0.005672 4.47815 12.35341 7.02046 0.002514 0.001947 -0.000932 5.86623 12.45483 7.06085 0.005616 -0.000140 0.005019 6.44411 0.04470 7.64115 0.014718 -0.002487 0.003504 5.63054 1.05113 8.16425 -0.002891 -0.000576 -0.006440 4.23840 0.95657 8.08008 -0.016147 0.001401 0.001152 3.66737 13.37461 7.50307 0.006950 0.000576 0.005367 7.17904 2.07925 9.86397 0.002153 0.001456 0.007956 7.30016 3.45222 10.42638 -0.002914 0.007293 0.000426 6.34653 4.26522 9.80559 0.005068 0.007685 0.005863 5.66038 3.46398 8.77047 0.004894 0.001801 -0.001573 6.14893 5.60047 10.14303 -0.000519 -0.000126 -0.002593 7.02175 6.08724 11.10755 0.007786 -0.003034 -0.002258 7.99532 5.28220 11.70451 0.002355 0.008575 0.002839 8.15981 3.93400 11.40755 -0.003892 0.006199 0.001548 8.85078 6.14131 12.55147 -0.003943 0.000448 0.000966 7.22014 7.48419 11.57593 -0.001160 -0.004551 -0.000734 9.27250 8.60074 12.53319 0.010986 0.011563 0.002099 10.26589 8.54840 0.04700 0.001512 0.004855 0.002446 11.25257 9.52473 0.08433 0.000280 0.006317 -0.013856 11.22802 10.57644 12.64214 0.002327 0.004542 0.000949 10.20129 10.67435 11.70335 0.012068 -0.006977 -0.000913 9.22556 9.68513 11.64196 0.004147 -0.004163 -0.001026 12.57741 12.02435 0.42244 0.001549 0.002499 0.007106 0.44608 12.15287 0.79859 0.011427 0.000669 -0.004516 0.76570 12.55390 2.10132 -0.000894 -0.001153 0.001915 13.20589 12.85994 2.99148 -0.000408 0.000315 0.004330 11.87177 12.83828 2.56115 0.002557 -0.000624 -0.005654 11.55210 12.40650 1.28997 -0.001245 0.003119 -0.001726 12.55265 12.38176 5.28599 0.002604 -0.000224 0.003873 12.60650 13.09842 6.56563 0.000277 0.003333 -0.006726 0.18921 0.48104 6.49821 -0.003981 0.001622 0.006778 0.67409 0.52898 5.07464 -0.003305 -0.002312 -0.006705 0.60650 1.17564 7.63065 -0.001035 -0.003316 0.005539 13.30747 0.97260 8.77991 0.005633 -0.000041 -0.011675 12.14549 0.20610 8.75841 -0.001788 0.003212 0.006135 11.78269 12.95850 7.67083 -0.005506 -0.004626 0.000242 11.45419 0.30910 10.05641 0.007638 0.006508 -0.001085 0.04116 1.49953 10.19258 0.004129 -0.007430 0.008079 11.91837 1.48246 12.21136 -0.001296 0.001685 -0.002359 10.56784 1.49605 12.60771 -0.002202 0.006193 0.000920 10.19974 1.94545 0.40428 -0.001331 0.001818 0.002419 11.16967 2.41249 1.29309 -0.001353 -0.001520 -0.007231 12.51609 2.37452 0.92175 0.001118 0.000311 0.000207 12.89190 1.90167 13.13775 -0.005100 0.001944 -0.003151 9.77359 3.41130 3.05386 -0.004262 -0.000526 -0.002024 8.82390 4.05970 2.25647 0.004276 -0.000498 -0.006982 7.76051 4.74349 2.85372 0.001850 -0.003171 -0.002878 7.63450 4.78391 4.24095 -0.004816 0.004313 0.000799 8.57939 4.11851 5.03509 0.003775 -0.004217 -0.003161 9.63697 3.43245 4.45044 0.004514 -0.001612 0.003938 5.40099 5.41192 5.41171 -0.004041 0.006986 0.002499 5.12495 6.55515 6.35769 0.003493 0.002356 -0.000950 6.23436 7.40961 6.34611 0.003155 -0.012635 -0.011479 7.18141 6.91585 5.32204 -0.008590 0.001357 0.004689 6.37768 8.49465 7.20779 -0.006988 -0.006982 -0.000886 5.30669 8.70650 8.06453 -0.000161 0.003899 0.000074 4.15345 7.92028 8.02819 0.001790 -0.003266 -0.006346 4.03119 6.81156 7.18619 -0.008516 -0.001973 -0.001594 3.15005 8.54927 8.93529 -0.015427 -0.000494 0.006616 5.10679 9.81235 9.03203 -0.005158 -0.006872 -0.008127 3.04539 10.84580 10.00265 -0.001995 0.000358 -0.002416 1.68115 11.00403 9.73262 0.007702 -0.011450 0.000372 1.01568 12.17641 10.08294 0.004248 -0.001830 0.000710 1.72183 13.25613 10.62169 -0.007719 0.010781 0.000025 3.05188 13.05584 11.00647 -0.003383 -0.005396 -0.000608 3.70617 11.85643 10.72408 -0.006444 -0.012568 -0.006854 1.50164 3.64118 10.02951 -0.006882 -0.008906 -0.015295 0.09710 3.07425 10.19251 0.003030 0.015293 -0.009532 12.56876 3.60904 9.21018 -0.007013 -0.004227 0.004639 12.96275 4.32891 8.13335 -0.003813 -0.008738 0.011480 0.90021 4.54795 7.84841 0.010870 -0.002398 -0.000138 1.86083 4.19099 8.73092 0.003088 -0.001897 0.005790 11.07995 5.90614 7.93568 -0.001023 -0.004387 0.001008 10.87243 7.03556 7.02312 0.005282 -0.010185 -0.002331 11.51397 6.75085 5.80855 -0.010034 0.008216 0.005456 12.29650 5.50245 5.98980 -0.001910 -0.003280 -0.001061 11.38832 7.57861 4.69544 -0.001199 0.002177 -0.002231 10.63171 8.72594 4.91252 0.003541 -0.006796 0.012261 10.11001 9.05628 6.16535 -0.002729 0.001607 -0.003653 10.18917 8.21837 7.26588 0.007949 -0.003659 -0.008175 9.33222 10.30459 6.04197 -0.010901 0.006037 0.013166 10.09992 9.71176 3.93518 -0.005168 0.001415 0.005062 8.61827 11.74275 4.15985 0.000026 0.000074 0.000372 7.82458 11.63513 3.01335 0.004604 -0.003888 0.003478 7.03970 12.71172 2.59787 0.003306 -0.006068 0.005226 7.05129 0.36203 3.34241 -0.006343 0.011844 -0.002572 7.88885 0.48262 4.45677 0.003364 -0.000684 0.008358 8.67203 12.95452 4.86164 0.000574 -0.000580 -0.006266 5.60238 1.72674 1.95071 -0.004800 -0.000748 -0.019373 4.41982 2.46278 2.06836 0.016782 -0.003838 -0.014993 3.76805 2.87744 0.90982 -0.005416 0.004318 0.003313 4.27679 2.55237 13.11920 -0.001923 -0.006618 0.009195 5.45420 1.81006 13.02608 -0.001809 -0.001716 -0.001731 6.13704 1.40312 0.70133 -0.022618 0.014847 0.006450 12.07605 6.90025 10.96213 0.002318 -0.007681 0.007526 3.39118 8.54907 1.85409 0.000585 -0.001450 -0.003484 6.18742 2.16230 8.85201 0.000608 0.000945 -0.000270 8.41720 7.47834 12.33607 -0.004212 -0.004709 0.001411 13.38584 13.07680 4.38973 -0.003551 -0.005045 0.002172 12.27632 1.06336 10.89497 -0.004130 -0.003481 -0.003020 6.71315 5.66315 4.90334 -0.003755 0.004911 -0.000189 3.74946 9.72008 9.46813 -0.006375 0.009806 0.004043 12.04392 5.06875 7.33646 -0.012039 0.004352 0.002136 9.30814 10.62073 4.67968 -0.004846 -0.000985 0.000617 3.79919 11.17811 6.72127 0.004879 0.011754 0.013557 12.20280 4.88632 12.12436 0.002834 0.001249 -0.000700 12.53235 9.00463 10.08286 0.003392 0.005154 -0.006243 3.09084 6.30390 2.47700 -0.001756 0.006081 0.000813 3.31876 10.53985 0.60769 0.002078 0.004635 -0.002393 12.25448 11.52404 12.63888 -0.008239 -0.008161 -0.000653 7.75888 1.06509 10.21222 -0.003561 -0.003497 0.003500 4.81021 3.83890 7.97433 0.006875 -0.003059 -0.001996 9.76767 5.78380 13.27367 -0.003411 0.003209 -0.002236 6.51403 8.45484 11.34671 0.004732 0.007955 0.001091 10.91991 2.79395 2.60380 -0.008551 0.004585 0.003283 11.94234 11.34855 5.04604 0.001320 0.000265 0.000102 1.50685 1.26106 4.57203 0.002381 -0.000241 0.000280 10.35121 13.37295 10.31435 -0.001899 0.002143 -0.009196 2.27662 3.69738 10.99060 0.014253 -0.001712 0.003020 1.22645 1.01016 10.82780 -0.004678 -0.019310 -0.006419 4.70035 4.46445 5.12273 -0.001035 -0.002065 -0.004750 8.18026 7.47136 4.88559 -0.004962 -0.001952 0.003460 2.01147 8.14913 9.15001 0.013463 0.002246 -0.004341 5.91744 10.65653 9.36554 -0.000504 0.000661 0.002151 6.23420 1.44203 3.14812 0.018039 -0.013562 0.006251 10.52901 5.69774 9.01555 0.006411 -0.001459 -0.006478 13.03969 4.93770 5.20682 0.002532 -0.008474 -0.001233 8.77484 10.92083 6.94731 0.008986 -0.005878 -0.010535 10.24397 9.73270 2.72776 -0.000846 0.002175 -0.010223 1.35324 9.94423 11.91659 0.003218 -0.006918 0.004938 1.05528 5.30675 0.49179 0.001237 -0.001922 0.008267 5.22989 10.41786 2.41252 -0.003036 -0.000077 0.008276 5.40008 11.69047 4.53910 0.005034 0.006074 0.007623 2.22374 9.30263 6.20654 -0.010112 -0.003470 0.003560 2.06569 8.01715 4.08342 0.005211 0.006112 -0.005541 6.51194 11.64925 6.71817 -0.002465 0.001484 0.002632 7.52749 0.10015 7.73849 -0.010961 0.004403 -0.001793 3.61017 1.73498 8.50767 0.016344 0.001538 -0.005918 2.58975 13.23145 7.48910 0.005340 0.002466 0.003831 5.39455 6.22004 9.66059 0.000304 0.001796 -0.002113 8.93504 3.32675 11.87455 0.000933 -0.004226 0.009193 10.28392 7.74009 0.77029 -0.001197 0.008056 -0.002910 12.02138 9.48263 0.85418 0.000468 0.008394 0.004496 10.16248 11.52162 11.02170 0.003727 0.002619 -0.006856 8.43000 9.76941 10.90264 0.006645 -0.003665 -0.005414 1.24222 11.88754 0.10299 0.003477 0.001684 0.003949 1.80809 12.58337 2.42026 -0.002022 0.002287 0.003826 11.07479 13.13476 3.24296 0.006043 -0.001256 -0.006234 10.51229 12.33846 0.97294 0.005590 0.001810 -0.004386 1.47029 1.83838 7.59906 -0.001266 -0.003967 -0.000280 10.92297 12.28690 7.70424 -0.004978 0.001819 -0.002541 9.80218 1.12182 11.93062 -0.004944 0.003182 -0.001843 9.15051 1.90887 0.69626 0.000188 0.001057 0.002171 13.27383 2.69374 1.63946 -0.004518 -0.003482 -0.003256 0.48029 1.86152 12.88622 -0.006684 -0.001083 -0.002893 8.95053 4.09844 1.17756 -0.002960 -0.002008 0.005817 7.04291 5.28050 2.23166 -0.002077 0.002060 -0.000313 8.49324 4.16308 6.12324 -0.001758 0.002067 -0.001625 10.38780 2.92694 5.06007 -0.004623 0.001175 -0.004286 7.25084 9.14621 7.21447 0.006389 0.007749 0.001110 3.13678 6.19246 7.17135 -0.002989 0.000490 -0.000868 1.10336 10.20396 9.27635 0.000280 0.000466 0.005029 13.41745 12.20156 9.92129 -0.007748 0.002876 0.000990 3.58475 0.31945 11.51832 0.000187 0.004091 0.004499 4.74644 11.73816 11.01478 -0.001825 -0.009697 -0.002913 13.24397 3.37853 11.20341 0.001493 0.003054 0.006982 11.51228 3.44430 9.41944 0.007293 0.005845 -0.000961 1.16983 5.03213 6.90964 -0.000020 -0.002378 -0.008830 2.91358 4.40132 8.54575 -0.001368 -0.005056 -0.005846 11.81966 7.32937 3.72549 -0.000670 -0.001948 -0.004089 9.73998 8.46231 8.22874 -0.004958 0.002169 0.005496 7.79516 10.69560 2.46138 0.004285 0.008329 0.008575 6.38486 12.59809 1.73516 0.003494 0.006861 0.002152 7.87932 1.42060 5.00842 0.007576 -0.000219 0.002325 9.29996 13.04697 5.74547 0.002549 -0.008309 0.001104 4.04537 2.71388 3.06149 -0.002417 0.009451 0.009362 2.85346 3.46663 0.99758 0.007885 0.000162 -0.000602 5.85952 1.52834 12.05353 -0.007877 0.002566 0.011242 7.06886 0.84639 0.61418 0.005367 -0.003859 -0.002521 11.29216 6.64445 10.35260 0.008258 -0.003596 0.004883 3.75072 2.87993 12.22466 -0.007375 -0.003560 -0.002448 ----------------------------------------------------------------------------------- total drift: -0.025585 -0.026540 0.029577 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6420246446 eV energy without entropy= -1428.6908959047 energy(sigma->0) = -1428.65831506 d Force = 0.3944555E-03[ 0.287E-03, 0.502E-03] d Energy = 0.3945344E-03-0.789E-07 d Force =-0.4107306E+00[-0.411E+00,-0.411E+00] d Ewald =-0.4107296E+00-0.937E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000395 1 .order -0.000394 -0.000502 -0.000287 (g-gl).g = 0.187E-02 g.g = 0.180E-02 gl.gl = 0.182E-02 g(Force) = 0.180E-02 g(Stress)= 0.000E+00 ortho = 0.153E-03 gamma = 1.02793 trial = 0.25647 opt step = 0.60033 (harmonic = 0.60033) maximal distance =0.00165649 next E = -1428.642217 (d E = -0.00059) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3806083E-04 (-0.1472319E-01) number of electron 692.0000099 magnetization augmentation part 29.5069628 magnetization free energy = -0.142864199600E+04 energy without entropy= -0.142869080322E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2314514E-03 (-0.3089445E-03) number of electron 692.0000099 magnetization augmentation part 29.5068244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9836 0.9836 free energy = -0.142864222745E+04 energy without entropy= -0.142869095607E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1696354E-04 (-0.9465071E-05) number of electron 692.0000099 magnetization augmentation part 29.5067961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4554 0.9610 1.9498 free energy = -0.142864221049E+04 energy without entropy= -0.142869096152E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 4) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1229491E-06 (-0.4570170E-05) number of electron 692.0000099 magnetization augmentation part 29.5067961 magnetization free energy = -0.142864221061E+04 energy without entropy= -0.142869083577E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1540 2 -55.2442 3 -55.2623 4 -57.1712 5 -55.1101 6 -55.3127 7 -55.3285 8 -55.2118 9 -57.2518 10 -57.2725 11 -55.3617 12 -54.4470 13 -54.3267 14 -55.8767 15 -54.3778 16 -54.4972 17 -55.6857 18 -54.2632 19 -54.3656 20 -55.4113 21 -54.4196 22 -54.2578 23 -57.4341 24 -55.5411 25 -55.5363 26 -57.4731 27 -55.4379 28 -55.5444 29 -55.5140 30 -55.3611 31 -57.4134 32 -57.4564 33 -55.3307 34 -54.1365 35 -54.0870 36 -55.4460 37 -53.8941 38 -54.1551 39 -55.5878 40 -54.1531 41 -54.3219 42 -55.2710 43 -54.2835 44 -54.1439 45 -57.3189 46 -55.3490 47 -55.4294 48 -57.3138 49 -55.2974 50 -55.4976 51 -55.2732 52 -55.2186 53 -56.9579 54 -57.5067 55 -55.3860 56 -54.2154 57 -54.3054 58 -55.7156 59 -54.1905 60 -54.2884 61 -55.9940 62 -54.4020 63 -54.5738 64 -55.4179 65 -54.6772 66 -54.5205 67 -57.2316 68 -55.4056 69 -55.4034 70 -57.2917 71 -55.2421 72 -55.3459 73 -55.3971 74 -55.3260 75 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0.004231 3.70586 11.85640 10.72409 -0.013198 -0.019269 -0.014318 1.50206 3.64073 10.02888 -0.006538 -0.008997 -0.012368 0.09752 3.07429 10.19232 -0.004335 0.010287 -0.004846 12.56891 3.60902 9.21037 -0.007643 -0.001964 0.001828 12.96262 4.32878 8.13335 0.004100 -0.011831 0.013129 0.90009 4.54759 7.84811 0.016742 0.001593 -0.006623 1.86100 4.19044 8.73041 0.001167 0.003269 -0.002869 11.08010 5.90570 7.93564 -0.005069 0.010846 -0.007880 10.87227 7.03552 7.02308 0.015327 -0.027302 0.001030 11.51389 6.75069 5.80847 -0.011418 0.004953 0.016269 12.29642 5.50222 5.98976 -0.005679 -0.001420 -0.000233 11.38823 7.57838 4.69548 0.000322 0.003303 -0.001312 10.63181 8.72562 4.91272 -0.006211 0.005193 0.016959 10.11013 9.05589 6.16579 -0.007639 0.015955 -0.017279 10.18922 8.21824 7.26621 0.011136 -0.009145 -0.011701 9.33203 10.30439 6.04263 0.004779 -0.007550 -0.017669 10.09980 9.71170 3.93551 -0.001670 -0.003542 -0.009970 8.61829 11.74283 4.16024 0.007820 -0.012003 0.002319 7.82476 11.63515 3.01392 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7.33652 -0.013250 0.006579 -0.003286 9.30803 10.62045 4.67964 -0.006495 -0.000734 0.023685 3.79959 11.17853 6.72136 -0.001476 0.001369 0.006906 12.20315 4.88584 12.12479 -0.001313 -0.006220 0.000381 12.53265 9.00391 10.08293 0.006446 0.003213 0.001664 3.09055 6.30464 2.47795 -0.000357 0.007204 -0.004297 3.31875 10.54020 0.60764 -0.001638 -0.012737 0.000149 12.25480 11.52416 12.63865 -0.005464 -0.005782 0.000236 7.75870 1.06477 10.21315 -0.008061 0.008574 -0.000460 4.81097 3.83911 7.97420 0.002803 -0.002543 -0.003893 9.76757 5.78419 13.27361 0.005620 0.000304 0.004271 6.51455 8.45528 11.34603 0.002971 0.006146 0.001546 10.91975 2.79407 2.60353 -0.012928 0.005767 0.005082 11.94220 11.34839 5.04598 0.004865 0.009350 0.004181 1.50688 1.26077 4.57191 0.004191 0.002653 0.000853 10.35080 13.37320 10.31394 0.012596 0.007161 -0.013867 2.27747 3.69656 10.98964 0.013104 -0.000077 0.005815 1.22587 1.01018 10.82772 0.008262 -0.035012 -0.004250 4.69990 4.46414 5.12227 0.008961 0.014348 0.004060 8.18008 7.47132 4.88602 -0.011514 -0.002473 0.006362 2.01130 8.14927 9.14993 -0.008618 -0.007788 0.000405 5.91715 10.65678 9.36526 -0.014187 -0.014316 -0.002448 6.23496 1.44223 3.14792 0.022548 -0.017425 0.009488 10.52918 5.69766 9.01546 0.002726 -0.005134 0.003000 13.03932 4.93726 5.20674 0.005743 -0.008013 -0.002947 8.77490 10.92069 6.94762 -0.000526 0.003778 0.003464 10.24389 9.73249 2.72788 -0.001392 0.002176 0.003795 1.35364 9.94409 11.91667 0.001573 -0.015251 0.006888 1.05530 5.30682 0.49261 0.001415 -0.003440 0.009267 5.22982 10.41806 2.41286 0.002783 0.002141 0.000686 5.40039 11.69095 4.53946 -0.004125 -0.004786 0.006164 2.22312 9.30321 6.20685 -0.002276 -0.001246 -0.005158 2.06533 8.01798 4.08336 0.005447 0.006420 -0.005742 6.51252 11.64925 6.71858 -0.004767 0.001520 0.002495 7.52768 0.10055 7.73888 -0.005671 0.003460 -0.002443 3.61045 1.73529 8.50762 0.017879 0.000966 -0.006417 2.58964 13.23154 7.48915 0.017019 0.005575 0.004773 5.39544 6.22058 9.66037 -0.005345 0.003595 -0.006316 8.93452 3.32678 11.87506 0.008338 -0.008760 0.013266 10.28378 7.74083 0.77070 -0.001769 0.011502 -0.007672 12.02142 9.48334 0.85459 -0.002598 0.006994 0.002100 10.16327 11.52151 11.02059 0.005535 -0.001898 -0.001277 8.43067 9.76880 10.90187 0.009919 -0.000660 -0.005705 1.24247 11.88738 0.10308 0.003452 0.002340 0.004221 1.80793 12.58298 2.42050 0.005884 0.003238 0.006505 11.07479 13.13473 3.24257 0.004347 0.000173 -0.003428 10.51228 12.33860 0.97246 0.010912 0.002379 -0.001733 1.47037 1.83821 7.59897 -0.011159 -0.011187 0.000111 10.92274 12.28719 7.70414 -0.013695 -0.005258 -0.002850 9.80156 1.12210 11.93051 -0.003247 0.002016 -0.003901 9.15000 1.90914 0.69617 0.005960 0.000320 -0.001288 13.27351 2.69358 1.63935 -0.006512 -0.004480 -0.005568 0.47981 1.86131 12.88594 -0.004482 -0.000974 -0.002153 8.95015 4.09850 1.17710 -0.002871 -0.001668 0.007172 7.04257 5.28048 2.23152 -0.002517 0.003099 -0.001161 8.49308 4.16308 6.12303 -0.002284 0.003184 0.001419 10.38777 2.92684 5.05971 -0.008961 0.004643 -0.005687 7.25019 9.14643 7.21465 0.007610 0.006464 0.000020 3.13654 6.19232 7.17106 -0.006133 -0.001545 -0.001735 1.10289 10.20393 9.27634 0.003022 -0.000598 0.004542 13.41690 12.20163 9.92123 -0.013427 0.000034 -0.000754 3.58456 0.31943 11.51817 -0.004598 0.000338 0.001291 4.74599 11.73759 11.01433 0.004540 -0.006520 0.000883 13.24460 3.37849 11.20347 0.003317 0.001403 0.002774 11.51243 3.44447 9.41964 0.006963 0.004789 0.000689 1.16962 5.03185 6.90899 -0.002362 -0.006952 0.000569 2.91374 4.40071 8.54484 -0.003041 -0.005420 -0.005099 11.81970 7.32914 3.72583 0.001382 -0.002752 -0.011716 9.74017 8.46227 8.22880 -0.008519 0.003140 0.014310 7.79522 10.69548 2.46172 0.005743 0.014549 0.014381 6.38522 12.59824 1.73538 -0.001488 0.004638 -0.005703 7.88017 1.42049 5.00893 0.006229 -0.005276 -0.002599 9.30023 13.04634 5.74570 0.010447 -0.005367 0.012754 4.04626 2.71444 3.06199 0.000710 0.007197 0.003446 2.85378 3.46679 0.99828 0.007459 0.000754 0.000239 5.85872 1.52784 12.05371 -0.007335 0.002624 0.009433 7.06874 0.84613 0.61391 -0.002155 0.000994 -0.001841 11.29244 6.64367 10.35275 0.016835 0.001398 0.009558 3.75012 2.87945 12.22519 -0.010362 -0.001820 -0.006012 ----------------------------------------------------------------------------------- total drift: -0.022975 -0.033599 0.050790 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6422106099 eV energy without entropy= -1428.6908357703 energy(sigma->0) = -1428.65841900 d Force = 0.1621907E-03[-0.608E-04, 0.385E-03] d Energy = 0.1859654E-03-0.238E-04 d Force =-0.5505096E+00[-0.550E+00,-0.551E+00] d Ewald =-0.5505096E+00 0.107E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1869539E-03 (-0.8011742E-02) number of electron 692.0000100 magnetization augmentation part 29.5070406 magnetization free energy = -0.142864239744E+04 energy without entropy= -0.142869105578E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1372848E-03 (-0.1733836E-03) number of electron 692.0000100 magnetization augmentation part 29.5069433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9563 0.9563 free energy = -0.142864253473E+04 energy without entropy= -0.142869118173E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 3) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.8384661E-05 (-0.4475473E-05) number of electron 692.0000100 magnetization augmentation part 29.5069433 magnetization free energy = -0.142864252634E+04 energy without entropy= -0.142869117401E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1541 2 -55.2448 3 -55.2627 4 -57.1707 5 -55.1097 6 -55.3129 7 -55.3286 8 -55.2124 9 -57.2523 10 -57.2731 11 -55.3626 12 -54.4477 13 -54.3279 14 -55.8770 15 -54.3792 16 -54.4977 17 -55.6855 18 -54.2634 19 -54.3654 20 -55.4108 21 -54.4191 22 -54.2575 23 -57.4347 24 -55.5417 25 -55.5366 26 -57.4723 27 -55.4383 28 -55.5448 29 -55.5140 30 -55.3616 31 -57.4126 32 -57.4563 33 -55.3293 34 -54.1356 35 -54.0860 36 -55.4448 37 -53.8938 38 -54.1544 39 -55.5866 40 -54.1529 41 -54.3218 42 -55.2704 43 -54.2832 44 -54.1435 45 -57.3192 46 -55.3491 47 -55.4293 48 -57.3133 49 -55.2972 50 -55.4978 51 -55.2731 52 -55.2188 53 -56.9580 54 -57.5073 55 -55.3858 56 -54.2158 57 -54.3057 58 -55.7149 59 -54.1900 60 -54.2879 61 -55.9930 62 -54.4017 63 -54.5736 64 -55.4168 65 -54.6764 66 -54.5195 67 -57.2318 68 -55.4065 69 -55.4039 70 -57.2912 71 -55.2424 72 -55.3461 73 -55.3976 74 -55.3268 75 -57.3369 76 -57.1806 77 -55.3274 78 -54.1904 79 -54.2427 80 -55.7657 81 -54.1523 82 -54.2028 83 -56.4632 84 -55.0515 85 -55.0465 86 -56.0602 87 -55.1942 88 -54.6325 89 -57.8842 90 -55.6126 91 -55.6167 92 -57.7297 93 -55.4232 94 -55.4526 95 -55.4355 96 -55.4137 97 -57.3609 98 -57.3026 99 -55.4584 100 -54.5569 101 -54.4435 102 -55.8777 103 -54.3271 104 -54.5343 105 -55.4714 106 -53.8010 107 -53.8636 108 -53.6623 109 -53.9905 110 -54.0591 111 -70.2723 112 -70.6317 113 -70.9165 114 -70.8840 115 -70.6975 116 -70.5757 117 -70.6035 118 -70.7041 119 -71.2014 120 -70.8042 121 -77.2668 122 -75.8460 123 -75.8149 124 -75.9528 125 -76.0092 126 -76.8726 127 -76.1075 128 -76.1952 129 -76.1521 130 -76.1609 131 -77.3073 132 -76.0969 133 -75.9494 134 -75.5389 135 -75.7625 136 -77.1946 137 -75.8616 138 -76.0239 139 -76.0208 140 -75.8876 141 -77.1432 142 -76.7031 143 -76.4539 144 -76.0769 145 -75.9912 146 -37.9627 147 -38.1205 148 -37.6350 149 -37.6367 150 -37.7606 151 -37.7751 152 -37.4754 153 -37.5178 154 -37.7536 155 -37.6537 156 -38.4144 157 -38.2260 158 -37.2903 159 -37.4177 160 -36.9676 161 -37.2901 162 -37.3436 163 -37.4354 164 -37.5857 165 -37.4497 166 -38.2966 167 -38.1393 168 -37.2493 169 -37.7233 170 -37.4150 171 -37.4437 172 -37.6342 173 -37.7322 174 -38.0371 175 -37.8676 176 -38.1806 177 -38.2743 178 -37.2824 179 -37.6952 180 -37.3833 181 -37.2138 182 -37.8874 183 -38.1220 184 -38.1928 185 -37.7482 186 -38.3402 187 -38.3737 188 -37.7112 189 -37.7589 190 -37.6083 191 -37.8307 192 -36.8953 193 -37.0556 194 -37.3411 195 -37.5821 196 -39.8452 197 -36.8196 E-fermi : -0.4023 XC(G=0): -7.3471 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9943 2.00000 2 -22.6677 2.00000 3 -22.6650 2.00000 4 -22.6294 2.00000 5 -22.6146 2.00000 6 -22.5806 2.00000 7 -22.5663 2.00000 8 -22.5373 2.00000 9 -22.4713 2.00000 10 -22.4460 2.00000 11 -22.4052 2.00000 12 -22.3982 2.00000 13 -22.3541 2.00000 14 -22.2943 2.00000 15 -22.2239 2.00000 16 -22.1064 2.00000 17 -22.0909 2.00000 18 -21.9828 2.00000 19 -21.9351 2.00000 20 -21.9003 2.00000 21 -21.8853 2.00000 22 -21.8647 2.00000 23 -21.7987 2.00000 24 -21.7396 2.00000 25 -21.4975 2.00000 26 -20.2815 2.00000 27 -19.9581 2.00000 28 -19.8944 2.00000 29 -19.8744 2.00000 30 -19.7736 2.00000 31 -19.7407 2.00000 32 -19.7336 2.00000 33 -19.6913 2.00000 34 -19.6490 2.00000 35 -19.3814 2.00000 36 -18.1675 2.00000 37 -18.1086 2.00000 38 -17.9800 2.00000 39 -17.9330 2.00000 40 -17.7574 2.00000 41 -17.2851 2.00000 42 -17.1331 2.00000 43 -17.1174 2.00000 44 -16.9792 2.00000 45 -16.9081 2.00000 46 -16.8498 2.00000 47 -16.7669 2.00000 48 -16.6901 2.00000 49 -16.5928 2.00000 50 -16.4074 2.00000 51 -16.0240 2.00000 52 -15.9582 2.00000 53 -15.8620 2.00000 54 -15.7566 2.00000 55 -15.6272 2.00000 56 -15.3677 2.00000 57 -15.2784 2.00000 58 -15.2596 2.00000 59 -15.0710 2.00000 60 -15.0127 2.00000 61 -14.9946 2.00000 62 -14.7852 2.00000 63 -14.7549 2.00000 64 -14.7257 2.00000 65 -14.4248 2.00000 66 -14.3411 2.00000 67 -14.2899 2.00000 68 -14.2243 2.00000 69 -14.1993 2.00000 70 -14.1783 2.00000 71 -14.0893 2.00000 72 -14.0306 2.00000 73 -13.9918 2.00000 74 -13.9737 2.00000 75 -13.9293 2.00000 76 -13.8705 2.00000 77 -13.7148 2.00000 78 -13.6486 2.00000 79 -13.4933 2.00000 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0.000644 -0.004952 0.000967 8.77494 10.92062 6.94787 0.000079 0.001752 0.003684 10.24382 9.73236 2.72799 -0.002048 0.002002 0.004993 1.35394 9.94384 11.91680 0.000535 -0.012297 0.004283 1.05532 5.30684 0.49328 0.001169 -0.000971 0.008080 5.22979 10.41822 2.41311 0.004716 0.002496 -0.001967 5.40058 11.69124 4.53977 -0.007619 -0.009137 0.005365 2.22267 9.30362 6.20702 0.003282 0.001109 -0.010272 2.06513 8.01864 4.08326 0.001035 0.002665 -0.005590 6.51288 11.64927 6.71889 -0.006591 0.003066 0.003447 7.52776 0.10087 7.73914 0.000666 0.002857 -0.002241 3.61081 1.73551 8.50753 0.013019 0.006498 -0.003264 2.58973 13.23165 7.48923 0.020055 0.006039 0.005078 5.39602 6.22101 9.66016 -0.007174 0.002891 -0.008235 8.93424 3.32672 11.87555 0.007423 -0.006272 0.013126 10.28367 7.74146 0.77092 -0.001991 0.008763 -0.006154 12.02142 9.48391 0.85491 -0.006791 0.006537 -0.002716 10.16388 11.52141 11.01979 0.006834 -0.005877 0.002123 8.43124 9.76836 10.90126 0.011857 0.000211 -0.005628 1.24269 11.88729 0.10318 0.004991 0.002136 0.002995 1.80788 12.58272 2.42074 0.006234 0.003372 0.006666 11.07483 13.13471 3.24227 0.002585 0.001262 -0.001451 10.51237 12.33873 0.97209 0.010289 0.002570 -0.001516 1.47032 1.83798 7.59891 -0.008188 -0.009027 0.000093 10.92245 12.28734 7.70405 -0.012951 -0.004728 -0.002764 9.80109 1.12231 11.93040 -0.001707 0.001947 -0.004104 9.14969 1.90933 0.69609 0.007205 0.000130 -0.002077 13.27323 2.69343 1.63922 -0.004549 -0.003515 -0.003595 0.47942 1.86115 12.88573 -0.002600 -0.000915 -0.002115 8.94985 4.09852 1.17684 -0.001997 -0.001463 0.006294 7.04230 5.28049 2.23140 -0.001664 0.002847 -0.001092 8.49295 4.16311 6.12289 -0.002360 0.003586 0.001592 10.38766 2.92681 5.05940 -0.006768 0.003552 -0.003073 7.24980 9.14665 7.21478 0.005673 0.002903 -0.001345 3.13631 6.19220 7.17084 -0.008105 -0.001698 -0.001627 1.10258 10.20390 9.27637 0.002580 -0.003615 0.002995 13.41637 12.20168 9.92118 -0.004219 -0.002328 0.000150 3.58438 0.31943 11.51807 -0.006416 -0.002111 0.000026 4.74572 11.73713 11.01402 0.003115 -0.004884 0.001490 13.24507 3.37848 11.20354 0.004712 0.001124 -0.000402 11.51260 3.44464 9.41979 0.002094 0.003362 0.002950 1.16945 5.03158 6.90854 -0.002677 -0.008418 0.003498 2.91383 4.40022 8.54413 -0.002262 -0.005895 -0.004218 11.81974 7.32894 3.72596 0.001231 -0.002452 -0.013208 9.74022 8.46228 8.22897 -0.006209 0.001103 0.011107 7.79532 10.69553 2.46210 0.005360 0.009816 0.011823 6.38545 12.59838 1.73548 0.000517 0.003875 -0.003859 7.88083 1.42036 5.00926 0.005735 -0.004425 -0.002573 9.30051 13.04585 5.74599 0.008733 -0.004101 0.010969 4.04690 2.71491 3.06238 0.004694 0.004555 -0.004409 2.85408 3.46692 0.99879 0.003696 0.003283 0.001582 5.85808 1.52752 12.05393 -0.005586 0.001319 0.004803 7.06864 0.84596 0.61370 -0.009609 0.005411 -0.001153 11.29279 6.64312 10.35295 0.015369 0.000942 0.008429 3.74960 2.87909 12.22550 -0.009453 -0.002781 -0.003078 ----------------------------------------------------------------------------------- total drift: -0.024467 -0.033782 0.029645 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6425263411 eV energy without entropy= -1428.6911740122 energy(sigma->0) = -1428.65874223 d Force = 0.2989073E-03[ 0.241E-03, 0.356E-03] d Energy = 0.3157311E-03-0.168E-04 d Force =-0.8744186E+00[-0.874E+00,-0.875E+00] d Ewald =-0.8744194E+00 0.793E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000316 1 .order -0.000299 -0.000356 -0.000241 (g-gl).g = 0.221E-02 g.g = 0.201E-02 gl.gl = 0.180E-02 g(Force) = 0.201E-02 g(Stress)= 0.000E+00 ortho =-0.177E-03 gamma = 1.22601 trial = 0.19893 opt step = 0.61693 (harmonic = 0.61693) maximal distance =0.00235654 next E = -1428.642763 (d E = -0.00055) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3546010E-03 (-0.3508821E-01) number of electron 692.0000100 magnetization augmentation part 29.5073521 magnetization free energy = -0.142864218012E+04 energy without entropy= -0.142869080370E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.5726200E-03 (-0.7372783E-03) number of electron 692.0000100 magnetization augmentation part 29.5072343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9868 0.9868 free energy = -0.142864275274E+04 energy without entropy= -0.142869143116E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.3742955E-04 (-0.1969992E-04) number of electron 692.0000100 magnetization augmentation part 29.5072861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4949 0.9750 2.0148 free energy = -0.142864271532E+04 energy without entropy= -0.142869139550E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 4) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.6928603E-06 (-0.9419621E-05) number of electron 692.0000100 magnetization augmentation part 29.5072861 magnetization free energy = -0.142864271601E+04 energy without entropy= -0.142869137022E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1533 2 -55.2452 3 -55.2635 4 -57.1716 5 -55.1102 6 -55.3137 7 -55.3294 8 -55.2128 9 -57.2529 10 -57.2740 11 -55.3637 12 -54.4483 13 -54.3290 14 -55.8775 15 -54.3815 16 -54.4990 17 -55.6851 18 -54.2627 19 -54.3641 20 -55.4103 21 -54.4184 22 -54.2574 23 -57.4352 24 -55.5413 25 -55.5358 26 -57.4715 27 -55.4378 28 -55.5445 29 -55.5132 30 -55.3611 31 -57.4110 32 -57.4554 33 -55.3290 34 -54.1359 35 -54.0859 36 -55.4444 37 -53.8938 38 -54.1543 39 -55.5870 40 -54.1536 41 -54.3221 42 -55.2710 43 -54.2835 44 -54.1444 45 -57.3189 46 -55.3485 47 -55.4292 48 -57.3139 49 -55.2966 50 -55.4971 51 -55.2721 52 -55.2181 53 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3 -22.6627 2.00000 4 -22.6290 2.00000 5 -22.6121 2.00000 6 -22.5781 2.00000 7 -22.5690 2.00000 8 -22.5373 2.00000 9 -22.4692 2.00000 10 -22.4469 2.00000 11 -22.4081 2.00000 12 -22.3991 2.00000 13 -22.3549 2.00000 14 -22.2929 2.00000 15 -22.2222 2.00000 16 -22.1074 2.00000 17 -22.0875 2.00000 18 -21.9826 2.00000 19 -21.9351 2.00000 20 -21.9038 2.00000 21 -21.8868 2.00000 22 -21.8667 2.00000 23 -21.8012 2.00000 24 -21.7372 2.00000 25 -21.4904 2.00000 26 -20.2814 2.00000 27 -19.9568 2.00000 28 -19.8927 2.00000 29 -19.8738 2.00000 30 -19.7744 2.00000 31 -19.7423 2.00000 32 -19.7345 2.00000 33 -19.6900 2.00000 34 -19.6480 2.00000 35 -19.3814 2.00000 36 -18.1680 2.00000 37 -18.1094 2.00000 38 -17.9803 2.00000 39 -17.9331 2.00000 40 -17.7577 2.00000 41 -17.2855 2.00000 42 -17.1321 2.00000 43 -17.1166 2.00000 44 -16.9787 2.00000 45 -16.9089 2.00000 46 -16.8504 2.00000 47 -16.7664 2.00000 48 -16.6898 2.00000 49 -16.5929 2.00000 50 -16.4112 2.00000 51 -16.0242 2.00000 52 -15.9578 2.00000 53 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0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3791.84967 179.14456 -2962.84380 -170.01390 2244.98962 1143.20518 Hartree 6037.61856 9717.85636 6528.07255 -299.46145 1144.59928 224.83859 E(xc) -2772.59778 -2774.18738 -2772.07045 1.01437 5.76070 4.92182 Local -10879.53172-18616.72049-12252.73782 496.58310 -3319.00973 -1287.77295 n-local -1259.75815 -1258.66487 -1257.86103 -8.25715 0.17674 -5.22468 augment 137.11638 139.37271 140.80228 -0.35670 2.29096 0.22359 Kinetic 11612.76154 11700.86313 11661.63570 -17.21643 -80.17331 -75.75240 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- 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0.004670 0.002195 0.000194 7.88222 1.42010 5.00997 0.004426 -0.002071 -0.002533 9.30111 13.04481 5.74659 0.005232 -0.001360 0.007016 4.04824 2.71589 3.06319 0.012552 -0.001030 -0.021163 2.85470 3.46717 0.99985 -0.004407 0.008603 0.004233 5.85673 1.52683 12.05440 -0.001511 -0.000932 -0.005425 7.06843 0.84559 0.61327 -0.024909 0.014983 -0.000276 11.29354 6.64199 10.35336 0.012906 0.000403 0.005956 3.74850 2.87834 12.22616 -0.007693 -0.004005 0.001849 ----------------------------------------------------------------------------------- total drift: -0.022196 -0.043555 0.051053 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6427160081 eV energy without entropy= -1428.6913702200 energy(sigma->0) = -1428.65893408 d Force = 0.1155319E-03[-0.276E-03, 0.507E-03] d Energy = 0.1896670E-03-0.741E-04 d Force =-0.1836281E+01[-0.184E+01,-0.184E+01] d Ewald =-0.1836281E+01 0.581E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5530126E-04 (-0.4342466E-02) number of electron 692.0000100 magnetization augmentation part 29.5072471 magnetization free energy = -0.142864266001E+04 energy without entropy= -0.142869132197E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.6909814E-04 (-0.9173337E-04) number of electron 692.0000100 magnetization augmentation part 29.5072376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9614 0.9614 free energy = -0.142864272911E+04 energy without entropy= -0.142869136762E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 3) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.6052003E-05 (-0.2233239E-05) number of electron 692.0000100 magnetization augmentation part 29.5072376 magnetization free energy = -0.142864272306E+04 energy without entropy= -0.142869135603E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the 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10.19189 -0.010563 -0.008356 0.011771 12.56898 3.60893 9.21073 0.002582 0.001683 -0.000537 12.96249 4.32828 8.13364 0.013970 0.002512 -0.008553 0.90027 4.54701 7.84748 -0.000903 0.000374 -0.007862 1.86130 4.18959 8.72949 0.002663 0.005396 -0.013680 11.08024 5.90521 7.93540 -0.010595 0.012305 0.001879 10.87236 7.03481 7.02303 0.000584 -0.009666 0.014528 11.51349 6.75054 5.80869 0.006659 -0.011060 -0.003890 12.29616 5.50179 5.98970 -0.001781 -0.007230 -0.008059 11.38808 7.57806 4.69551 -0.001015 0.003579 0.011113 10.63183 8.72520 4.91343 -0.009688 0.017122 -0.012462 10.11017 9.05559 6.16614 -0.008485 0.010174 -0.001295 10.18954 8.21781 7.26649 0.005993 -0.008639 -0.004222 9.33183 10.30388 6.04333 0.008420 -0.004088 -0.029586 10.09955 9.71153 3.93584 0.002839 -0.011976 -0.005480 8.61849 11.74270 4.16095 0.002725 -0.021771 -0.009418 7.82495 11.63497 3.01454 0.002182 -0.002273 -0.004042 7.04073 12.71150 2.59822 0.000810 0.012648 0.016085 7.05259 0.36233 3.34257 0.020681 -0.012183 0.014724 7.89049 0.48227 4.45769 -0.014610 0.010496 -0.007602 8.67304 12.95399 4.86268 -0.003345 0.000552 -0.008336 5.60329 1.72661 1.95049 0.001927 -0.001177 0.019659 4.42172 2.46310 2.06896 -0.016829 0.017001 0.024607 3.76852 2.87779 0.91129 0.001910 -0.005773 -0.001056 4.27546 2.55146 13.12039 -0.002760 0.002019 -0.001076 5.45276 1.80942 13.02648 -0.007178 -0.000433 0.003035 6.13608 1.40312 0.70138 0.032813 -0.019102 -0.020414 12.07715 6.89872 10.96282 0.000373 -0.016507 0.012466 3.39156 8.55003 1.85455 0.005010 0.008287 0.004721 6.18870 2.16283 8.85310 -0.002726 -0.002023 -0.004118 8.41725 7.47881 12.33529 0.009705 0.017671 0.004786 13.38556 13.07615 4.38988 -0.000897 0.000471 -0.002863 12.27539 1.06363 10.89415 0.007468 0.006813 0.000473 6.71180 5.66361 4.90355 0.003394 -0.010876 -0.010158 3.74848 9.72028 9.46733 0.003800 -0.001345 0.000515 12.04356 5.06811 7.33654 0.004163 -0.007628 -0.004503 9.30771 10.61998 4.68013 -0.004261 -0.001757 0.029859 3.80023 11.17925 6.72167 -0.006200 -0.013584 -0.008119 12.20371 4.88489 12.12552 0.005934 0.005154 -0.000298 12.53331 9.00278 10.08307 0.008498 -0.007467 0.010151 3.09007 6.30605 2.47944 0.003256 -0.001833 0.006531 3.31871 10.54051 0.60756 0.004067 0.005453 -0.000450 12.25522 11.52423 12.63828 0.006745 0.006049 0.010596 7.75821 1.06443 10.21470 -0.000918 0.000140 0.008962 4.81230 3.83940 7.97389 0.011513 -0.003836 0.002080 9.76753 5.78485 13.27359 -0.007820 0.004948 -0.005952 6.51549 8.45617 11.34492 0.006212 -0.003681 -0.002022 10.91917 2.79440 2.60319 -0.010612 0.000983 -0.009239 11.94208 11.34833 5.04597 -0.005898 -0.006315 0.001503 1.50703 1.26034 4.57174 -0.004451 -0.005316 0.004592 10.35039 13.37378 10.31292 -0.004468 0.002898 -0.008937 2.27920 3.69516 10.98816 -0.010192 -0.006142 -0.023651 1.22509 1.00941 10.82748 0.006716 -0.023031 0.002473 4.69936 4.46394 5.12158 -0.003278 0.004293 0.003114 8.17953 7.47120 4.88690 -0.001822 0.005602 0.003854 2.01082 8.14932 9.14983 -0.019714 -0.012130 0.003313 5.91634 10.65686 9.36474 -0.007547 -0.009463 -0.003939 6.23676 1.44217 3.14779 0.000337 0.007937 -0.007011 10.52952 5.69741 9.01538 0.000588 -0.005360 0.007054 13.03882 4.93635 5.20652 -0.004709 0.000353 0.006490 8.77499 10.92053 6.94821 -0.001044 0.001063 0.005986 10.24372 9.73219 2.72815 -0.002748 0.002537 0.010920 1.35434 9.94351 11.91697 -0.000930 -0.008273 0.000672 1.05535 5.30687 0.49418 0.000987 0.002107 0.006231 5.22976 10.41843 2.41345 0.007418 0.002910 -0.005836 5.40083 11.69164 4.54020 -0.012322 -0.014989 0.004105 2.22205 9.30416 6.20725 0.011098 0.004082 -0.017547 2.06485 8.01953 4.08313 -0.004597 -0.002581 -0.005486 6.51338 11.64929 6.71931 -0.009127 0.005208 0.004314 7.52786 0.10130 7.73949 0.010118 0.002098 -0.002170 3.61131 1.73582 8.50740 0.005904 0.014512 0.001192 2.58985 13.23181 7.48935 0.024688 0.006766 0.005336 5.39680 6.22158 9.65987 -0.010107 0.002118 -0.010839 8.93385 3.32664 11.87621 0.006400 -0.002845 0.012574 10.28351 7.74232 0.77123 -0.002455 0.005465 -0.004646 12.02141 9.48469 0.85533 -0.013089 0.005989 -0.009792 10.16471 11.52128 11.01870 0.008140 -0.010758 0.006990 8.43202 9.76777 10.90044 0.014483 0.001618 -0.004842 1.24298 11.88716 0.10332 0.007016 0.001918 0.000943 1.80780 12.58238 2.42105 0.006714 0.003749 0.006738 11.07488 13.13469 3.24186 0.000120 0.002694 0.001210 10.51250 12.33890 0.97160 0.009885 0.002696 -0.001202 1.47024 1.83768 7.59883 -0.003951 -0.005812 -0.000216 10.92205 12.28755 7.70391 -0.012042 -0.004255 -0.002759 9.80046 1.12261 11.93024 0.000373 0.001587 -0.004601 9.14928 1.90960 0.69598 0.008855 -0.000233 -0.003143 13.27284 2.69322 1.63905 -0.002193 -0.002367 -0.001466 0.47889 1.86094 12.88543 -0.000557 -0.000815 -0.002016 8.94945 4.09855 1.17648 -0.000729 -0.001134 0.004575 7.04193 5.28051 2.23125 -0.000813 0.002836 -0.001367 8.49277 4.16315 6.12271 -0.002421 0.004109 0.001290 10.38751 2.92678 5.05898 -0.004045 0.002261 0.000196 7.24926 9.14695 7.21496 0.002580 -0.002363 -0.003197 3.13599 6.19204 7.17054 -0.011327 -0.002562 -0.001465 1.10216 10.20386 9.27642 0.001561 -0.008524 0.000157 13.41566 12.20175 9.92111 0.007986 -0.005402 0.001150 3.58414 0.31942 11.51794 -0.009000 -0.005674 -0.002082 4.74535 11.73651 11.01359 0.000535 -0.002336 0.001972 13.24573 3.37846 11.20364 0.006763 0.000600 -0.005590 11.51283 3.44487 9.41999 -0.004399 0.001469 0.005874 1.16921 5.03122 6.90793 -0.003273 -0.009990 0.007448 2.91395 4.39956 8.54318 -0.001065 -0.005869 -0.002971 11.81980 7.32868 3.72614 0.001088 -0.001980 -0.015348 9.74029 8.46228 8.22921 -0.003217 -0.001619 0.006612 7.79545 10.69559 2.46262 0.004764 0.003148 0.008002 6.38577 12.59859 1.73562 0.003362 0.002876 -0.001030 7.88173 1.42019 5.00972 0.004901 -0.002678 -0.002424 9.30090 13.04518 5.74638 0.006521 -0.002317 0.008643 4.04777 2.71554 3.06290 0.009889 0.000954 -0.015440 2.85448 3.46708 0.99948 -0.001602 0.006811 0.003356 5.85721 1.52707 12.05423 -0.003021 -0.000063 -0.001792 7.06851 0.84572 0.61342 -0.019898 0.011863 -0.000529 11.29328 6.64239 10.35321 0.014086 0.000487 0.006993 3.74888 2.87861 12.22593 -0.008248 -0.003542 0.000198 ----------------------------------------------------------------------------------- total drift: -0.019543 -0.045929 0.037625 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6427230601 eV energy without entropy= -1428.6913560295 energy(sigma->0) = -1428.65893405 d Force = 0.3232137E-04[-0.328E-04, 0.974E-04] d Energy = 0.7052018E-05 0.253E-04 d Force = 0.6472479E+00[ 0.647E+00, 0.647E+00] d Ewald = 0.6472479E+00 0.636E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2502760E-03 (-0.8455769E-02) number of electron 692.0000101 magnetization augmentation part 29.5077749 magnetization free energy = -0.142864297939E+04 energy without entropy= -0.142869162634E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1541731E-03 (-0.1922728E-03) number of electron 692.0000101 magnetization augmentation part 29.5077867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9387 0.9387 free energy = -0.142864313356E+04 energy without entropy= -0.142869178711E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 3) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.1178474E-04 (-0.4785851E-05) number of electron 692.0000101 magnetization augmentation part 29.5078683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 0.9895 1.9413 free energy = -0.142864312178E+04 energy without entropy= -0.142869180153E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 4) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.2084715E-05 (-0.2118903E-05) number of electron 692.0000101 magnetization augmentation part 29.5078683 magnetization free energy = -0.142864311969E+04 energy without entropy= -0.142869179329E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1530 2 -55.2451 3 -55.2633 4 -57.1720 5 -55.1100 6 -55.3137 7 -55.3296 8 -55.2130 9 -57.2529 10 -57.2738 11 -55.3629 12 -54.4481 13 -54.3281 14 -55.8779 15 -54.3803 16 -54.4983 17 -55.6858 18 -54.2635 19 -54.3649 20 -55.4107 21 -54.4191 22 -54.2580 23 -57.4350 24 -55.5415 25 -55.5360 26 -57.4713 27 -55.4381 28 -55.5446 29 -55.5132 30 -55.3614 31 -57.4107 32 -57.4551 33 -55.3290 34 -54.1355 35 -54.0858 36 -55.4453 37 -53.8939 38 -54.1541 39 -55.5874 40 -54.1537 41 -54.3224 42 -55.2711 43 -54.2836 44 -54.1443 45 -57.3195 46 -55.3486 47 -55.4290 48 -57.3139 49 -55.2967 50 -55.4975 51 -55.2718 52 -55.2180 53 -56.9577 54 -57.5087 55 -55.3863 56 -54.2161 57 -54.3055 58 -55.7145 59 -54.1905 60 -54.2885 61 -55.9917 62 -54.4005 63 -54.5729 64 -55.4163 65 -54.6761 66 -54.5188 67 -57.2318 68 -55.4062 69 -55.4031 70 -57.2904 71 -55.2427 72 -55.3458 73 -55.3974 74 -55.3261 75 -57.3355 76 -57.1804 77 -55.3257 78 -54.1886 79 -54.2415 80 -55.7655 81 -54.1520 82 -54.2021 83 -56.4641 84 -55.0526 85 -55.0464 86 -56.0601 87 -55.1942 88 -54.6321 89 -57.8824 90 -55.6120 91 -55.6165 92 -57.7294 93 -55.4235 94 -55.4523 95 -55.4351 96 -55.4141 97 -57.3596 98 -57.3041 99 -55.4567 100 -54.5556 101 -54.4428 102 -55.8775 103 -54.3258 104 -54.5331 105 -55.4720 106 -53.8015 107 -53.8640 108 -53.6625 109 -53.9902 110 -54.0592 111 -70.2729 112 -70.6319 113 -70.9155 114 -70.8817 115 -70.6990 116 -70.5763 117 -70.6032 118 -70.7035 119 -71.1998 120 -70.8048 121 -77.2670 122 -75.8441 123 -75.8180 124 -75.9534 125 -76.0100 126 -76.8724 127 -76.1078 128 -76.1944 129 -76.1506 130 -76.1599 131 -77.3068 132 -76.0969 133 -75.9500 134 -75.5391 135 -75.7638 136 -77.1992 137 -75.8618 138 -76.0240 139 -76.0177 140 -75.8883 141 -77.1438 142 -76.7009 143 -76.4539 144 -76.0733 145 -75.9939 146 -37.9678 147 -38.1196 148 -37.6355 149 -37.6385 150 -37.7616 151 -37.7782 152 -37.4740 153 -37.5186 154 -37.7563 155 -37.6554 156 -38.4140 157 -38.2231 158 -37.2925 159 -37.4156 160 -36.9665 161 -37.2904 162 -37.3443 163 -37.4341 164 -37.5863 165 -37.4519 166 -38.3020 167 -38.1354 168 -37.2484 169 -37.7241 170 -37.4173 171 -37.4457 172 -37.6336 173 -37.7295 174 -38.0348 175 -37.8688 176 -38.1789 177 -38.2741 178 -37.2827 179 -37.6888 180 -37.3823 181 -37.2129 182 -37.8882 183 -38.1250 184 -38.1934 185 -37.7490 186 -38.3392 187 -38.3683 188 -37.7149 189 -37.7559 190 -37.6089 191 -37.8251 192 -36.8954 193 -37.0583 194 -37.3439 195 -37.5842 196 -39.8475 197 -36.8186 E-fermi : -0.4026 XC(G=0): -7.3470 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9934 2.00000 2 -22.6746 2.00000 3 -22.6648 2.00000 4 -22.6285 2.00000 5 -22.6133 2.00000 6 -22.5797 2.00000 7 -22.5676 2.00000 8 -22.5370 2.00000 9 -22.4705 2.00000 10 -22.4466 2.00000 11 -22.4065 2.00000 12 -22.3989 2.00000 13 -22.3523 2.00000 14 -22.2954 2.00000 15 -22.2248 2.00000 16 -22.1056 2.00000 17 -22.0901 2.00000 18 -21.9816 2.00000 19 -21.9353 2.00000 20 -21.9019 2.00000 21 -21.8841 2.00000 22 -21.8653 2.00000 23 -21.8014 2.00000 24 -21.7412 2.00000 25 -21.4999 2.00000 26 -20.2802 2.00000 27 -19.9566 2.00000 28 -19.8922 2.00000 29 -19.8753 2.00000 30 -19.7755 2.00000 31 -19.7411 2.00000 32 -19.7355 2.00000 33 -19.6916 2.00000 34 -19.6490 2.00000 35 -19.3826 2.00000 36 -18.1677 2.00000 37 -18.1090 2.00000 38 -17.9802 2.00000 39 -17.9331 2.00000 40 -17.7576 2.00000 41 -17.2854 2.00000 42 -17.1329 2.00000 43 -17.1173 2.00000 44 -16.9789 2.00000 45 -16.9085 2.00000 46 -16.8500 2.00000 47 -16.7667 2.00000 48 -16.6901 2.00000 49 -16.5933 2.00000 50 -16.4092 2.00000 51 -16.0246 2.00000 52 -15.9581 2.00000 53 -15.8621 2.00000 54 -15.7568 2.00000 55 -15.6271 2.00000 56 -15.3682 2.00000 57 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3792.11981 179.32046 -2962.15503 -169.98788 2244.99542 1143.58975 Hartree 6037.72359 9718.06491 6528.25406 -299.46170 1144.65156 224.80149 E(xc) -2772.60969 -2774.19830 -2772.07894 1.01466 5.76035 4.92356 Local -10879.42459-18617.11675-12253.50600 496.56452 -3319.08699 -1287.99914 n-local -1259.77578 -1258.67970 -1257.89807 -8.25440 0.17823 -5.23160 augment 137.11642 139.37305 140.80418 -0.35840 2.29201 0.22089 Kinetic 11612.86589 11700.91028 11661.64960 -17.24856 -80.15123 -75.80437 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4095963 -16.5116728 -19.1158249 2.2682469 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10.31242 -0.007056 0.001771 -0.003976 2.27973 3.69456 10.98730 0.005500 -0.004435 0.001249 1.22487 1.00884 10.82741 0.003104 -0.006571 0.005464 4.69912 4.46392 5.12136 0.001844 0.009850 0.005125 8.17930 7.47122 4.88729 -0.000541 0.002350 0.000606 2.01039 8.14920 9.14982 0.009807 -0.000824 -0.001753 5.91594 10.65678 9.36450 0.000556 -0.003331 -0.002237 6.23744 1.44224 3.14765 -0.002108 0.008709 -0.004372 10.52966 5.69725 9.01544 -0.000088 -0.003167 0.004888 13.03857 4.93600 5.20652 0.000399 -0.002146 0.000051 8.77501 10.92048 6.94850 0.008312 -0.010048 -0.009407 10.24362 9.73211 2.72839 -0.002608 0.003891 0.000072 1.35460 9.94319 11.91709 -0.000961 0.000020 -0.003345 1.05539 5.30691 0.49486 0.000630 0.001849 0.005931 5.22982 10.41861 2.41360 0.004828 0.001215 -0.002925 5.40084 11.69171 4.54053 -0.005283 -0.007740 0.003413 2.22177 9.30458 6.20720 0.006203 0.002509 -0.011128 2.06461 8.02009 4.08298 -0.005342 -0.002763 -0.004718 6.51359 11.64937 6.71964 -0.009362 0.007097 0.005029 7.52806 0.10161 7.73969 0.006613 0.001490 -0.002108 3.61171 1.73620 8.50733 0.005042 0.013849 0.001253 2.59023 13.23200 7.48949 0.016710 0.005106 0.004922 5.39720 6.22198 9.65955 -0.006361 -0.001752 -0.008570 8.93367 3.32655 11.87681 0.001256 0.002738 0.009694 10.28337 7.74296 0.77137 -0.002207 0.001588 -0.001381 12.02125 9.48528 0.85550 -0.010978 0.005197 -0.008631 10.16536 11.52106 11.01806 0.007618 -0.008941 0.004338 8.43271 9.76739 10.89984 0.012713 0.001941 -0.006492 1.24327 11.88710 0.10342 0.004696 0.002698 0.002676 1.80784 12.58220 2.42135 0.002962 0.003215 0.004516 11.07492 13.13470 3.24160 -0.000707 0.002720 0.001383 10.51271 12.33905 0.97126 0.007358 0.002628 -0.002094 1.47015 1.83740 7.59877 0.005811 0.001430 -0.000700 10.92164 12.28764 7.70379 -0.003975 0.001866 -0.002426 9.80004 1.12282 11.93008 0.000463 0.001856 -0.004297 9.14911 1.90977 0.69587 0.004993 -0.000291 -0.001985 13.27256 2.69305 1.63891 -0.001255 -0.001936 -0.001220 0.47854 1.86079 12.88521 0.000470 -0.000646 -0.002074 8.94918 4.09856 1.17630 -0.000600 -0.001134 0.006864 7.04167 5.28056 2.23113 0.000512 0.001677 -0.000413 8.49263 4.16322 6.12260 -0.001753 0.003497 -0.001338 10.38736 2.92678 5.05870 -0.003765 0.002380 0.000140 7.24894 9.14712 7.21503 0.002077 -0.004206 -0.004199 3.13565 6.19190 7.17032 -0.008947 0.000509 -0.000690 1.10190 10.20373 9.27645 0.000666 -0.009258 -0.000562 13.41529 12.20174 9.92108 0.015899 -0.005953 0.002249 3.58386 0.31934 11.51783 -0.008993 -0.006586 -0.002142 4.74512 11.73606 11.01334 -0.001980 -0.001154 0.001694 13.24624 3.37846 11.20363 0.005171 0.001674 -0.002690 11.51292 3.44504 9.42020 -0.005795 0.001211 0.006175 1.16902 5.03086 6.90761 -0.001743 -0.007848 0.003510 2.91401 4.39905 8.54251 0.002372 -0.004932 -0.003832 11.81985 7.32849 3.72608 -0.002500 0.000447 -0.007611 9.74030 8.46226 8.22945 0.001250 -0.004764 -0.001508 7.79560 10.69567 2.46306 0.002941 -0.004280 0.002051 6.38602 12.59876 1.73570 0.007402 0.004038 0.005176 7.88239 1.42004 5.00999 0.003520 0.001432 -0.001302 9.30123 13.04470 5.74675 0.000231 -0.001640 0.000399 4.04847 2.71598 3.06306 0.005657 0.003828 -0.005208 2.85473 3.46727 0.99997 -0.002229 0.006900 0.003446 5.85659 1.52677 12.05441 -0.002843 -0.000316 -0.005151 7.06817 0.84571 0.61323 -0.005490 0.003268 -0.003391 11.29377 6.64190 10.35347 0.008153 -0.002881 0.003669 3.74831 2.87824 12.22621 -0.007216 -0.004175 0.002620 ----------------------------------------------------------------------------------- total drift: -0.022996 -0.041424 0.036341 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6431196917 eV energy without entropy= -1428.6917932890 energy(sigma->0) = -1428.65934422 d Force = 0.3881184E-03[ 0.248E-03, 0.529E-03] d Energy = 0.3966316E-03-0.851E-05 d Force =-0.1241753E+01[-0.124E+01,-0.124E+01] d Ewald =-0.1241753E+01 0.182E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000397 1 .order -0.000388 -0.000529 -0.000248 (g-gl).g = 0.142E-02 g.g = 0.193E-02 gl.gl = 0.201E-02 g(Force) = 0.193E-02 g(Stress)= 0.000E+00 ortho = 0.222E-03 gamma = 0.70850 trial = 0.25306 opt step = 0.47613 (harmonic = 0.47613) maximal distance =0.00131709 next E = -1428.643220 (d E = -0.00050) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2764005E-04 (-0.6530706E-02) number of electron 692.0000101 magnetization augmentation part 29.5083943 magnetization free energy = -0.142864314942E+04 energy without entropy= -0.142869187525E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1156432E-03 (-0.1451839E-03) number of electron 692.0000101 magnetization augmentation part 29.5083803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9807 0.9807 free energy = -0.142864326506E+04 energy without entropy= -0.142869199751E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 3) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.8084622E-05 (-0.3726655E-05) number of electron 692.0000101 magnetization augmentation part 29.5083803 magnetization free energy = -0.142864325698E+04 energy without entropy= -0.142869202756E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1534 2 -55.2449 3 -55.2628 4 -57.1722 5 -55.1096 6 -55.3136 7 -55.3294 8 -55.2133 9 -57.2523 10 -57.2734 11 -55.3618 12 -54.4474 13 -54.3274 14 -55.8778 15 -54.3794 16 -54.4974 17 -55.6862 18 -54.2641 19 -54.3656 20 -55.4110 21 -54.4195 22 -54.2584 23 -57.4348 24 -55.5418 25 -55.5363 26 -57.4710 27 -55.4382 28 -55.5446 29 -55.5133 30 -55.3616 31 -57.4108 32 -57.4551 33 -55.3286 34 -54.1356 35 -54.0856 36 -55.4454 37 -53.8945 38 -54.1542 39 -55.5876 40 -54.1539 41 -54.3226 42 -55.2710 43 -54.2836 44 -54.1442 45 -57.3198 46 -55.3483 47 -55.4287 48 -57.3140 49 -55.2965 50 -55.4975 51 -55.2716 52 -55.2179 53 -56.9579 54 -57.5086 55 -55.3861 56 -54.2165 57 -54.3056 58 -55.7145 59 -54.1901 60 -54.2881 61 -55.9919 62 -54.4008 63 -54.5733 64 -55.4167 65 -54.6761 66 -54.5187 67 -57.2325 68 -55.4063 69 -55.4023 70 -57.2901 71 -55.2421 72 -55.3455 73 -55.3974 74 -55.3264 75 -57.3341 76 -57.1805 77 -55.3253 78 -54.1886 79 -54.2413 80 -55.7656 81 -54.1513 82 -54.2014 83 -56.4652 84 -55.0522 85 -55.0459 86 -56.0599 87 -55.1941 88 -54.6325 89 -57.8822 90 -55.6122 91 -55.6166 92 -57.7295 93 -55.4237 94 -55.4527 95 -55.4353 96 -55.4144 97 -57.3589 98 -57.3054 99 -55.4573 100 -54.5559 101 -54.4431 102 -55.8787 103 -54.3269 104 -54.5337 105 -55.4729 106 -53.8021 107 -53.8643 108 -53.6629 109 -53.9901 110 -54.0594 111 -70.2727 112 -70.6307 113 -70.9151 114 -70.8800 115 -70.7005 116 -70.5766 117 -70.6058 118 -70.7039 119 -71.1984 120 -70.8069 121 -77.2676 122 -75.8436 123 -75.8199 124 -75.9528 125 -76.0098 126 -76.8737 127 -76.1075 128 -76.1933 129 -76.1506 130 -76.1604 131 -77.3053 132 -76.0969 133 -75.9503 134 -75.5397 135 -75.7660 136 -77.1984 137 -75.8623 138 -76.0230 139 -76.0155 140 -75.8883 141 -77.1449 142 -76.7003 143 -76.4545 144 -76.0697 145 -75.9974 146 -37.9698 147 -38.1201 148 -37.6336 149 -37.6415 150 -37.7636 151 -37.7772 152 -37.4734 153 -37.5184 154 -37.7567 155 -37.6573 156 -38.4126 157 -38.2210 158 -37.2933 159 -37.4163 160 -36.9682 161 -37.2912 162 -37.3438 163 -37.4331 164 -37.5860 165 -37.4528 166 -38.3053 167 -38.1324 168 -37.2489 169 -37.7256 170 -37.4168 171 -37.4455 172 -37.6336 173 -37.7295 174 -38.0338 175 -37.8684 176 -38.1775 177 -38.2736 178 -37.2833 179 -37.6870 180 -37.3813 181 -37.2114 182 -37.8887 183 -38.1250 184 -38.1949 185 -37.7501 186 -38.3371 187 -38.3656 188 -37.7172 189 -37.7536 190 -37.6109 191 -37.8229 192 -36.8989 193 -37.0583 194 -37.3436 195 -37.5888 196 -39.8483 197 -36.8180 E-fermi : -0.4027 XC(G=0): -7.3470 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9932 2.00000 2 -22.6757 2.00000 3 -22.6660 2.00000 4 -22.6280 2.00000 5 -22.6132 2.00000 6 -22.5806 2.00000 7 -22.5685 2.00000 8 -22.5371 2.00000 9 -22.4713 2.00000 10 -22.4467 2.00000 11 -22.4055 2.00000 12 -22.3990 2.00000 13 -22.3503 2.00000 14 -22.2971 2.00000 15 -22.2267 2.00000 16 -22.1044 2.00000 17 -22.0917 2.00000 18 -21.9809 2.00000 19 -21.9356 2.00000 20 -21.9009 2.00000 21 -21.8821 2.00000 22 -21.8647 2.00000 23 -21.8023 2.00000 24 -21.7441 2.00000 25 -21.5061 2.00000 26 -20.2792 2.00000 27 -19.9560 2.00000 28 -19.8914 2.00000 29 -19.8770 2.00000 30 -19.7767 2.00000 31 -19.7398 2.00000 32 -19.7367 2.00000 33 -19.6929 2.00000 34 -19.6495 2.00000 35 -19.3836 2.00000 36 -18.1676 2.00000 37 -18.1091 2.00000 38 -17.9802 2.00000 39 -17.9331 2.00000 40 -17.7572 2.00000 41 -17.2857 2.00000 42 -17.1333 2.00000 43 -17.1178 2.00000 44 -16.9793 2.00000 45 -16.9082 2.00000 46 -16.8497 2.00000 47 -16.7669 2.00000 48 -16.6903 2.00000 49 -16.5936 2.00000 50 -16.4089 2.00000 51 -16.0253 2.00000 52 -15.9583 2.00000 53 -15.8623 2.00000 54 -15.7570 2.00000 55 -15.6265 2.00000 56 -15.3688 2.00000 57 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2.00000 156 -7.6739 2.00000 157 -7.6281 2.00000 158 -7.5766 2.00000 159 -7.5304 2.00000 160 -7.4260 2.00000 161 -7.3933 2.00000 162 -7.3452 2.00000 163 -7.2984 2.00000 164 -7.2157 2.00000 165 -7.1951 2.00000 166 -7.1583 2.00000 167 -7.1435 2.00000 168 -7.1229 2.00000 169 -7.1176 2.00000 170 -7.1006 2.00000 171 -7.0571 2.00000 172 -7.0331 2.00000 173 -7.0219 2.00000 174 -7.0059 2.00000 175 -6.9647 2.00000 176 -6.9368 2.00000 177 -6.9147 2.00000 178 -6.8910 2.00000 179 -6.8563 2.00000 180 -6.8231 2.00000 181 -6.8160 2.00000 182 -6.7983 2.00000 183 -6.7500 2.00000 184 -6.7419 2.00000 185 -6.6906 2.00000 186 -6.6866 2.00000 187 -6.6631 2.00000 188 -6.6372 2.00000 189 -6.5905 2.00000 190 -6.5703 2.00000 191 -6.5239 2.00000 192 -6.4797 2.00000 193 -6.4599 2.00000 194 -6.4399 2.00000 195 -6.3996 2.00000 196 -6.3838 2.00000 197 -6.3791 2.00000 198 -6.3576 2.00000 199 -6.3370 2.00000 200 -6.2965 2.00000 201 -6.2708 2.00000 202 -6.2254 2.00000 203 -6.1962 2.00000 204 -6.1805 2.00000 205 -6.1466 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3792.44859 179.79698 -2961.20798 -169.91902 2244.92085 1144.29865 Hartree 6037.99563 9718.41706 6528.62454 -299.44256 1144.61071 225.02916 E(xc) -2772.62393 -2774.21008 -2772.08777 1.01485 5.75993 4.92591 Local -10879.45127-18617.88991-12254.75130 496.48243 -3318.97780 -1288.82691 n-local -1259.79293 -1258.69533 -1257.93211 -8.25343 0.17604 -5.23695 augment 137.11783 139.37171 140.80642 -0.35970 2.29222 0.21778 Kinetic 11613.01519 11700.94108 11661.70084 -17.27201 -80.14094 -75.87458 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.3736832 -16.4541120 -19.0329862 2.2505723 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=-0.1094786E+01-0.264E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2336546E-03 (-0.1066869E-01) number of electron 692.0000101 magnetization augmentation part 29.5091324 magnetization free energy = -0.142864349871E+04 energy without entropy= -0.142869227893E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1737936E-03 (-0.2229979E-03) number of electron 692.0000101 magnetization augmentation part 29.5091012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9716 0.9716 free energy = -0.142864367251E+04 energy without entropy= -0.142869248692E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1344494E-04 (-0.6286955E-05) number of electron 692.0000101 magnetization augmentation part 29.5091568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4717 0.9620 1.9814 free energy = -0.142864365906E+04 energy without entropy= -0.142869251883E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 4) 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-75.91749 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2794814 -16.4322113 -18.9755126 2.2541924 -1.3351997 4.5277113 in kB -13.2259562 -10.7168277 -12.3755285 1.4701485 -0.8707961 2.9529015 external PRESSURE = -12.1061041 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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10.20533 10.67359 11.69925 0.007487 -0.001893 0.001588 9.22955 9.68432 11.63823 0.000472 -0.001338 0.003478 12.57866 12.02470 0.42208 0.001143 0.001471 -0.002392 0.44725 12.15285 0.79863 0.005709 -0.002752 0.000060 0.76585 12.55298 2.10188 0.005124 -0.000745 0.005548 13.20575 12.85885 2.99170 -0.000254 0.001322 -0.012358 11.87211 12.83836 2.55987 0.000060 -0.002011 0.003794 11.55268 12.40709 1.28855 0.007376 0.002564 -0.000799 12.55195 12.38135 5.28590 -0.003486 -0.003141 0.004864 12.60532 13.09864 6.56511 0.000153 -0.000865 -0.003538 0.18829 0.48086 6.49781 0.001946 -0.001058 -0.002639 0.67359 0.52810 5.07410 0.000449 -0.000048 0.004222 0.60640 1.17492 7.63025 -0.010765 -0.011345 0.001286 13.30730 0.97195 8.77922 -0.000509 0.007751 -0.005154 12.14474 0.20640 8.75749 0.001756 0.004945 0.003462 11.78142 12.95879 7.67029 -0.009564 -0.007387 -0.005596 11.45310 0.31044 10.05473 -0.003818 -0.002486 -0.000145 0.04067 1.49895 10.19204 -0.000944 -0.001653 -0.000565 11.91622 1.48344 12.20970 -0.005587 -0.000112 0.004625 10.56560 1.49722 12.60625 -0.001638 0.002787 -0.002413 10.19782 1.94648 0.40304 0.004467 0.001823 0.000780 11.16794 2.41341 1.29156 -0.001289 -0.004302 0.000731 12.51436 2.37457 0.92049 -0.002893 0.001446 0.000823 12.88968 1.90184 13.13640 -0.004367 -0.000449 -0.004703 9.77206 3.41191 3.05266 0.000885 0.002687 -0.003974 8.82279 4.06038 2.25518 -0.013244 0.005254 0.000664 7.75928 4.74398 2.85295 -0.005338 0.002272 -0.003332 7.63280 4.78468 4.24033 0.011724 -0.007704 -0.004693 8.57848 4.11919 5.03404 -0.003973 -0.000473 0.001463 9.63614 3.43321 4.44930 -0.003963 0.000520 0.001958 5.39885 5.41162 5.41116 0.000702 0.004250 -0.004402 5.12293 6.55465 6.35731 0.001882 0.002670 -0.005126 6.23248 7.40889 6.34605 -0.000716 -0.000658 -0.000636 7.17942 6.91538 5.32269 0.000279 0.006502 0.004896 6.37576 8.49437 7.20740 0.001005 0.000513 -0.004374 5.30436 8.70678 8.06318 0.001111 -0.008622 -0.006015 4.15122 7.92040 8.02654 -0.007920 0.001689 0.005322 4.02870 6.81155 7.18473 -0.004381 -0.003143 0.006172 3.14817 8.54946 8.93449 0.002315 -0.003191 -0.005373 5.10472 9.81250 9.03003 -0.006952 0.002921 0.007308 3.04356 10.84536 10.00149 0.000098 0.000659 -0.000285 1.67959 11.00317 9.73188 -0.012069 -0.000348 -0.000800 1.01375 12.17544 10.08204 -0.006236 0.002004 0.001434 1.71988 13.25522 10.62070 0.006863 -0.014369 0.000254 3.05004 13.05507 11.00577 0.007270 -0.005196 0.001468 3.70416 11.85544 10.72327 0.001944 -0.003776 -0.004540 1.50376 3.63860 10.02648 -0.003055 0.001063 -0.007575 0.09844 3.07440 10.19197 0.007311 -0.009822 -0.001224 12.56929 3.60899 9.21103 0.002630 0.005126 -0.003848 12.96289 4.32788 8.13352 -0.002339 0.001951 -0.007253 0.90037 4.54632 7.84651 -0.004287 -0.003083 -0.000768 1.86171 4.18880 8.72787 -0.001151 -0.005413 0.001782 11.07999 5.90494 7.93545 0.006471 -0.012726 0.006401 10.87239 7.03389 7.02348 -0.001254 0.011540 -0.008038 11.51339 6.74982 5.80871 -0.001131 -0.000829 -0.000077 12.29567 5.50101 5.98942 -0.001691 -0.008680 0.002501 11.38789 7.57788 4.69593 0.005287 -0.001380 -0.009940 10.63152 8.72534 4.91361 0.004334 -0.011716 0.002038 10.10994 9.05547 6.16649 0.003653 -0.010821 0.000676 10.19000 8.21710 7.26679 -0.009765 0.010143 0.004006 9.33166 10.30351 6.04343 0.004978 -0.004960 0.007062 10.09936 9.71080 3.93630 -0.004448 0.002747 0.002243 8.61877 11.74176 4.16144 -0.001487 0.010478 0.008638 7.82532 11.63479 3.01517 0.002238 0.005065 0.001222 7.04152 12.71178 2.59921 -0.000483 -0.007221 -0.003856 7.05424 0.36223 3.34323 -0.009157 0.010821 -0.003461 7.89120 0.48239 4.45823 0.014620 -0.010080 0.011132 8.67360 12.95361 4.86298 0.005698 -0.006321 0.006466 5.60403 1.72648 1.95093 0.002480 0.003327 -0.006014 4.42256 2.46399 2.07019 0.013731 -0.006906 -0.012627 3.76884 2.87781 0.91243 -0.005139 0.001428 0.005763 4.27435 2.55089 13.12123 -0.001409 0.000169 0.000659 5.45153 1.80880 13.02688 -0.000101 -0.004840 -0.002100 6.13632 1.40257 0.70077 -0.020644 0.009493 0.017859 12.07791 6.89697 10.96383 0.001042 0.014509 -0.006376 3.39196 8.55097 1.85493 -0.007747 -0.004629 -0.004430 6.18938 2.16295 8.85355 -0.005305 -0.009536 -0.008174 8.41775 7.47989 12.33502 0.005968 0.000644 0.005163 13.38533 13.07571 4.38979 0.001061 0.000701 -0.006515 12.27499 1.06411 10.89359 -0.010443 0.000678 0.003505 6.71109 5.66336 4.90310 0.006484 -0.005595 -0.010357 3.74783 9.72035 9.46682 -0.012141 -0.005774 -0.000258 12.04342 5.06736 7.33636 0.001113 -0.002097 -0.000129 9.30721 10.61934 4.68156 0.003032 -0.003115 -0.025021 3.80074 11.17964 6.72189 0.003594 0.010461 0.018648 12.20458 4.88395 12.12636 -0.000288 -0.006653 0.001660 12.53428 9.00151 10.08335 0.000227 -0.011681 0.005332 3.08966 6.30756 2.48136 0.002416 -0.003243 0.000581 3.31880 10.54097 0.60743 -0.001270 -0.004561 -0.004286 12.25604 11.52463 12.63829 0.004216 0.003787 -0.010042 7.75747 1.06430 10.21681 -0.005495 0.007716 0.004531 4.81430 3.83957 7.97357 -0.000461 0.001475 -0.008319 9.76733 5.78573 13.27349 0.008051 -0.001214 0.007746 6.51671 8.45709 11.34352 -0.001759 -0.000395 -0.002679 10.91812 2.79478 2.60239 0.002591 -0.002176 0.000059 11.94174 11.34805 5.04604 0.000472 -0.000361 0.000634 1.50702 1.25962 4.57171 -0.002371 -0.002455 -0.000636 10.34962 13.37456 10.31144 -0.000994 0.004214 -0.000509 2.28106 3.69331 10.98592 0.005596 -0.003866 0.002428 1.22444 1.00781 10.82740 -0.004806 0.016783 0.007151 4.69871 4.46408 5.12100 -0.001246 0.003007 0.001407 8.17886 7.47128 4.88802 -0.001725 -0.005526 -0.002739 2.01002 8.14906 9.14974 -0.003535 -0.002919 0.001944 5.91526 10.65666 9.36400 0.002586 -0.001976 -0.002636 6.23874 1.44253 3.14737 0.001668 0.005696 0.003483 10.52992 5.69691 9.01560 -0.005381 -0.003120 0.012550 13.03814 4.93527 5.20644 0.000894 -0.001728 -0.003391 8.77528 10.92011 6.94878 -0.004297 0.003795 0.008613 10.24340 9.73201 2.72874 -0.004216 0.003931 0.006419 1.35509 9.94266 11.91723 -0.001059 0.005066 -0.006093 1.05546 5.30702 0.49626 0.000035 -0.001753 0.007070 5.22999 10.41896 2.41389 0.000779 -0.000803 0.002788 5.40088 11.69185 4.54122 0.003907 0.002055 0.002712 2.22126 9.30539 6.20700 -0.000941 0.000956 -0.001256 2.06406 8.02113 4.08262 -0.004606 -0.000422 -0.001931 6.51388 11.64964 6.72037 -0.005144 0.004309 0.003287 7.52849 0.10223 7.74006 0.002861 0.001066 -0.001143 3.61255 1.73713 8.50722 0.005898 0.006587 -0.001539 2.59110 13.23241 7.48982 0.003910 0.001850 0.003567 5.39793 6.22270 9.65882 -0.000071 -0.006573 -0.004527 8.93328 3.32648 11.87806 -0.003552 0.007805 0.006964 10.28308 7.74418 0.77167 -0.001221 -0.001355 0.002290 12.02081 9.48649 0.85571 -0.003624 0.004093 -0.003017 10.16672 11.52053 11.01685 0.005893 -0.002896 -0.003317 8.43421 9.76669 10.89856 0.008351 0.002713 -0.009494 1.24385 11.88703 0.10368 0.001393 0.003438 0.004100 1.80790 12.58189 2.42195 -0.000218 0.002316 0.001914 11.07497 13.13477 3.24111 -0.001033 0.001979 0.000370 10.51318 12.33937 0.97055 0.005344 0.002833 -0.002970 1.47016 1.83698 7.59864 0.010037 0.004072 -0.000834 10.92089 12.28791 7.70352 0.000849 0.004798 -0.001607 9.79924 1.12327 11.92971 -0.001337 0.002221 -0.004135 9.14881 1.91010 0.69564 -0.001783 -0.000037 0.000305 13.27200 2.69270 1.63864 -0.001351 -0.001921 -0.003133 0.47787 1.86049 12.88475 -0.001459 -0.000030 -0.001775 8.94864 4.09856 1.17608 -0.001660 -0.000304 0.009757 7.04121 5.28066 2.23091 0.000923 0.000768 0.000716 8.49232 4.16341 6.12235 -0.000779 0.002120 -0.005505 10.38703 2.92682 5.05816 -0.006179 0.004496 -0.002336 7.24834 9.14737 7.21511 0.000513 -0.006584 -0.004804 3.13488 6.19168 7.16990 -0.006633 0.003719 0.000312 1.10140 10.20333 9.27649 -0.002471 -0.008848 -0.001466 13.41488 12.20161 9.92106 0.012338 -0.004335 0.002150 3.58321 0.31909 11.51759 -0.008093 -0.007216 -0.001775 4.74460 11.73520 11.01286 -0.004832 0.001013 0.001240 13.24729 3.37848 11.20362 0.002128 0.003573 0.004372 11.51302 3.44538 9.42069 -0.000397 0.002361 0.004194 1.16863 5.03007 6.90700 0.000734 -0.003705 -0.003974 2.91421 4.39800 8.54115 0.006366 -0.003402 -0.005094 11.81988 7.32814 3.72593 -0.008697 0.004968 0.006084 9.74039 8.46212 8.22980 0.005041 -0.007624 -0.007597 7.79591 10.69568 2.46387 0.000223 -0.011017 -0.004797 6.38667 12.59916 1.73600 0.009719 0.005158 0.009958 7.88369 1.41983 5.01052 0.000986 0.006552 -0.000461 9.30181 13.04377 5.74736 -0.007521 0.000242 -0.009826 4.04985 2.71691 3.06342 -0.001282 0.008659 0.012877 2.85517 3.46774 1.00098 -0.001193 0.005428 0.003713 5.85536 1.52619 12.05464 -0.002631 -0.000877 -0.009157 7.06762 0.84563 0.61277 0.013798 -0.008129 -0.006684 11.29477 6.64089 10.35399 -0.002245 -0.007390 -0.003187 3.74711 2.87747 12.22684 -0.006867 -0.003902 0.004273 ----------------------------------------------------------------------------------- total drift: -0.022600 -0.050806 0.048609 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6436585160 eV energy without entropy= -1428.6925164334 energy(sigma->0) = -1428.65994449 d Force = 0.3839658E-03[ 0.227E-03, 0.541E-03] d Energy = 0.4015409E-03-0.176E-04 d Force =-0.1285641E+01[-0.129E+01,-0.129E+01] d Ewald =-0.1285640E+01-0.609E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000402 1 .order -0.000384 -0.000541 -0.000227 (g-gl).g = 0.179E-02 g.g = 0.171E-02 gl.gl = 0.193E-02 g(Force) = 0.171E-02 g(Stress)= 0.000E+00 ortho = 0.173E-03 gamma = 0.92843 trial = 0.28881 opt step = 0.49815 (harmonic = 0.49815) maximal distance =0.00153663 next E = -1428.643723 (d E = -0.00047) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2032841E-04 (-0.5663622E-02) number of electron 692.0000101 magnetization augmentation part 29.5096262 magnetization free energy = -0.142864367939E+04 energy without entropy= -0.142869259623E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.9845705E-04 (-0.1228245E-03) number of electron 692.0000101 magnetization augmentation part 29.5095976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9214 0.9214 free energy = -0.142864377785E+04 energy without entropy= -0.142869268582E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 3) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.7340706E-05 (-0.3124097E-05) number of electron 692.0000101 magnetization augmentation part 29.5095976 magnetization free energy = -0.142864377051E+04 energy without entropy= -0.142869272923E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1549 2 -55.2454 3 -55.2633 4 -57.1721 5 -55.1100 6 -55.3136 7 -55.3296 8 -55.2137 9 -57.2512 10 -57.2728 11 -55.3595 12 -54.4461 13 -54.3255 14 -55.8768 15 -54.3774 16 -54.4959 17 -55.6862 18 -54.2642 19 -54.3658 20 -55.4108 21 -54.4196 22 -54.2582 23 -57.4349 24 -55.5416 25 -55.5362 26 -57.4706 27 -55.4386 28 -55.5446 29 -55.5138 30 -55.3620 31 -57.4107 32 -57.4550 33 -55.3296 34 -54.1363 35 -54.0859 36 -55.4470 37 -53.8956 38 -54.1551 39 -55.5884 40 -54.1538 41 -54.3227 42 -55.2710 43 -54.2839 44 -54.1440 45 -57.3201 46 -55.3486 47 -55.4289 48 -57.3140 49 -55.2970 50 -55.4979 51 -55.2720 52 -55.2187 53 -56.9575 54 -57.5088 55 -55.3864 56 -54.2170 57 -54.3056 58 -55.7157 59 -54.1902 60 -54.2881 61 -55.9929 62 -54.4012 63 -54.5736 64 -55.4178 65 -54.6768 66 -54.5193 67 -57.2333 68 -55.4045 69 -55.4007 70 -57.2894 71 -55.2409 72 -55.3435 73 -55.3951 74 -55.3253 75 -57.3341 76 -57.1780 77 -55.3224 78 -54.1867 79 -54.2388 80 -55.7630 81 -54.1491 82 -54.1996 83 -56.4654 84 -55.0536 85 -55.0468 86 -56.0606 87 -55.1944 88 -54.6337 89 -57.8834 90 -55.6130 91 -55.6169 92 -57.7287 93 -55.4250 94 -55.4531 95 -55.4353 96 -55.4145 97 -57.3605 98 -57.3055 99 -55.4576 100 -54.5559 101 -54.4437 102 -55.8789 103 -54.3283 104 -54.5347 105 -55.4734 106 -53.8018 107 -53.8641 108 -53.6624 109 -53.9896 110 -54.0587 111 -70.2779 112 -70.6283 113 -70.9144 114 -70.8820 115 -70.7010 116 -70.5776 117 -70.6085 118 -70.7012 119 -71.1976 120 -70.8067 121 -77.2680 122 -75.8454 123 -75.8155 124 -75.9524 125 -76.0093 126 -76.8763 127 -76.1083 128 -76.1928 129 -76.1501 130 -76.1594 131 -77.3088 132 -76.0978 133 -75.9493 134 -75.5390 135 -75.7643 136 -77.1933 137 -75.8633 138 -76.0213 139 -76.0195 140 -75.8849 141 -77.1440 142 -76.7038 143 -76.4523 144 -76.0753 145 -75.9960 146 -37.9679 147 -38.1230 148 -37.6309 149 -37.6415 150 -37.7636 151 -37.7746 152 -37.4770 153 -37.5194 154 -37.7539 155 -37.6594 156 -38.4106 157 -38.2216 158 -37.2936 159 -37.4199 160 -36.9720 161 -37.2935 162 -37.3430 163 -37.4336 164 -37.5858 165 -37.4527 166 -38.3020 167 -38.1359 168 -37.2497 169 -37.7269 170 -37.4154 171 -37.4444 172 -37.6331 173 -37.7303 174 -38.0341 175 -37.8665 176 -38.1768 177 -38.2728 178 -37.2819 179 -37.6910 180 -37.3802 181 -37.2099 182 -37.8923 183 -38.1219 184 -38.1965 185 -37.7512 186 -38.3333 187 -38.3666 188 -37.7169 189 -37.7555 190 -37.6132 191 -37.8221 192 -36.9035 193 -37.0564 194 -37.3430 195 -37.5918 196 -39.8541 197 -36.8184 E-fermi : -0.4031 XC(G=0): -7.3469 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9951 2.00000 2 -22.6708 2.00000 3 -22.6674 2.00000 4 -22.6298 2.00000 5 -22.6194 2.00000 6 -22.5799 2.00000 7 -22.5665 2.00000 8 -22.5411 2.00000 9 -22.4710 2.00000 10 -22.4486 2.00000 11 -22.4049 2.00000 12 -22.3997 2.00000 13 -22.3546 2.00000 14 -22.3012 2.00000 15 -22.2250 2.00000 16 -22.1072 2.00000 17 -22.0897 2.00000 18 -21.9861 2.00000 19 -21.9355 2.00000 20 -21.9008 2.00000 21 -21.8856 2.00000 22 -21.8670 2.00000 23 -21.7994 2.00000 24 -21.7376 2.00000 25 -21.4985 2.00000 26 -20.2783 2.00000 27 -19.9564 2.00000 28 -19.8926 2.00000 29 -19.8798 2.00000 30 -19.7778 2.00000 31 -19.7377 2.00000 32 -19.7373 2.00000 33 -19.6952 2.00000 34 -19.6504 2.00000 35 -19.3877 2.00000 36 -18.1666 2.00000 37 -18.1084 2.00000 38 -17.9804 2.00000 39 -17.9315 2.00000 40 -17.7578 2.00000 41 -17.2866 2.00000 42 -17.1345 2.00000 43 -17.1191 2.00000 44 -16.9804 2.00000 45 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7.32801 3.72587 -0.010842 0.006511 0.010928 9.74045 8.46203 8.22990 0.004964 -0.007857 -0.006711 7.79603 10.69564 2.46417 -0.000496 -0.011166 -0.005764 6.38698 12.59934 1.73617 0.008755 0.005209 0.009325 7.88422 1.41977 5.01072 0.000072 0.007257 -0.000650 9.30202 13.04340 5.74757 -0.009099 0.001071 -0.011897 4.05041 2.71730 3.06358 -0.003354 0.010186 0.019225 2.85533 3.46796 1.00140 -0.000005 0.004224 0.003956 5.85486 1.52596 12.05469 -0.002639 -0.001454 -0.009878 7.06743 0.84558 0.61257 0.018225 -0.010952 -0.007050 11.29518 6.64046 10.35420 -0.005978 -0.008452 -0.005642 3.74661 2.87714 12.22711 -0.007312 -0.003673 0.004308 ----------------------------------------------------------------------------------- total drift: -0.018899 -0.038107 0.035012 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6437705077 eV energy without entropy= -1428.6927292345 energy(sigma->0) = -1428.66009008 d Force = 0.1043428E-03[ 0.440E-04, 0.165E-03] d Energy = 0.1119917E-03-0.765E-05 d Force =-0.9317583E+00[-0.932E+00,-0.932E+00] d Ewald =-0.9317583E+00-0.316E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2430406E-03 (-0.1143591E-01) number of electron 692.0000100 magnetization augmentation part 29.5099741 magnetization free energy = -0.142864402089E+04 energy without entropy= -0.142869291947E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1806914E-03 (-0.2353570E-03) number of electron 692.0000100 magnetization augmentation part 29.5098821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0195 1.0195 free energy = -0.142864420158E+04 energy without entropy= -0.142869314865E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1226594E-04 (-0.6779938E-05) number of electron 692.0000100 magnetization augmentation part 29.5099157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5057 0.9996 2.0118 free energy = -0.142864418931E+04 energy without entropy= -0.142869311822E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 4) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.4974645E-06 (-0.2822830E-05) number of electron 692.0000100 magnetization augmentation part 29.5099157 magnetization free energy = -0.142864418981E+04 energy without entropy= -0.142869311553E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1547 2 -55.2452 3 -55.2630 4 -57.1724 5 -55.1100 6 -55.3134 7 -55.3295 8 -55.2134 9 -57.2513 10 -57.2730 11 -55.3604 12 -54.4468 13 -54.3262 14 -55.8767 15 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-.419E-04 -.840E-04 ----------------------------------------------------------------------------------------------- 0.103E+02 0.404E+01 0.598E+02 -.526E-12 -.120E-11 -.123E-11 -.103E+02 -.407E+01 -.597E+02 -.280E-01 -.178E-01 -.189E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.62174 6.00842 11.88217 0.007155 -0.001817 0.013018 0.31058 6.71614 12.48313 0.001332 -0.006952 0.006533 0.39386 7.98870 11.89965 0.003224 -0.003718 0.001998 12.78422 8.09629 10.86814 0.006733 0.011457 -0.001489 1.31405 8.93716 12.33174 -0.006341 0.001369 -0.006997 2.12369 8.53021 13.38554 0.000249 -0.000054 0.000192 2.04978 7.25074 0.48427 0.006312 -0.001740 0.008196 1.14857 6.29146 0.03835 -0.001595 0.004211 -0.001902 2.89367 7.23138 1.70664 -0.000799 0.000895 0.003479 3.01300 9.36835 0.75417 0.003336 -0.006081 0.006639 3.65581 9.13661 3.12455 0.004725 0.005671 -0.009679 4.59539 10.15707 3.25811 -0.000960 0.002870 -0.001530 4.68726 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-0.019079 -0.041265 0.047118 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6441898119 eV energy without entropy= -1428.6931155333 energy(sigma->0) = -1428.66049839 d Force = 0.3952281E-03[ 0.253E-03, 0.537E-03] d Energy = 0.4193042E-03-0.241E-04 d Force =-0.9543570E+00[-0.954E+00,-0.955E+00] d Ewald =-0.9543563E+00-0.651E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000419 1 .order -0.000395 -0.000537 -0.000253 (g-gl).g = 0.175E-02 g.g = 0.178E-02 gl.gl = 0.171E-02 g(Force) = 0.178E-02 g(Stress)= 0.000E+00 ortho = 0.210E-03 gamma = 1.02379 trial = 0.26975 opt step = 0.51004 (harmonic = 0.51004) maximal distance =0.00176769 next E = -1428.644278 (d E = -0.00051) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2321542E-04 (-0.9170444E-02) number of electron 692.0000100 magnetization augmentation part 29.5102047 magnetization free energy = -0.142864421253E+04 energy without entropy= -0.142869308954E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1546971E-03 (-0.1943637E-03) number of electron 692.0000100 magnetization augmentation part 29.5101155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9769 0.9769 free energy = -0.142864436723E+04 energy without entropy= -0.142869324903E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 3) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1008947E-04 (-0.5018039E-05) number of electron 692.0000100 magnetization augmentation part 29.5101534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4953 0.9884 2.0022 free energy = -0.142864435714E+04 energy without entropy= -0.142869323018E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 4) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1920853E-08 (-0.2355888E-05) number of electron 692.0000100 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0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3793.14603 180.14217 -2956.83435 -168.47458 2244.60176 1145.70881 Hartree 6038.14563 9719.63455 6531.12999 -298.94151 1144.72989 225.61376 E(xc) -2772.67774 -2774.26168 -2772.12405 1.01848 5.75768 4.92994 Local -10878.86270-18619.55316-12261.42683 494.69710 -3318.88348 -1290.68387 n-local -1259.86427 -1258.77226 -1258.02820 -8.26128 0.18006 -5.23995 augment 137.11106 139.37561 140.80917 -0.36329 2.29826 0.20868 Kinetic 11613.41409 11701.32424 11661.76330 -17.39776 -80.05357 -75.99008 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0655911 -16.2961506 -18.8965881 2.2771555 -1.3693994 4.5472861 in kB -13.0864603 -10.6280910 -12.3240551 1.4851247 -0.8931006 2.9656679 external PRESSURE = -12.0128688 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.508E+02 -.118E+02 -.777E+02 0.544E+02 0.130E+02 0.800E+02 -.352E+01 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0.000181 1.67796 11.00296 9.73168 0.014607 -0.011417 -0.002209 1.01285 12.17537 10.08187 0.013808 -0.014703 -0.000122 1.71974 13.25413 10.62045 -0.014326 0.019044 0.003669 3.04961 13.05430 11.00556 -0.000382 -0.006922 -0.003545 3.70340 11.85487 10.72261 0.005050 -0.009901 -0.003602 1.50463 3.63755 10.02509 0.012459 -0.004088 0.016459 0.09903 3.07371 10.19205 0.006638 0.014017 -0.013959 12.56971 3.60929 9.21111 -0.005711 -0.003188 0.005488 12.96318 4.32762 8.13305 -0.010880 -0.008678 0.006410 0.90026 4.54550 7.84560 0.004492 -0.002538 -0.001565 1.86203 4.18780 8.72641 0.002250 -0.006902 0.002326 11.08002 5.90411 7.93586 -0.000398 -0.000283 0.002602 10.87232 7.03360 7.02357 0.003375 -0.005499 0.000761 11.51328 6.74905 5.80869 -0.008251 0.011991 -0.001051 12.29512 5.49990 5.98931 0.001912 -0.001606 -0.003169 11.38795 7.57765 4.69588 -0.000387 -0.009152 0.004978 10.63140 8.72498 4.91380 0.007215 -0.019308 0.009470 10.10990 9.05487 6.16684 -0.000532 -0.000276 -0.001657 10.18996 8.21690 7.26729 0.002880 -0.004450 -0.013168 9.33161 10.30307 6.04393 0.002725 -0.005235 0.007887 10.09897 9.71023 3.93691 -0.004454 0.008647 -0.002156 8.61895 11.74136 4.16227 -0.001386 0.005398 -0.004704 7.82579 11.63485 3.01587 -0.000458 -0.011045 -0.003725 7.04220 12.71177 2.59996 0.007900 0.007068 0.006849 7.05545 0.36257 3.34374 -0.005006 0.003812 0.001116 7.89245 0.48206 4.45915 0.003778 0.002291 -0.000548 8.67439 12.95295 4.86353 0.001535 -0.000599 0.010128 5.60480 1.72652 1.95101 0.001986 0.007032 0.016875 4.42400 2.46450 2.07082 -0.009781 0.004994 0.007291 3.76892 2.87787 0.91371 0.000017 0.001467 -0.003868 4.27324 2.55035 13.12200 0.000942 -0.005203 0.006991 5.45034 1.80798 13.02718 -0.007795 0.002152 -0.001944 6.13559 1.40250 0.70112 0.016242 -0.015487 -0.015376 12.07866 6.89600 10.96449 0.003650 -0.002135 0.001179 3.39197 8.55162 1.85504 -0.000369 0.004878 0.016154 6.18976 2.16255 8.85355 0.006152 0.023646 0.011584 8.41851 7.48095 12.33500 0.001852 -0.001050 0.006651 13.38518 13.07534 4.38939 -0.004485 -0.002433 0.007522 12.27414 1.06462 10.89329 -0.016434 -0.004926 -0.004847 6.71074 5.66281 4.90216 -0.003651 0.020587 0.009327 3.74667 9.72010 9.46631 -0.006738 0.007139 0.002808 12.04336 5.06655 7.33616 -0.008259 0.002143 0.006836 9.30687 10.61861 4.68176 0.001449 -0.001664 0.001609 3.80138 11.18046 6.72293 -0.002975 -0.010452 0.003597 12.20544 4.88284 12.12722 0.001716 0.000052 0.001484 12.53516 9.00003 10.08362 -0.005951 0.006455 -0.014214 3.08938 6.30882 2.48319 0.002062 -0.001100 -0.000913 3.31883 10.54116 0.60713 0.000203 0.004279 -0.007529 12.25700 11.52519 12.63798 -0.005095 -0.004349 -0.023961 7.75645 1.06463 10.21902 -0.005019 -0.000171 0.002407 4.81619 3.83982 7.97284 0.001922 -0.000711 -0.006575 9.76754 5.78649 13.27377 0.005360 0.005817 0.007028 6.51778 8.45794 11.34205 -0.001219 0.007209 0.001779 10.91724 2.79504 2.60161 0.004423 0.000255 0.009954 11.94144 11.34780 5.04615 -0.001068 -0.005985 0.000169 1.50694 1.25885 4.57164 0.002997 0.003541 -0.003052 10.34879 13.37549 10.31003 -0.009058 -0.001583 0.005497 2.28317 3.69133 10.98406 -0.010469 -0.002747 -0.018368 1.22366 1.00704 10.82770 -0.001882 0.008702 0.002600 4.69807 4.46446 5.12055 -0.006959 -0.004710 -0.003543 8.17822 7.47115 4.88894 0.004109 -0.006482 -0.006228 2.00940 8.14877 9.14968 -0.003858 -0.002110 0.000694 5.91444 10.65647 9.36320 -0.003663 -0.002127 -0.000682 6.24062 1.44321 3.14717 0.003035 0.005363 0.007043 10.53008 5.69630 9.01632 0.004233 -0.002270 -0.004196 13.03755 4.93417 5.20620 -0.001715 -0.001747 -0.001951 8.77548 10.91976 6.94955 0.001383 -0.001500 -0.002397 10.24290 9.73204 2.72945 0.000122 -0.000400 -0.008585 1.35572 9.94214 11.91718 -0.002609 -0.010931 -0.000303 1.05555 5.30710 0.49848 -0.000035 0.000619 0.005268 5.23026 10.41940 2.41441 0.001079 0.001002 0.006510 5.40109 11.69211 4.54228 -0.002696 -0.004160 0.003601 2.22051 9.30657 6.20669 0.004001 0.005634 -0.003332 2.06310 8.02256 4.08205 -0.002687 0.003877 0.003852 6.51408 11.65018 6.72150 0.006739 -0.007329 -0.002729 7.52919 0.10312 7.74053 0.006782 -0.000001 0.001453 3.61396 1.73866 8.50699 0.000481 -0.000833 -0.003105 2.59246 13.23305 7.49043 -0.000681 -0.001935 0.000789 5.39894 6.22342 9.65764 -0.000094 -0.005063 -0.004955 8.93259 3.32670 11.88009 0.002010 0.002569 0.010377 10.28263 7.74581 0.77218 0.001357 0.001371 0.003179 12.02006 9.48832 0.85589 0.003877 0.005351 0.000961 10.16885 11.51967 11.01503 0.004156 0.003544 -0.012254 8.43662 9.76583 10.89640 0.004543 0.002362 -0.009476 1.24471 11.88708 0.10420 0.004397 0.001264 -0.000397 1.80797 12.58154 2.42287 0.002558 0.001235 0.002134 11.07500 13.13494 3.24046 -0.000766 0.000341 -0.000326 10.51404 12.33994 0.96946 0.004830 0.003182 -0.003051 1.47058 1.83654 7.59844 -0.010078 -0.012680 0.000107 10.91987 12.28847 7.70309 -0.007176 -0.003332 -0.000426 9.79807 1.12398 11.92904 -0.003807 0.003443 -0.002649 9.14833 1.91055 0.69534 -0.004744 0.000867 0.002261 13.27118 2.69215 1.63814 0.000361 -0.000753 -0.003334 0.47688 1.86007 12.88405 -0.007950 0.000642 -0.001353 8.94782 4.09854 1.17617 -0.004348 0.002172 0.001289 7.04060 5.28083 2.23064 -0.005883 0.004395 -0.001106 8.49187 4.16375 6.12178 -0.001530 0.000882 -0.003015 10.38631 2.92706 5.05733 -0.004372 0.003523 -0.001298 7.24753 9.14744 7.21503 0.002481 -0.005340 -0.004800 3.13355 6.19152 7.16933 -0.004943 0.005073 0.001580 1.10059 10.20244 9.27650 -0.007813 -0.006122 -0.001454 13.41481 12.20126 9.92113 -0.018057 0.001958 -0.000749 3.58197 0.31844 11.51718 0.001072 0.000066 0.004717 4.74369 11.73404 11.01225 -0.002149 0.001212 0.001063 13.24883 3.37866 11.20378 0.001911 0.001534 0.002872 11.51313 3.44595 9.42154 0.012658 0.004997 -0.000221 1.16812 5.02883 6.90599 0.003282 -0.000547 -0.009605 2.91473 4.39640 8.53906 0.000459 -0.004003 -0.004113 11.81955 7.32786 3.72598 -0.005467 0.003975 -0.000571 9.74072 8.46162 8.22998 -0.001859 -0.003148 0.006500 7.79634 10.69525 2.46479 -0.000769 -0.001164 -0.001489 6.38796 12.59992 1.73682 -0.000311 0.001211 -0.002715 7.88554 1.41979 5.01122 0.001185 0.001575 -0.001440 9.30231 13.04249 5.74781 -0.001349 0.002696 -0.001449 4.05172 2.71854 3.06444 0.006331 0.003536 0.000435 2.85573 3.46861 1.00253 -0.000123 0.002818 0.006397 5.85355 1.52534 12.05459 -0.002566 -0.002084 -0.004376 7.06741 0.84519 0.61188 -0.006016 0.003662 -0.001477 11.29606 6.63918 10.35459 -0.008164 -0.007907 -0.007693 3.74517 2.87623 12.22789 -0.006535 -0.002819 0.004290 ----------------------------------------------------------------------------------- total drift: -0.014925 -0.042397 0.040007 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6443571394 eV energy without entropy= -1428.6931945096 energy(sigma->0) = -1428.66063626 d Force = 0.1325916E-03[ 0.397E-04, 0.226E-03] d Energy = 0.1673275E-03-0.347E-04 d Force =-0.8496479E+00[-0.849E+00,-0.850E+00] d Ewald =-0.8496483E+00 0.408E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2125478E-03 (-0.9900862E-02) number of electron 692.0000099 magnetization augmentation part 29.5099979 magnetization free energy = -0.142864456969E+04 energy without entropy= -0.142869338843E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1667993E-03 (-0.2121850E-03) number of electron 692.0000099 magnetization augmentation part 29.5100586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9756 0.9756 free energy = -0.142864473648E+04 energy without entropy= -0.142869357102E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 3) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1175689E-04 (-0.5755862E-05) number of electron 692.0000099 magnetization augmentation part 29.5100400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4973 0.9769 2.0177 free energy = -0.142864472473E+04 energy without entropy= -0.142869354219E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3596651E-06 (-0.2681202E-05) number of electron 692.0000099 magnetization augmentation part 29.5100400 magnetization free energy = -0.142864472437E+04 energy without entropy= -0.142869352655E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1550 2 -55.2464 3 -55.2636 4 -57.1719 5 -55.1107 6 -55.3144 7 -55.3305 8 -55.2145 9 -57.2525 10 -57.2741 11 -55.3622 12 -54.4481 13 -54.3277 14 -55.8780 15 -54.3797 16 -54.4984 17 -55.6856 18 -54.2628 19 -54.3651 20 -55.4100 21 -54.4188 22 -54.2569 23 -57.4341 24 -55.5404 25 -55.5347 26 -57.4704 27 -55.4379 28 -55.5437 29 -55.5126 30 -55.3611 31 -57.4110 32 -57.4556 33 -55.3287 34 -54.1361 35 -54.0847 36 -55.4457 37 -53.8951 38 -54.1548 39 -55.5884 40 -54.1536 41 -54.3225 42 -55.2708 43 -54.2841 44 -54.1442 45 -57.3194 46 -55.3483 47 -55.4286 48 -57.3130 49 -55.2969 50 -55.4974 51 -55.2708 52 -55.2179 53 -56.9559 54 -57.5083 55 -55.3858 56 -54.2163 57 -54.3048 58 -55.7151 59 -54.1900 60 -54.2879 61 -55.9925 62 -54.4003 63 -54.5727 64 -55.4175 65 -54.6765 66 -54.5190 67 -57.2319 68 -55.4049 69 -55.4002 70 -57.2885 71 -55.2413 72 -55.3436 73 -55.3948 74 -55.3254 75 -57.3315 76 -57.1787 77 -55.3221 78 -54.1858 79 -54.2377 80 -55.7616 81 -54.1493 82 -54.1994 83 -56.4657 84 -55.0535 85 -55.0467 86 -56.0605 87 -55.1940 88 -54.6334 89 -57.8850 90 -55.6133 91 -55.6174 92 -57.7304 93 -55.4243 94 -55.4527 95 -55.4351 96 -55.4139 97 -57.3600 98 -57.3045 99 -55.4559 100 -54.5551 101 -54.4420 102 -55.8792 103 -54.3275 104 -54.5324 105 -55.4733 106 -53.8022 107 -53.8643 108 -53.6620 109 -53.9896 110 -54.0597 111 -70.2753 112 -70.6304 113 -70.9172 114 -70.8835 115 -70.6990 116 -70.5761 117 -70.6065 118 -70.7021 119 -71.2003 120 -70.8067 121 -77.2691 122 -75.8461 123 -75.8176 124 -75.9530 125 -76.0101 126 -76.8732 127 -76.1065 128 -76.1920 129 -76.1498 130 -76.1599 131 -77.3102 132 -76.0966 133 -75.9487 134 -75.5371 135 -75.7667 136 -77.1915 137 -75.8608 138 -76.0216 139 -76.0130 140 -75.8874 141 -77.1445 142 -76.7039 143 -76.4542 144 -76.0728 145 -75.9952 146 -37.9658 147 -38.1217 148 -37.6338 149 -37.6390 150 -37.7625 151 -37.7758 152 -37.4771 153 -37.5199 154 -37.7572 155 -37.6583 156 -38.4102 157 -38.2215 158 -37.2942 159 -37.4190 160 -36.9722 161 -37.2946 162 -37.3439 163 -37.4344 164 -37.5870 165 -37.4537 166 -38.2996 167 -38.1342 168 -37.2480 169 -37.7267 170 -37.4177 171 -37.4448 172 -37.6370 173 -37.7340 174 -38.0377 175 -37.8699 176 -38.1776 177 -38.2701 178 -37.2803 179 -37.6935 180 -37.3843 181 -37.2128 182 -37.8887 183 -38.1211 184 -38.1964 185 -37.7484 186 -38.3394 187 -38.3703 188 -37.7145 189 -37.7582 190 -37.6104 191 -37.8271 192 -36.8951 193 -37.0574 194 -37.3409 195 -37.5838 196 -39.8510 197 -36.8166 E-fermi : -0.4034 XC(G=0): -7.3467 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9939 2.00000 2 -22.6699 2.00000 3 -22.6653 2.00000 4 -22.6297 2.00000 5 -22.6199 2.00000 6 -22.5807 2.00000 7 -22.5675 2.00000 8 -22.5385 2.00000 9 -22.4716 2.00000 10 -22.4467 2.00000 11 -22.4058 2.00000 12 -22.3993 2.00000 13 -22.3512 2.00000 14 -22.2978 2.00000 15 -22.2264 2.00000 16 -22.1052 2.00000 17 -22.0905 2.00000 18 -21.9826 2.00000 19 -21.9350 2.00000 20 -21.9011 2.00000 21 -21.8825 2.00000 22 -21.8653 2.00000 23 -21.7993 2.00000 24 -21.7418 2.00000 25 -21.5044 2.00000 26 -20.2808 2.00000 27 -19.9590 2.00000 28 -19.8953 2.00000 29 -19.8784 2.00000 30 -19.7757 2.00000 31 -19.7392 2.00000 32 -19.7355 2.00000 33 -19.6938 2.00000 34 -19.6502 2.00000 35 -19.3859 2.00000 36 -18.1670 2.00000 37 -18.1064 2.00000 38 -17.9798 2.00000 39 -17.9313 2.00000 40 -17.7587 2.00000 41 -17.2860 2.00000 42 -17.1359 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13.27399 0.009724 0.004659 0.010071 6.51811 8.45832 11.34160 0.003647 0.003835 0.004201 10.91704 2.79512 2.60153 0.000341 0.001448 0.004868 11.94133 11.34762 5.04618 0.002944 0.001114 0.001053 1.50695 1.25864 4.57156 0.001211 0.001731 -0.001807 10.34839 13.37579 10.30965 -0.007168 -0.000626 0.005345 2.28369 3.69064 10.98315 0.013158 -0.001601 0.012508 1.22336 1.00699 10.82786 0.000598 0.001261 0.002639 4.69774 4.46450 5.12034 -0.002798 -0.000509 -0.003062 8.17807 7.47099 4.88913 0.005222 -0.002875 -0.004417 2.00906 8.14862 9.14970 0.003387 -0.000604 -0.001574 5.91412 10.65637 9.36292 0.001714 0.004500 0.002390 6.24129 1.44353 3.14724 0.000359 0.008068 0.007359 10.53017 5.69606 9.01655 0.005152 -0.001761 -0.005438 13.03733 4.93378 5.20609 -0.001284 -0.002993 -0.002121 8.77550 10.91968 6.94985 0.008419 -0.009532 -0.012686 10.24272 9.73205 2.72960 0.000768 -0.000921 -0.010772 1.35588 9.94181 11.91715 -0.003207 -0.006631 -0.002716 1.05558 5.30712 0.49930 -0.000246 0.003085 0.003571 5.23036 10.41956 2.41470 0.002519 0.002358 0.005513 5.40114 11.69215 4.54269 -0.000240 -0.001829 0.003104 2.22032 9.30704 6.20654 -0.000871 0.003750 0.001009 2.06274 8.02309 4.08193 0.000603 0.007033 0.004031 6.51424 11.65024 6.72183 0.005612 -0.003995 -0.001709 7.52953 0.10341 7.74070 0.002142 -0.001263 0.001199 3.61445 1.73915 8.50686 -0.002652 0.002173 -0.000858 2.59289 13.23323 7.49065 -0.004191 -0.001866 0.000185 5.39927 6.22356 9.65717 0.001612 -0.005706 -0.004408 8.93239 3.32683 11.88093 -0.001984 0.005707 0.007716 10.28251 7.74636 0.77240 0.001585 0.003277 0.001885 12.01988 9.48900 0.85596 0.003436 0.005276 0.000625 10.16961 11.51945 11.01424 0.004264 0.000123 -0.009966 8.43749 9.76560 10.89552 0.004929 0.002027 -0.008046 1.24505 11.88712 0.10438 0.004979 0.000708 -0.000727 1.80803 12.58146 2.42320 0.000880 0.000732 0.000543 11.07500 13.13501 3.24024 -0.001161 0.000282 0.000302 10.51441 12.34018 0.96905 0.000180 0.002984 -0.004366 1.47059 1.83621 7.59837 0.000663 -0.004791 -0.001208 10.91943 12.28861 7.70294 0.002996 0.004600 -0.000402 9.79762 1.12427 11.92877 -0.001660 0.004231 -0.001427 9.14808 1.91071 0.69528 -0.006687 0.000914 0.002303 13.27092 2.69195 1.63792 0.002539 0.000637 -0.000900 0.47643 1.85995 12.88379 -0.004928 0.000785 -0.001533 8.94748 4.09857 1.17626 -0.003361 0.002408 -0.007896 7.04032 5.28095 2.23055 -0.006861 0.005078 -0.001715 8.49169 4.16388 6.12153 -0.001462 0.000659 0.000410 10.38599 2.92721 5.05703 0.000610 0.000211 0.001506 7.24731 9.14736 7.21492 0.001196 -0.007016 -0.005561 3.13302 6.19156 7.16917 -0.000765 0.007308 0.001756 1.10020 10.20203 9.27648 -0.006133 -0.002946 0.000077 13.41453 12.20117 9.92114 -0.011829 0.001299 -0.000037 3.58156 0.31822 11.51711 0.003524 -0.000496 0.005287 4.74335 11.73369 11.01208 0.002237 -0.000281 0.001370 13.24936 3.37876 11.20390 0.003789 -0.000902 -0.004788 11.51338 3.44623 9.42182 0.006845 0.003704 0.001643 1.16802 5.02841 6.90550 0.003056 -0.001559 -0.007463 2.91493 4.39581 8.53830 -0.002256 -0.004500 -0.003533 11.81933 7.32785 3.72603 -0.002614 0.001774 -0.005414 9.74081 8.46138 8.23012 -0.001049 -0.002994 0.003810 7.79646 10.69506 2.46505 -0.000995 -0.000361 -0.001815 6.38839 12.60020 1.73707 -0.000673 0.000571 -0.003201 7.88615 1.41982 5.01142 0.001885 -0.000484 -0.001482 9.30242 13.04212 5.74790 0.005179 0.003248 0.007563 4.05241 2.71916 3.06484 0.007565 0.002451 -0.003284 2.85591 3.46895 1.00314 0.000342 0.001838 0.006054 5.85292 1.52503 12.05447 -0.004619 -0.001196 -0.000625 7.06730 0.84507 0.61154 -0.005001 0.002695 -0.001352 11.29633 6.63848 10.35464 -0.001795 -0.004742 -0.003443 3.74442 2.87577 12.22830 -0.004193 -0.003607 0.006956 ----------------------------------------------------------------------------------- total drift: -0.017385 -0.047691 0.047444 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6447243681 eV energy without entropy= -1428.6935265493 energy(sigma->0) = -1428.66099176 d Force = 0.3352303E-03[ 0.199E-03, 0.471E-03] d Energy = 0.3672287E-03-0.320E-04 d Force =-0.2626669E+00[-0.263E+00,-0.263E+00] d Ewald =-0.2626671E+00 0.230E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000367 1 .order -0.000335 -0.000471 -0.000199 (g-gl).g = 0.129E-02 g.g = 0.136E-02 gl.gl = 0.178E-02 g(Force) = 0.136E-02 g(Stress)= 0.000E+00 ortho = 0.165E-03 gamma = 0.72418 trial = 0.31780 opt step = 0.55093 (harmonic = 0.55093) maximal distance =0.00150352 next E = -1428.644765 (d E = -0.00041) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1371514E-04 (-0.5335746E-02) number of electron 692.0000099 magnetization augmentation part 29.5098968 magnetization free energy = -0.142864473844E+04 energy without entropy= -0.142869350269E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.9095195E-04 (-0.1148475E-03) number of electron 692.0000099 magnetization augmentation part 29.5099661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 0.9743 free energy = -0.142864482939E+04 energy without entropy= -0.142869361080E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 3) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.6372800E-05 (-0.2886288E-05) number of electron 692.0000099 magnetization augmentation part 29.5099661 magnetization free energy = -0.142864482302E+04 energy without entropy= -0.142869358154E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1553 2 -55.2471 3 -55.2643 4 -57.1708 5 -55.1109 6 -55.3148 7 -55.3308 8 -55.2155 9 -57.2533 10 -57.2741 11 -55.3626 12 -54.4484 13 -54.3279 14 -55.8784 15 -54.3798 16 -54.4984 17 -55.6860 18 -54.2632 19 -54.3657 20 -55.4103 21 -54.4189 22 -54.2569 23 -57.4340 24 -55.5400 25 -55.5341 26 -57.4704 27 -55.4374 28 -55.5431 29 -55.5116 30 -55.3607 31 -57.4110 32 -57.4553 33 -55.3284 34 -54.1357 35 -54.0840 36 -55.4454 37 -53.8948 38 -54.1545 39 -55.5881 40 -54.1542 41 -54.3228 42 -55.2709 43 -54.2841 44 -54.1441 45 -57.3194 46 -55.3483 47 -55.4283 48 -57.3125 49 -55.2966 50 -55.4973 51 -55.2706 52 -55.2178 53 -56.9556 54 -57.5080 55 -55.3859 56 -54.2165 57 -54.3050 58 -55.7149 59 -54.1897 60 -54.2877 61 -55.9924 62 -54.4007 63 -54.5733 64 -55.4176 65 -54.6765 66 -54.5189 67 -57.2316 68 -55.4052 69 -55.4005 70 -57.2884 71 -55.2410 72 -55.3433 73 -55.3955 74 -55.3259 75 -57.3317 76 -57.1785 77 -55.3227 78 -54.1864 79 -54.2383 80 -55.7617 81 -54.1493 82 -54.1993 83 -56.4667 84 -55.0526 85 -55.0461 86 -56.0604 87 -55.1940 88 -54.6333 89 -57.8852 90 -55.6127 91 -55.6174 92 -57.7307 93 -55.4238 94 -55.4525 95 -55.4349 96 -55.4136 97 -57.3597 98 -57.3035 99 -55.4555 100 -54.5547 101 -54.4412 102 -55.8792 103 -54.3276 104 -54.5324 105 -55.4733 106 -53.8021 107 -53.8643 108 -53.6616 109 -53.9892 110 -54.0594 111 -70.2735 112 -70.6316 113 -70.9181 114 -70.8833 115 -70.6991 116 -70.5767 117 -70.6057 118 -70.7018 119 -71.2011 120 -70.8064 121 -77.2714 122 -75.8471 123 -75.8154 124 -75.9539 125 -76.0098 126 -76.8744 127 -76.1059 128 -76.1920 129 -76.1504 130 -76.1597 131 -77.3078 132 -76.0962 133 -75.9485 134 -75.5360 135 -75.7682 136 -77.1926 137 -75.8608 138 -76.0207 139 -76.0133 140 -75.8875 141 -77.1463 142 -76.7043 143 -76.4554 144 -76.0731 145 -75.9932 146 -37.9669 147 -38.1220 148 -37.6341 149 -37.6399 150 -37.7641 151 -37.7747 152 -37.4760 153 -37.5197 154 -37.7589 155 -37.6583 156 -38.4097 157 -38.2200 158 -37.2933 159 -37.4180 160 -36.9712 161 -37.2943 162 -37.3444 163 -37.4343 164 -37.5871 165 -37.4545 166 -38.3029 167 -38.1308 168 -37.2477 169 -37.7275 170 -37.4180 171 -37.4451 172 -37.6391 173 -37.7351 174 -38.0383 175 -37.8708 176 -38.1767 177 -38.2698 178 -37.2805 179 -37.6921 180 -37.3839 181 -37.2136 182 -37.8864 183 -38.1220 184 -38.1962 185 -37.7479 186 -38.3407 187 -38.3693 188 -37.7146 189 -37.7569 190 -37.6100 191 -37.8299 192 -36.8944 193 -37.0576 194 -37.3396 195 -37.5841 196 -39.8484 197 -36.8155 E-fermi : -0.4034 XC(G=0): -7.3467 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9941 2.00000 2 -22.6717 2.00000 3 -22.6665 2.00000 4 -22.6302 2.00000 5 -22.6171 2.00000 6 -22.5805 2.00000 7 -22.5689 2.00000 8 -22.5375 2.00000 9 -22.4723 2.00000 10 -22.4459 2.00000 11 -22.4056 2.00000 12 -22.3988 2.00000 13 -22.3511 2.00000 14 -22.2970 2.00000 15 -22.2254 2.00000 16 -22.1052 2.00000 17 -22.0904 2.00000 18 -21.9812 2.00000 19 -21.9342 2.00000 20 -21.9007 2.00000 21 -21.8828 2.00000 22 -21.8646 2.00000 23 -21.7987 2.00000 24 -21.7404 2.00000 25 -21.5106 2.00000 26 -20.2813 2.00000 27 -19.9596 2.00000 28 -19.8951 2.00000 29 -19.8777 2.00000 30 -19.7754 2.00000 31 -19.7401 2.00000 32 -19.7350 2.00000 33 -19.6931 2.00000 34 -19.6497 2.00000 35 -19.3846 2.00000 36 -18.1674 2.00000 37 -18.1059 2.00000 38 -17.9797 2.00000 39 -17.9316 2.00000 40 -17.7589 2.00000 41 -17.2855 2.00000 42 -17.1361 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Kinetic 11613.46855 11701.36835 11661.66746 -17.36664 -80.07411 -76.08795 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0459745 -16.3062052 -18.9017211 2.2653636 -1.3328285 4.6083619 in kB -13.0736667 -10.6346484 -12.3274028 1.4774342 -0.8692496 3.0055006 external PRESSURE = -12.0119060 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) 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0.552E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.62258 6.00755 11.88358 -0.010585 0.002480 -0.006200 0.31078 6.71554 12.48454 0.001820 -0.000978 -0.000106 0.39420 7.98785 11.90021 0.005702 -0.002840 0.004331 12.78514 8.09521 10.86839 -0.001996 0.005034 -0.000374 1.31411 8.93658 12.33184 0.006094 -0.003288 0.002370 2.12408 8.52991 13.38583 -0.004948 -0.000428 -0.001256 2.05007 7.25074 0.48536 -0.000171 0.000870 -0.001876 1.14866 6.29137 0.03968 0.005789 -0.005534 0.014886 2.89360 7.23204 1.70773 0.001100 -0.004417 0.006747 3.01318 9.36835 0.75425 0.006667 0.013172 0.001668 3.65574 9.13778 3.12459 -0.004063 0.000896 0.004642 4.59550 10.15789 3.25868 -0.004672 0.001196 -0.001847 4.68703 10.87574 4.45263 0.006938 0.006204 -0.000791 3.83319 10.55117 5.50467 -0.005268 0.000059 0.000854 2.89740 9.51671 5.37810 -0.005206 -0.002407 -0.001401 2.80831 8.81056 4.19268 0.001965 0.002180 -0.010997 4.48143 12.35523 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-1428.6448230220 eV energy without entropy= -1428.6935815410 energy(sigma->0) = -1428.66107586 d Force = 0.8780324E-04[ 0.294E-04, 0.146E-03] d Energy = 0.9865395E-04-0.109E-04 d Force =-0.1925891E+00[-0.193E+00,-0.193E+00] d Ewald =-0.1925886E+00-0.465E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1920025E-03 (-0.6863561E-02) number of electron 692.0000099 magnetization augmentation part 29.5096026 magnetization free energy = -0.142864502140E+04 energy without entropy= -0.142869373459E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1072431E-03 (-0.1388886E-03) number of electron 692.0000099 magnetization augmentation part 29.5097197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9970 0.9970 free energy = -0.142864512864E+04 energy without entropy= -0.142869382808E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 3) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.7484734E-05 (-0.3639656E-05) number of electron 692.0000099 magnetization augmentation part 29.5097197 magnetization free energy = -0.142864512116E+04 energy without 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3794.86103 179.79840 -2954.41634 -167.55371 2244.34930 1147.14208 Hartree 6037.20028 9719.92304 6532.17682 -298.21229 1144.52067 226.13776 E(xc) -2772.67689 -2774.25951 -2772.10951 1.01940 5.75717 4.93475 Local -10876.24818-18619.62355-12264.74624 493.02397 -3318.40347 -1292.47310 n-local -1259.83587 -1258.75054 -1258.02342 -8.26137 0.18991 -5.24281 augment 137.10497 139.37975 140.80732 -0.36208 2.30204 0.20380 Kinetic 11613.43055 11701.39858 11661.56289 -17.38143 -80.03669 -76.11751 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0717911 -16.3194372 -18.9340902 2.2724720 -1.3210744 4.5849770 in kB -13.0905039 -10.6432782 -12.3485134 1.4820702 -0.8615838 2.9902493 external PRESSURE = -12.0274318 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.508E+02 -.119E+02 -.778E+02 0.543E+02 0.131E+02 0.801E+02 -.352E+01 -.117E+01 -.228E+01 -.194E-03 0.770E-03 -.130E-02 -.576E+02 0.719E+02 -.962E+02 0.581E+02 -.726E+02 0.968E+02 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10.08174 -0.014692 0.000748 -0.000346 1.71904 13.25396 10.62041 0.000127 -0.003177 0.001622 3.04921 13.05339 11.00522 -0.011462 0.007514 -0.002689 3.70293 11.85398 10.72189 -0.008699 0.006448 0.003276 1.50562 3.63649 10.02426 -0.008548 -0.002267 -0.020525 0.09982 3.07374 10.19156 -0.006258 0.005080 0.009967 12.56991 3.60941 9.21143 0.009675 -0.003931 0.004970 12.96293 4.32700 8.13292 0.004853 -0.002964 0.000642 0.90034 4.54465 7.84480 -0.002184 -0.004127 -0.002625 1.86241 4.18661 8.72527 0.002325 -0.003810 -0.008598 11.08008 5.90343 7.93624 -0.003611 0.010021 -0.005536 10.87239 7.03316 7.02367 -0.001863 -0.006856 0.009004 11.51288 6.74880 5.80871 0.008720 -0.017997 0.005994 12.29468 5.49896 5.98910 -0.003854 0.009138 -0.000609 11.38800 7.57703 4.69599 -0.006574 -0.002936 0.005500 10.63153 8.72390 4.91433 -0.012368 0.017503 -0.011590 10.10988 9.05429 6.16704 0.000943 0.000381 0.000413 10.18999 8.21652 7.26723 0.001816 -0.013728 0.009044 9.33176 10.30242 6.04465 -0.002011 0.003630 -0.006581 10.09851 9.71009 3.93726 0.008663 -0.009860 -0.003224 8.61906 11.74125 4.16278 0.003541 -0.013364 -0.004520 7.82616 11.63448 3.01631 -0.002505 0.002513 0.001604 7.04309 12.71205 2.60080 0.000830 0.005797 -0.002995 7.05626 0.36303 3.34429 0.014084 -0.006910 0.012519 7.89370 0.48188 4.45988 -0.007423 0.010639 -0.008174 8.67502 12.95238 4.86440 -0.012031 0.005978 -0.008201 5.60557 1.72690 1.95164 0.004370 0.002043 -0.008875 4.42482 2.46511 2.07162 -0.003138 0.004707 0.008983 3.76896 2.87803 0.91466 0.001250 0.002436 0.004698 4.27228 2.54969 13.12292 -0.007886 -0.001837 -0.001601 5.44912 1.80728 13.02733 0.004419 -0.007505 0.000434 6.13544 1.40187 0.70091 -0.003340 0.000443 0.000586 12.07943 6.89509 10.96504 -0.001717 -0.014639 0.001794 3.39188 8.55232 1.85576 -0.001209 0.000739 -0.002980 6.19031 2.16317 8.85400 0.004124 0.001773 0.001759 8.41921 7.48175 12.33530 -0.004272 -0.001424 -0.001184 13.38488 13.07494 4.38933 0.001199 0.001148 -0.001074 12.27273 1.06486 10.89284 0.012484 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10.98206 0.014286 -0.003444 0.013540 1.22292 1.00688 10.82813 0.002070 -0.006814 0.002806 4.69723 4.46459 5.11999 -0.000384 0.001366 -0.004436 8.17791 7.47073 4.88940 0.009168 0.002382 -0.002698 2.00862 8.14838 9.14968 -0.005045 -0.005427 -0.001230 5.91368 10.65631 9.36253 -0.002703 0.002073 0.001404 6.24232 1.44410 3.14742 0.001255 0.007801 0.006757 10.53037 5.69567 9.01683 0.004669 -0.000808 -0.004477 13.03697 4.93315 5.20590 -0.006889 -0.000694 0.002488 8.77568 10.91941 6.95013 0.005752 -0.006936 -0.005418 10.24246 9.73205 2.72970 -0.000093 -0.001740 -0.003376 1.35609 9.94128 11.91705 -0.003740 -0.000639 -0.005812 1.05562 5.30720 0.50059 -0.000526 0.003303 0.003329 5.23055 10.41982 2.41517 0.004325 0.003909 0.003797 5.40123 11.69220 4.54333 0.005046 0.003292 0.002530 2.21999 9.30777 6.20636 -0.007961 0.000718 0.006646 2.06221 8.02397 4.08178 0.004053 0.010022 0.003268 6.51453 11.65033 6.72233 0.005174 -0.002279 -0.001272 7.53003 0.10384 7.74098 -0.001405 -0.002780 0.001183 3.61514 1.73993 8.50667 -0.003272 0.002724 0.000446 2.59347 13.23349 7.49098 -0.006833 -0.000516 -0.000140 5.39981 6.22370 9.65642 0.004229 -0.005359 -0.003326 8.93203 3.32711 11.88226 -0.007421 0.008905 0.003970 10.28233 7.74723 0.77275 0.001647 0.005252 0.000514 12.01964 9.49010 0.85608 0.003912 0.004450 0.002516 10.17083 11.51908 11.01294 0.004538 -0.003059 -0.008079 8.43886 9.76526 10.89412 0.005562 0.001555 -0.006586 1.24563 11.88719 0.10464 0.007013 -0.000745 -0.002305 1.80813 12.58133 2.42370 0.000234 0.000096 -0.000718 11.07498 13.13511 3.23992 -0.001159 -0.000019 0.000495 10.51495 12.34057 0.96837 -0.003755 0.002785 -0.005346 1.47067 1.83572 7.59825 0.009811 0.001917 -0.002226 10.91886 12.28892 7.70270 0.008854 0.009047 -0.000441 9.79695 1.12477 11.92835 0.000020 0.004438 -0.000921 9.14764 1.91096 0.69521 -0.007709 0.000869 0.001536 13.27055 2.69166 1.63758 0.004859 0.002120 0.001952 0.47572 1.85977 12.88339 -0.000600 0.000970 -0.001397 8.94694 4.09864 1.17625 -0.001960 0.002279 -0.016882 7.03981 5.28119 2.23038 -0.005662 0.004153 -0.001312 8.49142 4.16408 6.12117 -0.000724 -0.000024 0.003685 10.38554 2.92741 5.05660 0.005606 -0.003168 0.003976 7.24698 9.14717 7.21469 -0.002476 -0.009673 -0.005495 3.13224 6.19171 7.16895 0.002173 0.007004 0.001048 1.09956 10.20140 9.27646 -0.003965 0.000220 0.001628 13.41403 12.20103 9.92117 -0.003524 -0.000314 0.000915 3.58100 0.31786 11.51707 0.004930 -0.003735 0.004368 4.74288 11.73315 11.01183 0.005389 -0.001721 0.001198 13.25022 3.37887 11.20399 0.005348 -0.002642 -0.010613 11.51378 3.44667 9.42228 -0.000867 0.001576 0.004618 1.16788 5.02775 6.90469 0.001813 -0.004367 -0.001940 2.91519 4.39486 8.53712 -0.003742 -0.005312 -0.002718 11.81899 7.32784 3.72601 -0.000024 -0.001059 -0.008066 9.74094 8.46099 8.23034 0.000592 -0.003453 -0.000593 7.79664 10.69476 2.46543 -0.001576 0.001060 -0.002155 6.38905 12.60063 1.73742 -0.000769 0.000567 -0.002711 7.88711 1.41985 5.01172 0.002429 -0.001783 -0.001160 9.30268 13.04159 5.74816 0.009935 0.003775 0.014574 4.05354 2.72011 3.06539 0.005926 0.003187 -0.000584 2.85619 3.46948 1.00413 0.001381 0.000187 0.005086 5.85189 1.52455 12.05431 -0.006705 -0.001017 0.002821 7.06711 0.84490 0.61102 0.000160 -0.001141 -0.001552 11.29677 6.63739 10.35473 0.006954 -0.000933 0.003089 3.74326 2.87504 12.22903 -0.003221 -0.003664 0.007481 ----------------------------------------------------------------------------------- total drift: -0.027873 -0.038494 0.027714 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6451211557 eV energy without entropy= -1428.6938314305 energy(sigma->0) = -1428.66135791 d Force = 0.2987077E-03[ 0.246E-03, 0.352E-03] d Energy = 0.2981336E-03 0.574E-06 d Force = 0.9601717E-01[ 0.962E-01, 0.958E-01] d Ewald = 0.9601653E-01 0.637E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000298 1 .order -0.000299 -0.000352 -0.000246 (g-gl).g = 0.175E-02 g.g = 0.163E-02 gl.gl = 0.136E-02 g(Force) = 0.163E-02 g(Stress)= 0.000E+00 ortho = 0.126E-03 gamma = 1.28510 trial = 0.19644 opt step = 0.65062 (harmonic = 0.65062) maximal distance =0.00245264 next E = -1428.645406 (d E = -0.00058) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2760696E-03 (-0.3685293E-01) number of electron 692.0000098 magnetization augmentation part 29.5088533 magnetization free energy = -0.142864485257E+04 energy without entropy= -0.142869343967E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.5917823E-03 (-0.7554413E-03) number of electron 692.0000098 magnetization augmentation part 29.5091852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9739 0.9739 free energy = -0.142864544435E+04 energy without entropy= -0.142869406202E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.4192510E-04 (-0.1980106E-04) number of electron 692.0000098 magnetization augmentation part 29.5090161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5110 0.9613 2.0608 free energy = -0.142864540243E+04 energy without entropy= -0.142869402522E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.5774345E-06 (-0.1056031E-04) number of electron 692.0000098 magnetization augmentation part 29.5088188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 2.3070 0.9367 0.9367 free energy = -0.142864540185E+04 energy without entropy= -0.142869396671E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 5) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.2144297E-06 (-0.1736539E-05) number of electron 692.0000098 magnetization augmentation part 29.5088188 magnetization free energy = -0.142864540164E+04 energy without entropy= -0.142869398633E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1538 2 -55.2474 3 -55.2653 4 -57.1717 5 -55.1113 6 -55.3151 7 -55.3314 8 -55.2157 9 -57.2544 10 -57.2746 11 -55.3622 12 -54.4483 13 -54.3276 14 -55.8792 15 -54.3794 16 -54.4981 17 -55.6875 18 -54.2656 19 -54.3674 20 -55.4115 21 -54.4205 22 -54.2593 23 -57.4337 24 -55.5401 25 -55.5351 26 -57.4706 27 -55.4381 28 -55.5441 29 -55.5131 30 -55.3615 31 -57.4108 32 -57.4546 33 -55.3262 34 -54.1339 35 -54.0819 36 -55.4441 37 -53.8927 38 -54.1531 39 -55.5888 40 -54.1554 41 -54.3236 42 -55.2716 43 -54.2853 44 -54.1458 45 -57.3202 46 -55.3477 47 -55.4281 48 -57.3125 49 -55.2967 50 -55.4975 51 -55.2706 52 -55.2175 53 -56.9551 54 -57.5106 55 -55.3845 56 -54.2151 57 -54.3042 58 -55.7128 59 -54.1889 60 -54.2866 61 -55.9902 62 -54.3990 63 -54.5722 64 -55.4160 65 -54.6754 66 -54.5175 67 -57.2303 68 -55.4043 69 -55.3998 70 -57.2879 71 -55.2413 72 -55.3434 73 -55.3952 74 -55.3249 75 -57.3338 76 -57.1782 77 -55.3232 78 -54.1868 79 -54.2398 80 -55.7634 81 -54.1507 82 -54.2000 83 -56.4654 84 -55.0551 85 -55.0456 86 -56.0607 87 -55.1957 88 -54.6346 89 -57.8851 90 -55.6131 91 -55.6182 92 -57.7308 93 -55.4241 94 -55.4527 95 -55.4345 96 -55.4135 97 -57.3613 98 -57.3034 99 -55.4553 100 -54.5548 101 -54.4415 102 -55.8787 103 -54.3276 104 -54.5325 105 -55.4737 106 -53.8013 107 -53.8634 108 -53.6602 109 -53.9889 110 -54.0592 111 -70.2719 112 -70.6318 113 -70.9164 114 -70.8811 115 -70.6990 116 -70.5755 117 -70.6035 118 -70.7009 119 -71.2003 120 -70.8052 121 -77.2723 122 -75.8460 123 -75.8160 124 -75.9562 125 -76.0125 126 -76.8732 127 -76.1071 128 -76.1910 129 -76.1491 130 -76.1592 131 -77.3029 132 -76.0993 133 -75.9482 134 -75.5356 135 -75.7614 136 -77.1992 137 -75.8614 138 -76.0206 139 -76.0209 140 -75.8841 141 -77.1445 142 -76.7045 143 -76.4547 144 -76.0789 145 -75.9913 146 -37.9718 147 -38.1238 148 -37.6352 149 -37.6433 150 -37.7677 151 -37.7738 152 -37.4791 153 -37.5211 154 -37.7580 155 -37.6600 156 -38.4094 157 -38.2173 158 -37.2918 159 -37.4169 160 -36.9692 161 -37.2936 162 -37.3475 163 -37.4352 164 -37.5880 165 -37.4554 166 -38.3051 167 -38.1337 168 -37.2467 169 -37.7264 170 -37.4192 171 -37.4466 172 -37.6404 173 -37.7320 174 -38.0381 175 -37.8717 176 -38.1750 177 -38.2718 178 -37.2813 179 -37.6872 180 -37.3809 181 -37.2148 182 -37.8876 183 -38.1250 184 -38.1924 185 -37.7491 186 -38.3408 187 -38.3665 188 -37.7149 189 -37.7554 190 -37.6104 191 -37.8306 192 -36.8988 193 -37.0553 194 -37.3383 195 -37.5877 196 -39.8419 197 -36.8151 E-fermi : -0.4024 XC(G=0): -7.3468 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band 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-0.007549 -0.006994 3.39179 8.55288 1.85632 -0.000897 -0.004813 -0.015599 6.19079 2.16372 8.85438 0.002178 -0.008133 -0.002552 8.41969 7.48234 12.33556 -0.009556 -0.007732 -0.009424 13.38466 13.07466 4.38931 0.003509 0.002770 -0.006944 12.27179 1.06510 10.89247 0.028291 0.011006 -0.000648 6.70985 5.66371 4.90166 -0.004667 -0.020703 -0.000916 3.74453 9.72004 9.46560 0.016563 -0.022687 -0.013743 12.04262 5.06546 7.33645 0.004649 -0.003106 -0.009401 9.30647 10.61753 4.68250 0.001341 0.004008 0.011136 3.80212 11.18067 6.72488 0.004603 0.006963 0.005076 12.20693 4.88133 12.12868 -0.000488 -0.006344 0.008454 12.53612 8.99783 10.08323 0.010355 -0.017671 0.013635 3.08919 6.31043 2.48575 0.004242 -0.012083 0.009323 3.31875 10.54111 0.60604 0.009201 0.016614 -0.002672 12.25828 11.52598 12.63565 0.020905 0.022795 0.023180 7.75435 1.06517 10.22239 0.002722 -0.013923 0.005513 4.81874 3.84025 7.97069 0.007123 0.001301 0.002562 9.76865 5.78810 13.27511 -0.009923 0.005816 -0.007845 6.51949 8.45965 11.34023 0.011968 -0.000281 0.006798 10.91633 2.79545 2.60135 -0.007441 0.000709 -0.015906 11.94114 11.34721 5.04638 -0.012104 -0.020748 -0.007852 1.50700 1.25796 4.57127 -0.006001 -0.006117 0.002331 10.34684 13.37681 10.30853 -0.010330 -0.001935 0.003381 2.28637 3.68820 10.98108 -0.025836 -0.005665 -0.034560 1.22241 1.00670 10.82849 0.002584 -0.011986 0.003058 4.69661 4.46473 5.11954 -0.001160 -0.004838 -0.007247 8.17778 7.47041 4.88969 0.015579 0.010107 -0.002299 2.00819 8.14810 9.14963 -0.044535 -0.020821 0.005794 5.91321 10.65634 9.36210 -0.024763 -0.020469 -0.006084 6.24355 1.44490 3.14770 0.005076 0.001464 0.005231 10.53067 5.69519 9.01711 0.000461 0.000985 0.001133 13.03651 4.93234 5.20564 -0.018711 0.008864 0.014193 8.77603 10.91893 6.95027 -0.014793 0.015636 0.029883 10.24216 9.73204 2.72969 -0.002615 -0.002134 0.021807 1.35631 9.94060 11.91688 -0.004054 0.006117 -0.009031 1.05567 5.30735 0.50215 -0.000777 -0.001380 0.005372 5.23081 10.42018 2.41580 0.006199 0.005204 0.000923 5.40134 11.69226 4.54414 0.013389 0.011804 0.001775 2.21954 9.30869 6.20618 -0.016075 -0.003307 0.012407 2.06161 8.02514 4.08164 0.007051 0.011566 0.001126 6.51493 11.65041 6.72292 0.005917 -0.003837 -0.002591 7.53062 0.10432 7.74132 -0.000959 -0.004032 0.001082 3.61592 1.74092 8.50645 0.000467 -0.001269 -0.000743 2.59410 13.23377 7.49138 -0.006180 0.002630 -0.000279 5.40048 6.22381 9.65547 0.006933 -0.003693 -0.001583 8.93155 3.32754 11.88393 -0.013130 0.011475 -0.000979 10.28214 7.74833 0.77319 0.001334 0.007110 -0.001439 12.01937 9.49147 0.85623 0.006050 0.002483 0.007124 10.17233 11.51862 11.01130 0.004197 -0.003434 -0.007637 8.44058 9.76487 10.89235 0.005667 0.001488 -0.005143 1.24639 11.88727 0.10496 0.011144 -0.003138 -0.006444 1.80823 12.58117 2.42430 0.001980 -0.000154 -0.001152 11.07494 13.13524 3.23954 -0.000320 -0.000649 -0.000714 10.51555 12.34108 0.96750 -0.004283 0.002622 -0.005244 1.47087 1.83513 7.59808 0.012090 0.004026 -0.002694 10.91828 12.28940 7.70242 0.004480 0.005229 -0.000656 9.79613 1.12541 11.92785 -0.000147 0.003148 -0.002289 9.14702 1.91128 0.69515 -0.006995 0.000652 -0.000385 13.27016 2.69134 1.63719 0.006134 0.003130 0.003605 0.47484 1.85956 12.88289 0.003768 0.001223 -0.000928 8.94625 4.09875 1.17609 -0.000226 0.001842 -0.023093 7.03913 5.28153 2.23015 -0.001531 0.001291 0.000141 8.49107 4.16433 6.12078 0.000848 -0.001029 0.004754 10.38505 2.92764 5.05613 0.008421 -0.004930 0.004479 7.24658 9.14684 7.21435 -0.009485 -0.013428 -0.004155 3.13133 6.19199 7.16870 0.001075 0.001929 -0.000984 1.09874 10.20064 9.27645 -0.002258 0.001858 0.001710 13.41336 12.20088 9.92121 0.005039 -0.002541 0.001596 3.58037 0.31742 11.51708 0.003542 -0.010820 0.000428 4.74238 11.73247 11.01154 0.004788 -0.001999 -0.000123 13.25130 3.37899 11.20399 0.005728 -0.002543 -0.011809 11.51428 3.44723 9.42286 -0.008492 -0.001052 0.007866 1.16775 5.02692 6.90365 -0.000931 -0.008399 0.007084 2.91546 4.39367 8.53566 -0.002802 -0.005382 -0.001694 11.81856 7.32783 3.72590 0.001134 -0.003592 -0.006132 9.74110 8.46050 8.23064 0.003036 -0.004530 -0.006707 7.79685 10.69441 2.46586 -0.002730 0.003595 -0.002711 6.38983 12.60115 1.73781 0.000387 0.001768 -0.000051 7.88829 1.41987 5.01206 0.002003 -0.000991 -0.000803 9.30309 13.04100 5.74862 0.010206 0.004386 0.015719 4.05499 2.72128 3.06599 -0.000596 0.006787 0.012503 2.85654 3.47012 1.00538 0.002714 -0.001797 0.002985 5.85060 1.52396 12.05415 -0.007818 -0.001337 0.004266 7.06683 0.84471 0.61038 0.010379 -0.007924 -0.002493 11.29732 6.63605 10.35482 0.017740 0.003154 0.011352 3.74182 2.87411 12.22999 -0.004318 -0.001854 0.003835 ----------------------------------------------------------------------------------- total drift: -0.030638 -0.042358 0.037962 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6454016361 eV energy without entropy= -1428.6939863267 energy(sigma->0) = -1428.66159653 d Force = 0.2598263E-03[-0.482E-04, 0.568E-03] d Energy = 0.2804804E-03-0.207E-04 d Force = 0.2235922E+00[ 0.225E+00, 0.222E+00] d Ewald = 0.2235919E+00 0.283E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1538130E-03 (-0.3882695E-02) number of electron 692.0000098 magnetization augmentation part 29.5086634 magnetization free energy = -0.142864555566E+04 energy without entropy= -0.142869407999E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.6575418E-04 (-0.8107267E-04) number of electron 692.0000098 magnetization augmentation part 29.5087342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9925 0.9925 free energy = -0.142864562142E+04 energy without entropy= -0.142869413747E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.4094174E-05 (-0.1542471E-05) number of electron 692.0000098 magnetization augmentation part 29.5087342 magnetization free energy = -0.142864561732E+04 energy without entropy= -0.142869413022E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1538 2 -55.2476 3 -55.2652 4 -57.1712 5 -55.1111 6 -55.3151 7 -55.3314 8 -55.2162 9 -57.2548 10 -57.2749 11 -55.3629 12 -54.4488 13 -54.3281 14 -55.8793 15 -54.3798 16 -54.4983 17 -55.6873 18 -54.2658 19 -54.3676 20 -55.4114 21 -54.4204 22 -54.2592 23 -57.4335 24 -55.5404 25 -55.5353 26 -57.4707 27 -55.4381 28 -55.5440 29 -55.5131 30 -55.3615 31 -57.4109 32 -57.4544 33 -55.3258 34 -54.1336 35 -54.0817 36 -55.4439 37 -53.8929 38 -54.1530 39 -55.5884 40 -54.1554 41 -54.3234 42 -55.2714 43 -54.2850 44 -54.1454 45 -57.3204 46 -55.3478 47 -55.4281 48 -57.3124 49 -55.2966 50 -55.4976 51 -55.2708 52 -55.2177 53 -56.9554 54 -57.5102 55 -55.3845 56 -54.2154 57 -54.3045 58 -55.7130 59 -54.1887 60 -54.2862 61 -55.9903 62 -54.3992 63 -54.5724 64 -55.4158 65 -54.6751 66 -54.5172 67 -57.2306 68 -55.4046 69 -55.4001 70 -57.2881 71 -55.2411 72 -55.3434 73 -55.3956 74 -55.3256 75 -57.3344 76 -57.1779 77 -55.3235 78 -54.1873 79 -54.2400 80 -55.7633 81 -54.1504 82 -54.1998 83 -56.4651 84 -55.0546 85 -55.0455 86 -56.0607 87 -55.1958 88 -54.6349 89 -57.8853 90 -55.6134 91 -55.6185 92 -57.7309 93 -55.4244 94 -55.4530 95 -55.4349 96 -55.4138 97 -57.3610 98 -57.3036 99 -55.4549 100 -54.5547 101 -54.4408 102 -55.8781 103 -54.3276 104 -54.5325 105 -55.4728 106 -53.8009 107 -53.8629 108 -53.6594 109 -53.9883 110 -54.0588 111 -70.2711 112 -70.6328 113 -70.9158 114 -70.8803 115 -70.6992 116 -70.5756 117 -70.6038 118 -70.7017 119 -71.2000 120 -70.8052 121 -77.2721 122 -75.8452 123 -75.8165 124 -75.9564 125 -76.0124 126 -76.8737 127 -76.1069 128 -76.1912 129 -76.1494 130 -76.1592 131 -77.3031 132 -76.0992 133 -75.9484 134 -75.5360 135 -75.7612 136 -77.1990 137 -75.8614 138 -76.0209 139 -76.0205 140 -75.8847 141 -77.1433 142 -76.7045 143 -76.4550 144 -76.0777 145 -75.9922 146 -37.9711 147 -38.1248 148 -37.6354 149 -37.6435 150 -37.7674 151 -37.7743 152 -37.4795 153 -37.5223 154 -37.7577 155 -37.6596 156 -38.4094 157 -38.2174 158 -37.2914 159 -37.4171 160 -36.9703 161 -37.2935 162 -37.3479 163 -37.4356 164 -37.5875 165 -37.4545 166 -38.3036 167 -38.1353 168 -37.2475 169 -37.7264 170 -37.4186 171 -37.4462 172 -37.6403 173 -37.7321 174 -38.0374 175 -37.8710 176 -38.1747 177 -38.2728 178 -37.2824 179 -37.6878 180 -37.3804 181 -37.2138 182 -37.8881 183 -38.1246 184 -38.1924 185 -37.7496 186 -38.3405 187 -38.3668 188 -37.7145 189 -37.7545 190 -37.6110 191 -37.8296 192 -36.8990 193 -37.0552 194 -37.3378 195 -37.5870 196 -39.8414 197 -36.8146 E-fermi : -0.4021 XC(G=0): -7.3468 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9940 2.00000 2 -22.6731 2.00000 3 -22.6692 2.00000 4 -22.6295 2.00000 5 -22.6088 2.00000 6 -22.5767 2.00000 7 -22.5625 2.00000 8 -22.5406 2.00000 9 -22.4700 2.00000 10 -22.4491 2.00000 11 -22.4101 2.00000 12 -22.3998 2.00000 13 -22.3541 2.00000 14 -22.2937 2.00000 15 -22.2241 2.00000 16 -22.1057 2.00000 17 -22.0875 2.00000 18 -21.9846 2.00000 19 -21.9356 2.00000 20 -21.9063 2.00000 21 -21.8842 2.00000 22 -21.8656 2.00000 23 -21.7992 2.00000 24 -21.7396 2.00000 25 -21.4912 2.00000 26 -20.2797 2.00000 27 -19.9581 2.00000 28 -19.8914 2.00000 29 -19.8781 2.00000 30 -19.7758 2.00000 31 -19.7437 2.00000 32 -19.7341 2.00000 33 -19.6920 2.00000 34 -19.6497 2.00000 35 -19.3818 2.00000 36 -18.1684 2.00000 37 -18.1054 2.00000 38 -17.9792 2.00000 39 -17.9322 2.00000 40 -17.7590 2.00000 41 -17.2860 2.00000 42 -17.1359 2.00000 43 -17.1204 2.00000 44 -16.9800 2.00000 45 -16.9088 2.00000 46 -16.8506 2.00000 47 -16.7684 2.00000 48 -16.6919 2.00000 49 -16.5953 2.00000 50 -16.4042 2.00000 51 -16.0244 2.00000 52 -15.9581 2.00000 53 -15.8619 2.00000 54 -15.7571 2.00000 55 -15.6278 2.00000 56 -15.3675 2.00000 57 -15.2786 2.00000 58 -15.2545 2.00000 59 -15.0687 2.00000 60 -15.0166 2.00000 61 -14.9960 2.00000 62 -14.7861 2.00000 63 -14.7555 2.00000 64 -14.7261 2.00000 65 -14.4258 2.00000 66 -14.3405 2.00000 67 -14.2925 2.00000 68 -14.2258 2.00000 69 -14.1997 2.00000 70 -14.1796 2.00000 71 -14.0922 2.00000 72 -14.0324 2.00000 73 -13.9942 2.00000 74 -13.9737 2.00000 75 -13.9300 2.00000 76 -13.8711 2.00000 77 -13.7153 2.00000 78 -13.6471 2.00000 79 -13.4942 2.00000 80 -13.3879 2.00000 81 -13.0457 2.00000 82 -12.9247 2.00000 83 -12.8878 2.00000 84 -12.7900 2.00000 85 -12.6644 2.00000 86 -12.5725 2.00000 87 -12.5481 2.00000 88 -12.5082 2.00000 89 -12.4500 2.00000 90 -12.2899 2.00000 91 -12.1751 2.00000 92 -12.0047 2.00000 93 -11.9729 2.00000 94 -11.7490 2.00000 95 -11.6989 2.00000 96 -11.6240 2.00000 97 -11.4670 2.00000 98 -11.4538 2.00000 99 -11.3251 2.00000 100 -11.2134 2.00000 101 -11.1697 2.00000 102 -11.0725 2.00000 103 -11.0457 2.00000 104 -10.9956 2.00000 105 -10.9810 2.00000 106 -10.8999 2.00000 107 -10.8351 2.00000 108 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-7.6281 2.00000 158 -7.5761 2.00000 159 -7.5307 2.00000 160 -7.4261 2.00000 161 -7.3934 2.00000 162 -7.3452 2.00000 163 -7.2986 2.00000 164 -7.2160 2.00000 165 -7.1953 2.00000 166 -7.1585 2.00000 167 -7.1436 2.00000 168 -7.1217 2.00000 169 -7.1176 2.00000 170 -7.1023 2.00000 171 -7.0559 2.00000 172 -7.0323 2.00000 173 -7.0218 2.00000 174 -7.0056 2.00000 175 -6.9652 2.00000 176 -6.9361 2.00000 177 -6.9149 2.00000 178 -6.8922 2.00000 179 -6.8565 2.00000 180 -6.8241 2.00000 181 -6.8162 2.00000 182 -6.7992 2.00000 183 -6.7501 2.00000 184 -6.7422 2.00000 185 -6.6909 2.00000 186 -6.6854 2.00000 187 -6.6632 2.00000 188 -6.6355 2.00000 189 -6.5894 2.00000 190 -6.5706 2.00000 191 -6.5230 2.00000 192 -6.4806 2.00000 193 -6.4616 2.00000 194 -6.4402 2.00000 195 -6.3997 2.00000 196 -6.3847 2.00000 197 -6.3798 2.00000 198 -6.3594 2.00000 199 -6.3382 2.00000 200 -6.2969 2.00000 201 -6.2722 2.00000 202 -6.2255 2.00000 203 -6.1957 2.00000 204 -6.1810 2.00000 205 -6.1462 2.00000 206 -6.1285 2.00000 207 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3797.10668 178.65783 -2951.29984 -166.35137 2243.26874 1148.00322 Hartree 6035.75738 9719.80141 6533.56035 -297.51815 1144.09233 226.73590 E(xc) -2772.66367 -2774.24683 -2772.08168 1.02135 5.75444 4.93731 Local -10872.61510-18618.55523-12269.06237 491.20067 -3317.00400 -1293.93616 n-local -1259.77893 -1258.72657 -1257.99241 -8.26087 0.18775 -5.22759 augment 137.10327 139.38192 140.80336 -0.36364 2.30563 0.20034 Kinetic 11613.33319 11701.48157 11661.23439 -17.44411 -79.92077 -76.21768 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1561534 -16.3915225 -19.0238138 2.2838825 -1.3158711 4.4953485 in kB -13.1455236 -10.6902911 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-0.000396 0.000327 0.000613 8.49096 4.16440 6.12067 0.001021 -0.001144 0.004470 10.38492 2.92769 5.05599 0.008419 -0.004958 0.004545 7.24642 9.14669 7.21422 -0.008760 -0.012070 -0.003522 3.13104 6.19208 7.16862 0.000897 0.000677 -0.001584 1.09847 10.20041 9.27645 -0.002172 0.001986 0.001693 13.41316 12.20082 9.92123 0.004962 -0.002827 0.001651 3.58018 0.31724 11.51709 0.003751 -0.010626 0.000461 4.74223 11.73225 11.01145 0.002981 -0.001458 -0.000585 13.25166 3.37902 11.20395 0.004840 -0.001887 -0.009355 11.51441 3.44740 9.42307 -0.008922 -0.001386 0.008295 1.16771 5.02663 6.90335 -0.001345 -0.008986 0.007996 2.91553 4.39328 8.53520 -0.002256 -0.005531 -0.001998 11.81843 7.32782 3.72584 0.000985 -0.004164 -0.004605 9.74116 8.46032 8.23070 0.002659 -0.004407 -0.005997 7.79691 10.69431 2.46598 -0.003189 0.004765 -0.002593 6.39008 12.60132 1.73793 -0.000071 0.001984 -0.000355 7.88867 1.41988 5.01217 0.001992 0.000077 -0.000124 9.30326 13.04082 5.74882 0.007422 0.004184 0.012248 4.05545 2.72167 3.06622 -0.000525 0.006760 0.012946 2.85666 3.47031 1.00579 0.002441 -0.001885 0.002977 5.85016 1.52377 12.05411 -0.007636 -0.002125 0.004319 7.06678 0.84463 0.61017 0.009559 -0.007707 -0.001860 11.29756 6.63563 10.35489 0.016996 0.002873 0.011109 3.74135 2.87380 12.23031 -0.004825 -0.001585 0.002632 ----------------------------------------------------------------------------------- total drift: -0.035218 -0.037610 0.023218 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6456173235 eV energy without entropy= -1428.6941302242 energy(sigma->0) = -1428.66178829 d Force = 0.2112150E-03[ 0.204E-03, 0.218E-03] d Energy = 0.2156874E-03-0.447E-05 d Force = 0.4609903E-01[ 0.463E-01, 0.459E-01] d Ewald = 0.4609983E-01-0.797E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000216 1 .order -0.000211 -0.000218 -0.000204 (g-gl).g = 0.313E-02 g.g = 0.313E-02 gl.gl = 0.163E-02 g(Force) = 0.313E-02 g(Stress)= 0.000E+00 ortho =-0.106E-03 gamma = 1.92350 trial = 0.07456 opt step = 0.29823 (harmonic = 1.13853) maximal distance =0.00224397 next E = -1428.647069 (d E = -0.00167) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4687298E-04 (-0.3466418E-01) number of electron 692.0000098 magnetization augmentation part 29.5076894 magnetization free energy = -0.142864557454E+04 energy without entropy= -0.142869396119E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.5533634E-03 (-0.7058479E-03) number of electron 692.0000098 magnetization augmentation part 29.5079663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9996 0.9996 free energy = -0.142864612791E+04 energy without entropy= -0.142869450333E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.3673152E-04 (-0.1679925E-04) number of electron 692.0000098 magnetization augmentation part 29.5078228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5205 0.9759 2.0651 free energy = -0.142864609118E+04 energy without entropy= -0.142869448131E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.9435316E-06 (-0.8286849E-05) number of electron 692.0000098 magnetization augmentation part 29.5078228 magnetization free energy = -0.142864609212E+04 energy without entropy= -0.142869438034E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1524 2 -55.2474 3 -55.2653 4 -57.1726 5 -55.1113 6 -55.3150 7 -55.3316 8 -55.2158 9 -57.2557 10 -57.2751 11 -55.3641 12 -54.4499 13 -54.3291 14 -55.8798 15 -54.3809 16 -54.4992 17 -55.6876 18 -54.2666 19 -54.3678 20 -55.4120 21 -54.4211 22 -54.2604 23 -57.4329 24 -55.5410 25 -55.5361 26 -57.4714 27 -55.4389 28 -55.5451 29 -55.5144 30 -55.3620 31 -57.4115 32 -57.4541 33 -55.3263 34 -54.1341 35 -54.0824 36 -55.4448 37 -53.8931 38 -54.1534 39 -55.5887 40 -54.1555 41 -54.3233 42 -55.2718 43 -54.2855 44 -54.1462 45 -57.3203 46 -55.3481 47 -55.4284 48 -57.3130 49 -55.2969 50 -55.4980 51 -55.2714 52 -55.2176 53 -56.9558 54 -57.5109 55 -55.3842 56 -54.2149 57 -54.3042 58 -55.7130 59 -54.1889 60 -54.2859 61 -55.9900 62 -54.3990 63 -54.5720 64 -55.4153 65 -54.6751 66 -54.5170 67 -57.2302 68 -55.4045 69 -55.4004 70 -57.2887 71 -55.2411 72 -55.3434 73 -55.3960 74 -55.3254 75 -57.3347 76 -57.1789 77 -55.3243 78 -54.1877 79 -54.2406 80 -55.7638 81 -54.1513 82 -54.2010 83 -56.4647 84 -55.0540 85 -55.0450 86 -56.0600 87 -55.1956 88 -54.6343 89 -57.8844 90 -55.6141 91 -55.6192 92 -57.7304 93 -55.4256 94 -55.4535 95 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-37.6393 173 -37.7304 174 -38.0365 175 -37.8709 176 -38.1761 177 -38.2735 178 -37.2822 179 -37.6873 180 -37.3810 181 -37.2128 182 -37.8900 183 -38.1243 184 -38.1914 185 -37.7500 186 -38.3399 187 -38.3678 188 -37.7139 189 -37.7543 190 -37.6118 191 -37.8247 192 -36.8979 193 -37.0547 194 -37.3374 195 -37.5853 196 -39.8414 197 -36.8143 E-fermi : -0.4013 XC(G=0): -7.3468 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9936 2.00000 2 -22.6731 2.00000 3 -22.6655 2.00000 4 -22.6293 2.00000 5 -22.6097 2.00000 6 -22.5769 2.00000 7 -22.5549 2.00000 8 -22.5396 2.00000 9 -22.4710 2.00000 10 -22.4481 2.00000 11 -22.4094 2.00000 12 -22.3993 2.00000 13 -22.3528 2.00000 14 -22.2921 2.00000 15 -22.2245 2.00000 16 -22.1054 2.00000 17 -22.0885 2.00000 18 -21.9842 2.00000 19 -21.9355 2.00000 20 -21.9046 2.00000 21 -21.8836 2.00000 22 -21.8643 2.00000 23 -21.7987 2.00000 24 -21.7413 2.00000 25 -21.4919 2.00000 26 -20.2784 2.00000 27 -19.9574 2.00000 28 -19.8904 2.00000 29 -19.8784 2.00000 30 -19.7759 2.00000 31 -19.7451 2.00000 32 -19.7338 2.00000 33 -19.6924 2.00000 34 -19.6509 2.00000 35 -19.3815 2.00000 36 -18.1682 2.00000 37 -18.1056 2.00000 38 -17.9792 2.00000 39 -17.9326 2.00000 40 -17.7599 2.00000 41 -17.2857 2.00000 42 -17.1357 2.00000 43 -17.1201 2.00000 44 -16.9794 2.00000 45 -16.9087 2.00000 46 -16.8509 2.00000 47 -16.7679 2.00000 48 -16.6914 2.00000 49 -16.5950 2.00000 50 -16.4024 2.00000 51 -16.0244 2.00000 52 -15.9583 2.00000 53 -15.8620 2.00000 54 -15.7569 2.00000 55 -15.6280 2.00000 56 -15.3668 2.00000 57 -15.2787 2.00000 58 -15.2551 2.00000 59 -15.0694 2.00000 60 -15.0171 2.00000 61 -14.9966 2.00000 62 -14.7857 2.00000 63 -14.7547 2.00000 64 -14.7259 2.00000 65 -14.4257 2.00000 66 -14.3398 2.00000 67 -14.2918 2.00000 68 -14.2263 2.00000 69 -14.1992 2.00000 70 -14.1789 2.00000 71 -14.0921 2.00000 72 -14.0319 2.00000 73 -13.9938 2.00000 74 -13.9730 2.00000 75 -13.9299 2.00000 76 -13.8710 2.00000 77 -13.7150 2.00000 78 -13.6459 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-5.6392 2.00000 228 -5.6192 2.00000 229 -5.5792 2.00000 230 -5.5510 2.00000 231 -5.5326 2.00000 232 -5.5169 2.00000 233 -5.5151 2.00000 234 -5.4623 2.00000 235 -5.4492 2.00000 236 -5.4024 2.00000 237 -5.3791 2.00000 238 -5.3580 2.00000 239 -5.3266 2.00000 240 -5.3100 2.00000 241 -5.2871 2.00000 242 -5.2585 2.00000 243 -5.2406 2.00000 244 -5.2031 2.00000 245 -5.1903 2.00000 246 -5.1770 2.00000 247 -5.1214 2.00000 248 -5.1056 2.00000 249 -5.0930 2.00000 250 -5.0830 2.00000 251 -5.0576 2.00000 252 -5.0117 2.00000 253 -4.9788 2.00000 254 -4.9624 2.00000 255 -4.9434 2.00000 256 -4.9210 2.00000 257 -4.8541 2.00000 258 -4.8422 2.00000 259 -4.8172 2.00000 260 -4.7849 2.00000 261 -4.7707 2.00000 262 -4.7401 2.00000 263 -4.6960 2.00000 264 -4.6443 2.00000 265 -4.6312 2.00000 266 -4.5628 2.00000 267 -4.4909 2.00000 268 -4.3993 2.00000 269 -4.3418 2.00000 270 -4.3167 2.00000 271 -4.2988 2.00000 272 -4.1504 2.00000 273 -4.1433 2.00000 274 -4.1126 2.00000 275 -4.0797 2.00000 276 -3.9932 2.00000 277 -3.9911 2.00000 278 -3.8659 2.00000 279 -3.8144 2.00000 280 -3.7088 2.00000 281 -3.6055 2.00000 282 -3.5637 2.00000 283 -3.4555 2.00000 284 -3.4478 2.00000 285 -3.4209 2.00000 286 -3.4095 2.00000 287 -3.2687 2.00000 288 -3.1383 2.00000 289 -3.0609 2.00000 290 -2.9866 2.00000 291 -2.9360 2.00000 292 -2.9110 2.00000 293 -2.8726 2.00000 294 -2.8699 2.00000 295 -2.8490 2.00000 296 -2.8135 2.00000 297 -2.7833 2.00000 298 -2.7547 2.00000 299 -2.7466 2.00000 300 -2.6827 2.00000 301 -2.6431 2.00000 302 -2.6327 2.00000 303 -2.6030 2.00000 304 -2.5662 2.00000 305 -2.5165 2.00000 306 -2.4965 2.00000 307 -2.4760 2.00000 308 -2.3927 2.00000 309 -2.3812 2.00000 310 -2.3776 2.00000 311 -2.3594 2.00000 312 -2.3246 2.00000 313 -2.3050 2.00000 314 -2.2925 2.00000 315 -2.2386 2.00000 316 -2.2224 2.00000 317 -2.1888 2.00000 318 -2.0751 2.00000 319 -1.9919 2.00000 320 -1.9423 2.00000 321 -1.8962 2.00000 322 -1.8693 2.00000 323 -1.8519 2.00000 324 -1.8201 2.00000 325 -1.8094 2.00000 326 -1.7951 2.00000 327 -1.7804 2.00000 328 -1.7501 2.00000 329 -1.6940 2.00000 330 -1.6479 2.00000 331 -1.6426 2.00000 332 -1.5651 2.00000 333 -1.5566 2.00000 334 -1.5091 2.00000 335 -1.4995 2.00000 336 -1.4732 2.00000 337 -1.4570 2.00000 338 -1.4122 2.00000 339 -1.3948 2.00000 340 -1.3215 2.00000 341 -1.2140 2.00000 342 -0.9040 2.00218 343 -0.7326 2.04096 344 -0.6497 2.07083 345 -0.5601 1.97717 346 -0.5382 1.90887 347 0.4828 -0.00000 348 0.5859 -0.00000 349 0.7847 -0.00000 350 0.8438 -0.00000 351 1.0188 -0.00000 352 1.1464 -0.00000 353 1.5988 -0.00000 354 1.6224 -0.00000 355 1.7688 -0.00000 356 1.7927 -0.00000 357 1.8420 -0.00000 358 1.9081 -0.00000 359 1.9196 -0.00000 360 2.1139 -0.00000 361 2.1751 -0.00000 362 2.6800 -0.00000 363 2.9233 -0.00000 364 3.0177 -0.00000 365 3.0280 -0.00000 366 3.0756 -0.00000 367 3.1697 -0.00000 368 3.1869 -0.00000 369 3.2277 -0.00000 370 3.2998 -0.00000 371 3.3137 -0.00000 372 3.3547 -0.00000 373 3.3831 -0.00000 374 3.4761 -0.00000 375 3.5436 -0.00000 376 3.5483 -0.00000 377 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8.401 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.123 -4.356 -0.453 -0.033 -0.309 -0.106 -0.004 -0.069 -4.356 2.231 0.286 0.054 0.237 0.067 0.003 0.045 -0.453 0.286 1.889 -0.198 0.245 0.204 -0.039 0.035 -0.033 0.054 -0.198 1.400 0.210 -0.039 0.119 0.028 -0.309 0.237 0.245 0.210 1.522 0.034 0.028 0.130 -0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.028 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3799.19310 177.73884 -2948.43500 -165.57721 2242.39919 1148.88632 Hartree 6034.60564 9719.72241 6534.79865 -297.07090 1143.79634 227.21221 E(xc) -2772.65158 -2774.23412 -2772.05665 1.02292 5.75220 4.93941 Local -10869.51411-18617.72515-12272.95181 490.02508 -3315.95038 -1295.24199 n-local -1259.72540 -1258.68862 -1257.97484 -8.25005 0.18821 -5.23141 augment 137.10144 139.37986 140.79631 -0.36601 2.30806 0.19803 Kinetic 11613.28896 11701.50635 11660.95031 -17.51878 -79.82396 -76.28764 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2737685 -16.4860495 -19.0586470 2.2650584 -1.3303450 4.4749192 in kB -13.2222303 -10.7519400 -12.4297473 1.4772352 -0.8676299 2.9184713 external PRESSURE = -12.1346392 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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-.215E+02 0.296E+01 -.182E+01 0.483E+01 0.933E-03 -.576E-03 0.942E-03 ----------------------------------------------------------------------------------------------- 0.107E+02 0.396E+01 0.596E+02 -.794E-12 0.853E-12 0.771E-12 -.107E+02 -.395E+01 -.595E+02 -.630E-01 -.368E-01 -.763E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.62341 6.00626 11.88576 -0.002140 -0.006438 -0.007079 0.31134 6.71427 12.48718 0.005149 0.006682 -0.000166 0.39525 7.98606 11.90155 -0.004745 0.001563 -0.004131 12.78670 8.09344 10.86907 -0.017131 -0.028583 0.002504 1.31469 8.93539 12.33209 0.012979 -0.009905 0.011576 2.12446 8.52940 13.38635 0.010639 -0.001454 0.015753 2.05076 7.25076 0.48735 -0.006761 0.001422 -0.006279 1.14919 6.29096 0.04309 -0.003675 0.006057 -0.003772 2.89352 7.23306 1.71010 0.006039 0.000978 0.000181 3.01379 9.36849 0.75462 -0.013289 -0.005959 -0.014040 3.65534 9.13998 3.12477 0.000315 0.005334 0.012164 4.59535 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----------------------------------------------------------------------------------- total drift: -0.010271 -0.030334 0.044461 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6460921201 eV energy without entropy= -1428.6943803426 energy(sigma->0) = -1428.66218819 d Force = 0.4113920E-03[ 0.211E-03, 0.612E-03] d Energy = 0.4747966E-03-0.634E-04 d Force = 0.1405709E+00[ 0.142E+00, 0.139E+00] d Ewald = 0.1405707E+00 0.184E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1981873E-02 (-0.1395070E+00) number of electron 692.0000097 magnetization augmentation part 29.5058581 magnetization free energy = -0.142864410930E+04 energy without entropy= -0.142869228337E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2282275E-02 (-0.2884673E-02) number of electron 692.0000097 magnetization augmentation part 29.5064508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9809 0.9809 free energy = -0.142864639158E+04 energy without entropy= -0.142869449076E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1493944E-03 (-0.6855553E-04) number of electron 692.0000097 magnetization augmentation part 29.5060904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5068 0.9700 2.0436 free energy = -0.142864624218E+04 energy without entropy= -0.142869440437E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1307897E-05 (-0.3482801E-04) number of electron 692.0000097 magnetization augmentation part 29.5057417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3570 2.2764 0.8973 0.8973 free energy = -0.142864624349E+04 energy without entropy= -0.142869419487E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 5) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.4666654E-06 (-0.6778077E-05) number of electron 692.0000097 magnetization augmentation part 29.5057417 magnetization free energy = -0.142864624303E+04 energy without entropy= -0.142869429854E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1508 2 -55.2474 3 -55.2649 4 -57.1744 5 -55.1109 6 -55.3147 7 -55.3318 8 -55.2159 9 -57.2570 10 -57.2752 11 -55.3669 12 -54.4520 13 -54.3311 14 -55.8805 15 -54.3830 16 -54.5006 17 -55.6879 18 -54.2679 19 -54.3684 20 -55.4123 21 -54.4219 22 -54.2618 23 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6.34504 -0.016197 0.011178 0.011168 7.17710 6.91524 5.32366 0.003470 -0.017333 -0.023809 6.37143 8.49362 7.20582 0.016472 -0.002451 -0.010178 5.29949 8.70571 8.06022 -0.012351 0.023483 0.037964 4.14655 7.91938 8.02450 -0.007388 -0.033028 -0.026077 4.02421 6.80965 7.18228 -0.004799 0.053863 0.031499 3.14349 8.54766 8.93224 -0.036823 -0.013612 0.014080 5.09952 9.81197 9.02797 0.003407 -0.031754 -0.035119 3.03880 10.84268 9.99888 -0.011811 0.003508 0.000639 1.67444 10.99924 9.73003 -0.011709 0.047323 0.020639 1.01024 12.17283 10.08135 -0.006275 -0.001795 -0.004248 1.71690 13.25285 10.62036 -0.010265 -0.037954 -0.014038 3.04695 13.05150 11.00402 0.007226 0.011582 0.009359 3.70059 11.85199 10.72005 0.008083 0.009989 0.015168 1.50828 3.63307 10.02040 0.023320 0.003301 0.016717 0.10159 3.07423 10.19113 0.015002 -0.039882 0.002194 12.57141 3.60935 9.21287 -0.001981 0.010430 -0.011739 12.96276 4.32496 8.13254 0.018979 0.015197 -0.011460 0.90027 4.54174 7.84203 -0.000357 -0.004839 -0.013381 1.86376 4.18262 8.72099 -0.021689 -0.000306 -0.014698 11.07995 5.90229 7.93679 0.010910 -0.031225 0.013815 10.87244 7.03115 7.02480 0.000113 0.001297 -0.018357 11.51256 6.74623 5.80939 -0.006479 0.020484 -0.016224 12.29309 5.49688 5.98835 -0.003393 -0.013905 0.040346 11.38747 7.57493 4.69679 -0.018854 0.015065 -0.006900 10.63073 8.72250 4.91468 0.012945 -0.018875 0.000245 10.10993 9.05253 6.16774 0.002873 -0.013862 0.010293 10.19021 8.21411 7.26804 -0.003823 0.014821 -0.001282 9.33221 10.30056 6.04576 -0.021754 0.022273 0.032209 10.09804 9.70865 3.93777 -0.005768 0.001124 0.032007 8.61982 11.73963 4.16402 -0.007231 0.021770 0.031936 7.82692 11.63371 3.01775 -0.000915 0.004725 -0.002021 7.04580 12.71331 2.60293 -0.005099 -0.012735 -0.010873 7.05994 0.36385 3.34704 -0.031229 0.023389 -0.043707 7.89686 0.48235 4.46147 0.012769 -0.010407 0.022209 8.67575 12.95123 4.86614 0.030116 -0.012756 0.018295 5.60828 1.72826 1.95252 -0.012988 -0.000868 0.008539 4.42719 2.46726 2.07460 0.042403 -0.012972 -0.025086 3.76916 2.87876 0.91813 0.004861 -0.002676 0.011713 4.26867 2.54745 13.12552 0.020994 -0.016666 0.019835 5.44584 1.80450 13.02785 -0.027495 0.012404 0.007768 6.13451 1.40012 0.70048 -0.003621 0.014932 0.016562 12.08153 6.89101 10.96679 0.002055 0.023783 -0.009437 3.39149 8.55446 1.85751 0.009215 -0.009228 -0.011874 6.19239 2.16514 8.85548 0.007223 0.013115 0.009654 8.42086 7.48394 12.33602 -0.005849 -0.009060 -0.020434 13.38410 13.07387 4.38901 -0.000189 0.002478 0.004420 12.26984 1.06623 10.89128 0.015555 -0.002793 -0.009182 6.70832 5.66442 4.90124 -0.002725 -0.035883 -0.008512 3.74247 9.71900 9.46398 0.012303 -0.022075 -0.000787 12.04174 5.06381 7.33656 0.014033 -0.003790 -0.014213 9.30591 10.61634 4.68460 0.017809 -0.007994 -0.046923 3.80324 11.18082 6.72759 0.008853 0.025006 -0.011519 12.20903 4.87920 12.13102 -0.002072 0.003968 0.008906 12.53784 8.99415 10.08313 0.001405 0.018580 -0.013743 3.08914 6.31210 2.48951 -0.001036 0.019040 -0.011930 3.31887 10.54114 0.60440 0.007685 -0.012531 0.007080 12.26098 11.52811 12.63333 0.001586 -0.002023 0.028785 7.75141 1.06546 10.22708 0.001127 -0.000778 0.007253 4.82222 3.84094 7.96750 0.011055 0.013040 0.016609 9.77009 5.79057 13.27693 -0.010134 -0.006180 -0.012606 6.52240 8.46197 11.33819 0.001952 0.014504 0.000925 10.91485 2.79607 2.60051 -0.003258 -0.005729 -0.029075 11.94046 11.34583 5.04646 0.005281 0.017706 -0.004384 1.50689 1.25658 4.57084 0.000220 -0.002232 -0.000560 10.34371 13.37853 10.30680 0.001026 0.001287 -0.004767 2.29052 3.68377 10.97676 -0.017235 -0.003654 -0.024372 1.22090 1.00571 10.82973 -0.005822 -0.029698 -0.006871 4.69462 4.46502 5.11785 0.017571 0.016272 -0.001431 8.17793 7.46977 4.89051 0.001444 0.006258 0.005746 2.00522 8.14646 9.14967 0.047026 0.008776 -0.014304 5.91082 10.65568 9.36053 -0.005243 0.006577 0.008721 6.24763 1.44746 3.14879 0.008764 -0.015984 -0.023227 10.53164 5.69368 9.01803 -0.004005 0.010254 -0.001542 13.03442 4.93011 5.20535 0.003205 -0.006299 -0.014079 8.77660 10.91797 6.95178 0.012650 -0.017969 -0.008858 10.24111 9.73194 2.73043 0.002366 -0.002779 -0.010825 1.35684 9.93869 11.91603 -0.002240 -0.003519 -0.002969 1.05578 5.30778 0.50729 0.000185 -0.008693 0.010460 5.23187 10.42150 2.41782 0.007081 0.008120 -0.002342 5.40220 11.69288 4.54676 0.006395 0.004152 0.000794 2.21755 9.31145 6.20607 -0.005616 -0.000624 -0.005258 2.05996 8.02924 4.08125 -0.003928 -0.002554 -0.004679 6.51641 11.65055 6.72469 0.007653 -0.010735 -0.006698 7.53244 0.10572 7.74245 0.015326 -0.008703 0.000980 3.61842 1.74400 8.50572 0.007851 -0.011480 -0.003647 2.59588 13.23478 7.49263 -0.002707 0.012075 -0.000344 5.40286 6.22402 9.65242 0.010600 0.006504 0.001133 8.92955 3.32928 11.88915 -0.014214 0.004873 -0.006286 10.28158 7.75205 0.77452 0.000888 0.003460 0.002000 12.01875 9.49589 0.85694 0.010293 -0.000651 0.016666 10.17725 11.51702 11.00583 0.004454 0.009556 -0.016012 8.44619 9.76369 10.88659 0.004308 0.001282 -0.004038 1.24916 11.88743 0.10571 0.012865 -0.006682 -0.009312 1.80864 12.58069 2.42615 0.008442 -0.000558 -0.000000 11.07480 13.13561 3.23832 0.006315 -0.004153 -0.009049 10.51732 12.34276 0.96457 0.007604 0.003240 -0.000720 1.47191 1.83342 7.59746 -0.022993 -0.019583 0.000568 10.91662 12.29113 7.70151 -0.028033 -0.020514 -0.002356 9.79355 1.12755 11.92617 -0.004775 -0.001830 -0.007294 9.14481 1.91230 0.69496 0.003437 -0.000072 -0.008903 13.26913 2.69042 1.63608 0.001633 0.002479 0.002295 0.47218 1.85896 12.88128 0.013446 0.000672 -0.000293 8.94409 4.09917 1.17476 0.000453 -0.000238 -0.011555 7.03691 5.28266 2.22945 0.008653 -0.006824 0.003320 8.49000 4.16507 6.11970 0.002643 -0.002014 -0.000370 10.38378 2.92817 5.05479 0.006954 -0.003925 0.003775 7.24498 9.14534 7.21311 -0.003984 -0.001395 0.001961 3.12848 6.19292 7.16789 -0.003596 -0.012653 -0.006876 1.09605 10.19831 9.27648 -0.003208 0.001130 -0.001219 13.41141 12.20030 9.92140 0.002909 -0.004533 0.001103 3.57852 0.31565 11.51714 0.005241 -0.010828 -0.001286 4.74095 11.73027 11.01064 -0.016510 0.004570 -0.006215 13.25493 3.37926 11.20356 -0.003494 0.004125 0.012130 11.51557 3.44895 9.42498 -0.012045 -0.004499 0.011108 1.16730 5.02402 6.90064 -0.005561 -0.011876 0.016045 2.91621 4.38971 8.53100 0.004000 -0.003579 -0.004396 11.81727 7.32767 3.72532 -0.000419 -0.008700 0.009390 9.74172 8.45876 8.23132 -0.000932 -0.002583 -0.000265 7.79740 10.69342 2.46712 -0.007797 0.016391 -0.002510 6.39230 12.60285 1.73902 -0.002119 0.003949 -0.000540 7.89209 1.41990 5.01312 0.001034 0.011242 0.006711 9.30477 13.03926 5.75064 -0.017268 0.002118 -0.019234 4.05956 2.72521 3.06834 -0.001338 0.005297 0.016231 2.85774 3.47208 1.00945 -0.000319 -0.002922 0.001744 5.84622 1.52206 12.05377 -0.005986 -0.006607 0.005821 7.06633 0.84385 0.60827 0.000374 -0.003818 0.002960 11.29970 6.63193 10.35552 0.013164 0.001599 0.009198 3.73714 2.87110 12.23317 -0.007406 0.001994 -0.007850 ----------------------------------------------------------------------------------- total drift: -0.015807 -0.034495 0.044041 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6462430254 eV energy without entropy= -1428.6942985364 energy(sigma->0) = -1428.66226153 d Force =-0.3621784E-05[-0.428E-03, 0.421E-03] d Energy = 0.1509053E-03-0.155E-03 d Force = 0.2913693E+00[ 0.298E+00, 0.285E+00] d Ewald = 0.2913700E+00-0.748E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4536963E-03 (-0.3537429E-01) number of electron 692.0000098 magnetization augmentation part 29.5069927 magnetization free energy = -0.142864578980E+04 energy without entropy= -0.142869387582E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 2) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.5547428E-03 (-0.7218583E-03) number of electron 692.0000098 magnetization augmentation part 29.5068183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9822 0.9822 free energy = -0.142864634454E+04 energy without entropy= -0.142869444126E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.4301833E-04 (-0.1802530E-04) number of electron 692.0000098 magnetization augmentation part 29.5068941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4984 0.9854 2.0114 free energy = -0.142864630152E+04 energy without entropy= -0.142869435047E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.2836830E-05 (-0.8684209E-05) number of electron 692.0000098 magnetization augmentation part 29.5068941 magnetization free energy = -0.142864629868E+04 energy without entropy= -0.142869441601E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1526 2 -55.2480 3 -55.2652 4 -57.1728 5 -55.1110 6 -55.3152 7 -55.3320 8 -55.2169 9 -57.2566 10 -57.2755 11 -55.3667 12 -54.4518 13 -54.3312 14 -55.8813 15 -54.3828 16 -54.5006 17 -55.6881 18 -54.2676 19 -54.3687 20 -55.4123 21 -54.4216 22 -54.2610 23 -57.4326 24 -55.5420 25 -55.5372 26 -57.4722 27 -55.4393 28 -55.5454 29 -55.5150 30 -55.3626 31 -57.4120 32 -57.4541 33 -55.3240 34 -54.1331 35 -54.0810 36 -55.4429 37 -53.8927 38 -54.1526 39 -55.5863 40 -54.1539 41 -54.3222 42 -55.2700 43 -54.2841 44 -54.1440 45 -57.3200 46 -55.3481 47 -55.4280 48 -57.3129 49 -55.2967 50 -55.4979 51 -55.2713 52 -55.2176 53 -56.9552 54 -57.5100 55 -55.3824 56 -54.2141 57 -54.3037 58 -55.7113 59 -54.1872 60 -54.2837 61 -55.9892 62 -54.3987 63 -54.5721 64 -55.4145 65 -54.6740 66 -54.5156 67 -57.2303 68 -55.4054 69 -55.4008 70 -57.2888 71 -55.2408 72 -55.3436 73 -55.3967 74 -55.3266 75 -57.3351 76 -57.1795 77 -55.3254 78 -54.1890 79 -54.2416 80 -55.7643 81 -54.1514 82 -54.2010 83 -56.4642 84 -55.0534 85 -55.0437 86 -56.0599 87 -55.1958 88 -54.6346 89 -57.8844 90 -55.6147 91 -55.6195 92 -57.7310 93 -55.4262 94 -55.4540 95 -55.4363 96 -55.4148 97 -57.3588 98 -57.3064 99 -55.4538 100 -54.5545 101 -54.4394 102 -55.8763 103 -54.3263 104 -54.5318 105 -55.4711 106 -53.7997 107 -53.8612 108 -53.6575 109 -53.9867 110 -54.0581 111 -70.2699 112 -70.6372 113 -70.9138 114 -70.8766 115 -70.6997 116 -70.5727 117 -70.6044 118 -70.7059 119 -71.1969 120 -70.8064 121 -77.2703 122 -75.8431 123 -75.8197 124 -75.9580 125 -76.0113 126 -76.8735 127 -76.1055 128 -76.1936 129 -76.1528 130 -76.1603 131 -77.3014 132 -76.0984 133 -75.9488 134 -75.5386 135 -75.7604 136 -77.1997 137 -75.8615 138 -76.0210 139 -76.0194 140 -75.8867 141 -77.1381 142 -76.7036 143 -76.4571 144 -76.0708 145 -75.9981 146 -37.9698 147 -38.1266 148 -37.6386 149 -37.6434 150 -37.7659 151 -37.7806 152 -37.4820 153 -37.5241 154 -37.7561 155 -37.6613 156 -38.4109 157 -38.2187 158 -37.2929 159 -37.4177 160 -36.9731 161 -37.2937 162 -37.3466 163 -37.4357 164 -37.5860 165 -37.4509 166 -38.2972 167 -38.1419 168 -37.2468 169 -37.7231 170 -37.4175 171 -37.4468 172 -37.6382 173 -37.7291 174 -38.0354 175 -37.8701 176 -38.1774 177 -38.2749 178 -37.2832 179 -37.6874 180 -37.3816 181 -37.2116 182 -37.8916 183 -38.1234 184 -38.1902 185 -37.7505 186 -38.3395 187 -38.3689 188 -37.7132 189 -37.7535 190 -37.6129 191 -37.8200 192 -36.8973 193 -37.0540 194 -37.3368 195 -37.5835 196 -39.8409 197 -36.8142 E-fermi : -0.4004 XC(G=0): -7.3468 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9940 2.00000 2 -22.6722 2.00000 3 -22.6623 2.00000 4 -22.6292 2.00000 5 -22.6081 2.00000 6 -22.5774 2.00000 7 -22.5513 2.00000 8 -22.5388 2.00000 9 -22.4729 2.00000 10 -22.4472 2.00000 11 -22.4093 2.00000 12 -22.3988 2.00000 13 -22.3522 2.00000 14 -22.2909 2.00000 15 -22.2248 2.00000 16 -22.1052 2.00000 17 -22.0901 2.00000 18 -21.9836 2.00000 19 -21.9350 2.00000 20 -21.9036 2.00000 21 -21.8831 2.00000 22 -21.8635 2.00000 23 -21.7986 2.00000 24 -21.7425 2.00000 25 -21.4918 2.00000 26 -20.2776 2.00000 27 -19.9566 2.00000 28 -19.8889 2.00000 29 -19.8791 2.00000 30 -19.7756 2.00000 31 -19.7474 2.00000 32 -19.7326 2.00000 33 -19.6931 2.00000 34 -19.6524 2.00000 35 -19.3808 2.00000 36 -18.1681 2.00000 37 -18.1057 2.00000 38 -17.9787 2.00000 39 -17.9333 2.00000 40 -17.7610 2.00000 41 -17.2856 2.00000 42 -17.1354 2.00000 43 -17.1198 2.00000 44 -16.9789 2.00000 45 -16.9081 2.00000 46 -16.8508 2.00000 47 -16.7673 2.00000 48 -16.6904 2.00000 49 -16.5937 2.00000 50 -16.4012 2.00000 51 -16.0245 2.00000 52 -15.9582 2.00000 53 -15.8619 2.00000 54 -15.7562 2.00000 55 -15.6285 2.00000 56 -15.3660 2.00000 57 -15.2787 2.00000 58 -15.2557 2.00000 59 -15.0704 2.00000 60 -15.0177 2.00000 61 -14.9970 2.00000 62 -14.7851 2.00000 63 -14.7542 2.00000 64 -14.7255 2.00000 65 -14.4251 2.00000 66 -14.3395 2.00000 67 -14.2908 2.00000 68 -14.2275 2.00000 69 -14.1985 2.00000 70 -14.1783 2.00000 71 -14.0922 2.00000 72 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-0.000187 0.003205 6.24640 1.44668 3.14846 0.009239 -0.009229 -0.014379 10.53135 5.69414 9.01775 -0.001541 0.006411 -0.000341 13.03505 4.93079 5.20544 -0.005578 -0.003309 -0.005488 8.77643 10.91826 6.95133 0.004596 -0.007951 0.004094 10.24143 9.73197 2.73021 0.000059 -0.002890 -0.000364 1.35668 9.93927 11.91629 -0.002636 -0.000567 -0.004741 1.05575 5.30765 0.50574 -0.000142 -0.006114 0.009197 5.23155 10.42110 2.41721 0.006878 0.007359 -0.001177 5.40194 11.69270 4.54597 0.008529 0.006464 0.001209 2.21815 9.31061 6.20611 -0.008870 -0.001086 0.000036 2.06046 8.02800 4.08137 -0.000837 0.002008 -0.002936 6.51597 11.65051 6.72415 0.007336 -0.008673 -0.005242 7.53189 0.10529 7.74211 0.010315 -0.007318 0.001206 3.61766 1.74307 8.50594 0.005760 -0.008237 -0.002774 2.59534 13.23447 7.49226 -0.003771 0.009264 -0.000222 5.40214 6.22395 9.65334 0.009787 0.003546 0.000156 8.93016 3.32875 11.88757 -0.014027 0.006848 -0.004293 10.28175 7.75092 0.77411 0.000989 0.004670 0.001302 12.01894 9.49456 0.85673 0.009128 0.000416 0.014237 10.17576 11.51750 11.00748 0.004700 0.005203 -0.013712 8.44449 9.76404 10.88833 0.005151 0.001179 -0.004824 1.24832 11.88738 0.10548 0.012690 -0.005575 -0.008378 1.80852 12.58083 2.42559 0.006618 -0.000435 -0.000185 11.07484 13.13549 3.23869 0.004286 -0.002901 -0.006289 10.51678 12.34225 0.96546 0.003707 0.003323 -0.002147 1.47160 1.83394 7.59765 -0.012225 -0.012447 -0.000325 10.91712 12.29060 7.70179 -0.018248 -0.012451 -0.001871 9.79433 1.12690 11.92668 -0.003411 -0.000055 -0.005759 9.14548 1.91199 0.69501 0.000285 0.000343 -0.006324 13.26944 2.69070 1.63642 0.003289 0.002901 0.003025 0.47299 1.85914 12.88177 0.010869 0.000951 -0.000438 8.94474 4.09904 1.17516 0.000172 0.000346 -0.014942 7.03758 5.28232 2.22966 0.005598 -0.004417 0.002492 8.49033 4.16484 6.12003 0.002062 -0.001646 0.001480 10.38416 2.92801 5.05520 0.007551 -0.004334 0.004126 7.24546 9.14580 7.21349 -0.005490 -0.004822 0.000146 3.12934 6.19264 7.16814 -0.002004 -0.008020 -0.005116 1.09687 10.19902 9.27647 -0.002884 0.001452 -0.000013 13.41200 12.20047 9.92135 0.003671 -0.003971 0.001460 3.57908 0.31618 11.51712 0.004726 -0.010677 -0.000500 4.74138 11.73094 11.01091 -0.009822 0.002463 -0.004195 13.25383 3.37918 11.20369 -0.000510 0.002093 0.004913 11.51518 3.44843 9.42434 -0.011094 -0.003351 0.010400 1.16744 5.02490 6.90156 -0.004018 -0.011129 0.013174 2.91598 4.39091 8.53241 0.001916 -0.004602 -0.003726 11.81766 7.32772 3.72550 0.000026 -0.007174 0.004635 9.74153 8.45929 8.23111 0.000306 -0.003170 -0.002042 7.79724 10.69372 2.46674 -0.006179 0.012513 -0.002440 6.39156 12.60233 1.73865 -0.001252 0.003470 -0.000433 7.89094 1.41989 5.01280 0.001376 0.007423 0.004205 9.30426 13.03979 5.75003 -0.008926 0.002893 -0.008509 4.05818 2.72402 3.06763 -0.000857 0.005947 0.015110 2.85738 3.47149 1.00822 0.000550 -0.002364 0.002148 5.84754 1.52263 12.05388 -0.006531 -0.005228 0.005304 7.06648 0.84411 0.60891 0.003395 -0.005118 0.001573 11.29898 6.63317 10.35531 0.014628 0.001766 0.009953 3.73855 2.87201 12.23221 -0.006353 0.000590 -0.004030 ----------------------------------------------------------------------------------- total drift: -0.035174 -0.046850 0.017649 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6462986834 eV energy without entropy= -1428.6944160126 energy(sigma->0) = -1428.66233779 d Force = 0.3189017E-05[-0.210E-03, 0.216E-03] d Energy = 0.5565794E-04-0.525E-04 d Force =-0.1486312E+00[-0.147E+00,-0.150E+00] d Ewald =-0.1486310E+00-0.167E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1255781E-03 (-0.8798178E-02) number of electron 692.0000097 magnetization augmentation part 29.5064581 magnetization free energy = -0.142864617594E+04 energy without entropy= -0.142869418713E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 2) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.1398142E-03 (-0.1806100E-03) number of electron 692.0000097 magnetization augmentation part 29.5065257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9733 0.9733 free energy = -0.142864631576E+04 energy without entropy= -0.142869433176E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 3) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1148857E-04 (-0.4207796E-05) number of electron 692.0000097 magnetization augmentation part 29.5064780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5169 0.9906 2.0433 free energy = -0.142864630427E+04 energy without entropy= -0.142869432439E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 4) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.1080029E-05 (-0.2050700E-05) number of electron 692.0000097 magnetization augmentation part 29.5064780 magnetization free energy = -0.142864630319E+04 energy without entropy= -0.142869427639E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1516 2 -55.2478 3 -55.2652 4 -57.1736 5 -55.1112 6 -55.3151 7 -55.3321 8 -55.2164 9 -57.2572 10 -57.2757 11 -55.3672 12 -54.4522 13 -54.3315 14 -55.8812 15 -54.3833 16 -54.5010 17 -55.6883 18 -54.2680 19 -54.3687 20 -55.4126 21 -54.4220 22 -54.2617 23 -57.4322 24 -55.5422 25 -55.5375 26 -57.4726 27 -55.4398 28 -55.5461 29 -55.5158 30 -55.3629 31 -57.4124 32 -57.4539 33 -55.3250 34 -54.1337 35 -54.0819 36 -55.4441 37 -53.8931 38 -54.1532 39 -55.5872 40 -54.1545 41 -54.3224 42 -55.2708 43 -54.2849 44 -54.1452 45 -57.3200 46 -55.3483 47 -55.4283 48 -57.3133 49 -55.2969 50 -55.4982 51 -55.2718 52 -55.2175 53 -56.9558 54 -57.5108 55 -55.3826 56 -54.2139 57 -54.3037 58 -55.7118 59 -54.1877 60 -54.2839 61 -55.9893 62 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142 -76.7026 143 -76.4570 144 -76.0692 145 -75.9997 146 -37.9694 147 -38.1272 148 -37.6391 149 -37.6431 150 -37.7652 151 -37.7817 152 -37.4822 153 -37.5245 154 -37.7554 155 -37.6613 156 -38.4110 157 -38.2187 158 -37.2932 159 -37.4182 160 -36.9743 161 -37.2940 162 -37.3467 163 -37.4359 164 -37.5857 165 -37.4505 166 -38.2953 167 -38.1434 168 -37.2471 169 -37.7225 170 -37.4173 171 -37.4471 172 -37.6378 173 -37.7284 174 -38.0348 175 -37.8698 176 -38.1778 177 -38.2756 178 -37.2834 179 -37.6874 180 -37.3814 181 -37.2107 182 -37.8926 183 -38.1233 184 -38.1899 185 -37.7509 186 -38.3390 187 -38.3693 188 -37.7128 189 -37.7530 190 -37.6133 191 -37.8177 192 -36.8968 193 -37.0538 194 -37.3364 195 -37.5824 196 -39.8408 197 -36.8137 E-fermi : -0.3999 XC(G=0): -7.3468 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9936 2.00000 2 -22.6725 2.00000 3 -22.6604 2.00000 4 -22.6290 2.00000 5 -22.6094 2.00000 6 -22.5774 2.00000 7 -22.5468 2.00000 8 -22.5378 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3802.31431 176.35899 -2944.15055 -164.41784 2241.10343 1150.19854 Hartree 6032.93892 9719.50105 6536.56443 -296.39820 1143.25954 227.98905 E(xc) -2772.63259 -2774.21410 -2772.01846 1.02517 5.74891 4.94262 Local -10864.92339-18616.34700-12278.67247 488.24499 -3314.26469 -1297.25612 n-local -1259.65844 -1258.64661 -1257.94661 -8.23948 0.18906 -5.23574 augment 137.10437 139.38113 140.79073 -0.36837 2.31157 0.19419 Kinetic 11613.24973 11701.53228 11660.51356 -17.60527 -79.68253 -76.39372 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4213354 -16.6198759 -19.1049900 2.2410016 -1.3347149 4.4388187 in kB -13.3184711 -10.8392195 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0.002521 -0.014011 4.05887 2.72462 3.06798 -0.001299 0.005594 0.015762 2.85756 3.47178 1.00883 -0.000013 -0.002697 0.001911 5.84688 1.52234 12.05383 -0.006127 -0.005910 0.005420 7.06640 0.84398 0.60859 0.002222 -0.004593 0.002191 11.29934 6.63255 10.35542 0.013628 0.001731 0.009431 3.73785 2.87156 12.23269 -0.007120 0.001500 -0.006454 ----------------------------------------------------------------------------------- total drift: -0.016919 -0.034743 0.039274 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6463031877 eV energy without entropy= -1428.6942763882 energy(sigma->0) = -1428.66229425 d Force = 0.2495491E-04[-0.549E-04, 0.105E-03] d Energy = 0.4504363E-05 0.205E-04 d Force = 0.7388238E-01[ 0.743E-01, 0.734E-01] d Ewald = 0.7388207E-01 0.306E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2001637E-03 (-0.1126470E-01) number of electron 692.0000097 magnetization augmentation part 29.5061967 magnetization free energy = -0.142864650443E+04 energy without entropy= -0.142869448506E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 2) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1841368E-03 (-0.2330518E-03) number of electron 692.0000097 magnetization augmentation part 29.5064470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9816 0.9816 free energy = -0.142864668857E+04 energy without entropy= -0.142869467302E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 3) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.1198611E-04 (-0.5484685E-05) number of electron 692.0000097 magnetization augmentation part 29.5063814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5233 0.9628 2.0837 free energy = -0.142864667658E+04 energy without entropy= -0.142869466809E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 4) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.3663299E-06 (-0.2996939E-05) number of electron 692.0000097 magnetization augmentation part 29.5063814 magnetization free energy = -0.142864667695E+04 energy without entropy= -0.142869463019E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1522 2 -55.2479 3 -55.2654 4 -57.1737 5 -55.1115 6 -55.3152 7 -55.3322 8 -55.2167 9 -57.2573 10 -57.2756 11 -55.3677 12 -54.4527 13 -54.3319 14 -55.8814 15 -54.3838 16 -54.5013 17 -55.6882 18 -54.2681 19 -54.3687 20 -55.4126 21 -54.4219 22 -54.2618 23 -57.4321 24 -55.5424 25 -55.5374 26 -57.4732 27 -55.4397 28 -55.5464 29 -55.5158 30 -55.3626 31 -57.4129 32 -57.4537 33 -55.3251 34 -54.1341 35 -54.0822 36 -55.4441 37 -53.8934 38 -54.1535 39 -55.5866 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-76.43688 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4657101 -16.6056845 -19.1238825 2.2332492 -1.3145125 4.4487450 in kB -13.3474116 -10.8299641 -12.4722929 1.4564897 -0.8573042 2.9014009 external PRESSURE = -12.2165562 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.008098 -0.008261 -0.007441 10.56022 1.49986 12.60298 0.000560 0.005473 0.008801 10.19344 1.94861 0.40026 0.000594 0.001844 0.018502 11.16424 2.41381 1.28923 0.002598 0.005625 0.004488 12.51074 2.37438 0.91805 -0.016975 -0.002561 0.007595 12.88470 1.90203 13.13379 -0.004281 -0.001612 -0.003578 9.76870 3.41371 3.05006 0.001561 -0.012257 -0.011626 8.81836 4.06118 2.25320 -0.002327 0.008105 -0.005550 7.75543 4.74517 2.85064 -0.015667 0.003678 0.011680 7.62989 4.78500 4.23822 0.004011 0.012608 -0.003220 8.57627 4.12001 5.03158 -0.029465 0.013158 -0.000138 9.63309 3.43421 4.44626 -0.000752 0.006137 0.011736 5.39547 5.41222 5.40828 -0.006397 -0.002493 -0.003911 5.11863 6.55448 6.35501 0.007136 -0.011713 -0.012398 6.22882 7.40804 6.34508 -0.012281 0.004693 0.003896 7.17710 6.91517 5.32357 0.000948 -0.015589 -0.020175 6.37145 8.49362 7.20578 0.008075 -0.000835 -0.003563 5.29941 8.70578 8.06033 -0.006302 0.014620 0.026741 4.14648 7.91925 8.02440 -0.005264 -0.019841 -0.016466 4.02416 6.80983 7.18236 -0.004694 0.038305 0.019566 3.14334 8.54759 8.93227 -0.019908 -0.010976 0.008400 5.09950 9.81186 9.02782 0.003763 -0.023933 -0.027391 3.03875 10.84264 9.99886 -0.010232 0.005423 0.001710 1.67434 10.99937 9.73008 -0.008726 0.035113 0.015176 1.01016 12.17280 10.08133 -0.008074 -0.000214 -0.003646 1.71683 13.25268 10.62030 -0.006988 -0.030746 -0.010856 3.04694 13.05153 11.00404 0.004144 0.006817 0.006630 3.70057 11.85200 10.72009 0.004964 0.007741 0.012669 1.50843 3.63303 10.02043 0.010308 0.001553 0.003257 0.10166 3.07409 10.19115 0.012913 -0.034026 0.001552 12.57144 3.60938 9.21285 -0.001600 0.009868 -0.011188 12.96284 4.32499 8.13249 0.015419 0.012232 -0.008628 0.90025 4.54168 7.84193 -0.000027 -0.005336 -0.010948 1.86370 4.18256 8.72087 -0.016104 -0.000173 -0.012401 11.07999 5.90217 7.93684 0.009767 -0.025080 0.008343 10.87244 7.03112 7.02475 -0.000106 0.000066 -0.015248 11.51254 6.74625 5.80935 -0.005983 0.017087 -0.012598 12.29307 5.49679 5.98848 -0.000597 -0.012745 0.030824 11.38739 7.57495 4.69678 -0.015000 0.011012 -0.008977 10.63075 8.72243 4.91467 0.008783 -0.014535 0.003390 10.10995 9.05245 6.16780 0.000891 -0.009942 0.007559 10.19020 8.21412 7.26806 -0.002244 0.011088 -0.001176 9.33215 10.30060 6.04586 -0.014092 0.013764 0.021758 10.09802 9.70862 3.93788 -0.004172 0.001532 0.021157 8.61981 11.73968 4.16416 -0.007902 0.015776 0.023508 7.82691 11.63373 3.01776 0.000614 0.005939 0.001254 7.04582 12.71328 2.60291 -0.005468 -0.009894 -0.010290 7.05987 0.36396 3.34691 -0.022737 0.019496 -0.034581 7.89695 0.48233 4.46158 0.007213 -0.010211 0.014980 8.67586 12.95117 4.86622 0.025491 -0.007411 0.016052 5.60827 1.72827 1.95256 -0.005867 -0.004660 0.008127 4.42739 2.46725 2.07454 0.030203 -0.005508 -0.013705 3.76918 2.87877 0.91824 0.005686 -0.003159 0.009410 4.26870 2.54735 13.12562 0.010460 -0.010399 0.015526 5.44570 1.80450 13.02789 -0.018277 0.007107 0.007887 6.13446 1.40017 0.70054 -0.000758 0.012183 0.011165 12.08156 6.89103 10.96678 0.001983 0.016363 -0.005342 3.39152 8.55446 1.85748 0.009711 -0.006951 -0.008337 6.19245 2.16521 8.85554 0.006032 0.008249 0.006293 8.42085 7.48393 12.33595 -0.002948 -0.005824 -0.017566 13.38409 13.07386 4.38901 -0.000203 0.001626 0.003682 12.26988 1.06625 10.89122 0.011838 -0.003099 -0.008100 6.70827 5.66429 4.90120 -0.002259 -0.028274 -0.006312 3.74249 9.71889 9.46394 0.008606 -0.017873 0.001269 12.04177 5.06377 7.33650 0.013547 -0.004757 -0.010549 9.30596 10.61629 4.68448 0.014977 -0.005717 -0.036859 3.80329 11.18091 6.72760 0.007337 0.019972 -0.014219 12.20906 4.87917 12.13110 -0.004261 0.002916 0.007235 12.53788 8.99415 10.08308 0.003668 0.007144 -0.003181 3.08914 6.31219 2.48953 0.000060 0.012021 -0.007677 3.31891 10.54111 0.60440 0.008235 -0.007835 0.006112 12.26105 11.52816 12.63340 -0.000496 -0.004776 0.025103 7.75136 1.06545 10.22719 0.001582 -0.002183 0.005932 4.82233 3.84100 7.96750 0.007476 0.012525 0.013427 9.77007 5.79060 13.27691 -0.010589 -0.005236 -0.012773 6.52247 8.46206 11.33816 0.005755 0.007129 0.002502 10.91481 2.79606 2.60039 -0.001837 -0.005240 -0.022273 11.94046 11.34586 5.04645 0.003225 0.013323 -0.005436 1.50688 1.25655 4.57083 0.000077 -0.001752 0.000589 10.34366 13.37856 10.30676 0.006517 0.003099 -0.003590 2.29051 3.68367 10.97658 -0.007193 -0.001217 -0.009823 1.22086 1.00558 10.82973 -0.005737 -0.027446 -0.007555 4.69465 4.46508 5.11781 0.012271 0.009541 -0.002494 8.17795 7.46979 4.89054 0.000232 0.004824 0.004760 2.00532 8.14646 9.14963 0.032696 0.005123 -0.010383 5.91074 10.65569 9.36053 -0.006068 0.003080 0.007011 6.24774 1.44745 3.14872 0.004824 -0.014101 -0.024470 10.53165 5.69370 9.01804 -0.004049 0.009080 -0.000268 13.03438 4.93005 5.20531 0.000184 -0.003432 -0.009079 8.77665 10.91790 6.95180 0.007771 -0.012034 -0.003354 10.24110 9.73192 2.73042 0.002324 -0.003947 -0.004017 1.35684 9.93865 11.91600 -0.001832 -0.003857 -0.002493 1.05579 5.30775 0.50743 0.000122 -0.005952 0.008831 5.23192 10.42156 2.41785 0.006479 0.007921 -0.001370 5.40225 11.69292 4.54681 0.004784 0.002525 0.000768 2.21748 9.31150 6.20606 -0.005550 -0.000189 -0.004492 2.05992 8.02932 4.08122 -0.003960 -0.001996 -0.003791 6.51647 11.65051 6.72470 0.004782 -0.006161 -0.004663 7.53253 0.10571 7.74247 0.011303 -0.009071 0.000602 3.61849 1.74401 8.50569 0.005242 -0.008298 -0.001947 2.59589 13.23484 7.49266 -0.004693 0.011344 -0.000471 5.40294 6.22404 9.65236 0.010364 0.006418 0.000807 8.92945 3.32934 11.88923 -0.012772 0.004012 -0.005222 10.28157 7.75213 0.77455 0.000819 0.004513 0.001325 12.01878 9.49598 0.85702 0.008626 -0.000200 0.014578 10.17736 11.51702 11.00566 0.004743 0.007374 -0.014148 8.44631 9.76367 10.88646 0.004656 0.001007 -0.003667 1.24927 11.88741 0.10568 0.009269 -0.005270 -0.006023 1.80868 12.58067 2.42618 0.005409 -0.000750 -0.001107 11.07482 13.13560 3.23827 0.006142 -0.004105 -0.008917 10.51737 12.34281 0.96451 0.006126 0.003040 -0.001188 1.47186 1.83332 7.59744 -0.016649 -0.014658 0.000289 10.91649 12.29109 7.70149 -0.018987 -0.013171 -0.002294 9.79349 1.12758 11.92611 -0.003380 -0.001025 -0.005671 9.14478 1.91232 0.69492 0.002727 0.000008 -0.008290 13.26912 2.69041 1.63607 0.000164 0.001983 0.001457 0.47219 1.85895 12.88125 0.011839 0.000632 0.000133 8.94405 4.09918 1.17468 -0.000021 -0.000108 -0.010206 7.03690 5.28266 2.22945 0.007104 -0.005885 0.002649 8.48999 4.16507 6.11968 0.001723 -0.001491 -0.000171 10.38379 2.92816 5.05478 0.006432 -0.003562 0.004102 7.24493 9.14530 7.21309 -0.001742 -0.000063 0.001658 3.12842 6.19290 7.16785 -0.000535 -0.009526 -0.006268 1.09599 10.19828 9.27647 -0.001444 0.004709 0.000736 13.41138 12.20027 9.92141 0.001140 -0.004367 0.000889 3.57850 0.31557 11.51713 0.006026 -0.008066 0.000052 4.74087 11.73024 11.01060 -0.013750 0.004438 -0.005259 13.25499 3.37928 11.20359 -0.002938 0.003144 0.010581 11.51555 3.44897 9.42507 -0.009906 -0.003913 0.010175 1.16727 5.02392 6.90065 -0.004588 -0.010498 0.012655 2.91624 4.38962 8.53090 0.001577 -0.003991 -0.004531 11.81725 7.32763 3.72534 -0.000763 -0.008381 0.009130 9.74173 8.45872 8.23133 -0.001424 -0.002170 0.000786 7.79738 10.69347 2.46713 -0.007437 0.015484 -0.002633 6.39234 12.60289 1.73903 -0.003211 0.002987 -0.002406 7.89217 1.41994 5.01316 0.001302 0.010356 0.006572 9.30474 13.03924 5.75062 -0.014095 0.002410 -0.015170 4.05964 2.72531 3.06845 0.001418 0.003441 0.010040 2.85776 3.47211 1.00953 0.000038 -0.003193 0.002132 5.84611 1.52200 12.05379 -0.006487 -0.006226 0.006934 7.06633 0.84381 0.60824 -0.001665 -0.002402 0.003398 11.29981 6.63186 10.35557 0.010742 0.001642 0.006983 3.73702 2.87105 12.23320 -0.005083 0.000545 -0.004477 ----------------------------------------------------------------------------------- total drift: -0.017606 -0.031162 0.043930 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6466769484 eV energy without entropy= -1428.6946301866 energy(sigma->0) = -1428.66266136 d Force = 0.3385932E-03[ 0.296E-03, 0.382E-03] d Energy = 0.3737607E-03-0.352E-04 d Force =-0.2697338E+00[-0.269E+00,-0.270E+00] d Ewald =-0.2697335E+00-0.299E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000374 1 .order -0.000339 -0.000382 -0.000296 (g-gl).g = 0.449E-02 g.g = 0.501E-02 gl.gl = 0.313E-02 g(Force) = 0.501E-02 g(Stress)= 0.000E+00 ortho =-0.487E-03 gamma = 1.43234 trial = 0.08848 opt step = 0.35394 (harmonic = 0.39302) maximal distance =0.00389192 next E = -1428.647151 (d E = -0.00085) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8723285E-03 (-0.1012579E+00) number of electron 692.0000095 magnetization augmentation part 29.5055703 magnetization free energy = -0.142864580425E+04 energy without entropy= -0.142869374519E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 2) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1651100E-02 (-0.2090639E-02) number of electron 692.0000095 magnetization augmentation part 29.5063374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9775 0.9775 free energy = -0.142864745535E+04 energy without entropy= -0.142869543892E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.1120883E-03 (-0.4975760E-04) number of electron 692.0000095 magnetization augmentation part 29.5060924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5163 0.9688 2.0637 free energy = -0.142864734326E+04 energy without entropy= -0.142869535030E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1737208E-06 (-0.2671435E-04) number of electron 692.0000095 magnetization augmentation part 29.5058522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3884 2.2907 0.9372 0.9372 free energy = -0.142864734309E+04 energy without entropy= -0.142869526185E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 5) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.2030647E-06 (-0.4699782E-05) number of electron 692.0000095 magnetization augmentation part 29.5058522 magnetization free energy = -0.142864734289E+04 energy without entropy= -0.142869535153E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1539 2 -55.2485 3 -55.2657 4 -57.1740 5 -55.1120 6 -55.3153 7 -55.3326 8 -55.2175 9 -57.2581 10 -57.2756 11 -55.3690 12 -54.4538 13 -54.3330 14 -55.8815 15 -54.3853 16 -54.5020 17 -55.6879 18 -54.2683 19 -54.3688 20 -55.4122 21 -54.4217 22 -54.2618 23 -57.4319 24 -55.5428 25 -55.5375 26 -57.4749 27 -55.4397 28 -55.5470 29 -55.5160 30 -55.3623 31 -57.4143 32 -57.4528 33 -55.3253 34 -54.1352 35 -54.0830 36 -55.4440 37 -53.8945 38 -54.1544 39 -55.5852 40 -54.1529 41 -54.3210 42 -55.2689 43 -54.2838 44 -54.1433 45 -57.3198 46 -55.3480 47 -55.4280 48 -57.3127 49 -55.2975 50 -55.4989 51 -55.2714 52 -55.2165 53 -56.9564 54 -57.5096 55 -55.3814 56 -54.2137 57 -54.3036 58 -55.7118 59 -54.1874 60 -54.2830 61 -55.9898 62 -54.3993 63 -54.5716 64 -55.4134 65 -54.6736 66 -54.5157 67 -57.2306 68 -55.4054 69 -55.4006 70 -57.2898 71 -55.2402 72 -55.3433 73 -55.3952 74 -55.3257 75 -57.3348 76 -57.1782 77 -55.3238 78 -54.1877 79 -54.2398 80 -55.7616 81 -54.1499 82 -54.2001 83 -56.4666 84 -55.0523 85 -55.0438 86 -56.0601 87 -55.1957 88 -54.6343 89 -57.8846 90 -55.6151 91 -55.6197 92 -57.7297 93 -55.4271 94 -55.4542 95 -55.4365 96 -55.4144 97 -57.3570 98 -57.3075 99 -55.4515 100 -54.5536 101 -54.4374 102 -55.8751 103 -54.3237 104 -54.5297 105 -55.4700 106 -53.7996 107 -53.8612 108 -53.6569 109 -53.9865 110 -54.0593 111 -70.2748 112 -70.6379 113 -70.9141 114 -70.8769 115 -70.6991 116 -70.5728 117 -70.6041 118 -70.7058 119 -71.1962 120 -70.8063 121 -77.2674 122 -75.8444 123 -75.8182 124 -75.9600 125 -76.0109 126 -76.8699 127 -76.1049 128 -76.1976 129 -76.1554 130 -76.1571 131 -77.3064 132 -76.0974 133 -75.9489 134 -75.5390 135 -75.7682 136 -77.1954 137 -75.8620 138 -76.0228 139 -76.0183 140 -75.8869 141 -77.1342 142 -76.7047 143 -76.4555 144 -76.0684 145 -75.9991 146 -37.9663 147 -38.1275 148 -37.6399 149 -37.6398 150 -37.7633 151 -37.7860 152 -37.4768 153 -37.5222 154 -37.7577 155 -37.6623 156 -38.4114 157 -38.2211 158 -37.2936 159 -37.4174 160 -36.9763 161 -37.2941 162 -37.3400 163 -37.4326 164 -37.5834 165 -37.4479 166 -38.2968 167 -38.1372 168 -37.2454 169 -37.7217 170 -37.4148 171 -37.4464 172 -37.6353 173 -37.7287 174 -38.0331 175 -37.8688 176 -38.1828 177 -38.2724 178 -37.2771 179 -37.6884 180 -37.3842 181 -37.2074 182 -37.8959 183 -38.1211 184 -38.1925 185 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0.004303 0.013101 5.44415 1.80351 13.02819 -0.009196 0.001589 0.010555 6.13392 1.39975 0.70065 0.014086 0.006807 0.001581 12.08234 6.88966 10.96731 0.005945 0.006818 0.005336 3.39146 8.55516 1.85794 0.015256 -0.002680 0.002382 6.19334 2.16606 8.85620 0.005576 0.004756 0.002569 8.42136 7.48462 12.33594 0.009793 0.005183 -0.013951 13.38381 13.07349 4.38890 -0.002622 -0.001517 0.004492 12.26912 1.06681 10.89051 -0.007390 -0.008663 -0.006794 6.70745 5.66422 4.90089 -0.000203 -0.013358 -0.004204 3.74160 9.71809 9.46309 -0.005265 -0.008073 0.011627 12.04149 5.06288 7.33639 0.016302 -0.009019 -0.001725 9.30587 10.61560 4.68506 0.015332 -0.005132 -0.033455 3.80397 11.18127 6.72885 0.006000 0.013679 -0.027434 12.21011 4.87814 12.13240 -0.008264 -0.002782 0.008893 12.53878 8.99248 10.08288 0.009276 -0.020650 0.018867 3.08910 6.31322 2.49132 0.001986 0.006023 0.000594 3.31907 10.54102 0.60364 0.009028 -0.006088 0.005609 12.26248 11.52926 12.63259 -0.011387 -0.021265 0.013436 7.74988 1.06556 10.22965 0.000728 -0.000276 0.008024 4.82423 3.84149 7.96607 0.001238 0.017506 0.007760 9.77067 5.79180 13.27768 -0.008721 -0.005186 -0.012188 6.52400 8.46339 11.33713 0.015498 -0.004960 0.004454 10.91401 2.79631 2.59964 -0.000267 -0.004818 -0.016251 11.94016 11.34533 5.04643 0.002592 0.014428 -0.007404 1.50683 1.25582 4.57061 0.000882 -0.001754 0.001827 10.34207 13.37945 10.30583 0.018876 0.010587 -0.006367 2.29238 3.68137 10.97407 0.030938 0.002141 0.029609 1.22004 1.00473 10.83030 -0.015276 -0.031350 -0.014993 4.69384 4.46541 5.11692 0.000580 -0.002975 -0.006230 8.17809 7.46955 4.89102 -0.011963 -0.003621 0.008291 2.00427 8.14570 9.14950 0.021019 0.000991 -0.008350 5.90945 10.65541 9.35983 -0.007061 0.003125 0.004896 6.24992 1.44856 3.14901 -0.002455 -0.008825 -0.033755 10.53210 5.69305 9.01848 -0.006250 0.008022 0.004717 13.03330 4.92887 5.20504 0.000551 -0.004979 -0.008362 8.77705 10.91725 6.95253 0.006499 -0.010792 -0.003411 10.24058 9.73183 2.73072 0.003760 -0.006641 0.002437 1.35708 9.93765 11.91552 0.000290 -0.009633 0.001777 1.05585 5.30788 0.51017 0.000419 -0.001762 0.006645 5.23255 10.42233 2.41886 0.005188 0.008701 0.000025 5.40278 11.69330 4.54816 -0.002921 -0.005395 0.000493 2.21638 9.31289 6.20597 -0.000529 0.002261 -0.010064 2.05905 8.03140 4.08097 -0.008692 -0.006490 -0.003702 6.51732 11.65045 6.72552 -0.003174 0.004516 -0.000409 7.53362 0.10632 7.74306 0.007420 -0.012051 -0.000550 3.61985 1.74545 8.50527 0.000847 -0.003340 0.001999 2.59675 13.23549 7.49329 -0.008570 0.013528 -0.000872 5.40428 6.22421 9.65082 0.011231 0.010859 0.001331 8.92826 3.33030 11.89183 -0.008811 -0.001219 -0.004719 10.28130 7.75408 0.77525 0.000638 0.006818 0.000090 12.01859 9.49823 0.85759 0.005715 -0.000188 0.012155 10.17992 11.51630 11.00269 0.005650 0.007373 -0.012710 8.44923 9.76309 10.88347 0.005224 0.000473 -0.001597 1.25084 11.88741 0.10595 -0.000429 -0.002828 0.002398 1.80898 12.58042 2.42712 -0.000815 -0.001565 -0.003963 11.07481 13.13574 3.23755 0.009119 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9.42629 -0.004687 -0.003635 0.008767 1.16698 5.02229 6.89931 -0.003848 -0.007563 0.006539 2.91666 4.38755 8.52847 -0.002140 -0.003949 -0.006333 11.81659 7.32745 3.72513 -0.002510 -0.009625 0.015869 9.74203 8.45780 8.23166 -0.004581 -0.000021 0.006802 7.79758 10.69315 2.46774 -0.008531 0.018900 -0.002836 6.39358 12.60381 1.73964 -0.006457 0.001242 -0.007203 7.89412 1.42007 5.01377 0.001784 0.013385 0.010048 9.30543 13.03839 5.75147 -0.016754 0.002089 -0.018488 4.06195 2.72738 3.06985 0.009884 -0.002958 -0.007240 2.85837 3.47307 1.01163 0.000066 -0.004548 0.002850 5.84380 1.52095 12.05366 -0.007798 -0.007157 0.011683 7.06610 0.84331 0.60719 -0.013532 0.004245 0.007081 11.30120 6.62978 10.35605 0.002498 0.001448 -0.000164 3.73454 2.86954 12.23474 0.001149 -0.002546 0.002080 ----------------------------------------------------------------------------------- total drift: -0.017304 -0.031116 0.054970 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6473428882 eV energy without entropy= -1428.6953515341 energy(sigma->0) = -1428.66334577 d Force = 0.5828707E-03[ 0.279E-03, 0.887E-03] d Energy = 0.6659397E-03-0.831E-04 d Force =-0.8026990E+00[-0.798E+00,-0.808E+00] d Ewald =-0.8027001E+00 0.106E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2596448E-03 (-0.2129343E-01) number of electron 692.0000094 magnetization augmentation part 29.5056670 magnetization free energy = -0.142864708345E+04 energy without entropy= -0.142869504974E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 2) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.3569154E-03 (-0.4427401E-03) number of electron 692.0000094 magnetization augmentation part 29.5059900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9849 0.9849 free energy = -0.142864744036E+04 energy without entropy= -0.142869544451E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.2158784E-04 (-0.1016263E-04) number of electron 692.0000094 magnetization augmentation part 29.5058894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5300 0.9639 2.0961 free energy = -0.142864741877E+04 energy without entropy= -0.142869542595E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 4) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.9466676E-06 (-0.5452945E-05) number of electron 692.0000094 magnetization augmentation part 29.5058894 magnetization free energy = -0.142864741972E+04 energy without entropy= -0.142869539238E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1547 2 -55.2489 3 -55.2659 4 -57.1740 5 -55.1124 6 -55.3155 7 -55.3329 8 -55.2179 9 -57.2586 10 -57.2758 11 -55.3695 12 -54.4543 13 -54.3334 14 -55.8816 15 -54.3859 16 -54.5024 17 -55.6874 18 -54.2681 19 -54.3686 20 -55.4120 21 -54.4214 22 -54.2615 23 -57.4316 24 -55.5429 25 -55.5374 26 -57.4756 27 -55.4397 28 -55.5473 29 -55.5161 30 -55.3621 31 -57.4151 32 -57.4526 33 -55.3259 34 -54.1357 35 -54.0837 36 -55.4449 37 -53.8953 38 -54.1549 39 -55.5854 40 -54.1529 41 -54.3208 42 -55.2690 43 -54.2837 44 -54.1432 45 -57.3199 46 -55.3480 47 -55.4280 48 -57.3125 49 -55.2977 50 -55.4993 51 -55.2715 52 -55.2162 53 -56.9570 54 -57.5092 55 -55.3819 56 -54.2141 57 -54.3039 58 -55.7125 59 -54.1877 60 -54.2832 61 -55.9902 62 -54.3996 63 -54.5716 64 -55.4132 65 -54.6734 66 -54.5157 67 -57.2308 68 -55.4054 69 -55.4004 70 -57.2898 71 -55.2398 72 -55.3432 73 -55.3947 74 -55.3255 75 -57.3347 76 -57.1774 77 -55.3228 78 -54.1871 79 -54.2390 80 -55.7603 81 -54.1488 82 -54.1992 83 -56.4674 84 -55.0520 85 -55.0440 86 -56.0603 87 -55.1959 88 -54.6344 89 -57.8852 90 -55.6152 91 -55.6197 92 -57.7296 93 -55.4272 94 -55.4541 95 -55.4364 96 -55.4143 97 -57.3566 98 -57.3074 99 -55.4504 100 -54.5532 101 -54.4364 102 -55.8741 103 -54.3227 104 -54.5291 105 -55.4690 106 -53.7993 107 -53.8612 108 -53.6561 109 -53.9862 110 -54.0592 111 -70.2763 112 -70.6381 113 -70.9142 114 -70.8775 115 -70.6992 116 -70.5738 117 -70.6039 118 -70.7056 119 -71.1963 120 -70.8060 121 -77.2665 122 -75.8445 123 -75.8178 124 -75.9606 125 -76.0111 126 -76.8693 127 -76.1049 128 -76.1987 129 -76.1558 130 -76.1561 131 -77.3087 132 -76.0970 133 -75.9490 134 -75.5385 135 -75.7712 136 -77.1939 137 -75.8621 138 -76.0234 139 -76.0175 140 -75.8871 141 -77.1316 142 -76.7052 143 -76.4551 144 -76.0680 145 -75.9991 146 -37.9651 147 -38.1280 148 -37.6401 149 -37.6387 150 -37.7627 151 -37.7874 152 -37.4747 153 -37.5215 154 -37.7584 155 -37.6625 156 -38.4114 157 -38.2219 158 -37.2935 159 -37.4174 160 -36.9772 161 -37.2941 162 -37.3379 163 -37.4315 164 -37.5825 165 -37.4471 166 -38.2973 167 -38.1350 168 -37.2451 169 -37.7216 170 -37.4139 171 -37.4462 172 -37.6345 173 -37.7289 174 -38.0325 175 -37.8684 176 -38.1843 177 -38.2713 178 -37.2748 179 -37.6888 180 -37.3847 181 -37.2058 182 -37.8971 183 -38.1204 184 -38.1935 185 -37.7497 186 -38.3346 187 -38.3727 188 -37.7110 189 -37.7520 190 -37.6139 191 -37.8131 192 -36.8864 193 -37.0564 194 -37.3342 195 -37.5756 196 -39.8493 197 -36.8083 E-fermi : -0.3998 XC(G=0): -7.3469 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9962 2.00000 2 -22.6622 2.00000 3 -22.6530 2.00000 4 -22.6320 2.00000 5 -22.6189 2.00000 6 -22.5771 2.00000 7 -22.5439 2.00000 8 -22.5363 2.00000 9 -22.4735 2.00000 10 -22.4461 2.00000 11 -22.4112 2.00000 12 -22.3981 2.00000 13 -22.3528 2.00000 14 -22.2872 2.00000 15 -22.2246 2.00000 16 -22.1078 2.00000 17 -22.0882 2.00000 18 -21.9817 2.00000 19 -21.9345 2.00000 20 -21.9061 2.00000 21 -21.8835 2.00000 22 -21.8662 2.00000 23 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-162.03732 2239.72963 1153.65033 Hartree 6029.96386 9719.76716 6540.79588 -295.13470 1142.38902 229.76304 E(xc) -2772.62716 -2774.19916 -2771.97484 1.02992 5.74578 4.95000 Local -10855.90184-18616.29973-12290.78064 484.72761 -3312.06983 -1302.19232 n-local -1259.58710 -1258.59238 -1257.95398 -8.24343 0.19196 -5.24692 augment 137.11416 139.37871 140.78321 -0.37363 2.31538 0.18504 Kinetic 11613.45149 11701.51524 11659.93786 -17.78314 -79.52188 -76.62684 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6658990 -16.5530998 -19.2157566 2.1853088 -1.2199368 4.4823268 in kB -13.4779716 -10.7956692 -12.5322117 1.4252238 -0.7956235 2.9233025 external PRESSURE = -12.2686175 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal 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12.23544 0.003799 -0.003756 0.004469 ----------------------------------------------------------------------------------- total drift: -0.024481 -0.033473 0.056912 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6474197207 eV energy without entropy= -1428.6953923794 energy(sigma->0) = -1428.66341061 d Force = 0.2390426E-04[-0.800E-04, 0.128E-03] d Energy = 0.7683251E-04-0.529E-04 d Force =-0.3647668E+00[-0.364E+00,-0.366E+00] d Ewald =-0.3647661E+00-0.702E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2656966E-03 (-0.2456938E-01) number of electron 692.0000093 magnetization augmentation part 29.5059326 magnetization free energy = -0.142864768447E+04 energy without entropy= -0.142869567387E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.4047786E-03 (-0.5109574E-03) number of electron 692.0000093 magnetization augmentation part 29.5061788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9723 0.9723 free energy = -0.142864808925E+04 energy without entropy= -0.142869610016E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.2716949E-04 (-0.1279736E-04) number of electron 692.0000093 magnetization augmentation part 29.5061574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4993 0.9707 2.0279 free energy = -0.142864806208E+04 energy without entropy= -0.142869608520E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 4) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.3515743E-06 (-0.6725593E-05) number of electron 692.0000093 magnetization augmentation part 29.5061574 magnetization free energy = -0.142864806173E+04 energy without entropy= -0.142869604414E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1551 2 -55.2489 3 -55.2657 4 -57.1731 5 -55.1124 6 -55.3158 7 -55.3332 8 -55.2184 9 -57.2581 10 -57.2758 11 -55.3693 12 -54.4544 13 -54.3332 14 -55.8824 15 -54.3857 16 -54.5025 17 -55.6881 18 -54.2687 19 -54.3694 20 -55.4123 21 -54.4217 22 -54.2621 23 -57.4323 24 -55.5424 25 -55.5370 26 -57.4757 27 -55.4393 28 -55.5468 29 -55.5157 30 -55.3617 31 -57.4144 32 -57.4525 33 -55.3255 34 -54.1355 35 -54.0833 36 -55.4451 37 -53.8955 38 -54.1549 39 -55.5858 40 -54.1530 41 -54.3207 42 -55.2691 43 -54.2835 44 -54.1430 45 -57.3200 46 -55.3480 47 -55.4279 48 -57.3123 49 -55.2979 50 -55.4994 51 -55.2713 52 -55.2163 53 -56.9568 54 -57.5098 55 -55.3815 56 -54.2140 57 -54.3034 58 -55.7122 59 -54.1871 60 -54.2828 61 -55.9904 62 -54.3997 63 -54.5713 64 -55.4131 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ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.424 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575 total augmentation occupancy for first ion, spin component: 1 9.123 -4.356 -0.455 -0.035 -0.308 -0.106 -0.004 -0.069 -4.356 2.231 0.288 0.055 0.236 0.067 0.003 0.045 -0.455 0.288 1.889 -0.198 0.245 0.204 -0.039 0.034 -0.035 0.055 -0.198 1.401 0.210 -0.039 0.119 0.028 -0.308 0.236 0.245 0.210 1.521 0.034 0.028 0.130 -0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.034 0.028 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3810.13466 175.94164 -2933.66849 -161.37987 2239.57126 1154.23578 Hartree 6029.38818 9719.85995 6542.03096 -294.81835 1142.22915 230.23077 E(xc) -2772.63456 -2774.20522 -2771.97319 1.03139 5.74558 4.95114 Local -10854.16336-18616.28243-12294.08795 483.79240 -3311.73572 -1303.26032 n-local -1259.58065 -1258.61041 -1257.96212 -8.24622 0.19044 -5.24008 augment 137.11634 139.37988 140.78362 -0.37397 2.31548 0.18316 Kinetic 11613.51633 11701.60890 11659.84483 -17.82670 -79.51276 -76.65851 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6780041 -16.4933240 -19.2179591 2.1786914 -1.1965627 4.4419399 in kB -13.4858664 -10.7566844 -12.5336482 1.4209080 -0.7803792 2.8969628 external PRESSURE = -12.2587330 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.508E+02 -.122E+02 -.784E+02 0.543E+02 0.134E+02 0.807E+02 -.349E+01 -.118E+01 -.228E+01 -.932E-03 -.370E-02 0.102E-02 -.576E+02 0.721E+02 -.966E+02 0.581E+02 -.728E+02 0.972E+02 -.503E+00 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0.153E+02 -.275E+02 -.301E+02 -.211E+01 0.153E+01 0.510E+01 0.807E-04 0.488E-04 0.187E-03 -.392E+02 0.366E+02 0.213E+02 0.441E+02 -.396E+02 -.218E+02 -.491E+01 0.295E+01 0.564E+00 -.534E-03 0.392E-03 0.895E-03 0.550E+02 0.360E+01 0.311E+02 -.605E+02 -.549E+01 -.354E+02 0.555E+01 0.189E+01 0.432E+01 -.115E-03 -.377E-03 -.208E-03 0.107E+02 -.186E+02 0.164E+02 -.137E+02 0.204E+02 -.212E+02 0.298E+01 -.181E+01 0.482E+01 0.317E-03 -.160E-03 0.374E-03 ----------------------------------------------------------------------------------------------- 0.111E+02 0.393E+01 0.596E+02 -.164E-11 -.753E-12 0.487E-12 -.111E+02 -.392E+01 -.595E+02 -.565E-01 -.358E-01 -.472E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.62505 6.00334 11.88953 0.022140 -0.008266 0.007300 0.31255 6.71232 12.49204 -0.012312 -0.000247 -0.013166 0.39691 7.98277 11.90382 -0.004994 0.006304 -0.001871 12.78852 8.08844 10.87033 0.000219 0.001361 -0.006427 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7.03494 5.28359 2.22884 0.005868 -0.006322 0.000776 8.48899 4.16576 6.11860 -0.002404 0.000869 -0.002708 10.38274 2.92857 5.05360 -0.001376 0.002152 0.002687 7.24332 9.14384 7.21193 0.007573 0.012019 0.005640 3.12561 6.19352 7.16684 0.009709 -0.005797 -0.007821 1.09330 10.19616 9.27654 0.007506 0.022257 0.007849 13.40947 12.19955 9.92162 -0.010913 -0.005168 -0.001046 3.57688 0.31357 11.51720 0.008127 0.002254 0.002389 4.73900 11.72822 11.00953 -0.010769 0.007713 -0.003806 13.25848 3.37965 11.20354 -0.003560 0.001299 0.013130 11.51652 3.45055 9.42750 0.000599 -0.002769 0.006496 1.16668 5.02071 6.89807 -0.002385 -0.004478 -0.000387 2.91702 4.38557 8.52614 -0.005817 -0.004491 -0.006566 11.81594 7.32719 3.72509 -0.001391 -0.011725 0.013902 9.74228 8.45694 8.23205 -0.005045 0.000725 0.007315 7.79768 10.69301 2.46829 -0.008320 0.021357 -0.001546 6.39467 12.60467 1.74013 -0.009411 -0.001142 -0.011637 7.89598 1.42031 5.01443 0.001577 0.007518 0.007636 9.30593 13.03761 5.75211 -0.008888 0.003133 -0.007688 4.06423 2.72929 3.07104 0.012720 -0.005125 -0.011740 2.85895 3.47394 1.01362 0.003239 -0.007881 0.002879 5.84156 1.51990 12.05366 -0.008899 -0.007902 0.015052 7.06573 0.84290 0.60628 -0.015557 0.005491 0.008752 11.30249 6.62784 10.35648 -0.001777 0.001572 -0.003309 3.73224 2.86809 12.23622 0.004541 -0.004132 0.006016 ----------------------------------------------------------------------------------- total drift: -0.023549 -0.022548 0.055351 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6480617282 eV energy without entropy= -1428.6960441441 energy(sigma->0) = -1428.66405587 d Force = 0.5498641E-03[ 0.422E-03, 0.678E-03] d Energy = 0.6420075E-03-0.921E-04 d Force =-0.8071619E+00[-0.806E+00,-0.808E+00] d Ewald =-0.8071614E+00-0.541E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000642 1 .order -0.000550 -0.000678 -0.000422 (g-gl).g = 0.386E-02 g.g = 0.459E-02 gl.gl = 0.501E-02 g(Force) = 0.459E-02 g(Stress)= 0.000E+00 ortho =-0.658E-03 gamma = 0.77140 trial = 0.16592 opt step = 0.23352 (harmonic = 0.43854) maximal distance =0.00204178 next E = -1428.648154 (d E = -0.00073) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1254052E-03 (-0.4100234E-02) number of electron 692.0000092 magnetization augmentation part 29.5061384 magnetization free energy = -0.142864818748E+04 energy without entropy= -0.142869619837E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.6913588E-04 (-0.8646481E-04) number of electron 692.0000092 magnetization augmentation part 29.5062394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 0.9691 free energy = -0.142864825662E+04 energy without entropy= -0.142869626826E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 3) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.4422953E-05 (-0.1949259E-05) number of electron 692.0000092 magnetization augmentation part 29.5062394 magnetization free energy = -0.142864825220E+04 energy without entropy= -0.142869627319E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1558 2 -55.2492 3 -55.2653 4 -57.1728 5 -55.1119 6 -55.3158 7 -55.3330 8 -55.2189 9 -57.2580 10 -57.2762 11 -55.3689 12 -54.4543 13 -54.3332 14 -55.8827 15 -54.3857 16 -54.5021 17 -55.6883 18 -54.2689 19 -54.3698 20 -55.4123 21 -54.4215 22 -54.2618 23 -57.4324 24 -55.5424 25 -55.5371 26 -57.4753 27 -55.4392 28 -55.5464 29 -55.5154 30 -55.3617 31 -57.4143 32 -57.4526 33 -55.3249 34 -54.1349 35 -54.0826 36 -55.4446 37 -53.8955 38 -54.1547 39 -55.5854 40 -54.1533 41 -54.3209 42 -55.2686 43 -54.2832 44 -54.1425 45 -57.3204 46 -55.3480 47 -55.4278 48 -57.3121 49 -55.2977 50 -55.4994 51 -55.2715 52 -55.2166 53 -56.9574 54 -57.5097 55 -55.3812 56 -54.2142 57 -54.3037 58 -55.7124 59 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3810.64055 175.89175 -2932.78437 -161.11154 2239.50718 1154.47344 Hartree 6029.18087 9719.88799 6542.50444 -294.69077 1142.14385 230.43661 E(xc) -2772.63702 -2774.20717 -2771.97177 1.03194 5.74547 4.95174 Local -10853.47677-18616.26016-12295.40264 483.40650 -3311.57673 -1303.71126 n-local -1259.57857 -1258.61515 -1257.96290 -8.24738 0.18882 -5.23512 augment 137.11858 139.38116 140.78524 -0.37424 2.31529 0.18253 Kinetic 11613.55538 11701.64835 11659.81012 -17.84157 -79.51168 -76.67065 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6637039 -16.4588521 -19.2074945 2.1729448 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0.006065 -0.006014 0.001620 1.00775 12.17134 10.08088 -0.002678 0.000307 -0.001813 1.71478 13.25046 10.61984 -0.001195 0.002425 0.000442 3.04515 13.05030 11.00331 0.000241 -0.017957 0.000842 3.69869 11.85071 10.71909 -0.007076 -0.008486 0.002056 1.51107 3.63023 10.01729 -0.003718 -0.011017 -0.003652 0.10359 3.07313 10.19094 0.005729 -0.012061 -0.011036 12.57268 3.60972 9.21360 -0.009504 0.007515 -0.008627 12.96338 4.32380 8.13183 0.001038 0.003576 0.000114 0.90014 4.53902 7.83913 0.003913 -0.010266 -0.004364 1.86425 4.17922 8.71680 0.005349 -0.001187 0.000632 11.08027 5.90033 7.93750 0.005288 -0.010368 -0.004105 10.87246 7.02941 7.02513 -0.001416 -0.003098 -0.008583 11.51209 6.74463 5.80952 -0.010580 0.013211 -0.006832 12.29185 5.49454 5.98892 0.005461 -0.006079 -0.003855 11.38633 7.57362 4.69700 -0.002054 -0.003782 -0.014414 10.63029 8.72094 4.91505 0.001585 -0.006883 0.018742 10.11003 9.05065 6.16869 -0.007394 0.006282 0.000588 10.19031 8.21245 7.26882 0.003665 0.002903 -0.004279 9.33219 10.29935 6.04724 0.008287 -0.013426 -0.004071 10.09755 9.70742 3.93886 -0.005973 0.006120 0.000079 8.62014 11.73883 4.16610 -0.011459 0.003905 0.001837 7.82756 11.63343 3.01907 0.005237 0.012561 0.013374 7.04783 12.71396 2.60422 -0.007314 0.005499 -0.001264 7.06221 0.36531 3.34792 0.014352 -0.006580 -0.010959 7.89977 0.48235 4.46342 -0.008535 -0.010214 -0.003885 8.67735 12.94999 4.86817 0.009226 0.006371 0.002053 5.61036 1.72918 1.95346 0.006340 -0.012959 0.004680 4.43056 2.46887 2.07655 0.002759 0.015215 0.020471 3.76959 2.87926 0.92156 0.008137 -0.004813 0.000819 4.26603 2.54513 13.12833 -0.017479 0.007376 0.004105 5.44236 1.80237 13.02868 -0.001585 -0.003048 0.013898 6.13355 1.39932 0.70072 0.013983 0.006040 -0.004194 12.08331 6.88815 10.96803 0.002034 -0.012012 0.012178 3.39160 8.55594 1.85854 0.015269 0.001541 0.004445 6.19442 2.16706 8.85696 0.000173 -0.013405 -0.009941 8.42211 7.48552 12.33580 0.016725 0.014321 -0.010572 13.38346 13.07304 4.38883 -0.002780 -0.004340 -0.000367 12.26808 1.06732 10.88963 -0.016673 -0.003478 0.002570 6.70653 5.66407 4.90050 0.001019 0.001898 -0.003883 3.74047 9.71714 9.46231 -0.015471 0.003004 0.018187 12.04136 5.06176 7.33628 0.013332 -0.008177 0.006510 9.30593 10.61477 4.68536 0.005351 0.003803 -0.008292 3.80479 11.18180 6.72989 0.002669 0.012008 -0.024438 12.21115 4.87693 12.13395 -0.009350 -0.001953 0.007139 12.53993 8.99024 10.08298 0.002580 -0.008403 0.006431 3.08909 6.31442 2.49338 0.001572 0.005143 0.001237 3.31937 10.54086 0.60286 0.013069 0.011506 0.003273 12.26389 11.53017 12.63178 -0.011829 -0.023686 0.009667 7.74822 1.06569 10.23253 -0.001061 0.001634 0.008564 4.82635 3.84226 7.96451 0.014575 0.011701 0.018297 9.77124 5.79309 13.27840 -0.018533 -0.001027 -0.019000 6.52594 8.46478 11.33604 0.011098 -0.001810 0.002279 10.91313 2.79653 2.59867 -0.003868 -0.000468 -0.000273 11.93985 11.34490 5.04631 -0.002733 0.005442 -0.009895 1.50677 1.25498 4.57039 0.001323 -0.001456 0.003426 10.34059 13.38061 10.30472 0.015942 0.011162 -0.003154 2.29502 3.67882 10.97179 0.003026 0.002451 -0.009172 1.21892 1.00342 10.83074 -0.019743 -0.023180 -0.016029 4.69288 4.46568 5.11584 -0.001955 -0.004105 -0.006364 8.17805 7.46922 4.89165 -0.015271 -0.007525 0.006998 2.00329 8.14486 9.14928 0.001379 -0.006846 -0.004584 5.90792 10.65512 9.35909 -0.009873 -0.004408 -0.000935 6.25232 1.44973 3.14887 -0.000003 -0.006668 -0.027499 10.53254 5.69241 9.01906 -0.002137 0.006480 -0.000305 13.03210 4.92748 5.20464 -0.005064 -0.002733 0.001216 8.77756 10.91640 6.95331 -0.005095 0.002931 0.010847 10.24006 9.73164 2.73112 0.006029 -0.010383 0.006701 1.35736 9.93637 11.91501 0.003074 -0.008210 0.002997 1.05592 5.30802 0.51336 -0.000561 0.004779 0.001524 5.23331 10.42331 2.42001 0.003155 0.008312 0.001276 5.40331 11.69363 4.54969 -0.000489 -0.002035 0.000278 2.21514 9.31452 6.20572 -0.007974 0.001298 0.001019 2.05793 8.03367 4.08065 -0.007970 -0.004207 -0.001709 6.51821 11.65049 6.72648 -0.008897 0.014213 0.004071 7.53492 0.10685 7.74371 -0.001232 -0.013171 -0.000565 3.62138 1.74708 8.50485 -0.001861 -0.001455 0.004369 2.59761 13.23639 7.49400 -0.005609 0.015167 -0.001201 5.40594 6.22455 9.64908 0.009532 0.018405 0.000953 8.92681 3.33136 11.89473 -0.003764 -0.007508 -0.003204 10.28099 7.75638 0.77604 0.000209 0.013298 -0.004279 12.01842 9.50079 0.85835 0.000562 -0.000617 0.006898 10.18290 11.51556 10.99917 0.006171 -0.000284 -0.006630 8.45261 9.76242 10.88006 0.006624 -0.000534 0.001437 1.25258 11.88740 0.10633 -0.006982 -0.001028 0.007706 1.80929 12.58011 2.42813 -0.006085 -0.002746 -0.006494 11.07493 13.13584 3.23657 0.009123 -0.006417 -0.014989 10.51955 12.34476 0.96127 0.004772 0.002298 -0.002320 1.47238 1.83093 7.59678 -0.004988 -0.002795 0.002093 10.91403 12.29253 7.70040 0.005567 0.006886 -0.003246 9.79056 1.12988 11.92408 0.001131 0.000464 0.002547 9.14249 1.91343 0.69437 0.004995 0.000116 -0.010230 13.26797 2.68948 1.63490 -0.011576 -0.001056 -0.004039 0.46975 1.85831 12.87950 0.004033 0.000425 0.005064 8.94169 4.09962 1.17290 -0.002520 0.000214 0.006174 7.03476 5.28366 2.22878 0.005610 -0.006346 0.000657 8.48889 4.16583 6.11849 -0.003031 0.001163 -0.002266 10.38264 2.92861 5.05349 -0.002927 0.003280 0.002005 7.24318 9.14373 7.21183 0.006317 0.011734 0.006178 3.12535 6.19357 7.16672 0.010184 -0.005454 -0.007990 1.09304 10.19599 9.27656 0.008576 0.023726 0.008612 13.40925 12.19947 9.92164 -0.011493 -0.005372 -0.001103 3.57674 0.31338 11.51722 0.007223 0.001906 0.001857 4.73877 11.72804 11.00941 -0.008428 0.007372 -0.003103 13.25881 3.37970 11.20358 -0.002338 0.000378 0.010892 11.51661 3.45070 9.42776 0.001697 -0.002407 0.005915 1.16661 5.02037 6.89782 -0.001842 -0.003987 -0.002134 2.91709 4.38516 8.52564 -0.006794 -0.005080 -0.006474 11.81580 7.32712 3.72511 -0.000776 -0.012347 0.011988 9.74232 8.45676 8.23214 -0.004608 0.000598 0.006438 7.79769 10.69301 2.46840 -0.007908 0.021611 -0.000902 6.39489 12.60485 1.74022 -0.009820 -0.001636 -0.012497 7.89637 1.42039 5.01459 0.001527 0.004580 0.006169 9.30601 13.03745 5.75221 -0.005253 0.003566 -0.002748 4.06473 2.72968 3.07127 0.012618 -0.004696 -0.010450 2.85907 3.47411 1.01404 0.004562 -0.008855 0.002861 5.84108 1.51967 12.05368 -0.009281 -0.008226 0.015548 7.06563 0.84282 0.60610 -0.014425 0.004797 0.008884 11.30276 6.62743 10.35656 -0.001860 0.001678 -0.003099 3.73176 2.86778 12.23654 0.004697 -0.004491 0.006820 ----------------------------------------------------------------------------------- total drift: -0.030516 -0.025260 0.040365 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6482521979 eV energy without entropy= -1428.6962731870 energy(sigma->0) = -1428.66425919 d Force = 0.1724649E-03[ 0.173E-03, 0.172E-03] d Energy = 0.1904697E-03-0.180E-04 d Force =-0.3283306E+00[-0.328E+00,-0.328E+00] d Ewald =-0.3283305E+00-0.793E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2048368E-04 (-0.1615587E-01) number of electron 692.0000091 magnetization augmentation part 29.5062608 magnetization free energy = -0.142864827710E+04 energy without entropy= -0.142869625738E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2538409E-03 (-0.3271872E-03) number of electron 692.0000091 magnetization augmentation part 29.5064582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0041 1.0041 free energy = -0.142864853095E+04 energy without entropy= -0.142869655601E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.1697976E-04 (-0.8679732E-05) number of electron 692.0000091 magnetization augmentation part 29.5064583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5178 0.9790 2.0566 free energy = -0.142864851397E+04 energy without entropy= -0.142869653593E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.4818867E-07 (-0.4213223E-05) number of electron 692.0000091 magnetization augmentation part 29.5064583 magnetization free energy = -0.142864851401E+04 energy without entropy= -0.142869651566E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1557 2 -55.2489 3 -55.2652 4 -57.1727 5 -55.1122 6 -55.3160 7 -55.3331 8 -55.2188 9 -57.2573 10 -57.2759 11 -55.3687 12 -54.4543 13 -54.3328 14 -55.8832 15 -54.3854 16 -54.5022 17 -55.6892 18 -54.2696 19 -54.3705 20 -55.4130 21 -54.4222 22 -54.2628 23 -57.4330 24 -55.5419 25 -55.5364 26 -57.4756 27 -55.4388 28 -55.5462 29 -55.5150 30 -55.3610 31 -57.4135 32 -57.4522 33 -55.3249 34 -54.1350 35 -54.0826 36 -55.4450 37 -53.8956 38 -54.1548 39 -55.5858 40 -54.1533 41 -54.3208 42 -55.2688 43 -54.2834 44 -54.1428 45 -57.3204 46 -55.3481 47 -55.4280 48 -57.3120 49 -55.2983 50 -55.4997 51 -55.2712 52 -55.2166 53 -56.9573 54 -57.5103 55 -55.3809 56 -54.2138 57 -54.3029 58 -55.7120 59 -54.1864 60 -54.2822 61 -55.9905 62 -54.3999 63 -54.5712 64 -55.4131 65 -54.6729 66 -54.5163 67 -57.2311 68 -55.4056 69 -55.3999 70 -57.2901 71 -55.2403 72 -55.3430 73 -55.3941 74 -55.3254 75 -57.3334 76 -57.1753 77 -55.3210 78 -54.1860 79 -54.2376 80 -55.7589 81 -54.1475 82 -54.1975 83 -56.4688 84 -55.0573 85 -55.0469 86 -56.0635 87 -55.1990 88 -54.6384 89 -57.8882 90 -55.6145 91 -55.6192 92 -57.7306 93 -55.4256 94 -55.4531 95 -55.4350 96 -55.4135 97 -57.3589 98 -57.3049 99 -55.4504 100 -54.5528 101 -54.4360 102 -55.8757 103 -54.3243 104 -54.5291 105 -55.4699 106 -53.7982 107 -53.8600 108 -53.6541 109 -53.9850 110 -54.0583 111 -70.2760 112 -70.6352 113 -70.9172 114 -70.8779 115 -70.6984 116 -70.5748 117 -70.6049 118 -70.7019 119 -71.2020 120 -70.8043 121 -77.2706 122 -75.8460 123 -75.8192 124 -75.9588 125 -76.0139 126 -76.8710 127 -76.1062 128 -76.1960 129 -76.1522 130 -76.1573 131 -77.3096 132 -76.0992 133 -75.9483 134 -75.5403 135 -75.7638 136 -77.1897 137 -75.8613 138 -76.0248 139 -76.0189 140 -75.8837 141 -77.1369 142 -76.7079 143 -76.4539 144 -76.0749 145 -75.9950 146 -37.9669 147 -38.1258 148 -37.6391 149 -37.6425 150 -37.7704 151 -37.7839 152 -37.4732 153 -37.5209 154 -37.7594 155 -37.6607 156 -38.4134 157 -38.2233 158 -37.2889 159 -37.4140 160 -36.9748 161 -37.2935 162 -37.3373 163 -37.4300 164 -37.5824 165 -37.4490 166 -38.3027 167 -38.1323 168 -37.2418 169 -37.7219 170 -37.4126 171 -37.4418 172 -37.6331 173 -37.7292 174 -38.0329 175 -37.8652 176 -38.1829 177 -38.2712 178 -37.2716 179 -37.6901 180 -37.3821 181 -37.2081 182 -37.8963 183 -38.1210 184 -38.1986 185 -37.7506 186 -38.3373 187 -38.3709 188 -37.7101 189 -37.7524 190 -37.6087 191 -37.8245 192 -36.8875 193 -37.0526 194 -37.3320 195 -37.5766 196 -39.8489 197 -36.8047 E-fermi : -0.3994 XC(G=0): -7.3468 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9974 2.00000 2 -22.6613 2.00000 3 -22.6576 2.00000 4 -22.6301 2.00000 5 -22.6208 2.00000 6 -22.5768 2.00000 7 -22.5510 2.00000 8 -22.5400 2.00000 9 -22.4718 2.00000 10 -22.4485 2.00000 11 -22.4124 2.00000 12 -22.3991 2.00000 13 -22.3531 2.00000 14 -22.2898 2.00000 15 -22.2282 2.00000 16 -22.1051 2.00000 17 -22.0876 2.00000 18 -21.9850 2.00000 19 -21.9356 2.00000 20 -21.9079 2.00000 21 -21.8828 2.00000 22 -21.8658 2.00000 23 -21.7974 2.00000 24 -21.7438 2.00000 25 -21.4930 2.00000 26 -20.2840 2.00000 27 -19.9598 2.00000 28 -19.8907 2.00000 29 -19.8786 2.00000 30 -19.7765 2.00000 31 -19.7475 2.00000 32 -19.7339 2.00000 33 -19.6948 2.00000 34 -19.6523 2.00000 35 -19.3875 2.00000 36 -18.1683 2.00000 37 -18.1062 2.00000 38 -17.9776 2.00000 39 -17.9329 2.00000 40 -17.7630 2.00000 41 -17.2865 2.00000 42 -17.1330 2.00000 43 -17.1172 2.00000 44 -16.9764 2.00000 45 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8.46522 11.33568 0.004074 0.003353 0.001666 10.91283 2.79659 2.59830 -0.007734 0.002422 0.007030 11.93975 11.34480 5.04625 -0.006741 -0.001856 -0.011046 1.50676 1.25469 4.57032 0.000412 -0.001364 0.004423 10.34016 13.38104 10.30432 0.010098 0.007176 0.000184 2.29606 3.67796 10.97114 -0.026941 0.004193 -0.044110 1.21849 1.00289 10.83084 -0.020629 -0.016907 -0.016245 4.69254 4.46576 5.11545 0.000218 -0.003288 -0.004609 8.17799 7.46908 4.89189 -0.015540 -0.007913 0.005108 2.00301 8.14457 9.14919 -0.011169 -0.011616 -0.002115 5.90738 10.65503 9.35884 -0.013478 -0.011760 -0.004604 6.25313 1.45011 3.14872 0.001503 -0.007502 -0.019349 10.53267 5.69221 9.01927 0.000434 0.005864 -0.004533 13.03169 4.92698 5.20449 -0.007116 0.000465 0.007092 8.77776 10.91608 6.95356 -0.012686 0.011822 0.019937 10.23989 9.73155 2.73127 0.007346 -0.011379 0.008356 1.35747 9.93590 11.91484 0.003996 -0.006020 0.002636 1.05595 5.30807 0.51447 -0.001101 0.007132 -0.001061 5.23359 10.42367 2.42041 0.002241 0.007723 0.001516 5.40348 11.69372 4.55022 0.003182 0.002219 0.000066 2.21472 9.31509 6.20561 -0.013738 -0.000261 0.009167 2.05752 8.03444 4.08053 -0.005760 -0.001714 -0.000634 6.51850 11.65053 6.72681 -0.010287 0.017101 0.005252 7.53538 0.10701 7.74393 -0.005052 -0.013031 -0.000529 3.62190 1.74764 8.50471 -0.002374 -0.001872 0.004518 2.59788 13.23674 7.49424 -0.002435 0.015574 -0.001500 5.40654 6.22470 9.64848 0.007978 0.021590 0.000686 8.92630 3.33171 11.89572 -0.001700 -0.009836 -0.002794 10.28089 7.75719 0.77631 -0.000047 0.016798 -0.007252 12.01838 9.50168 0.85865 -0.001837 -0.001054 0.004129 10.18394 11.51532 10.99792 0.005808 -0.004131 -0.003367 8.45379 9.76219 10.87888 0.006962 -0.000808 0.003078 1.25316 11.88739 0.10648 -0.008205 -0.000728 0.008250 1.80938 12.58000 2.42846 -0.007490 -0.003121 -0.007333 11.07499 13.13585 3.23619 0.008425 -0.006552 -0.015283 10.51999 12.34513 0.96068 0.002658 0.001802 -0.003217 1.47242 1.83045 7.59666 -0.000918 0.000792 0.002475 10.91357 12.29280 7.70019 0.009475 0.009687 -0.003411 9.79001 1.13029 11.92369 0.002682 0.001244 0.005410 9.14210 1.91364 0.69422 0.004354 0.000145 -0.009707 13.26771 2.68930 1.63467 -0.012898 -0.001420 -0.004654 0.46934 1.85819 12.87919 -0.000141 0.000610 0.006738 8.94124 4.09970 1.17258 -0.002948 0.000575 0.008211 7.03440 5.28382 2.22866 0.004813 -0.006075 -0.000133 8.48868 4.16597 6.11825 -0.004010 0.001593 -0.001927 10.38244 2.92869 5.05328 -0.006693 0.005994 -0.000107 7.24291 9.14350 7.21161 0.003351 0.010557 0.007095 3.12482 6.19367 7.16648 0.010892 -0.005499 -0.008367 1.09252 10.19566 9.27661 0.010607 0.025987 0.009370 13.40883 12.19930 9.92168 -0.013923 -0.005504 -0.001704 3.57646 0.31299 11.51725 0.005431 0.000909 0.000240 4.73832 11.72767 11.00917 -0.003941 0.007129 -0.001849 13.25949 3.37979 11.20366 -0.000117 -0.001496 0.005514 11.51680 3.45101 9.42829 0.004275 -0.001787 0.004418 1.16648 5.01969 6.89731 -0.000968 -0.002138 -0.005737 2.91723 4.38432 8.52464 -0.008264 -0.005153 -0.005957 11.81552 7.32698 3.72516 0.000845 -0.013558 0.007831 9.74240 8.45640 8.23234 -0.003821 0.000426 0.004544 7.79771 10.69302 2.46862 -0.007338 0.022610 0.000196 6.39532 12.60521 1.74040 -0.010692 -0.002827 -0.014047 7.89715 1.42054 5.01491 0.001021 -0.001497 0.002720 9.30616 13.03713 5.75242 0.002436 0.004592 0.007579 4.06572 2.73046 3.07172 0.011587 -0.004189 -0.007644 2.85931 3.47446 1.01489 0.007106 -0.011040 0.002457 5.84012 1.51921 12.05372 -0.009695 -0.008212 0.016640 7.06542 0.84267 0.60574 -0.011853 0.003495 0.008766 11.30329 6.62663 10.35672 -0.002017 0.001909 -0.003006 3.73081 2.86716 12.23717 0.005476 -0.004536 0.007801 ----------------------------------------------------------------------------------- total drift: -0.027850 -0.022655 0.058645 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6485140138 eV energy without entropy= -1428.6965156635 energy(sigma->0) = -1428.66451456 d Force = 0.2299380E-03[ 0.114E-03, 0.346E-03] d Energy = 0.2618159E-03-0.319E-04 d Force =-0.6557141E+00[-0.655E+00,-0.656E+00] d Ewald =-0.6557140E+00-0.110E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5678885E-05 (-0.3900224E-02) number of electron 692.0000090 magnetization augmentation part 29.5064469 magnetization free energy = -0.142864851964E+04 energy without entropy= -0.142869652840E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.6570847E-04 (-0.8196492E-04) number of electron 692.0000090 magnetization augmentation part 29.5065425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9659 0.9659 free energy = -0.142864858535E+04 energy without entropy= -0.142869660313E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 3) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4237190E-05 (-0.1838967E-05) number of electron 692.0000090 magnetization augmentation part 29.5065425 magnetization free energy = -0.142864858112E+04 energy without entropy= -0.142869660273E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1562 2 -55.2491 3 -55.2649 4 -57.1724 5 -55.1118 6 -55.3160 7 -55.3330 8 -55.2192 9 -57.2572 10 -57.2761 11 -55.3684 12 -54.4542 13 -54.3327 14 -55.8835 15 -54.3853 16 -54.5018 17 -55.6894 18 -54.2698 19 -54.3709 20 -55.4130 21 -54.4220 22 -54.2627 23 -57.4331 24 -55.5418 25 -55.5364 26 -57.4752 27 -55.4387 28 -55.5459 29 -55.5147 30 -55.3610 31 -57.4134 32 -57.4523 33 -55.3245 34 -54.1346 35 -54.0821 36 -55.4449 37 -53.8957 38 -54.1548 39 -55.5858 40 -54.1536 41 -54.3209 42 -55.2685 43 -54.2832 44 -54.1425 45 -57.3208 46 -55.3481 47 -55.4279 48 -57.3119 49 -55.2981 50 -55.4998 51 -55.2714 52 -55.2168 53 -56.9578 54 -57.5103 55 -55.3807 56 -54.2140 57 -54.3031 58 -55.7122 59 -54.1858 60 -54.2816 61 -55.9903 62 -54.4002 63 -54.5715 64 -55.4133 65 -54.6726 66 -54.5160 67 -57.2315 68 -55.4059 69 -55.3998 70 -57.2900 71 -55.2400 72 -55.3431 73 -55.3943 74 -55.3258 75 -57.3340 76 -57.1746 77 -55.3208 78 -54.1865 79 -54.2380 80 -55.7588 81 -54.1472 82 -54.1971 83 -56.4682 84 -55.0577 85 -55.0471 86 -56.0641 87 -55.1996 88 -54.6395 89 -57.8886 90 -55.6142 91 -55.6192 92 -57.7307 93 -55.4254 94 -55.4532 95 -55.4349 96 -55.4134 97 -57.3594 98 -57.3044 99 -55.4504 100 -54.5523 101 -54.4356 102 -55.8760 103 -54.3248 104 -54.5295 105 -55.4702 106 -53.7983 107 -53.8598 108 -53.6537 109 -53.9846 110 -54.0581 111 -70.2756 112 -70.6342 113 -70.9178 114 -70.8783 115 -70.6981 116 -70.5753 117 -70.6054 118 -70.7010 119 -71.2038 120 -70.8039 121 -77.2719 122 -75.8474 123 -75.8180 124 -75.9587 125 -76.0148 126 -76.8727 127 -76.1065 128 -76.1950 129 -76.1517 130 -76.1576 131 -77.3087 132 -76.1001 133 -75.9479 134 -75.5413 135 -75.7628 136 -77.1870 137 -75.8619 138 -76.0245 139 -76.0203 140 -75.8824 141 -77.1390 142 -76.7087 143 -76.4538 144 -76.0766 145 -75.9932 146 -37.9668 147 -38.1258 148 -37.6388 149 -37.6436 150 -37.7721 151 -37.7830 152 -37.4728 153 -37.5212 154 -37.7595 155 -37.6599 156 -38.4138 157 -38.2236 158 -37.2874 159 -37.4134 160 -36.9747 161 -37.2932 162 -37.3375 163 -37.4299 164 -37.5820 165 -37.4490 166 -38.3036 167 -38.1319 168 -37.2417 169 -37.7224 170 -37.4119 171 -37.4405 172 -37.6331 173 -37.7297 174 -38.0327 175 -37.8642 176 -38.1822 177 -38.2715 178 -37.2716 179 -37.6910 180 -37.3812 181 -37.2082 182 -37.8956 183 -38.1208 184 -38.1997 185 -37.7508 186 -38.3378 187 -38.3706 188 -37.7097 189 -37.7522 190 -37.6080 191 -37.8272 192 -36.8882 193 -37.0519 194 -37.3313 195 -37.5769 196 -39.8485 197 -36.8039 E-fermi : -0.3994 XC(G=0): -7.3468 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9977 2.00000 2 -22.6627 2.00000 3 -22.6564 2.00000 4 -22.6296 2.00000 5 -22.6206 2.00000 6 -22.5768 2.00000 7 -22.5529 2.00000 8 -22.5407 2.00000 9 -22.4715 2.00000 10 -22.4490 2.00000 11 -22.4127 2.00000 12 -22.3992 2.00000 13 -22.3534 2.00000 14 -22.2907 2.00000 15 -22.2289 2.00000 16 -22.1044 2.00000 17 -22.0876 2.00000 18 -21.9855 2.00000 19 -21.9358 2.00000 20 -21.9084 2.00000 21 -21.8827 2.00000 22 -21.8659 2.00000 23 -21.7983 2.00000 24 -21.7447 2.00000 25 -21.4885 2.00000 26 -20.2851 2.00000 27 -19.9602 2.00000 28 -19.8910 2.00000 29 -19.8785 2.00000 30 -19.7766 2.00000 31 -19.7471 2.00000 32 -19.7343 2.00000 33 -19.6951 2.00000 34 -19.6520 2.00000 35 -19.3878 2.00000 36 -18.1686 2.00000 37 -18.1063 2.00000 38 -17.9776 2.00000 39 -17.9330 2.00000 40 -17.7627 2.00000 41 -17.2868 2.00000 42 -17.1329 2.00000 43 -17.1171 2.00000 44 -16.9764 2.00000 45 -16.9079 2.00000 46 -16.8506 2.00000 47 -16.7639 2.00000 48 -16.6885 2.00000 49 -16.5929 2.00000 50 -16.4007 2.00000 51 -16.0235 2.00000 52 -15.9570 2.00000 53 -15.8611 2.00000 54 -15.7554 2.00000 55 -15.6308 2.00000 56 -15.3699 2.00000 57 -15.2787 2.00000 58 -15.2582 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3812.14688 175.74129 -2930.15239 -160.31155 2239.31800 1155.17769 Hartree 6028.49367 9720.00935 6543.99194 -294.31101 1141.95707 230.99459 E(xc) -2772.64577 -2774.21433 -2771.96958 1.03368 5.74524 4.95305 Local -10851.37903-18616.24925-12299.40149 482.27490 -3311.18373 -1304.99155 n-local -1259.56963 -1258.63405 -1257.97730 -8.24533 0.19004 -5.22062 augment 137.12075 139.38205 140.78527 -0.37477 2.31543 0.18025 Kinetic 11613.63376 11701.76363 11659.69941 -17.89519 -79.50084 -76.70783 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6787411 -16.3869297 -19.2097544 2.1707260 -1.1587904 4.3855685 in kB -13.4863471 -10.6872957 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2103150E-03 (-0.1538167E-01) number of electron 692.0000089 magnetization augmentation part 29.5065590 magnetization free energy = -0.142864837504E+04 energy without entropy= -0.142869636012E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2418335E-03 (-0.3113693E-03) number of electron 692.0000089 magnetization augmentation part 29.5067526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0027 1.0027 free energy = -0.142864861687E+04 energy without entropy= -0.142869664167E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.1615510E-04 (-0.8205881E-05) number of electron 692.0000089 magnetization augmentation part 29.5067533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5188 0.9783 2.0592 free energy = -0.142864860072E+04 energy without entropy= -0.142869662441E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 4) 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-76.73255 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.7004325 -16.3426036 -19.2175976 2.1667043 -1.1390854 4.3522165 in kB -13.5004938 -10.6583869 -12.5334124 1.4130902 -0.7428935 2.8384466 external PRESSURE = -12.2307644 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.001532 -0.002592 0.014891 10.55636 1.50169 12.60116 -0.004027 0.000139 -0.005984 10.19012 1.95004 0.39904 0.002012 -0.004560 -0.003305 11.16130 2.41459 1.28770 0.004593 -0.004379 -0.010425 12.50748 2.37390 0.91676 0.014515 -0.002198 -0.005740 12.88088 1.90182 13.13204 0.013715 -0.000666 -0.007959 9.76638 3.41389 3.04782 -0.028486 0.011728 0.006652 8.81518 4.06194 2.25129 0.002697 0.004508 -0.003323 7.75203 4.74606 2.84948 0.006042 -0.005825 -0.018005 7.62675 4.78619 4.23662 0.012875 -0.011223 -0.001738 8.57303 4.12158 5.02965 0.015008 -0.015536 0.004076 9.63055 3.43537 4.44475 0.005462 0.001698 -0.008559 5.39258 5.41272 5.40641 -0.000630 -0.013555 -0.014068 5.11571 6.55380 6.35280 -0.008323 0.017371 0.012352 6.22551 7.40761 6.34405 0.010571 -0.002543 -0.013193 7.17574 6.91451 5.32278 -0.024926 -0.005664 0.008471 6.36810 8.49311 7.20515 0.002659 -0.018065 -0.016368 5.29586 8.70535 8.05941 0.008089 -0.031958 -0.016387 4.14311 7.91764 8.02253 0.004304 0.022718 0.010733 4.02081 6.80999 7.18055 -0.007679 -0.014328 -0.015670 3.13951 8.54517 8.93096 0.052256 0.012374 -0.008998 5.09616 9.80994 9.02480 0.001076 0.034092 0.031733 3.03521 10.84057 9.99727 0.010889 0.010871 0.006713 1.67058 10.99774 9.72935 -0.007561 -0.020253 -0.007757 1.00658 12.17067 10.08062 0.003860 0.002637 0.001100 1.71387 13.24941 10.61964 -0.005079 0.012288 0.000677 3.04432 13.04952 11.00294 0.005759 -0.013773 0.006264 3.69790 11.85008 10.71872 -0.022528 -0.012786 -0.006379 1.51170 3.62888 10.01517 0.067370 -0.011890 0.085747 0.10467 3.07235 10.19072 -0.014602 0.015854 -0.009737 12.57314 3.61006 9.21371 -0.010119 -0.007206 0.008373 12.96362 4.32334 8.13154 0.004226 -0.000529 0.000345 0.90022 4.53771 7.83785 -0.007894 -0.007419 -0.006419 1.86443 4.17772 8.71490 0.020922 -0.001591 0.010973 11.08054 5.89924 7.93777 -0.006239 0.007319 -0.006932 10.87247 7.02864 7.02510 -0.003372 -0.008242 0.004355 11.51169 6.74426 5.80946 0.001605 -0.013992 0.001294 12.29134 5.49338 5.98933 0.010055 0.004451 -0.034998 11.38581 7.57302 4.69687 0.003495 -0.010596 -0.004989 10.63021 8.71999 4.91552 -0.012476 0.018395 0.007630 10.11001 9.04985 6.16908 -0.010801 0.012927 0.002586 10.19042 8.21178 7.26903 0.001670 -0.002797 0.007643 9.33212 10.29882 6.04817 0.032489 -0.038709 -0.048620 10.09723 9.70702 3.93936 0.001397 -0.002579 -0.009669 8.62003 11.73859 4.16698 0.005079 -0.008888 0.003821 7.82801 11.63336 3.01988 -0.010234 0.021740 0.001576 7.04863 12.71429 2.60475 -0.002868 0.007712 0.004958 7.06330 0.36601 3.34818 0.029244 -0.025137 -0.000779 7.90094 0.48214 4.46417 -0.009250 0.002875 -0.000097 8.67840 12.94945 4.86935 -0.026011 0.015024 -0.033906 5.61149 1.72936 1.95408 -0.007372 -0.003448 -0.016103 4.43196 2.46982 2.07777 0.008150 0.006855 0.006312 3.76994 2.87937 0.92295 -0.003310 0.004516 0.017683 4.26461 2.54426 13.12968 -0.011850 0.004395 -0.008572 5.44082 1.80139 13.02916 0.003922 -0.003641 0.015797 6.13337 1.39897 0.70073 0.004462 0.009598 -0.004993 12.08419 6.88689 10.96870 -0.007765 -0.031382 0.013586 3.39183 8.55661 1.85909 0.011790 0.005251 0.000792 6.19536 2.16793 8.85761 -0.007261 -0.036904 -0.025366 8.42284 7.48635 12.33560 0.018545 0.021409 -0.007688 13.38314 13.07265 4.38881 -0.001817 -0.006188 -0.008544 12.26710 1.06768 10.88884 -0.017079 0.007251 0.015090 6.70575 5.66390 4.90015 0.002272 0.014956 -0.004437 3.73945 9.71631 9.46175 -0.020483 0.013698 0.021106 12.04137 5.06074 7.33620 0.007151 -0.004158 0.012810 9.30608 10.61404 4.68541 -0.008602 0.016082 0.025620 3.80551 11.18232 6.73056 -0.001998 0.013736 -0.010498 12.21196 4.87589 12.13531 -0.009613 -0.002280 0.004989 12.54096 8.98815 10.08326 -0.011141 0.025139 -0.023159 3.08910 6.31545 2.49515 0.001214 0.006461 -0.003420 3.31968 10.54068 0.60223 0.018072 0.038259 -0.000793 12.26497 11.53074 12.63115 -0.003450 -0.015006 0.006568 7.74682 1.06580 10.23501 -0.001332 0.003605 0.005537 4.82814 3.84305 7.96323 0.036234 -0.001549 0.039948 9.77168 5.79414 13.27893 -0.032654 0.004756 -0.028739 6.52771 8.46587 11.33515 -0.003349 0.011256 -0.000327 10.91240 2.79668 2.59777 -0.012880 0.006433 0.017643 11.93960 11.34464 5.04616 -0.012033 -0.011287 -0.012522 1.50674 1.25427 4.57022 0.000190 -0.001581 0.005199 10.33952 13.38168 10.30373 0.000794 0.003923 0.003395 2.29757 3.67670 10.97019 -0.065522 0.003866 -0.093868 1.21785 1.00211 10.83100 -0.022284 -0.010185 -0.015513 4.69204 4.46586 5.11488 0.001431 -0.000564 -0.003809 8.17791 7.46888 4.89225 -0.015187 -0.008633 0.003186 2.00259 8.14415 9.14905 -0.027020 -0.018397 0.000396 5.90660 10.65490 9.35849 -0.018275 -0.019648 -0.009794 6.25432 1.45067 3.14849 0.005605 -0.007208 -0.008542 10.53286 5.69192 9.01958 0.004534 0.004491 -0.010217 13.03109 4.92626 5.20426 -0.011670 0.003287 0.015001 8.77804 10.91561 6.95394 -0.022316 0.023385 0.032842 10.23964 9.73142 2.73149 0.008569 -0.013252 0.010534 1.35762 9.93521 11.91460 0.005416 -0.002639 0.002096 1.05599 5.30815 0.51610 -0.001987 0.010775 -0.004569 5.23399 10.42420 2.42099 0.000997 0.007043 0.001991 5.40372 11.69385 4.55100 0.008424 0.008342 -0.000061 2.21410 9.31593 6.20543 -0.022215 -0.002242 0.020929 2.05691 8.03555 4.08035 -0.003014 0.002044 0.000986 6.51892 11.65059 6.72730 -0.012200 0.021260 0.007246 7.53606 0.10723 7.74426 -0.010757 -0.012758 -0.000233 3.62267 1.74846 8.50451 -0.002981 -0.002341 0.004881 2.59827 13.23725 7.49459 0.001930 0.016198 -0.001732 5.40743 6.22492 9.64760 0.006000 0.026308 0.000191 8.92554 3.33223 11.89717 0.001100 -0.013087 -0.001813 10.28073 7.75838 0.77671 -0.000347 0.021762 -0.011039 12.01831 9.50297 0.85908 -0.005178 -0.001476 0.000327 10.18548 11.51498 10.99610 0.005632 -0.010157 0.001241 8.45552 9.76186 10.87715 0.007808 -0.001309 0.005163 1.25402 11.88738 0.10669 -0.009966 -0.000220 0.009355 1.80952 12.57983 2.42896 -0.009521 -0.003751 -0.008488 11.07509 13.13587 3.23564 0.007390 -0.006647 -0.015618 10.52063 12.34568 0.95980 -0.000555 0.001217 -0.004722 1.47248 1.82975 7.59649 0.005186 0.005996 0.003181 10.91291 12.29320 7.69987 0.015069 0.013963 -0.003627 9.78921 1.13090 11.92313 0.004798 0.002563 0.009661 9.14152 1.91394 0.69400 0.003518 0.000331 -0.008911 13.26734 2.68905 1.63433 -0.014667 -0.001823 -0.005168 0.46875 1.85802 12.87874 -0.005839 0.000894 0.009101 8.94060 4.09982 1.17212 -0.003743 0.001155 0.011265 7.03387 5.28405 2.22849 0.003788 -0.005850 -0.000992 8.48837 4.16618 6.11791 -0.005578 0.002291 -0.001168 10.38216 2.92881 5.05296 -0.011902 0.009754 -0.002831 7.24251 9.14316 7.21130 -0.000785 0.009078 0.008538 3.12405 6.19381 7.16612 0.012071 -0.005207 -0.008891 1.09176 10.19517 9.27668 0.013703 0.029687 0.010872 13.40820 12.19905 9.92174 -0.016889 -0.005828 -0.002341 3.57605 0.31243 11.51730 0.002798 -0.000419 -0.001837 4.73765 11.72713 11.00881 0.002659 0.006601 0.000034 13.26048 3.37993 11.20379 0.003200 -0.004222 -0.001874 11.51707 3.45145 9.42907 0.007858 -0.000841 0.002394 1.16628 5.01870 6.89658 0.000387 0.000125 -0.010952 2.91743 4.38309 8.52317 -0.010517 -0.005717 -0.005431 11.81510 7.32678 3.72522 0.003024 -0.015331 0.001934 9.74252 8.45588 8.23262 -0.002635 0.000125 0.001873 7.79773 10.69303 2.46894 -0.006398 0.023835 0.001911 6.39595 12.60574 1.74065 -0.012014 -0.004471 -0.016400 7.89829 1.42076 5.01537 0.000464 -0.010290 -0.002082 9.30638 13.03666 5.75271 0.013488 0.005997 0.022495 4.06718 2.73159 3.07238 0.010419 -0.003207 -0.003590 2.85966 3.47497 1.01612 0.010873 -0.014136 0.002083 5.83871 1.51854 12.05378 -0.010460 -0.008531 0.018123 7.06511 0.84245 0.60522 -0.008198 0.001531 0.008748 11.30408 6.62544 10.35696 -0.002487 0.002138 -0.002815 3.72942 2.86625 12.23810 0.006303 -0.004840 0.009455 ----------------------------------------------------------------------------------- total drift: -0.030201 -0.020601 0.059206 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6486007356 eV energy without entropy= -1428.6966018456 energy(sigma->0) = -1428.66460111 d Force =-0.9856407E-05[-0.120E-03, 0.100E-03] d Energy = 0.1961979E-04-0.295E-04 d Force =-0.6380201E+00[-0.637E+00,-0.639E+00] d Ewald =-0.6380207E+00 0.558E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5642332E-04 (-0.4562613E-02) number of electron 692.0000090 magnetization augmentation part 29.5066749 magnetization free energy = -0.142864854429E+04 energy without entropy= -0.142869657425E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.7120204E-04 (-0.9303226E-04) number of electron 692.0000090 magnetization augmentation part 29.5065990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9834 0.9834 free energy = -0.142864861550E+04 energy without entropy= -0.142869662613E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 3) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.6118426E-05 (-0.2167026E-05) number of electron 692.0000090 magnetization augmentation part 29.5065990 magnetization free energy = -0.142864860938E+04 energy without entropy= -0.142869662027E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1560 2 -55.2489 3 -55.2648 4 -57.1729 5 -55.1120 6 -55.3160 7 -55.3331 8 -55.2190 9 -57.2568 10 -57.2758 11 -55.3683 12 -54.4542 13 -54.3326 14 -55.8837 15 -54.3853 16 -54.5019 17 -55.6900 18 -54.2704 19 -54.3714 20 -55.4137 21 -54.4227 22 -54.2634 23 -57.4333 24 -55.5414 25 -55.5360 26 -57.4754 27 -55.4384 28 -55.5457 29 -55.5145 30 -55.3606 31 -57.4129 32 -57.4520 33 -55.3244 34 -54.1346 35 -54.0821 36 -55.4451 37 -53.8956 38 -54.1547 39 -55.5859 40 -54.1534 41 -54.3208 42 -55.2686 43 -54.2833 44 -54.1427 45 -57.3208 46 -55.3483 47 -55.4282 48 -57.3121 49 -55.2986 50 -55.5000 51 -55.2714 52 -55.2170 53 -56.9575 54 -57.5107 55 -55.3805 56 -54.2136 57 -54.3026 58 -55.7118 59 -54.1858 60 -54.2818 61 -55.9904 62 -54.4000 63 -54.5712 64 -55.4132 65 -54.6729 66 -54.5164 67 -57.2310 68 -55.4057 69 -55.3996 70 -57.2902 71 -55.2402 72 -55.3430 73 -55.3939 74 -55.3253 75 -57.3330 76 -57.1746 77 -55.3206 78 -54.1859 79 -54.2374 80 -55.7585 81 -54.1472 82 -54.1970 83 -56.4688 84 -55.0589 85 -55.0479 86 -56.0648 87 -55.1999 88 -54.6399 89 -57.8892 90 -55.6144 91 -55.6193 92 -57.7310 93 -55.4253 94 -55.4530 95 -55.4348 96 -55.4134 97 -57.3598 98 -57.3043 99 -55.4505 100 -54.5526 101 -54.4359 102 -55.8762 103 -54.3248 104 -54.5294 105 -55.4700 106 -53.7978 107 -53.8594 108 -53.6532 109 -53.9844 110 -54.0578 111 -70.2760 112 -70.6337 113 -70.9183 114 -70.8781 115 -70.6982 116 -70.5752 117 -70.6054 118 -70.7004 119 -71.2045 120 -70.8039 121 -77.2727 122 -75.8475 123 -75.8187 124 -75.9582 125 -76.0151 126 -76.8726 127 -76.1067 128 -76.1945 129 -76.1509 130 -76.1576 131 -77.3091 132 -76.1005 133 -75.9479 134 -75.5413 135 -75.7615 136 -77.1874 137 -75.8614 138 -76.0247 139 -76.0203 140 -75.8817 141 -77.1392 142 -76.7091 143 -76.4537 144 -76.0778 145 -75.9929 146 -37.9679 147 -38.1245 148 -37.6387 149 -37.6433 150 -37.7727 151 -37.7830 152 -37.4731 153 -37.5207 154 -37.7600 155 -37.6609 156 -38.4138 157 -38.2237 158 -37.2877 159 -37.4126 160 -36.9733 161 -37.2932 162 -37.3368 163 -37.4293 164 -37.5827 165 -37.4498 166 -38.3051 167 -38.1316 168 -37.2400 169 -37.7215 170 -37.4125 171 -37.4407 172 -37.6323 173 -37.7287 174 -38.0333 175 -37.8648 176 -38.1831 177 -38.2706 178 -37.2700 179 -37.6901 180 -37.3818 181 -37.2092 182 -37.8966 183 -38.1220 184 -38.2003 185 -37.7510 186 -38.3383 187 -38.3704 188 -37.7102 189 -37.7531 190 -37.6069 191 -37.8280 192 -36.8872 193 -37.0510 194 -37.3314 195 -37.5768 196 -39.8491 197 -36.8036 E-fermi : -0.3993 XC(G=0): -7.3468 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9981 2.00000 2 -22.6642 2.00000 3 -22.6560 2.00000 4 -22.6293 2.00000 5 -22.6209 2.00000 6 -22.5766 2.00000 7 -22.5539 2.00000 8 -22.5413 2.00000 9 -22.4714 2.00000 10 -22.4495 2.00000 11 -22.4128 2.00000 12 -22.3993 2.00000 13 -22.3533 2.00000 14 -22.2911 2.00000 15 -22.2296 2.00000 16 -22.1040 2.00000 17 -22.0873 2.00000 18 -21.9862 2.00000 19 -21.9361 2.00000 20 -21.9086 2.00000 21 -21.8824 2.00000 22 -21.8657 2.00000 23 -21.7987 2.00000 24 -21.7457 2.00000 25 -21.4848 2.00000 26 -20.2861 2.00000 27 -19.9605 2.00000 28 -19.8911 2.00000 29 -19.8785 2.00000 30 -19.7769 2.00000 31 -19.7466 2.00000 32 -19.7345 2.00000 33 -19.6951 2.00000 34 -19.6515 2.00000 35 -19.3883 2.00000 36 -18.1690 2.00000 37 -18.1062 2.00000 38 -17.9777 2.00000 39 -17.9330 2.00000 40 -17.7624 2.00000 41 -17.2872 2.00000 42 -17.1330 2.00000 43 -17.1172 2.00000 44 -16.9766 2.00000 45 -16.9078 2.00000 46 -16.8506 2.00000 47 -16.7639 2.00000 48 -16.6885 2.00000 49 -16.5929 2.00000 50 -16.4004 2.00000 51 -16.0236 2.00000 52 -15.9570 2.00000 53 -15.8611 2.00000 54 -15.7555 2.00000 55 -15.6308 2.00000 56 -15.3705 2.00000 57 -15.2788 2.00000 58 -15.2579 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-0.077669 1.21808 1.00240 10.83094 -0.023502 -0.014563 -0.015866 4.69222 4.46582 5.11509 -0.000343 -0.001640 -0.005306 8.17794 7.46896 4.89212 -0.015753 -0.008871 0.004890 2.00274 8.14430 9.14910 -0.022581 -0.016823 -0.000708 5.90688 10.65495 9.35862 -0.017707 -0.016361 -0.008357 6.25389 1.45047 3.14858 0.006838 -0.005982 -0.012431 10.53279 5.69202 9.01947 0.003459 0.004657 -0.007848 13.03131 4.92652 5.20434 -0.011188 0.001240 0.011846 8.77794 10.91578 6.95380 -0.018234 0.018225 0.028804 10.23973 9.73146 2.73141 0.007523 -0.012763 0.010427 1.35756 9.93546 11.91469 0.004915 -0.003910 0.002308 1.05597 5.30812 0.51551 -0.001703 0.009442 -0.003133 5.23385 10.42401 2.42078 0.001431 0.007347 0.001872 5.40363 11.69381 4.55072 0.006640 0.006332 0.000048 2.21432 9.31562 6.20550 -0.019381 -0.001454 0.016816 2.05713 8.03515 4.08041 -0.004004 0.000922 0.000398 6.51877 11.65057 6.72712 -0.011630 0.019917 0.006588 7.53582 0.10715 7.74414 -0.008732 -0.012804 -0.000337 3.62239 1.74816 8.50458 -0.002686 -0.002141 0.004692 2.59813 13.23707 7.49446 0.000561 0.016080 -0.001621 5.40711 6.22484 9.64792 0.006693 0.024704 0.000316 8.92582 3.33204 11.89664 0.000066 -0.011877 -0.002040 10.28079 7.75795 0.77656 -0.000308 0.020301 -0.009813 12.01833 9.50250 0.85892 -0.004055 -0.001182 0.001733 10.18492 11.51510 10.99676 0.005716 -0.007911 -0.000560 8.45489 9.76198 10.87778 0.007621 -0.001083 0.004351 1.25371 11.88738 0.10661 -0.009239 -0.000336 0.008915 1.80947 12.57989 2.42878 -0.008782 -0.003450 -0.008053 11.07505 13.13586 3.23584 0.007813 -0.006559 -0.015580 10.52039 12.34548 0.96012 0.000642 0.001539 -0.004222 1.47246 1.83000 7.59655 0.002991 0.004156 0.002905 10.91315 12.29306 7.69999 0.012973 0.012508 -0.003589 9.78950 1.13068 11.92333 0.003801 0.002089 0.007990 9.14173 1.91383 0.69408 0.003645 0.000354 -0.009207 13.26747 2.68914 1.63445 -0.014137 -0.001644 -0.005072 0.46897 1.85808 12.87891 -0.003957 0.000847 0.008243 8.94083 4.09978 1.17229 -0.003503 0.001010 0.010076 7.03406 5.28396 2.22855 0.004007 -0.005783 -0.000788 8.48848 4.16610 6.11803 -0.005069 0.002112 -0.001512 10.38226 2.92876 5.05308 -0.010195 0.008534 -0.001981 7.24266 9.14328 7.21142 0.000526 0.009561 0.007996 3.12433 6.19376 7.16625 0.011490 -0.005332 -0.008750 1.09204 10.19535 9.27665 0.012412 0.028282 0.010285 13.40843 12.19914 9.92172 -0.016035 -0.005666 -0.002109 3.57620 0.31263 11.51728 0.003642 0.000014 -0.001132 4.73789 11.72732 11.00894 0.000190 0.006789 -0.000708 13.26012 3.37988 11.20374 0.002122 -0.003251 0.000474 11.51697 3.45129 9.42879 0.006646 -0.001083 0.003188 1.16635 5.01906 6.89685 -0.000120 -0.000624 -0.009234 2.91736 4.38353 8.52371 -0.009828 -0.005541 -0.005710 11.81525 7.32685 3.72519 0.002191 -0.014655 0.004069 9.74248 8.45607 8.23252 -0.003077 0.000250 0.002857 7.79772 10.69303 2.46883 -0.006764 0.023550 0.001361 6.39572 12.60555 1.74056 -0.011434 -0.003749 -0.015418 7.89788 1.42068 5.01520 0.000695 -0.007037 -0.000353 9.30630 13.03683 5.75261 0.009612 0.005587 0.017340 4.06665 2.73118 3.07214 0.010820 -0.003417 -0.004896 2.85953 3.47478 1.01568 0.009510 -0.012920 0.002281 5.83922 1.51878 12.05376 -0.010265 -0.008368 0.017613 7.06522 0.84253 0.60541 -0.009512 0.002279 0.008725 11.30379 6.62587 10.35688 -0.001993 0.002083 -0.002698 3.72993 2.86658 12.23776 0.005980 -0.004703 0.008913 ----------------------------------------------------------------------------------- total drift: -0.023462 -0.034004 0.058946 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6486093766 eV energy without entropy= -1428.6966202691 energy(sigma->0) = -1428.66461301 d Force = 0.2557187E-04[-0.143E-04, 0.654E-04] d Energy = 0.8641073E-05 0.169E-04 d Force = 0.3473759E+00[ 0.348E+00, 0.347E+00] d Ewald = 0.3473758E+00 0.167E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.8713393E-04 (-0.4700275E-01) number of electron 692.0000090 magnetization augmentation part 29.5074701 magnetization free energy = -0.142864870263E+04 energy without entropy= -0.142869668632E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.7815968E-03 (-0.9832432E-03) number of electron 692.0000090 magnetization augmentation part 29.5072710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 0.9740 free energy = -0.142864948423E+04 energy without entropy= -0.142869746554E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.5822198E-04 (-0.2261759E-04) number of electron 692.0000090 magnetization augmentation part 29.5073967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4958 0.9792 2.0124 free energy = -0.142864942600E+04 energy without entropy= -0.142869745144E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 4) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.3986905E-05 (-0.1174404E-04) number of electron 692.0000090 magnetization augmentation part 29.5074474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 2.2530 0.9303 0.9303 free energy = -0.142864942202E+04 energy without entropy= -0.142869737057E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 5) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3667810E-06 (-0.2124868E-05) number of electron 692.0000090 magnetization augmentation part 29.5074474 magnetization free energy = -0.142864942238E+04 energy without entropy= -0.142869743134E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1559 2 -55.2500 3 -55.2657 4 -57.1721 5 -55.1127 6 -55.3173 7 -55.3341 8 -55.2201 9 -57.2576 10 -57.2762 11 -55.3687 12 -54.4546 13 -54.3325 14 -55.8848 15 -54.3855 16 -54.5026 17 -55.6905 18 -54.2702 19 -54.3714 20 -55.4133 21 -54.4228 22 -54.2638 23 -57.4334 24 -55.5412 25 -55.5356 26 -57.4750 27 -55.4382 28 -55.5456 29 -55.5139 30 -55.3603 31 -57.4120 32 -57.4514 33 -55.3239 34 -54.1343 35 -54.0812 36 -55.4449 37 -53.8952 38 -54.1543 39 -55.5866 40 -54.1543 41 -54.3215 42 -55.2692 43 -54.2838 44 -54.1433 45 -57.3206 46 -55.3483 47 -55.4280 48 -57.3126 49 -55.2981 50 -55.4995 51 -55.2711 52 -55.2169 53 -56.9558 54 -57.5110 55 -55.3799 56 -54.2130 57 -54.3019 58 -55.7112 59 -54.1854 60 -54.2815 61 -55.9902 62 -54.4002 63 -54.5711 64 -55.4134 65 -54.6728 66 -54.5168 67 -57.2314 68 -55.4054 69 -55.3991 70 -57.2900 71 -55.2402 72 -55.3425 73 -55.3941 74 -55.3251 75 -57.3308 76 -57.1748 77 -55.3200 78 -54.1848 79 -54.2368 80 -55.7586 81 -54.1472 82 -54.1965 83 -56.4700 84 -55.0587 85 -55.0471 86 -56.0646 87 -55.1994 88 -54.6393 89 -57.8895 90 -55.6139 91 -55.6192 92 -57.7314 93 -55.4248 94 -55.4530 95 -55.4346 96 -55.4133 97 -57.3594 98 -57.3044 99 -55.4510 100 -54.5528 101 -54.4362 102 -55.8770 103 -54.3258 104 -54.5295 105 -55.4705 106 -53.7972 107 -53.8589 108 -53.6529 109 -53.9838 110 -54.0572 111 -70.2760 112 -70.6345 113 -70.9173 114 -70.8776 115 -70.6989 116 -70.5750 117 -70.6065 118 -70.6988 119 -71.2049 120 -70.8051 121 -77.2749 122 -75.8471 123 -75.8168 124 -75.9589 125 -76.0137 126 -76.8727 127 -76.1067 128 -76.1953 129 -76.1506 130 -76.1566 131 -77.3075 132 -76.0986 133 -75.9487 134 -75.5384 135 -75.7664 136 -77.1882 137 -75.8621 138 -76.0239 139 -76.0151 140 -75.8842 141 -77.1408 142 -76.7093 143 -76.4553 144 -76.0744 145 -75.9932 146 -37.9684 147 -38.1256 148 -37.6385 149 -37.6452 150 -37.7747 151 -37.7814 152 -37.4744 153 -37.5217 154 -37.7591 155 -37.6590 156 -38.4140 157 -38.2231 158 -37.2872 159 -37.4117 160 -36.9733 161 -37.2937 162 -37.3406 163 -37.4316 164 -37.5840 165 -37.4516 166 -38.3023 167 -38.1341 168 -37.2395 169 -37.7226 170 -37.4134 171 -37.4402 172 -37.6336 173 -37.7303 174 -38.0339 175 -37.8634 176 -38.1792 177 -38.2727 178 -37.2725 179 -37.6895 180 -37.3798 181 -37.2096 182 -37.8932 183 -38.1218 184 -38.2015 185 -37.7524 186 -38.3415 187 -38.3688 188 -37.7097 189 -37.7522 190 -37.6051 191 -37.8294 192 -36.8901 193 -37.0506 194 -37.3300 195 -37.5790 196 -39.8485 197 -36.8053 E-fermi : -0.3990 XC(G=0): -7.3467 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9990 2.00000 2 -22.6686 2.00000 3 -22.6582 2.00000 4 -22.6306 2.00000 5 -22.6184 2.00000 6 -22.5777 2.00000 7 -22.5558 2.00000 8 -22.5389 2.00000 9 -22.4742 2.00000 10 -22.4475 2.00000 11 -22.4109 2.00000 12 -22.3996 2.00000 13 -22.3507 2.00000 14 -22.2925 2.00000 15 -22.2283 2.00000 16 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2.00000 165 -7.1956 2.00000 166 -7.1579 2.00000 167 -7.1461 2.00000 168 -7.1203 2.00000 169 -7.1195 2.00000 170 -7.1031 2.00000 171 -7.0533 2.00000 172 -7.0315 2.00000 173 -7.0206 2.00000 174 -7.0044 2.00000 175 -6.9661 2.00000 176 -6.9354 2.00000 177 -6.9137 2.00000 178 -6.8924 2.00000 179 -6.8564 2.00000 180 -6.8247 2.00000 181 -6.8161 2.00000 182 -6.8001 2.00000 183 -6.7494 2.00000 184 -6.7436 2.00000 185 -6.6915 2.00000 186 -6.6844 2.00000 187 -6.6635 2.00000 188 -6.6341 2.00000 189 -6.5883 2.00000 190 -6.5694 2.00000 191 -6.5222 2.00000 192 -6.4821 2.00000 193 -6.4615 2.00000 194 -6.4391 2.00000 195 -6.3984 2.00000 196 -6.3865 2.00000 197 -6.3796 2.00000 198 -6.3596 2.00000 199 -6.3387 2.00000 200 -6.2968 2.00000 201 -6.2725 2.00000 202 -6.2253 2.00000 203 -6.1933 2.00000 204 -6.1800 2.00000 205 -6.1456 2.00000 206 -6.1275 2.00000 207 -6.1083 2.00000 208 -6.1019 2.00000 209 -6.0536 2.00000 210 -6.0228 2.00000 211 -6.0050 2.00000 212 -5.9958 2.00000 213 -5.9539 2.00000 214 -5.9436 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-------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3813.55280 175.07863 -2926.16670 -159.35543 2239.26030 1156.79921 Hartree 6027.90809 9720.32472 6546.06044 -293.87415 1141.80487 231.80275 E(xc) -2772.67178 -2774.24075 -2771.98088 1.03620 5.74526 4.95699 Local -10849.41479-18616.07030-12305.19640 480.92629 -3310.92855 -1307.30364 n-local -1259.58560 -1258.65654 -1258.03509 -8.25023 0.19769 -5.23542 augment 137.12037 139.38611 140.78596 -0.37394 2.31428 0.17708 Kinetic 11613.81490 11702.04202 11659.61595 -17.94044 -79.50754 -76.78052 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5672216 -16.3217411 -19.1023373 2.1682980 -1.1137005 4.4164446 in kB -13.4136158 -10.6447808 -12.4582415 1.4141296 -0.7263378 2.8803352 external PRESSURE = -12.1722127 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are 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0.441E+02 -.397E+02 -.219E+02 -.492E+01 0.296E+01 0.572E+00 0.684E-03 -.213E-03 -.503E-03 0.549E+02 0.369E+01 0.311E+02 -.604E+02 -.558E+01 -.354E+02 0.555E+01 0.190E+01 0.432E+01 -.270E-03 -.181E-03 -.729E-04 0.108E+02 -.186E+02 0.163E+02 -.137E+02 0.204E+02 -.212E+02 0.299E+01 -.180E+01 0.482E+01 -.759E-03 0.831E-04 -.692E-03 ----------------------------------------------------------------------------------------------- 0.112E+02 0.414E+01 0.597E+02 0.478E-12 0.238E-12 0.284E-13 -.112E+02 -.415E+01 -.595E+02 -.903E-02 -.147E-01 -.476E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.62664 6.00147 11.89166 -0.001801 -0.007893 -0.003286 0.31277 6.71137 12.49405 0.007012 -0.002849 0.001050 0.39752 7.98129 11.90487 -0.004562 0.000199 0.000021 12.78937 8.08563 10.87085 0.019619 0.002157 0.013211 1.31743 8.93137 12.33346 -0.012175 -0.010058 -0.005672 2.12649 8.52781 13.38907 -0.008977 -0.008651 -0.008827 2.05213 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1.51794 12.05401 -0.010086 -0.009161 0.017293 7.06477 0.84231 0.60493 -0.002029 -0.001634 0.007674 11.30465 6.62458 10.35712 -0.002644 0.000982 -0.002084 3.72844 2.86552 12.23889 0.002520 -0.002779 0.004449 ----------------------------------------------------------------------------------- total drift: -0.021506 -0.028296 0.055033 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6494223837 eV energy without entropy= -1428.6974313419 energy(sigma->0) = -1428.66542537 d Force = 0.7946168E-03[ 0.544E-03, 0.105E-02] d Energy = 0.8130070E-03-0.184E-04 d Force =-0.1626436E+01[-0.162E+01,-0.163E+01] d Ewald =-0.1626436E+01-0.590E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000813 1 .order -0.000795 -0.001045 -0.000544 (g-gl).g = 0.457E-02 g.g = 0.452E-02 gl.gl = 0.459E-02 g(Force) = 0.452E-02 g(Stress)= 0.000E+00 ortho = 0.199E-03 gamma = 0.99565 trial = 0.22142 opt step = 0.46194 (harmonic = 0.46194) maximal distance =0.00419126 next E = -1428.649700 (d E = -0.00109) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4789475E-03 (-0.5530648E-01) number of electron 692.0000090 magnetization augmentation part 29.5082828 magnetization free energy = -0.142864894307E+04 energy without entropy= -0.142869689124E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.9178062E-03 (-0.1147267E-02) number of electron 692.0000090 magnetization augmentation part 29.5080946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9914 0.9914 free energy = -0.142864986088E+04 energy without entropy= -0.142869782092E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.6278860E-04 (-0.2643651E-04) number of electron 692.0000090 magnetization augmentation part 29.5082438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 0.9735 2.0480 free energy = -0.142864979809E+04 energy without entropy= -0.142869780176E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 4) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1120992E-05 (-0.1363898E-04) number of electron 692.0000090 magnetization augmentation part 29.5082887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 2.2791 0.9308 0.9308 free energy = -0.142864979697E+04 energy without entropy= -0.142869771679E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 5) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2011802E-06 (-0.2426486E-05) number of electron 692.0000090 magnetization augmentation part 29.5082887 magnetization free energy = -0.142864979717E+04 energy without entropy= -0.142869778164E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1558 2 -55.2512 3 -55.2665 4 -57.1713 5 -55.1135 6 -55.3188 7 -55.3352 8 -55.2214 9 -57.2585 10 -57.2765 11 -55.3692 12 -54.4551 13 -54.3325 14 -55.8860 15 -54.3858 16 -54.5034 17 -55.6912 18 -54.2703 19 -54.3716 20 -55.4133 21 -54.4231 22 -54.2644 23 -57.4334 24 -55.5410 25 -55.5350 26 -57.4746 27 -55.4380 28 -55.5454 29 -55.5133 30 -55.3598 31 -57.4112 32 -57.4506 33 -55.3233 34 -54.1339 35 -54.0803 36 -55.4450 37 -53.8949 38 -54.1537 39 -55.5875 40 -54.1553 41 -54.3223 42 -55.2701 43 -54.2844 44 -54.1441 45 -57.3202 46 -55.3484 47 -55.4279 48 -57.3132 49 -55.2976 50 -55.4992 51 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.424 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575 total augmentation occupancy for first ion, spin component: 1 9.122 -4.355 -0.453 -0.033 -0.307 -0.106 -0.004 -0.068 -4.355 2.231 0.287 0.054 0.235 0.067 0.003 0.045 -0.453 0.287 1.889 -0.197 0.246 0.204 -0.039 0.035 -0.033 0.054 -0.197 1.402 0.210 -0.039 0.119 0.028 -0.307 0.235 0.246 0.210 1.521 0.034 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4474972 -16.2842091 -18.9804029 2.1613628 -1.0840895 4.4742449 in kB -13.3355334 -10.6203029 -12.3787178 1.4096065 -0.7070260 2.9180316 external PRESSURE = -12.1115181 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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7.17954 0.000844 0.010273 0.001412 3.13925 8.54438 8.93026 -0.044689 0.006819 0.024879 5.09498 9.80973 9.02413 -0.037630 -0.009269 0.018449 3.03380 10.84033 9.99690 0.005413 -0.023118 -0.007111 1.66925 10.99681 9.72903 -0.006802 0.010739 0.005398 1.00529 12.16994 10.08034 -0.000629 -0.007371 -0.001296 1.71271 13.24841 10.61941 0.000216 0.001791 -0.001074 3.04343 13.04829 11.00262 -0.006437 0.010614 0.012540 3.69656 11.84907 10.71819 -0.006255 -0.004286 0.001920 1.51361 3.62703 10.01419 -0.018337 -0.010766 -0.028755 0.10571 3.07166 10.19024 -0.026699 0.024165 0.009030 12.57345 3.61038 9.21395 0.010895 -0.014478 0.016301 12.96398 4.32280 8.13121 -0.001541 -0.014120 0.010159 0.90018 4.53599 7.83622 0.009631 -0.010100 0.012073 1.86503 4.17594 8.71288 0.000055 -0.005961 0.005369 11.08077 5.89806 7.93795 -0.006869 0.014743 -0.010251 10.87242 7.02758 7.02510 -0.006248 -0.006277 0.009550 11.51119 6.74364 5.80937 0.013111 -0.036816 0.001181 12.29095 5.49205 5.98917 -0.018912 0.030538 -0.015546 11.38525 7.57212 4.69656 -0.006733 -0.001273 0.024936 10.62990 8.71917 4.91630 -0.010715 0.019961 -0.022664 10.10978 9.04918 6.16958 0.000565 -0.003540 0.007738 10.19059 8.21095 7.26939 -0.002550 -0.006868 0.016780 9.33265 10.29746 6.04836 -0.025338 0.033734 0.023622 10.09684 9.70653 3.93977 0.008555 -0.013591 0.008159 8.61994 11.73817 4.16809 0.012577 -0.005944 0.004114 7.82840 11.63372 3.02092 -0.017898 0.011731 -0.008430 7.04947 12.71485 2.60545 -0.003312 -0.000492 -0.007710 7.06516 0.36635 3.34842 0.015788 -0.011155 0.002074 7.90210 0.48189 4.46501 -0.003329 0.022994 0.004292 8.67921 12.94911 4.87015 -0.027346 0.011074 -0.025558 5.61271 1.72946 1.95453 -0.016802 0.011321 -0.025339 4.43376 2.47112 2.07941 0.021660 -0.008758 -0.020989 3.77034 2.87954 0.92489 -0.007107 0.008038 0.018885 4.26264 2.54334 13.13112 0.014504 -0.010485 0.009097 5.43908 1.80016 13.03007 -0.010346 0.007497 0.000806 6.13331 1.39876 0.70065 -0.013650 0.012660 0.005166 12.08508 6.88479 10.96979 0.000750 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-0.001942 -0.000422 -0.000441 10.91127 2.79699 2.59699 -0.021647 0.011215 0.018769 11.93909 11.34416 5.04571 0.011319 0.026053 0.002125 1.50670 1.25339 4.57013 0.004510 0.001245 -0.001194 10.33832 13.38306 10.30260 0.005730 0.006852 -0.001022 2.29944 3.67427 10.96659 0.019649 0.004823 0.011723 1.21608 1.00027 10.83094 -0.013401 0.007020 -0.003367 4.69106 4.46604 5.11365 -0.001355 -0.005556 -0.007039 8.17739 7.46830 4.89305 -0.015016 -0.008519 0.001819 2.00126 8.14295 9.14877 0.043822 0.000499 -0.017233 5.90465 10.65427 9.35761 0.018626 0.020272 0.004783 6.25680 1.45163 3.14778 0.021221 -0.013429 0.015079 10.53331 5.69145 9.02002 0.006432 0.002097 -0.011765 13.02966 4.92487 5.20407 0.012924 -0.015426 -0.011380 8.77819 10.91510 6.95532 0.021935 -0.027451 -0.039394 10.23932 9.73088 2.73215 0.010304 -0.013209 -0.006887 1.35802 9.93377 11.91417 0.006405 0.000894 0.000757 1.05602 5.30850 0.51923 -0.004974 0.007757 -0.007072 5.23482 10.42540 2.42218 -0.002254 0.004130 0.002182 5.40434 11.69426 4.55253 0.012898 0.014508 -0.001335 2.21245 9.31753 6.20547 -0.022301 0.001024 0.029267 2.05564 8.03777 4.08001 0.002882 0.011677 0.006617 6.51950 11.65114 6.72840 -0.000562 0.009018 0.003565 7.53720 0.10737 7.74489 -0.006376 -0.008246 0.003450 3.62412 1.75002 8.50422 -0.001234 -0.012883 -0.000085 2.59906 13.23861 7.49525 0.014282 0.012677 -0.002961 5.40931 6.22590 9.64590 0.008151 0.028310 0.003631 8.92406 3.33299 11.89997 -0.000040 -0.012365 -0.003090 10.28043 7.76117 0.77728 -0.000710 0.018398 -0.005576 12.01808 9.50548 0.85996 -0.005693 -0.001948 -0.003440 10.18861 11.51412 10.99251 0.004724 -0.009683 -0.000697 8.45909 9.76117 10.87386 0.000959 -0.002890 0.002185 1.25550 11.88734 0.10731 0.003997 -0.004637 -0.005341 1.80960 12.57943 2.42974 0.003798 -0.004367 -0.003292 11.07545 13.13577 3.23420 -0.001116 -0.004132 -0.008825 10.52190 12.34678 0.95799 -0.005573 0.000307 -0.007567 1.47267 1.82846 7.59622 -0.011200 -0.006135 0.007344 10.91189 12.29426 7.69918 -0.004559 -0.002638 -0.003542 9.78773 1.13214 11.92220 0.002922 0.001814 0.010595 9.14047 1.91453 0.69337 -0.000635 0.000907 -0.005385 13.26629 2.68851 1.63354 -0.007234 0.001121 0.001826 0.46751 1.85770 12.87804 -0.005159 0.000206 0.008812 8.93925 4.10007 1.17144 -0.002565 0.001872 0.006704 7.03291 5.28436 2.22814 -0.001374 -0.002871 -0.005898 8.48766 4.16663 6.11720 -0.006684 0.002253 0.002865 10.38136 2.92922 5.05230 -0.016209 0.013404 -0.007858 7.24174 9.14271 7.21087 -0.016820 -0.000960 0.009930 3.12280 6.19397 7.16524 0.002380 -0.012515 -0.010073 1.09055 10.19484 9.27704 0.002152 0.007953 -0.000885 13.40661 12.19844 9.92181 -0.009333 -0.005927 -0.001523 3.57534 0.31132 11.51737 -0.003058 -0.008956 -0.007543 4.73634 11.72622 11.00810 0.003112 0.004766 0.000411 13.26246 3.38012 11.20404 0.007297 -0.010842 -0.019064 11.51775 3.45230 9.43067 0.002690 0.000218 0.000820 1.16588 5.01673 6.89493 0.001755 0.001819 -0.016493 2.91761 4.38056 8.52018 0.002050 -0.002495 -0.008342 11.81435 7.32605 3.72543 0.009044 -0.018510 -0.015532 9.74268 8.45487 8.23323 0.000513 -0.001145 -0.003573 7.79763 10.69358 2.46961 -0.005413 0.023714 0.003857 6.39694 12.60669 1.74081 -0.005575 -0.004448 -0.007655 7.90055 1.42103 5.01626 -0.002235 -0.024101 -0.010855 9.30703 13.03586 5.75368 0.013321 0.006650 0.021986 4.07029 2.73375 3.07356 0.005018 0.001555 0.015800 2.86056 3.47567 1.01860 0.007328 -0.012363 0.004741 5.83572 1.51703 12.05429 -0.009820 -0.009968 0.016994 7.06429 0.84208 0.60440 0.006257 -0.005893 0.006556 11.30557 6.62317 10.35738 -0.002986 -0.000153 -0.001328 3.72683 2.86437 12.24011 -0.001257 -0.000646 -0.000479 ----------------------------------------------------------------------------------- total drift: -0.022633 -0.025705 0.052733 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6497971672 eV energy without entropy= -1428.6977816368 energy(sigma->0) = -1428.66579199 d Force = 0.3260288E-03[ 0.610E-04, 0.591E-03] d Energy = 0.3747835E-03-0.488E-04 d Force =-0.1761950E+01[-0.176E+01,-0.176E+01] d Ewald =-0.1761951E+01 0.119E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5140829E-04 (-0.5787922E-01) number of electron 692.0000091 magnetization augmentation part 29.5098821 magnetization free energy = -0.142864984837E+04 energy without entropy= -0.142869783420E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.9629226E-03 (-0.1201744E-02) number of electron 692.0000091 magnetization augmentation part 29.5095457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9688 0.9688 free energy = -0.142865081130E+04 energy without entropy= -0.142869873050E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.6511944E-04 (-0.2722480E-04) number of electron 692.0000091 magnetization augmentation part 29.5097099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4824 0.9470 2.0178 free energy = -0.142865074618E+04 energy without entropy= -0.142869873967E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 4) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.4333779E-06 (-0.1528626E-04) number of electron 692.0000091 magnetization augmentation part 29.5098394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 2.2649 0.8820 0.8820 free energy = -0.142865074661E+04 energy without entropy= -0.142869860099E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.4243193E-06 (-0.2734621E-05) number of electron 692.0000091 magnetization augmentation part 29.5098394 magnetization free energy = -0.142865074619E+04 energy without entropy= -0.142869867691E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1543 2 -55.2508 3 -55.2661 4 -57.1714 5 -55.1131 6 -55.3183 7 -55.3348 8 -55.2207 9 -57.2595 10 -57.2775 11 -55.3700 12 -54.4560 13 -54.3333 14 -55.8863 15 -54.3876 16 -54.5044 17 -55.6906 18 -54.2696 19 -54.3710 20 -55.4129 21 -54.4224 22 -54.2635 23 -57.4336 24 -55.5418 25 -55.5351 26 -57.4733 27 -55.4387 28 -55.5461 29 -55.5135 30 -55.3601 31 -57.4102 32 -57.4505 33 -55.3236 34 -54.1339 35 -54.0802 36 -55.4456 37 -53.8956 38 -54.1541 39 -55.5875 40 -54.1553 41 -54.3222 42 -55.2697 43 -54.2839 44 -54.1439 45 -57.3203 46 -55.3481 47 -55.4275 48 -57.3128 49 -55.2969 50 -55.4988 51 -55.2704 52 -55.2165 53 -56.9531 54 -57.5118 55 -55.3796 56 -54.2122 57 -54.3013 58 -55.7105 59 -54.1850 60 -54.2812 61 -55.9893 62 -54.3999 63 -54.5707 64 -55.4132 65 -54.6725 66 -54.5164 67 -57.2311 68 -55.4044 69 -55.3974 70 -57.2885 71 -55.2396 72 -55.3417 73 -55.3933 74 -55.3239 75 -57.3292 76 -57.1743 77 -55.3196 78 -54.1835 79 -54.2364 80 -55.7593 81 -54.1476 82 -54.1957 83 -56.4715 84 -55.0576 85 -55.0456 86 -56.0644 87 -55.1985 88 -54.6382 89 -57.8888 90 -55.6142 91 -55.6198 92 -57.7318 93 -55.4256 94 -55.4533 95 -55.4351 96 -55.4137 97 -57.3583 98 -57.3050 99 -55.4504 100 -54.5517 101 -54.4353 102 -55.8763 103 -54.3254 104 -54.5292 105 -55.4691 106 -53.7959 107 -53.8578 108 -53.6515 109 -53.9820 110 -54.0558 111 -70.2740 112 -70.6353 113 -70.9150 114 -70.8774 115 -70.6990 116 -70.5746 117 -70.6071 118 -70.6979 119 -71.2046 120 -70.8058 121 -77.2765 122 -75.8454 123 -75.8162 124 -75.9614 125 -76.0145 126 -76.8734 127 -76.1073 128 -76.1939 129 -76.1480 130 -76.1552 131 -77.3041 132 -76.0979 133 -75.9488 134 -75.5341 135 -75.7722 136 -77.1911 137 -75.8622 138 -76.0218 139 -76.0129 140 -75.8840 141 -77.1383 142 -76.7088 143 -76.4560 144 -76.0726 145 -75.9944 146 -37.9696 147 -38.1282 148 -37.6394 149 -37.6441 150 -37.7721 151 -37.7814 152 -37.4775 153 -37.5235 154 -37.7579 155 -37.6598 156 -38.4120 157 -38.2212 158 -37.2892 159 -37.4115 160 -36.9751 161 -37.2962 162 -37.3452 163 -37.4359 164 -37.5869 165 -37.4543 166 -38.2996 167 -38.1383 168 -37.2396 169 -37.7241 170 -37.4159 171 -37.4434 172 -37.6368 173 -37.7331 174 -38.0352 175 -37.8646 176 -38.1765 177 -38.2742 178 -37.2781 179 -37.6870 180 -37.3793 181 -37.2092 182 -37.8912 183 -38.1217 184 -38.2000 185 -37.7545 186 -38.3428 187 -38.3684 188 -37.7097 189 -37.7509 190 -37.6061 191 -37.8235 192 -36.8905 193 -37.0532 194 -37.3286 195 -37.5808 196 -39.8461 197 -36.8065 E-fermi : -0.3984 XC(G=0): -7.3465 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9993 2.00000 2 -22.6729 2.00000 3 -22.6651 2.00000 4 -22.6309 2.00000 5 -22.6126 2.00000 6 -22.5784 2.00000 7 -22.5530 2.00000 8 -22.5386 2.00000 9 -22.4751 2.00000 10 -22.4474 2.00000 11 -22.4115 2.00000 12 -22.4002 2.00000 13 -22.3502 2.00000 14 -22.2951 2.00000 15 -22.2272 2.00000 16 -22.1066 2.00000 17 -22.0872 2.00000 18 -21.9817 2.00000 19 -21.9355 2.00000 20 -21.9083 2.00000 21 -21.8811 2.00000 22 -21.8661 2.00000 23 -21.7958 2.00000 24 -21.7411 2.00000 25 -21.5136 2.00000 26 -20.2875 2.00000 27 -19.9586 2.00000 28 -19.8921 2.00000 29 -19.8789 2.00000 30 -19.7762 2.00000 31 -19.7458 2.00000 32 -19.7336 2.00000 33 -19.6963 2.00000 34 -19.6504 2.00000 35 -19.3871 2.00000 36 -18.1695 2.00000 37 -18.1074 2.00000 38 -17.9797 2.00000 39 -17.9347 2.00000 40 -17.7631 2.00000 41 -17.2875 2.00000 42 -17.1347 2.00000 43 -17.1189 2.00000 44 -16.9781 2.00000 45 -16.9090 2.00000 46 -16.8517 2.00000 47 -16.7657 2.00000 48 -16.6896 2.00000 49 -16.5935 2.00000 50 -16.4007 2.00000 51 -16.0249 2.00000 52 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0.000664 -0.001841 10.91032 2.79731 2.59674 -0.012715 0.005397 0.006463 11.93894 11.34422 5.04548 0.000516 0.004863 -0.000467 1.50673 1.25287 4.57005 0.003861 0.000815 -0.001460 10.33764 13.38399 10.30189 -0.000714 0.004066 -0.000126 2.30095 3.67283 10.96470 0.025402 0.002116 0.021850 1.21487 0.99925 10.83090 -0.003710 0.010240 0.003291 4.69044 4.46607 5.11281 -0.002169 -0.005825 -0.006925 8.17691 7.46785 4.89356 -0.007459 -0.003400 -0.001435 2.00106 8.14225 9.14837 0.007171 -0.010199 -0.008073 5.90374 10.65419 9.35715 0.002185 0.005510 -0.000320 6.25859 1.45206 3.14756 0.016400 -0.007718 0.010003 10.53366 5.69118 9.02015 0.002830 0.000800 -0.006226 13.02897 4.92381 5.20379 0.003226 -0.005700 -0.003771 8.77860 10.91439 6.95559 0.001435 -0.004692 -0.006596 10.23925 9.73040 2.73244 0.008021 -0.011797 0.001678 1.35834 9.93290 11.91392 0.006214 0.000634 0.000569 1.05599 5.30880 0.52107 -0.005796 0.003501 -0.006262 5.23530 10.42618 2.42294 -0.003722 0.002406 0.002280 5.40488 11.69468 4.55345 0.003947 0.005337 -0.003045 2.21119 9.31854 6.20584 -0.005829 0.008473 0.015237 2.05489 8.03928 4.07988 0.001894 0.012527 0.009179 6.51987 11.65156 6.72912 0.003383 0.004452 0.002855 7.53784 0.10739 7.74533 -0.003984 -0.006726 0.004814 3.62500 1.75081 8.50403 -0.004072 -0.014151 -0.000492 2.59972 13.23958 7.49562 0.007053 0.006553 -0.004195 5.41056 6.22682 9.64489 0.011747 0.022911 0.005841 8.92315 3.33332 11.90165 -0.001514 -0.008656 -0.003498 10.28023 7.76309 0.77757 -0.001011 0.011205 0.001489 12.01788 9.50701 0.86045 -0.003201 -0.001697 -0.003379 10.19058 11.51349 10.99029 0.005219 -0.006041 -0.003269 8.46128 9.76072 10.87185 -0.003012 -0.003082 -0.000048 1.25648 11.88726 0.10761 0.004216 -0.003965 -0.006776 1.80971 12.57914 2.43019 0.008708 -0.004632 -0.001278 11.07564 13.13567 3.23324 -0.004401 -0.002641 -0.004409 10.52261 12.34746 0.95679 -0.004887 0.000517 -0.006934 1.47263 1.82758 7.59614 -0.008626 -0.005243 0.008356 10.91117 12.29486 7.69872 -0.007126 -0.004792 -0.002157 9.78685 1.13292 11.92175 0.000097 -0.000245 0.007057 9.13981 1.91491 0.69292 -0.002811 0.000924 -0.004248 13.26558 2.68820 1.63310 -0.003314 0.002186 0.004181 0.46669 1.85751 12.87770 0.002448 -0.000837 0.005447 8.93840 4.10025 1.17108 -0.000381 0.001806 0.000063 7.03230 5.28453 2.22785 -0.004718 -0.000711 -0.008417 8.48714 4.16693 6.11681 -0.006323 0.001659 0.003424 10.38068 2.92964 5.05180 -0.009276 0.009226 -0.005296 7.24105 9.14241 7.21072 -0.013093 -0.000328 0.008319 3.12204 6.19391 7.16458 0.000867 -0.012662 -0.009893 1.08980 10.19468 9.27723 -0.004790 -0.002124 -0.006581 13.40555 12.19800 9.92184 -0.002043 -0.006058 -0.000661 3.57485 0.31052 11.51732 -0.002486 -0.006666 -0.006304 4.73557 11.72570 11.00767 0.001698 0.003707 0.000032 13.26377 3.38011 11.20395 0.005108 -0.010952 -0.014284 11.51819 3.45283 9.43166 0.001753 0.000495 0.000148 1.16566 5.01555 6.89371 0.000283 -0.002083 -0.009567 2.91777 4.37898 8.51824 0.006600 -0.002013 -0.007750 11.81399 7.32539 3.72535 0.005215 -0.015927 -0.008375 9.74280 8.45423 8.23356 -0.000389 -0.000873 0.000220 7.79751 10.69417 2.47006 -0.005687 0.017034 0.000839 6.39749 12.60723 1.74085 -0.002168 -0.003552 -0.002564 7.90191 1.42090 5.01668 -0.004023 -0.015173 -0.006580 9.30758 13.03544 5.75453 0.000107 0.006127 0.003687 4.07224 2.73511 3.07451 0.009030 -0.000745 0.011524 2.86119 3.47597 1.02018 -0.001327 -0.006723 0.007890 5.83378 1.51599 12.05479 -0.008520 -0.011157 0.012487 7.06389 0.84176 0.60396 0.004840 -0.004155 0.006533 11.30646 6.62177 10.35762 -0.001684 -0.001663 0.001398 3.72521 2.86322 12.24133 -0.001412 -0.001060 0.000503 ----------------------------------------------------------------------------------- total drift: -0.028833 -0.018119 0.043469 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6507461865 eV energy without entropy= -1428.6986769122 energy(sigma->0) = -1428.66672310 d Force = 0.9039551E-03[ 0.651E-03, 0.116E-02] d Energy = 0.9490193E-03-0.451E-04 d Force =-0.2106540E+01[-0.210E+01,-0.211E+01] d Ewald =-0.2106542E+01 0.124E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000949 1 .order -0.000904 -0.001157 -0.000651 (g-gl).g = 0.403E-02 g.g = 0.407E-02 gl.gl = 0.452E-02 g(Force) = 0.407E-02 g(Stress)= 0.000E+00 ortho = 0.254E-03 gamma = 0.89087 trial = 0.26953 opt step = 0.45234 (harmonic = 0.61630) maximal distance =0.00367722 next E = -1428.650981 (d E = -0.00118) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6791815E-04 (-0.2663916E-01) number of electron 692.0000091 magnetization augmentation part 29.5108200 magnetization free energy = -0.142865067869E+04 energy without entropy= -0.142869859660E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.4490951E-03 (-0.5557875E-03) number of electron 692.0000091 magnetization augmentation part 29.5105717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9676 0.9676 free energy = -0.142865112779E+04 energy without entropy= -0.142869899320E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.2902999E-04 (-0.1241752E-04) number of electron 692.0000091 magnetization augmentation part 29.5107057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4824 0.9427 2.0222 free energy = -0.142865109876E+04 energy without entropy= -0.142869901359E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 4) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.6867995E-06 (-0.7076955E-05) number of electron 692.0000091 magnetization augmentation part 29.5107057 magnetization free energy = -0.142865109944E+04 energy without entropy= -0.142869891041E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1534 2 -55.2507 3 -55.2660 4 -57.1715 5 -55.1131 6 -55.3182 7 -55.3347 8 -55.2204 9 -57.2603 10 -57.2784 11 -55.3707 12 -54.4566 13 -54.3338 14 -55.8866 15 -54.3888 16 -54.5052 17 -55.6903 18 -54.2691 19 -54.3707 20 -55.4126 21 -54.4221 22 -54.2631 23 -57.4337 24 -55.5421 25 -55.5350 26 -57.4720 27 -55.4389 28 -55.5465 29 -55.5135 30 -55.3602 31 -57.4094 32 -57.4506 33 -55.3243 34 -54.1341 35 -54.0806 36 -55.4470 37 -53.8965 38 -54.1545 39 -55.5885 40 -54.1559 41 -54.3224 42 -55.2703 43 -54.2838 44 -54.1442 45 -57.3206 46 -55.3480 47 -55.4274 48 -57.3126 49 -55.2965 50 -55.4987 51 -55.2703 52 -55.2163 53 -56.9526 54 -57.5123 55 -55.3804 56 -54.2123 57 -54.3014 58 -55.7109 59 -54.1853 60 -54.2813 61 -55.9889 62 -54.3994 63 -54.5703 64 -55.4129 65 -54.6722 66 -54.5159 67 -57.2309 68 -55.4040 69 -55.3967 70 -57.2874 71 -55.2394 72 -55.3416 73 -55.3926 74 -55.3233 75 -57.3301 76 -57.1739 77 -55.3198 78 -54.1834 79 -54.2367 80 -55.7600 81 -54.1478 82 -54.1956 83 -56.4714 84 -55.0571 85 -55.0451 86 -56.0642 87 -55.1983 88 -54.6377 89 -57.8882 90 -55.6146 91 -55.6201 92 -57.7318 93 -55.4263 94 -55.4535 95 -55.4353 96 -55.4141 97 -57.3580 98 -57.3052 99 -55.4488 100 -54.5508 101 -54.4340 102 -55.8745 103 -54.3240 104 -54.5288 105 -55.4667 106 -53.7946 107 -53.8571 108 -53.6499 109 -53.9809 110 -54.0546 111 -70.2729 112 -70.6355 113 -70.9141 114 -70.8779 115 -70.6988 116 -70.5748 117 -70.6067 118 -70.6985 119 -71.2039 120 -70.8049 121 -77.2762 122 -75.8439 123 -75.8179 124 -75.9625 125 -76.0161 126 -76.8743 127 -76.1076 128 -76.1931 129 -76.1466 130 -76.1547 131 -77.3044 132 -76.0987 133 -75.9487 134 -75.5330 135 -75.7730 136 -77.1931 137 -75.8614 138 -76.0217 139 -76.0145 140 -75.8834 141 -77.1330 142 -76.7083 143 -76.4549 144 -76.0738 145 -75.9952 146 -37.9696 147 -38.1294 148 -37.6401 149 -37.6423 150 -37.7692 151 -37.7824 152 -37.4782 153 -37.5241 154 -37.7577 155 -37.6613 156 -38.4106 157 -38.2202 158 -37.2905 159 -37.4123 160 -36.9769 161 -37.2974 162 -37.3459 163 -37.4371 164 -37.5873 165 -37.4546 166 -38.2996 167 -38.1393 168 -37.2406 169 -37.7247 170 -37.4164 171 -37.4455 172 -37.6381 173 -37.7341 174 -38.0352 175 -37.8658 176 -38.1770 177 -38.2742 178 -37.2809 179 -37.6865 180 -37.3801 181 -37.2086 182 -37.8920 183 -38.1213 184 -38.1983 185 -37.7549 186 -38.3413 187 -38.3695 188 -37.7098 189 -37.7500 190 -37.6079 191 -37.8188 192 -36.8888 193 -37.0554 194 -37.3283 195 -37.5801 196 -39.8446 197 -36.8054 E-fermi : -0.3980 XC(G=0): -7.3464 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9988 2.00000 2 -22.6727 2.00000 3 -22.6686 2.00000 4 -22.6303 2.00000 5 -22.6115 2.00000 6 -22.5781 2.00000 7 -22.5486 2.00000 8 -22.5396 2.00000 9 -22.4735 2.00000 10 -22.4490 2.00000 11 -22.4135 2.00000 12 -22.4006 2.00000 13 -22.3520 2.00000 14 -22.2964 2.00000 15 -22.2275 2.00000 16 -22.1064 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2.00000 67 -14.2897 2.00000 68 -14.2294 2.00000 69 -14.1984 2.00000 70 -14.1789 2.00000 71 -14.0923 2.00000 72 -14.0300 2.00000 73 -13.9936 2.00000 74 -13.9722 2.00000 75 -13.9292 2.00000 76 -13.8694 2.00000 77 -13.7151 2.00000 78 -13.6421 2.00000 79 -13.4943 2.00000 80 -13.3857 2.00000 81 -13.0465 2.00000 82 -12.9261 2.00000 83 -12.8894 2.00000 84 -12.7918 2.00000 85 -12.6644 2.00000 86 -12.5757 2.00000 87 -12.5515 2.00000 88 -12.5078 2.00000 89 -12.4514 2.00000 90 -12.2921 2.00000 91 -12.1769 2.00000 92 -12.0054 2.00000 93 -11.9725 2.00000 94 -11.7512 2.00000 95 -11.7018 2.00000 96 -11.6251 2.00000 97 -11.4681 2.00000 98 -11.4550 2.00000 99 -11.3237 2.00000 100 -11.2134 2.00000 101 -11.1700 2.00000 102 -11.0728 2.00000 103 -11.0446 2.00000 104 -10.9947 2.00000 105 -10.9851 2.00000 106 -10.8996 2.00000 107 -10.8343 2.00000 108 -10.6945 2.00000 109 -10.6583 2.00000 110 -10.5738 2.00000 111 -10.5507 2.00000 112 -10.5351 2.00000 113 -10.4245 2.00000 114 -10.3818 2.00000 115 -10.3449 2.00000 116 -10.2708 2.00000 117 -10.2673 2.00000 118 -10.2075 2.00000 119 -10.1844 2.00000 120 -10.1140 2.00000 121 -10.0542 2.00000 122 -10.0071 2.00000 123 -9.9199 2.00000 124 -9.8003 2.00000 125 -9.7134 2.00000 126 -9.5768 2.00000 127 -9.4750 2.00000 128 -9.4183 2.00000 129 -9.3300 2.00000 130 -9.2197 2.00000 131 -9.1747 2.00000 132 -9.1159 2.00000 133 -9.1038 2.00000 134 -9.0433 2.00000 135 -8.9554 2.00000 136 -8.8608 2.00000 137 -8.8174 2.00000 138 -8.8000 2.00000 139 -8.7888 2.00000 140 -8.7127 2.00000 141 -8.7038 2.00000 142 -8.4691 2.00000 143 -8.4013 2.00000 144 -8.3566 2.00000 145 -8.2855 2.00000 146 -8.1441 2.00000 147 -8.1096 2.00000 148 -8.0805 2.00000 149 -8.0140 2.00000 150 -7.9043 2.00000 151 -7.8691 2.00000 152 -7.8504 2.00000 153 -7.8029 2.00000 154 -7.7827 2.00000 155 -7.7137 2.00000 156 -7.6764 2.00000 157 -7.6297 2.00000 158 -7.5770 2.00000 159 -7.5324 2.00000 160 -7.4274 2.00000 161 -7.3948 2.00000 162 -7.3459 2.00000 163 -7.2991 2.00000 164 -7.2164 2.00000 165 -7.1965 2.00000 166 -7.1589 2.00000 167 -7.1460 2.00000 168 -7.1208 2.00000 169 -7.1187 2.00000 170 -7.1029 2.00000 171 -7.0536 2.00000 172 -7.0315 2.00000 173 -7.0209 2.00000 174 -7.0043 2.00000 175 -6.9661 2.00000 176 -6.9367 2.00000 177 -6.9146 2.00000 178 -6.8937 2.00000 179 -6.8570 2.00000 180 -6.8256 2.00000 181 -6.8165 2.00000 182 -6.8003 2.00000 183 -6.7501 2.00000 184 -6.7437 2.00000 185 -6.6913 2.00000 186 -6.6842 2.00000 187 -6.6632 2.00000 188 -6.6333 2.00000 189 -6.5879 2.00000 190 -6.5697 2.00000 191 -6.5218 2.00000 192 -6.4824 2.00000 193 -6.4623 2.00000 194 -6.4383 2.00000 195 -6.3984 2.00000 196 -6.3869 2.00000 197 -6.3794 2.00000 198 -6.3600 2.00000 199 -6.3392 2.00000 200 -6.2973 2.00000 201 -6.2736 2.00000 202 -6.2260 2.00000 203 -6.1937 2.00000 204 -6.1807 2.00000 205 -6.1456 2.00000 206 -6.1282 2.00000 207 -6.1094 2.00000 208 -6.1035 2.00000 209 -6.0541 2.00000 210 -6.0243 2.00000 211 -6.0052 2.00000 212 -5.9964 2.00000 213 -5.9554 2.00000 214 -5.9441 2.00000 215 -5.9204 2.00000 216 -5.9089 2.00000 217 -5.8925 2.00000 218 -5.8686 2.00000 219 -5.8542 2.00000 220 -5.8311 2.00000 221 -5.7986 2.00000 222 -5.7717 2.00000 223 -5.7533 2.00000 224 -5.7137 2.00000 225 -5.6877 2.00000 226 -5.6809 2.00000 227 -5.6393 2.00000 228 -5.6205 2.00000 229 -5.5802 2.00000 230 -5.5495 2.00000 231 -5.5343 2.00000 232 -5.5162 2.00000 233 -5.5129 2.00000 234 -5.4619 2.00000 235 -5.4495 2.00000 236 -5.4028 2.00000 237 -5.3790 2.00000 238 -5.3584 2.00000 239 -5.3263 2.00000 240 -5.3097 2.00000 241 -5.2878 2.00000 242 -5.2603 2.00000 243 -5.2404 2.00000 244 -5.2020 2.00000 245 -5.1881 2.00000 246 -5.1757 2.00000 247 -5.1227 2.00000 248 -5.1059 2.00000 249 -5.0932 2.00000 250 -5.0841 2.00000 251 -5.0579 2.00000 252 -5.0114 2.00000 253 -4.9786 2.00000 254 -4.9613 2.00000 255 -4.9431 2.00000 256 -4.9199 2.00000 257 -4.8544 2.00000 258 -4.8412 2.00000 259 -4.8179 2.00000 260 -4.7855 2.00000 261 -4.7719 2.00000 262 -4.7390 2.00000 263 -4.6982 2.00000 264 -4.6458 2.00000 265 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-------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3816.78284 174.63425 -2917.19805 -157.98444 2238.76704 1160.47946 Hartree 6026.57401 9721.27124 6551.62341 -293.29958 1141.62728 233.45447 E(xc) -2772.76586 -2774.33304 -2772.04245 1.04043 5.74322 4.96706 Local -10844.88182-18616.58644-12319.37051 479.03864 -3310.25162 -1312.33048 n-local -1259.69077 -1258.78518 -1258.18344 -8.26069 0.20360 -5.25445 augment 137.11596 139.39222 140.79018 -0.37477 2.31229 0.17011 Kinetic 11614.45937 11702.77905 11659.74146 -18.00531 -79.46282 -76.98924 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1575732 -15.8135163 -18.8249992 2.1542853 -1.0610027 4.4969130 in kB -13.1464496 -10.3133245 -12.2773660 1.4049907 -0.6919691 2.9328154 external PRESSURE = -11.9123800 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1619414E-02 (-0.1065314E+00) number of electron 692.0000094 magnetization augmentation part 29.5129972 magnetization free energy = -0.142864947934E+04 energy without entropy= -0.142869737351E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1755608E-02 (-0.2209481E-02) number of electron 692.0000094 magnetization augmentation part 29.5124948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9679 0.9679 free energy = -0.142865123495E+04 energy without entropy= -0.142869900343E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.1206166E-03 (-0.5112876E-04) number of electron 692.0000094 magnetization augmentation part 29.5127019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4794 0.9461 2.0128 free energy = -0.142865111433E+04 energy without entropy= -0.142869899094E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 4) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.8142815E-06 (-0.2901365E-04) number of electron 692.0000094 magnetization augmentation part 29.5128816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 2.2649 0.8794 0.8794 free energy = -0.142865111515E+04 energy without entropy= -0.142869879730E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 5) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.5682959E-06 (-0.5440387E-05) number of electron 692.0000094 magnetization augmentation part 29.5128816 magnetization free energy = -0.142865111458E+04 energy without entropy= -0.142869889273E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.47647 6.49612 -0.020319 -0.030934 -0.034185 0.67215 0.52171 5.07227 -0.002349 0.000905 0.011379 0.60505 1.16799 7.62879 0.036204 0.022605 -0.009361 13.30364 0.97015 8.77629 -0.023296 -0.004963 0.023614 12.13739 0.21013 8.75250 0.004305 -0.002934 -0.006988 11.77296 12.96258 7.66550 0.006494 0.008840 0.000063 11.44203 0.31848 10.04672 -0.009001 -0.002583 0.006552 0.03606 1.49572 10.19002 -0.015190 0.014765 0.010542 11.90270 1.48754 12.20321 0.022279 0.004694 -0.005562 10.55214 1.50379 12.59902 0.005347 -0.000956 0.005635 10.18678 1.95107 0.39736 0.011785 0.003385 -0.007356 11.15874 2.41511 1.28551 -0.018336 -0.000363 0.018083 12.50506 2.37303 0.91465 -0.014548 0.001360 -0.001392 12.87786 1.90155 13.12969 -0.021739 -0.001701 0.015159 9.76161 3.41494 3.04590 0.029432 -0.004080 -0.006875 8.81197 4.06327 2.24884 -0.016742 -0.001433 0.008753 7.74890 4.74647 2.84703 0.010586 0.000074 0.019122 7.62484 4.78644 4.23456 -0.009134 -0.000534 -0.004080 8.57065 4.12192 5.02798 0.010110 -0.000785 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4.46676 -0.000427 -0.003234 -0.027696 8.67978 12.94883 4.87081 0.039419 -0.003718 0.068220 5.61435 1.73012 1.95445 0.041444 -0.008213 0.027308 4.43792 2.47314 2.08158 -0.032438 0.015217 0.018377 3.77081 2.88016 0.92917 0.025256 -0.011764 -0.026157 4.25964 2.54117 13.13420 -0.006914 0.008438 0.024259 5.43539 1.79818 13.03171 -0.000611 0.005028 -0.012307 6.13263 1.39881 0.70074 0.000688 -0.009269 -0.008903 12.08682 6.88023 10.97216 0.007342 0.036740 -0.024597 3.39340 8.55931 1.86089 0.000789 0.008727 0.027127 6.19812 2.16848 8.85795 0.026194 0.059663 0.029468 8.42643 7.49060 12.33404 -0.010809 -0.010177 -0.007010 13.38209 13.07095 4.38804 0.012739 0.007376 0.005255 12.26288 1.06991 10.88750 0.015034 0.001099 -0.019417 6.70318 5.66417 4.89825 -0.012030 -0.018868 -0.012032 3.73488 9.71469 9.46153 0.019260 -0.012483 -0.007767 12.04153 5.05761 7.33666 -0.011030 0.029830 -0.019318 9.30577 10.61284 4.68819 0.005550 -0.010631 -0.012981 3.80769 11.18542 6.73242 0.000771 -0.004732 -0.000782 12.21422 4.87227 12.14057 -0.005092 -0.042105 0.020253 12.54385 8.98177 10.08334 -0.003569 -0.011362 0.005222 3.08936 6.31953 2.50100 0.011050 -0.012111 0.017299 3.32172 10.54111 0.60037 0.015848 0.036466 0.002553 12.26901 11.53217 12.62995 0.015868 0.012913 -0.006047 7.74190 1.06667 10.24420 0.009776 -0.008056 0.023675 4.83622 3.84625 7.96110 0.012058 0.008295 0.007635 9.77161 5.79767 13.27939 -0.009333 0.006087 0.000850 6.53360 8.47009 11.33212 -0.016768 0.002753 -0.004361 10.90838 2.79796 2.59621 0.004003 -0.005679 -0.018141 11.93864 11.34434 5.04503 -0.021173 -0.037539 -0.005437 1.50680 1.25181 4.56989 0.002597 0.000098 -0.002008 10.33628 13.38588 10.30045 -0.014206 -0.001291 0.001195 2.30403 3.66989 10.96084 0.037784 -0.003596 0.044043 1.21240 0.99719 10.83081 0.017398 0.016574 0.016596 4.68918 4.46615 5.11110 -0.004013 -0.006671 -0.007201 8.17594 7.46693 4.89459 0.007103 0.006568 -0.007058 2.00065 8.14083 9.14756 -0.066061 -0.031251 0.009960 5.90188 10.65401 9.35621 -0.030396 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0.86146 0.001603 -0.001135 -0.003330 10.19461 11.51219 10.98577 0.006208 0.001442 -0.008458 8.46574 9.75979 10.86776 -0.011234 -0.003612 -0.004577 1.25847 11.88710 0.10821 0.004591 -0.002535 -0.009799 1.80995 12.57853 2.43112 0.018623 -0.005065 0.002757 11.07604 13.13546 3.23128 -0.011134 0.000446 0.004472 10.52405 12.34884 0.95434 -0.003739 0.001068 -0.005743 1.47255 1.82579 7.59598 -0.003526 -0.003430 0.010349 10.90971 12.29606 7.69777 -0.012465 -0.009182 0.000698 9.78506 1.13452 11.92083 -0.005786 -0.004390 -0.000215 9.13846 1.91567 0.69202 -0.007412 0.000980 -0.001968 13.26413 2.68756 1.63219 0.004709 0.004447 0.008849 0.46501 1.85711 12.87701 0.017617 -0.002822 -0.001432 8.93666 4.10061 1.17036 0.004013 0.001697 -0.013449 7.03105 5.28488 2.22726 -0.011632 0.003838 -0.013640 8.48610 4.16755 6.11600 -0.005696 0.000502 0.004543 10.37930 2.93048 5.05077 0.004678 0.000828 -0.000207 7.23964 9.14178 7.21040 -0.005774 0.000795 0.004899 3.12048 6.19381 7.16324 -0.002328 -0.012928 -0.009559 1.08828 10.19435 9.27761 -0.019045 -0.022516 -0.018346 13.40338 12.19710 9.92189 0.012673 -0.006303 0.001009 3.57385 0.30889 11.51721 -0.001435 -0.001959 -0.003876 4.73401 11.72466 11.00679 -0.001247 0.001615 -0.000826 13.26645 3.38008 11.20376 0.000641 -0.011263 -0.004905 11.51908 3.45390 9.43367 -0.000447 0.001152 -0.001283 1.16521 5.01313 6.89125 -0.002764 -0.009856 0.004351 2.91809 4.37576 8.51429 0.015703 -0.000955 -0.006627 11.81327 7.32406 3.72519 -0.002640 -0.010628 0.005942 9.74304 8.45293 8.23423 -0.002363 -0.000240 0.007908 7.79726 10.69538 2.47099 -0.006363 0.003633 -0.005340 6.39863 12.60832 1.74091 0.004684 -0.001635 0.007877 7.90468 1.42063 5.01752 -0.007889 0.002996 0.001851 9.30871 13.03460 5.75625 -0.026637 0.005065 -0.033259 4.07621 2.73786 3.07644 0.017194 -0.005418 0.002546 2.86247 3.47658 1.02339 -0.019178 0.004841 0.014170 5.82982 1.51387 12.05580 -0.005978 -0.013313 0.003455 7.06307 0.84112 0.60306 0.001830 -0.000490 0.006500 11.30826 6.61890 10.35811 0.000865 -0.004749 0.006902 3.72190 2.86086 12.24381 -0.001510 -0.001792 0.002655 ----------------------------------------------------------------------------------- total drift: -0.021390 -0.015750 0.039159 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6511145809 eV energy without entropy= -1428.6988927313 energy(sigma->0) = -1428.66704063 d Force =-0.1010176E-03[-0.506E-03, 0.304E-03] d Energy = 0.1513625E-04-0.116E-03 d Force =-0.2843500E+01[-0.284E+01,-0.285E+01] d Ewald =-0.2843499E+01-0.486E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5021138E-03 (-0.4149389E-01) number of electron 692.0000092 magnetization augmentation part 29.5112698 magnetization free energy = -0.142865061304E+04 energy without entropy= -0.142869832636E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.6564409E-03 (-0.8523667E-03) number of electron 692.0000092 magnetization augmentation part 29.5116228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9658 0.9658 free energy = -0.142865126948E+04 energy without entropy= -0.142869903716E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.5318833E-04 (-0.2032198E-04) number of electron 692.0000092 magnetization augmentation part 29.5114492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 0.9580 1.9944 free energy = -0.142865121629E+04 energy without entropy= -0.142869890783E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.2875800E-05 (-0.1117517E-04) number of electron 692.0000092 magnetization augmentation part 29.5113331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 2.2399 0.8877 0.8877 free energy = -0.142865121341E+04 energy without entropy= -0.142869899673E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 5) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.6599294E-08 (-0.2009737E-05) number of electron 692.0000092 magnetization augmentation part 29.5113331 magnetization free energy = -0.142865121341E+04 energy without entropy= -0.142869892613E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1538 2 -55.2513 3 -55.2663 4 -57.1709 5 -55.1131 6 -55.3184 7 -55.3352 8 -55.2213 9 -57.2613 10 -57.2796 11 -55.3720 12 -54.4577 13 -54.3352 14 -55.8878 15 -54.3904 16 -54.5061 17 -55.6909 18 -54.2697 19 -54.3714 20 -55.4128 21 -54.4222 22 -54.2633 23 -57.4336 24 -55.5422 25 -55.5350 26 -57.4708 27 -55.4387 28 -55.5461 29 -55.5131 30 -55.3599 31 -57.4085 32 -57.4505 33 -55.3231 34 -54.1333 35 -54.0797 36 -55.4462 37 -53.8965 38 -54.1541 39 -55.5877 40 -54.1558 41 -54.3224 42 -55.2695 43 -54.2831 44 -54.1432 45 -57.3208 46 -55.3480 47 -55.4272 48 -57.3119 49 -55.2963 50 -55.4989 51 -55.2706 52 -55.2167 53 -56.9523 54 -57.5123 55 -55.3802 56 -54.2123 57 -54.3013 58 -55.7100 59 -54.1846 60 -54.2807 61 -55.9883 62 -54.3993 63 -54.5703 64 -55.4125 65 -54.6716 66 -54.5149 67 -57.2308 68 -55.4038 69 -55.3967 70 -57.2869 71 -55.2390 72 -55.3412 73 -55.3927 74 -55.3236 75 -57.3318 76 -57.1729 77 -55.3211 78 -54.1850 79 -54.2383 80 -55.7611 81 -54.1486 82 -54.1959 83 -56.4710 84 -55.0564 85 -55.0442 86 -56.0642 87 -55.1982 88 -54.6379 89 -57.8880 90 -55.6146 91 -55.6201 92 -57.7317 93 -55.4263 94 -55.4535 95 -55.4353 96 -55.4141 97 -57.3588 98 -57.3049 99 -55.4483 100 -54.5502 101 -54.4334 102 -55.8744 103 -54.3241 104 -54.5286 105 -55.4668 106 -53.7951 107 -53.8571 108 -53.6497 109 -53.9803 110 -54.0545 111 -70.2713 112 -70.6359 113 -70.9131 114 -70.8778 115 -70.6978 116 -70.5746 117 -70.6068 118 -70.7001 119 -71.2036 120 -70.8045 121 -77.2759 122 -75.8446 123 -75.8172 124 -75.9641 125 -76.0181 126 -76.8752 127 -76.1078 128 -76.1904 129 -76.1446 130 -76.1547 131 -77.3005 132 -76.0997 133 -75.9476 134 -75.5329 135 -75.7727 136 -77.1923 137 -75.8621 138 -76.0198 139 -76.0181 140 -75.8809 141 -77.1310 142 -76.7079 143 -76.4549 144 -76.0749 145 -75.9947 146 -37.9700 147 -38.1306 148 -37.6413 149 -37.6415 150 -37.7678 151 -37.7840 152 -37.4792 153 -37.5247 154 -37.7577 155 -37.6627 156 -38.4092 157 -38.2194 158 -37.2911 159 -37.4122 160 -36.9777 161 -37.2979 162 -37.3459 163 -37.4378 164 -37.5872 165 -37.4540 166 -38.2997 167 -38.1400 168 -37.2408 169 -37.7246 170 -37.4165 171 -37.4469 172 -37.6387 173 -37.7345 174 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----------------------------------------------------------------------------------- total drift: -0.036540 -0.018027 0.021991 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6512134056 eV energy without entropy= -1428.6989261328 energy(sigma->0) = -1428.66711765 d Force = 0.1011296E-03[-0.114E-03, 0.316E-03] d Energy = 0.9882468E-04 0.230E-05 d Force = 0.1775374E+01[ 0.178E+01, 0.177E+01] d Ewald = 0.1775373E+01 0.676E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5104972E-03 (-0.8517843E-01) number of electron 692.0000093 magnetization augmentation part 29.5116461 magnetization free energy = -0.142865070291E+04 energy without entropy= -0.142869840931E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1420193E-02 (-0.1789771E-02) number of electron 692.0000093 magnetization augmentation part 29.5113364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9755 0.9755 free energy = -0.142865212311E+04 energy without entropy= -0.142869980053E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.9982409E-04 (-0.4212140E-04) number of electron 692.0000093 magnetization augmentation part 29.5115005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 0.9811 2.0321 free energy = -0.142865202328E+04 energy without entropy= -0.142869969699E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.4971131E-05 (-0.2061776E-04) number of electron 692.0000093 magnetization augmentation part 29.5114423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 2.2790 0.9471 0.9471 free energy = -0.142865201831E+04 energy without entropy= -0.142869956371E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 5) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.8490315E-06 (-0.3934976E-05) number of electron 692.0000093 magnetization augmentation part 29.5114423 magnetization free energy = -0.142865201916E+04 energy without entropy= -0.142869961322E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1533 2 -55.2514 3 -55.2666 4 -57.1725 5 -55.1142 6 -55.3196 7 -55.3365 8 -55.2212 9 -57.2615 10 -57.2795 11 -55.3731 12 -54.4583 13 -54.3354 14 -55.8889 15 -54.3918 16 -54.5070 17 -55.6915 18 -54.2697 19 -54.3714 20 -55.4134 21 -54.4225 22 -54.2635 23 -57.4336 24 -55.5405 25 -55.5330 26 -57.4700 27 -55.4378 28 -55.5445 29 -55.5116 30 -55.3587 31 -57.4075 32 -57.4502 33 -55.3233 34 -54.1340 35 -54.0801 36 -55.4464 37 -53.8976 38 -54.1553 39 -55.5861 40 -54.1541 41 -54.3213 42 -55.2681 43 -54.2822 44 -54.1420 45 -57.3205 46 -55.3487 47 -55.4278 48 -57.3120 49 -55.2973 50 -55.4994 51 -55.2703 52 -55.2168 53 -56.9521 54 -57.5138 55 -55.3794 56 -54.2111 57 -54.3006 58 -55.7095 59 -54.1844 60 -54.2803 61 -55.9875 62 -54.3977 63 -54.5687 64 -55.4110 65 -54.6709 66 -54.5136 67 -57.2297 68 -55.4039 69 -55.3965 70 -57.2852 71 -55.2394 72 -55.3416 73 -55.3923 74 -55.3232 75 -57.3315 76 -57.1756 77 -55.3230 78 -54.1857 79 -54.2393 80 -55.7627 81 -54.1502 82 -54.1977 83 -56.4697 84 -55.0584 85 -55.0448 86 -56.0651 87 -55.1996 88 -54.6395 89 -57.8861 90 -55.6141 91 -55.6196 92 -57.7324 93 -55.4266 94 -55.4530 95 -55.4356 96 -55.4139 97 -57.3573 98 -57.3066 99 -55.4487 100 -54.5498 101 -54.4333 102 -55.8756 103 -54.3231 104 -54.5282 105 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-37.8971 183 -38.1209 184 -38.1971 185 -37.7546 186 -38.3357 187 -38.3698 188 -37.7126 189 -37.7517 190 -37.6120 191 -37.8176 192 -36.8868 193 -37.0551 194 -37.3297 195 -37.5781 196 -39.8424 197 -36.8008 E-fermi : -0.3973 XC(G=0): -7.3462 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9991 2.00000 2 -22.6753 2.00000 3 -22.6730 2.00000 4 -22.6292 2.00000 5 -22.6095 2.00000 6 -22.5792 2.00000 7 -22.5502 2.00000 8 -22.5390 2.00000 9 -22.4774 2.00000 10 -22.4471 2.00000 11 -22.4103 2.00000 12 -22.3989 2.00000 13 -22.3534 2.00000 14 -22.2954 2.00000 15 -22.2270 2.00000 16 -22.1052 2.00000 17 -22.0879 2.00000 18 -21.9832 2.00000 19 -21.9333 2.00000 20 -21.9060 2.00000 21 -21.8825 2.00000 22 -21.8639 2.00000 23 -21.7974 2.00000 24 -21.7419 2.00000 25 -21.4942 2.00000 26 -20.2849 2.00000 27 -19.9570 2.00000 28 -19.8924 2.00000 29 -19.8798 2.00000 30 -19.7761 2.00000 31 -19.7460 2.00000 32 -19.7338 2.00000 33 -19.6960 2.00000 34 -19.6547 2.00000 35 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-0.018090 0.006627 12.26958 11.53248 12.62988 0.005131 -0.000171 -0.016759 7.74165 1.06669 10.24519 0.002591 -0.004042 0.015693 4.83693 3.84665 7.96103 0.004994 0.008640 0.001377 9.77153 5.79795 13.27947 0.002417 0.003033 0.008381 6.53382 8.47041 11.33184 -0.024543 0.023058 -0.007441 10.90805 2.79805 2.59605 0.009791 -0.008095 -0.015416 11.93840 11.34405 5.04491 0.003257 0.004493 0.003724 1.50688 1.25165 4.56983 -0.003513 -0.004482 0.004264 10.33593 13.38621 10.30022 -0.014345 -0.000690 0.002880 2.30506 3.66939 10.96080 -0.031658 -0.007095 -0.039073 1.21217 0.99708 10.83099 0.018306 0.009431 0.013475 4.68894 4.46609 5.11071 -0.003578 -0.002027 -0.003653 8.17582 7.46684 4.89468 0.000707 0.003650 -0.003683 2.00007 8.14027 9.14746 -0.002816 -0.004588 -0.000298 5.90135 10.65385 9.35597 -0.004213 0.006095 0.003739 6.26296 1.45305 3.14708 -0.004312 0.016684 -0.000367 10.53448 5.69054 9.02047 -0.002694 -0.001091 0.002742 13.02720 4.92141 5.20320 0.012486 -0.008730 -0.017911 8.77923 10.91306 6.95674 -0.009032 0.007098 0.010844 10.23915 9.72911 2.73331 0.002078 -0.005604 0.007522 1.35919 9.93086 11.91332 0.004598 0.001099 -0.000593 1.05579 5.30949 0.52531 -0.006341 -0.004798 -0.003879 5.23633 10.42802 2.42476 -0.006600 -0.001893 0.000055 5.40603 11.69558 4.55553 -0.002308 -0.000524 -0.006571 2.20844 9.32119 6.20668 0.016694 0.018426 -0.003158 2.05316 8.04305 4.07979 -0.002182 0.011097 0.011193 6.52086 11.65253 6.73083 0.010137 -0.003091 0.002515 7.53931 0.10733 7.74646 -0.002291 -0.003094 0.007361 3.62696 1.75244 8.50356 -0.010334 -0.011955 0.001005 2.60127 13.24184 7.49640 -0.010590 -0.005717 -0.005857 5.41375 6.22925 9.64266 0.011513 0.014101 0.004594 8.92094 3.33402 11.90556 0.000866 -0.004490 -0.000868 10.27975 7.76763 0.77843 -0.002367 0.002077 0.009495 12.01739 9.51057 0.86157 0.001179 -0.001155 -0.002546 10.19533 11.51196 10.98497 0.007596 -0.002154 -0.003249 8.46631 9.75959 10.86708 -0.004372 -0.002174 -0.000292 1.25886 11.88703 0.10816 -0.004690 0.001251 -0.000625 1.81022 12.57836 2.43129 0.006639 -0.005314 -0.002142 11.07596 13.13541 3.23099 -0.009343 0.000369 0.004380 10.52421 12.34908 0.95387 0.000691 0.001796 -0.003381 1.47245 1.82545 7.59611 0.013916 0.008684 0.008165 10.90932 12.29614 7.69762 -0.003596 -0.001678 0.001117 9.78473 1.13473 11.92074 -0.004246 -0.003942 -0.000073 9.13816 1.91581 0.69184 -0.001309 0.000904 -0.004582 13.26393 2.68752 1.63217 0.000398 0.002288 0.003796 0.46494 1.85702 12.87693 0.007326 -0.002182 0.001318 8.93642 4.10069 1.17013 0.002221 0.001703 -0.008395 7.03072 5.28496 2.22698 -0.004804 -0.001180 -0.006453 8.48584 4.16766 6.11595 -0.004226 -0.000558 0.000899 10.37907 2.93068 5.05057 0.004454 0.000413 -0.000387 7.23928 9.14169 7.21045 0.007295 0.008740 0.003750 3.12023 6.19359 7.16287 0.002458 -0.008270 -0.008954 1.08784 10.19408 9.27746 -0.008485 -0.009034 -0.010315 13.40316 12.19686 9.92191 0.003792 -0.005937 -0.000290 3.57367 0.30858 11.51712 -0.003529 0.000139 -0.003320 4.73377 11.72454 11.00665 0.001587 0.002274 0.001067 13.26690 3.37990 11.20359 -0.000354 -0.008718 0.002419 11.51922 3.45408 9.43397 0.000462 0.000519 -0.000290 1.16512 5.01265 6.89084 -0.001681 -0.008345 0.002751 2.91833 4.37523 8.51356 0.007702 -0.003960 -0.002478 11.81317 7.32364 3.72516 -0.005370 -0.008452 0.012099 9.74305 8.45272 8.23441 -0.000315 -0.001893 0.004004 7.79713 10.69572 2.47109 -0.005548 -0.004218 -0.007178 6.39883 12.60845 1.74098 -0.000589 -0.003485 -0.000091 7.90500 1.42051 5.01762 -0.008908 0.006847 0.002319 9.30863 13.03455 5.75623 -0.010916 0.006599 -0.009982 4.07706 2.73824 3.07684 0.013092 -0.002898 0.005939 2.86248 3.47668 1.02408 -0.009587 -0.001129 0.011353 5.82909 1.51334 12.05608 -0.004718 -0.013573 -0.003006 7.06300 0.84099 0.60303 -0.000545 0.000786 0.004695 11.30853 6.61840 10.35826 0.000534 -0.003698 0.005836 3.72136 2.86047 12.24422 0.000703 -0.003170 0.009710 ----------------------------------------------------------------------------------- total drift: -0.011202 -0.013514 0.028377 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6520191619 eV energy without entropy= -1428.6996132243 energy(sigma->0) = -1428.66788385 d Force = 0.8011669E-03[ 0.308E-03, 0.129E-02] d Energy = 0.8057564E-03-0.459E-05 d Force =-0.1211964E+01[-0.121E+01,-0.122E+01] d Ewald =-0.1211963E+01-0.428E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000806 1 .order -0.000801 -0.001295 -0.000308 (g-gl).g = 0.382E-02 g.g = 0.341E-02 gl.gl = 0.407E-02 g(Force) = 0.341E-02 g(Stress)= 0.000E+00 ortho = 0.498E-03 gamma = 0.94000 trial = 0.33353 opt step = 0.43743 (harmonic = 0.43743) maximal distance =0.00353400 next E = -1428.652062 (d E = -0.00085) -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.6 % volume of typ 2: 0.7 % volume of typ 3: 1.7 % volume of typ 4: 0.3 % total charge # of ion s p d tot ------------------------------------------ 1 0.697 1.454 0.093 2.244 2 0.700 1.506 0.037 2.244 3 0.700 1.498 0.037 2.235 4 0.696 1.442 0.092 2.230 5 0.699 1.491 0.033 2.223 6 0.699 1.507 0.038 2.244 7 0.699 1.506 0.037 2.243 8 0.696 1.490 0.033 2.219 9 0.697 1.443 0.090 2.231 10 0.698 1.441 0.090 2.230 11 0.682 1.489 0.047 2.218 12 0.696 1.494 0.033 2.223 13 0.692 1.510 0.032 2.234 14 0.689 1.455 0.057 2.200 15 0.695 1.510 0.032 2.237 16 0.696 1.499 0.033 2.228 17 0.688 1.459 0.055 2.201 18 0.696 1.504 0.032 2.232 19 0.695 1.494 0.032 2.222 20 0.683 1.489 0.047 2.218 21 0.697 1.502 0.033 2.232 22 0.699 1.513 0.033 2.245 23 0.698 1.444 0.091 2.233 24 0.700 1.505 0.038 2.242 25 0.700 1.512 0.038 2.250 26 0.698 1.451 0.092 2.241 27 0.696 1.492 0.033 2.221 28 0.700 1.508 0.038 2.246 29 0.701 1.511 0.038 2.250 30 0.697 1.491 0.033 2.221 31 0.698 1.448 0.091 2.237 32 0.697 1.444 0.091 2.231 33 0.682 1.480 0.046 2.208 34 0.697 1.502 0.033 2.231 35 0.697 1.509 0.033 2.239 36 0.689 1.453 0.054 2.196 37 0.698 1.506 0.032 2.236 38 0.694 1.496 0.032 2.223 39 0.689 1.451 0.055 2.195 40 0.694 1.499 0.031 2.225 41 0.695 1.489 0.032 2.216 42 0.682 1.485 0.046 2.213 43 0.699 1.501 0.033 2.233 44 0.698 1.512 0.033 2.242 45 0.700 1.455 0.092 2.247 46 0.701 1.520 0.039 2.260 47 0.698 1.498 0.037 2.232 48 0.695 1.434 0.090 2.219 49 0.694 1.491 0.033 2.218 50 0.698 1.494 0.037 2.229 51 0.703 1.519 0.039 2.261 52 0.697 1.497 0.033 2.227 53 0.696 1.459 0.093 2.247 54 0.657 1.364 0.059 2.079 55 0.680 1.472 0.045 2.197 56 0.694 1.496 0.032 2.222 57 0.693 1.506 0.032 2.231 58 0.686 1.450 0.054 2.190 59 0.695 1.501 0.032 2.228 60 0.694 1.494 0.032 2.220 61 0.686 1.446 0.055 2.187 62 0.693 1.504 0.031 2.229 63 0.697 1.487 0.033 2.216 64 0.680 1.482 0.046 2.208 65 0.696 1.492 0.033 2.221 66 0.694 1.504 0.032 2.230 67 0.695 1.431 0.090 2.217 68 0.697 1.492 0.036 2.225 69 0.700 1.509 0.038 2.247 70 0.700 1.452 0.092 2.245 71 0.697 1.494 0.033 2.224 72 0.702 1.511 0.038 2.251 73 0.698 1.505 0.037 2.240 74 0.695 1.483 0.032 2.210 75 0.695 1.437 0.089 2.221 76 0.697 1.443 0.091 2.231 77 0.681 1.478 0.045 2.203 78 0.696 1.502 0.033 2.231 79 0.694 1.509 0.033 2.236 80 0.685 1.444 0.053 2.182 81 0.695 1.501 0.032 2.227 82 0.695 1.490 0.032 2.217 83 0.703 1.434 0.076 2.213 84 0.674 1.492 0.031 2.197 85 0.696 1.477 0.031 2.204 86 0.683 1.483 0.047 2.212 87 0.703 1.480 0.033 2.216 88 0.704 1.503 0.031 2.238 89 0.700 1.443 0.090 2.233 90 0.700 1.517 0.038 2.256 91 0.697 1.505 0.037 2.239 92 0.698 1.435 0.090 2.223 93 0.695 1.486 0.033 2.214 94 0.701 1.501 0.037 2.239 95 0.703 1.512 0.038 2.253 96 0.697 1.495 0.033 2.225 97 0.698 1.450 0.091 2.240 98 0.699 1.442 0.092 2.232 99 0.682 1.492 0.047 2.221 100 0.695 1.493 0.033 2.221 101 0.691 1.505 0.032 2.228 102 0.687 1.454 0.057 2.198 103 0.697 1.510 0.032 2.239 104 0.696 1.500 0.033 2.230 105 0.688 1.452 0.055 2.194 106 0.697 1.501 0.032 2.230 107 0.696 1.487 0.033 2.216 108 0.696 1.499 0.033 2.227 109 0.695 1.492 0.033 2.221 110 0.693 1.508 0.032 2.233 111 0.973 2.267 0.027 3.267 112 0.967 2.229 0.032 3.228 113 0.966 2.236 0.032 3.235 114 0.965 2.226 0.031 3.222 115 0.966 2.232 0.032 3.230 116 0.960 2.217 0.030 3.207 117 0.965 2.232 0.032 3.228 118 0.964 2.219 0.031 3.213 119 0.966 2.227 0.031 3.224 120 0.966 2.243 0.033 3.242 121 1.244 2.932 0.022 4.198 122 1.277 2.880 0.023 4.180 123 1.276 2.877 0.023 4.177 124 1.279 2.870 0.024 4.173 125 1.278 2.875 0.024 4.177 126 1.248 2.912 0.021 4.181 127 1.281 2.869 0.025 4.175 128 1.278 2.882 0.024 4.184 129 1.280 2.876 0.024 4.181 130 1.279 2.874 0.024 4.177 131 1.244 2.922 0.021 4.188 132 1.276 2.887 0.023 4.186 133 1.280 2.869 0.024 4.173 134 1.277 2.885 0.023 4.185 135 1.278 2.867 0.022 4.166 136 1.250 2.903 0.019 4.172 137 1.281 2.870 0.025 4.176 138 1.276 2.886 0.023 4.185 139 1.276 2.879 0.023 4.178 140 1.281 2.875 0.024 4.180 141 1.247 2.925 0.022 4.195 142 1.273 2.889 0.023 4.185 143 1.281 2.870 0.024 4.175 144 1.276 2.879 0.023 4.178 145 1.280 2.880 0.024 4.184 146 0.162 0.002 0.000 0.164 147 0.162 0.002 0.000 0.164 148 0.165 0.002 0.000 0.167 149 0.164 0.002 0.000 0.166 150 0.164 0.002 0.000 0.166 151 0.165 0.002 0.000 0.167 152 0.164 0.002 0.000 0.166 153 0.164 0.002 0.000 0.166 154 0.166 0.002 0.000 0.168 155 0.165 0.002 0.000 0.167 156 0.163 0.002 0.000 0.165 157 0.161 0.002 0.000 0.164 158 0.165 0.002 0.000 0.167 159 0.165 0.002 0.000 0.167 160 0.162 0.002 0.000 0.164 161 0.164 0.002 0.000 0.166 162 0.163 0.002 0.000 0.165 163 0.163 0.002 0.000 0.166 164 0.165 0.002 0.000 0.168 165 0.164 0.002 0.000 0.166 166 0.163 0.002 0.000 0.166 167 0.161 0.002 0.000 0.163 168 0.162 0.002 0.000 0.165 169 0.165 0.002 0.000 0.167 170 0.163 0.002 0.000 0.166 171 0.164 0.002 0.000 0.166 172 0.164 0.002 0.000 0.166 173 0.164 0.002 0.000 0.167 174 0.165 0.002 0.000 0.167 175 0.164 0.002 0.000 0.166 176 0.162 0.002 0.000 0.164 177 0.164 0.002 0.000 0.166 178 0.163 0.002 0.000 0.166 179 0.167 0.002 0.000 0.169 180 0.163 0.002 0.000 0.166 181 0.164 0.002 0.000 0.166 182 0.159 0.002 0.000 0.161 183 0.163 0.002 0.000 0.166 184 0.164 0.002 0.000 0.166 185 0.162 0.002 0.000 0.164 186 0.162 0.002 0.000 0.164 187 0.162 0.002 0.000 0.164 188 0.164 0.002 0.000 0.166 189 0.164 0.002 0.000 0.166 190 0.164 0.002 0.000 0.167 191 0.165 0.002 0.000 0.168 192 0.162 0.002 0.000 0.164 193 0.166 0.002 0.000 0.168 194 0.166 0.002 0.000 0.169 195 0.165 0.002 0.000 0.168 196 0.152 0.004 0.000 0.157 197 0.164 0.002 0.000 0.166 -------------------------------------------------- tot 126.35 257.76 6.08 390.19 total amount of memory used by VASP MPI-rank0 226975. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25578. kBytes fftplans : 24743. kBytes grid : 63739. kBytes one-center: 605. kBytes wavefun : 82310. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 9722.854 User time (sec): 7224.934 System time (sec): 2497.921 Elapsed time (sec): 9777.495 Maximum memory used (kb): 601732. Average memory used (kb): N/A Minor page faults: 1567239 Major page faults: 0 Voluntary context switches: 177262