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 1.22 111 1.39 2 1.48 2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.48 3 0.029 0.591 0.882- 5 1.39 2 1.40 4 1.49 4 0.948 0.600 0.806- 123 1.22 111 1.40 3 1.49 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 1.40 10 1.48 7 0.152 0.535 0.034- 8 1.39 6 1.40 9 1.48 8 0.084 0.464 0.001- 147 1.09 2 1.39 7 1.39 9 0.215 0.532 0.124- 124 1.22 112 1.42 7 1.48 10 0.224 0.692 0.055- 125 1.22 112 1.42 6 1.48 11 0.272 0.673 0.231- 12 1.39 16 1.40 112 1.42 12 0.341 0.749 0.241- 148 1.08 13 1.39 11 1.39 13 0.347 0.802 0.330- 149 1.09 14 1.39 12 1.39 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- 22 1.39 121 1.39 18 1.39 18 0.435 0.918 0.523- 152 1.09 17 1.39 19 1.39 19 0.478 0.002 0.566- 153 1.09 18 1.39 20 1.39 20 0.418 0.077 0.605- 19 1.39 21 1.40 113 1.42 21 0.314 0.070 0.599- 154 1.09 22 1.38 20 1.40 22 0.272 0.987 0.557- 155 1.09 21 1.38 17 1.39 23 0.533 0.153 0.731- 127 1.22 113 1.42 24 1.49 24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.49 25 0.471 0.315 0.728- 27 1.39 24 1.40 26 1.47 26 0.420 0.256 0.651- 128 1.22 113 1.41 25 1.47 27 0.455 0.414 0.754- 156 1.09 28 1.39 25 1.39 28 0.520 0.450 0.826- 27 1.39 29 1.40 32 1.49 29 0.593 0.390 0.869- 30 1.39 28 1.40 31 1.48 30 0.606 0.290 0.846- 157 1.09 24 1.39 29 1.39 31 0.656 0.453 0.933- 129 1.22 114 1.42 29 1.48 32 0.534 0.553 0.862- 130 1.22 114 1.42 28 1.49 33 0.688 0.636 0.932- 34 1.40 38 1.40 114 1.43 34 0.762 0.631 0.004- 158 1.08 35 1.39 33 1.40 35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.39 36 0.833 0.782 0.939- 35 1.39 37 1.39 126 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 1.40 39 0.934 0.889 0.032- 126 1.38 44 1.39 40 1.40 40 0.033 0.899 0.059- 162 1.09 41 1.39 39 1.40 41 0.057 0.928 0.156- 163 1.09 42 1.39 40 1.39 42 0.981 0.950 0.222- 41 1.39 43 1.40 115 1.42 43 0.881 0.948 0.191- 164 1.09 44 1.37 42 1.40 44 0.858 0.917 0.096- 165 1.09 43 1.37 39 1.39 45 0.932 0.914 0.393- 132 1.22 115 1.40 46 1.46 46 0.936 0.967 0.488- 52 1.38 47 1.40 45 1.46 47 0.014 0.036 0.483- 49 1.39 46 1.40 48 1.50 48 0.050 0.040 0.377- 133 1.22 115 1.42 47 1.50 49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.39 50 0.989 0.072 0.652- 51 1.39 49 1.39 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 1.38 51 1.39 53 0.851 0.023 0.747- 134 1.23 116 1.39 51 1.47 54 0.004 0.111 0.757- 136 1.43 116 1.48 50 1.52 84 1.58 55 0.885 0.109 0.907- 60 1.40 56 1.41 116 1.42 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 1.39 58 0.830 0.178 0.097- 131 1.38 57 1.39 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 1.40 61 0.727 0.251 0.227- 131 1.38 66 1.40 62 1.40 62 0.656 0.299 0.168- 172 1.08 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 1.43 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 1.21 117 1.43 68 1.51 68 0.381 0.484 0.472- 74 1.39 69 1.40 67 1.51 69 0.464 0.547 0.471- 71 1.39 68 1.40 70 1.48 70 0.534 0.511 0.395- 138 1.22 117 1.40 69 1.48 71 0.475 0.627 0.535- 176 1.09 72 1.38 69 1.39 72 0.395 0.643 0.599- 71 1.38 73 1.40 76 1.48 73 0.309 0.585 0.596- 74 1.39 72 1.40 75 1.49 74 0.300 0.503 0.533- 177 1.09 68 1.39 73 1.39 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 1.48 77 0.227 0.801 0.744- 78 1.40 82 1.40 118 1.43 78 0.126 0.812 0.723- 178 1.09 79 1.39 77 1.40 79 0.076 0.899 0.750- 179 1.08 78 1.39 80 1.40 80 0.129 0.979 0.790- 79 1.40 136 1.40 81 1.40 81 0.227 0.965 0.818- 180 1.09 82 1.39 80 1.40 82 0.276 0.876 0.797- 181 1.09 81 1.39 77 1.40 83 0.111 0.271 0.747- 135 1.23 88 1.45 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 1.35 84 1.50 86 0.963 0.320 0.604- 85 1.35 119 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 1.45 89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.46 90 0.807 0.519 0.521- 96 1.39 91 1.40 89 1.46 91 0.855 0.498 0.431- 93 1.39 90 1.40 92 1.48 92 0.913 0.406 0.445- 143 1.22 119 1.43 91 1.48 93 0.846 0.560 0.348- 186 1.09 91 1.39 94 1.39 94 0.789 0.645 0.364- 95 1.39 93 1.39 98 1.48 95 0.751 0.669 0.457- 96 1.38 94 1.39 97 1.47 96 0.756 0.607 0.539- 187 1.09 95 1.38 90 1.39 97 0.693 0.762 0.448- 144 1.23 120 1.39 95 1.47 98 0.750 0.718 0.291- 145 1.21 120 1.41 94 1.48 99 0.640 0.868 0.308- 100 1.39 104 1.40 120 1.41 100 0.581 0.860 0.223- 188 1.09 99 1.39 101 1.39 101 0.522 0.939 0.192- 189 1.09 100 1.39 102 1.40 102 0.522 0.027 0.248- 141 1.37 103 1.39 101 1.40 103 0.584 0.037 0.330- 190 1.09 104 1.38 102 1.39 104 0.643 0.958 0.360- 191 1.08 103 1.38 99 1.40 105 0.414 0.128 0.144- 141 1.38 110 1.39 106 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 1.39 108 0.318 0.189 0.972- 197 1.08 107 1.39 109 1.39 109 0.406 0.135 0.966- 194 1.09 110 1.39 108 1.39 110 0.455 0.105 0.052- 195 1.09 109 1.39 105 1.39 111 0.895 0.511 0.813- 196 1.02 1 1.39 4 1.40 112 0.252 0.630 0.136- 11 1.42 10 1.42 9 1.42 113 0.459 0.160 0.656- 26 1.41 23 1.42 20 1.42 114 0.624 0.552 0.918- 32 1.42 31 1.42 33 1.43 115 0.994 0.966 0.326- 45 1.40 42 1.42 48 1.42 116 0.912 0.078 0.809- 53 1.39 55 1.42 54 1.48 117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.43 118 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 1.43 120 0.691 0.785 0.346- 97 1.39 99 1.41 98 1.41 121 0.281 0.824 0.499- 14 1.37 17 1.39 122 0.904 0.362 0.899- 1 1.22 123 0.930 0.667 0.748- 4 1.22 124 0.230 0.463 0.181- 9 1.22 125 0.247 0.779 0.045- 10 1.22 126 0.910 0.852 0.938- 39 1.38 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 1.22 131 0.812 0.206 0.194- 61 1.38 58 1.38 132 0.887 0.838 0.375- 45 1.22 133 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 1.23 136 0.092 0.075 0.805- 80 1.40 54 1.43 137 0.350 0.329 0.380- 67 1.21 138 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 1.21 146 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 1.08 149 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 1.08 159 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 1.08 173 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 1.08 192 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 1.02 197 0.279 0.214 0.906- 108 1.08 LATTYP: Found a simple tetragonal cell. ALAT = 13.4707392100 C/A-ratio = 0.9949999997 Lattice vectors: A1 = ( 13.4707392100, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 13.4707392100, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 13.4033855100) 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 : 2432.1893 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 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 0.074234976 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 1.000000000 Length of vectors 0.074234976 0.074234976 0.074608016 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 = 2696 max aug-charges IRDMAX= 2029 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, 8.64, 8.68 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.28, 17.28, 17.36 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 21.97 21.86*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. = 12.35 83.32 Fermi-wavevector in a.u.,A,eV,Ry = 1.076741 2.034745 15.774190 1.159370 Thomas-Fermi vector in A = 2.212633 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 : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 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 5.99171933 11.80785307 0.29685293 6.68924431 12.40270135 0.38449342 7.96367983 11.82760269 12.77468524 8.08001677 10.80229315 1.30759630 8.90636149 12.26323537 2.11928903 8.48970007 13.30607264 2.04546924 7.20559176 0.45863088 1.13761794 6.25386329 0.01311615 2.89767374 7.17246896 1.66839767 3.01492494 9.31821452 0.74011605 3.65981085 9.06625889 3.09446052 4.59311701 10.09097951 3.23519955 4.67749152 10.80283574 4.42693330 3.82322546 10.46801243 5.47041527 2.89482737 9.42778322 5.33739552 2.81315846 8.72765583 4.15393998 4.46542814 12.27002002 6.98141994 5.85352585 12.37210182 7.01207281 6.43538028 0.03126154 7.58184000 5.62536951 1.03882380 8.10553480 4.23256162 0.94366556 8.03047491 3.65800510 13.29235093 7.46459536 7.18153504 2.06214104 9.79249107 7.29914617 3.43136826 10.36214836 6.33814094 4.24487738 9.75677493 5.65280981 3.44869783 8.72150240 6.13258393 5.57501468 10.10906402 7.00671569 6.05770359 11.06979806 7.98763687 5.25171478 11.65030646 8.15870852 3.90775866 11.34073342 8.84091552 6.10533438 12.50002467 7.19903326 7.45025069 11.55262982 9.26140814 8.56329126 12.49199202 10.26621362 8.50360498 0.05608781 11.25680692 9.47612365 0.08468192 11.22548813 10.53096497 12.58386834 10.18868695 10.63594351 11.66183913 9.20802657 9.65085584 11.60983252 12.58082379 11.97290482 0.42246975 0.44958781 12.10537836 0.79551559 0.76811421 12.50277688 2.09324170 13.20824354 12.80131783 2.98114227 11.87398190 12.77594785 2.55375790 11.55496759 12.34797384 1.28786939 12.55744235 12.31817899 5.26414615 12.61066067 13.03243692 6.53799466 0.19311652 0.48252821 6.47302403 0.67483783 0.53567135 5.05491595 0.61227419 1.17342599 7.60132236 13.31585144 0.96687632 8.74531753 12.15272140 0.20221344 8.72122816 11.78704674 12.89052591 7.63770786 11.45874287 0.30716464 10.00994451 0.04728229 1.49321528 10.15216006 11.92442120 1.47420523 12.15680123 10.57499327 1.48702709 12.55292743 10.21070569 1.93088727 0.41326203 11.18267650 2.39532172 1.29614920 12.52741689 2.36334663 0.92257580 12.89972441 1.89423743 13.07592405 9.78822518 3.38492950 3.04832272 8.84048297 4.02927187 2.24985865 7.77335162 4.71052164 2.83882700 7.64395628 4.75248057 4.21855797 8.58806974 4.09170780 5.01368727 9.64904658 3.40666629 4.43716812 5.40973005 5.37812097 5.37896210 5.13503919 6.51901256 6.32249342 6.24481095 7.37251105 6.31282073 7.18741353 6.88409640 5.28863615 6.39233279 8.45202242 7.17626160 5.32319928 8.65972923 8.03177731 4.16913950 7.87472904 7.99289718 4.04282411 6.77172942 7.14937749 3.16714577 8.49952900 8.89773641 5.12582224 9.75900890 9.00247113 3.06287215 10.78999529 9.96701334 1.69902392 10.94407037 9.69689933 1.02967596 12.11320836 10.04668011 1.73322788 13.19317207 10.58417075 3.06319989 12.99658805 10.96938673 3.72087964 11.79972055 10.68751460 1.49179452 3.64633836 10.00617548 0.09225988 3.06792529 10.15628549 12.56743428 3.59420943 9.17274815 12.96617691 4.30783800 8.09985512 0.90449615 4.53237879 7.82470881 1.85986751 4.18866816 8.71397452 11.07764137 5.87173196 7.88943510 10.87064582 6.99731082 6.97852226 11.51626211 6.71159887 5.77253804 12.30418909 5.46765087 5.95963308 11.39230599 7.53730049 4.66337398 10.63389462 8.68395729 4.87736479 10.11100982 9.01623732 6.12289302 10.18844192 8.18026143 7.21896438 9.33510683 10.26439426 5.99870127 10.10095850 9.66724811 3.90341368 8.61652978 11.69579272 4.12535391 7.82207825 11.58330410 2.98582769 7.02691830 12.65368459 2.57716919 7.02994086 0.36928550 3.32164241 7.86964464 0.49539048 4.42814389 8.66391849 12.90630985 4.82542024 5.58261541 1.72967646 1.93402315 4.39382833 2.45712614 2.03861915 3.75254759 2.86836707 0.87886950 4.27862872 2.55007465 13.03277761 5.46324647 1.81813786 12.95271477 6.13492636 1.41461594 0.69684376 12.06147627 6.88478583 10.89642392 3.39801916 8.49087055 1.82664729 6.18641381 2.14905640 8.78890011 8.40241440 7.44252320 12.29982862 13.38888359 13.01549450 4.37279541 12.28272993 1.05335402 10.84871256 6.71999410 5.63168190 4.87203627 3.76799355 9.66691417 9.43385105 12.04685702 5.03683117 7.29925978 9.31070095 10.57769415 4.64285299 3.78386477 11.09560407 6.68459057 12.17561277 4.86999458 12.05250721 12.53088425 8.98681319 10.02262371 3.09913349 6.24039740 2.42803227 3.32302701 10.49137379 0.60201762 12.25522672 11.47539364 12.57714641 7.76501148 1.04742918 10.13081812 4.79669611 3.82512888 7.93641745 9.75992814 5.74385463 13.21363110 6.48500864 8.41949691 11.34458837 10.93588030 2.76965120 2.60263227 11.94757579 11.28493706 5.02436803 1.50288781 1.27271490 4.55430768 10.35003853 13.31369706 10.25967090 2.25370680 3.71984239 10.97177266 1.23347504 1.01202821 10.78643172 4.71059721 4.42900259 5.09283480 8.18199552 7.44277093 4.84918243 2.02789451 8.09953385 9.10757512 5.93928610 10.59784032 9.34162745 6.20105422 1.44082474 3.13132493 10.52359634 5.66549130 8.96261067 13.05650334 4.90574579 5.18717011 8.77913830 10.88226312 6.89907570 10.24216606 9.68591047 2.70164268 1.34974274 9.91419680 11.85812648 1.04211053 5.26728669 0.46418739 5.22888808 10.36221028 2.39937864 5.38473604 11.62480475 4.52165087 2.21678485 9.21017663 6.15887481 2.07313424 7.93630123 4.03867796 6.49694722 11.56629998 6.66754214 7.51922465 0.08813527 7.66766711 3.60865882 1.72597039 8.45404602 2.58066562 13.14921476 7.45747280 5.36955425 6.19316952 9.64069277 8.93786281 3.29966148 11.79841936 10.28897997 7.69382940 0.77372919 12.03259770 9.43124655 0.84385866 10.14413599 11.48546706 10.98662898 8.40450182 9.74075861 10.88350601 1.24668768 11.84665867 0.10219800 1.81023633 12.53621718 2.41058709 11.07642362 13.06754988 3.23334882 10.51539185 12.27780126 0.97252298 1.47576205 1.83591870 7.57050597 10.92412802 12.22248340 7.66875948 9.80840960 1.11517016 11.87923012 9.16330169 1.89177835 0.70844130 13.28605214 2.68214568 1.63516840 0.48647258 1.85705873 12.82148463 8.97141384 4.06759882 1.17726599 7.05622079 5.24572367 2.21758021 8.49854213 4.13961191 6.09595623 10.39785143 2.90202533 5.04655840 7.26621197 9.10298107 7.18442922 3.14809734 6.15359519 7.13154415 1.12422762 10.14304593 9.24155389 13.43120731 12.13555349 9.88731855 3.59162587 0.32800199 11.48241552 4.76069165 11.68149865 10.97794264 13.22925169 3.36674185 11.16048590 11.51042457 3.42694339 9.37463892 1.17891882 5.01049116 6.88857509 2.91257211 4.40481210 8.53666261 11.82789379 7.28842643 3.70028148 9.73711787 8.42552615 8.17557554 7.80178067 10.64479312 2.43522734 6.37133675 12.53900751 1.71939862 7.85469280 1.43119087 4.97953504 9.29478136 13.00111556 5.70234893 4.00477479 2.70374332 3.02246665 2.83211152 3.44900483 0.95529145 5.88195921 1.54118916 11.98969814 7.07144246 0.86388336 0.62012492 11.27683198 6.63278602 10.29034562 3.76067651 2.87672431 12.13786653 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44059 maximum and minimum number of plane-waves per node : 44059 44059 maximum number of plane-waves: 44059 maximum index in each direction: IXMAX= 21 IYMAX= 21 IZMAX= 21 IXMIN= -21 IYMIN= -21 IZMIN= -21 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 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 226428. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25841. kBytes fftplans : 24743. kBytes grid : 63739. kBytes one-center: 605. kBytes wavefun : 81500. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 43 NGY = 43 NGZ = 43 (NGX =140 NGY =140 NGZ =140) gives a total of 79507 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 2581 Maximum index for augmentation-charges 458 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.132 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) : 0.3944224E+04 (-0.2901832E+05) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -20320.62745793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.97852252 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.00957393 eigenvalues EBANDS = -2524.68594663 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3944.22421112 eV energy without entropy = 3944.21463719 energy(sigma->0) = 3944.22101981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.5003758E+04 (-0.4813351E+04) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -20320.62745793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.97852252 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.03879453 eigenvalues EBANDS = -7528.47303663 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1059.53365828 eV energy without entropy = -1059.57245281 energy(sigma->0) = -1059.54658979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.4685580E+03 (-0.4637410E+03) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -20320.62745793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.97852252 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06073950 eigenvalues EBANDS = -7997.05300362 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1528.09168031 eV energy without entropy = -1528.15241981 energy(sigma->0) = -1528.11192681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.1172132E+02 (-0.1167335E+02) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -20320.62745793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.97852252 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06123094 eigenvalues EBANDS = -8008.77481481 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1539.81300006 eV energy without entropy = -1539.87423099 energy(sigma->0) = -1539.83341037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3810061E+00 (-0.3804317E+00) number of electron 692.0000054 magnetization augmentation part 33.1316523 magnetization Broyden mixing: rms(total) = 0.63009E+01 rms(broyden)= 0.62940E+01 rms(prec ) = 0.72880E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -20320.62745793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.97852252 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06125343 eigenvalues EBANDS = -8009.15584336 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1540.19400611 eV energy without entropy = -1540.25525955 energy(sigma->0) = -1540.21442392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.9172265E+02 (-0.1743232E+02) number of electron 692.0000058 magnetization augmentation part 29.9422078 magnetization Broyden mixing: rms(total) = 0.34305E+01 rms(broyden)= 0.34289E+01 rms(prec ) = 0.38060E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 1.3911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -21275.06152576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2517.33318676 PAW double counting = 36343.78195990 -36478.30839652 entropy T*S EENTRO = 0.05605297 eigenvalues EBANDS = -7005.79504886 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1448.47136100 eV energy without entropy = -1448.52741397 energy(sigma->0) = -1448.49004532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1826561E+02 (-0.4927324E+01) number of electron 692.0000053 magnetization augmentation part 30.0408222 magnetization Broyden mixing: rms(total) = 0.15973E+01 rms(broyden)= 0.15969E+01 rms(prec ) = 0.17151E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5428 0.9766 2.1089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -21815.83829700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2548.10605833 PAW double counting = 50884.56367715 -51022.73279318 entropy T*S EENTRO = 0.05197929 eigenvalues EBANDS = -6473.87878815 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1430.20575304 eV energy without entropy = -1430.25773233 energy(sigma->0) = -1430.22307947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1774678E+01 (-0.1050464E+01) number of electron 692.0000051 magnetization augmentation part 29.6888740 magnetization Broyden mixing: rms(total) = 0.58569E+00 rms(broyden)= 0.58540E+00 rms(prec ) = 0.63113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5633 2.3725 0.9617 1.3559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -22091.75769403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.92240794 PAW double counting = 61876.80507226 -62017.23520120 entropy T*S EENTRO = 0.05141919 eigenvalues EBANDS = -6211.73948986 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.43107518 eV energy without entropy = -1428.48249437 energy(sigma->0) = -1428.44821491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.5176070E-01 (-0.1266346E+00) number of electron 692.0000052 magnetization augmentation part 29.4774682 magnetization Broyden mixing: rms(total) = 0.19424E+00 rms(broyden)= 0.19397E+00 rms(prec ) = 0.22764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 2.3608 0.9408 0.9408 1.7078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -22135.35502423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.37915735 PAW double counting = 65729.83496847 -65869.64661860 entropy T*S EENTRO = 0.05377709 eigenvalues EBANDS = -6172.16798509 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.37931447 eV energy without entropy = -1428.43309157 energy(sigma->0) = -1428.39724017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.1274164E-02 (-0.3362635E-01) number of electron 692.0000052 magnetization augmentation part 29.5822991 magnetization Broyden mixing: rms(total) = 0.62835E-01 rms(broyden)= 0.62725E-01 rms(prec ) = 0.88851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4191 2.3019 1.7365 1.0625 0.9973 0.9973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -22130.61713190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2568.89955503 PAW double counting = 66251.66737225 -66390.82942383 entropy T*S EENTRO = 0.05206821 eigenvalues EBANDS = -6177.07289059 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.37804031 eV energy without entropy = -1428.43010852 energy(sigma->0) = -1428.39539638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.6868694E-02 (-0.6165232E-02) number of electron 692.0000052 magnetization augmentation part 29.5944237 magnetization Broyden mixing: rms(total) = 0.34927E-01 rms(broyden)= 0.34877E-01 rms(prec ) = 0.56027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3925 2.2399 1.9547 1.1402 1.0828 0.9688 0.9688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -22136.06607558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.05935617 PAW double counting = 66229.16345316 -66368.28498346 entropy T*S EENTRO = 0.05300412 eigenvalues EBANDS = -6171.83207395 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.38490900 eV energy without entropy = -1428.43791313 energy(sigma->0) = -1428.40257704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1456386E-02 (-0.9317650E-03) number of electron 692.0000052 magnetization augmentation part 29.5865006 magnetization Broyden mixing: rms(total) = 0.20863E-01 rms(broyden)= 0.20833E-01 rms(prec ) = 0.36722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 2.2920 2.2920 1.2362 1.2362 0.9953 0.9953 0.7209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -22142.28287130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.30633251 PAW double counting = 66223.95485261 -66363.04383341 entropy T*S EENTRO = 0.05134548 eigenvalues EBANDS = -6165.89460181 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.38636539 eV energy without entropy = -1428.43771087 energy(sigma->0) = -1428.40348055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.1168349E-02 (-0.4167962E-03) number of electron 692.0000052 magnetization augmentation part 29.5834769 magnetization Broyden mixing: rms(total) = 0.11473E-01 rms(broyden)= 0.11450E-01 rms(prec ) = 0.20611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4262 2.5450 2.5450 1.5413 1.0019 1.0019 1.0718 1.0718 0.6310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -22147.99566648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.51191505 PAW double counting = 66212.60499855 -66351.65801292 entropy T*S EENTRO = 0.05193933 eigenvalues EBANDS = -6160.42278109 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.38519704 eV energy without entropy = -1428.43713637 energy(sigma->0) = -1428.40251015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1629961E-02 (-0.2510023E-03) number of electron 692.0000052 magnetization augmentation part 29.5825791 magnetization Broyden mixing: rms(total) = 0.63532E-02 rms(broyden)= 0.63443E-02 rms(prec ) = 0.10474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4590 3.0045 2.5060 1.6251 1.0308 1.0308 1.1366 1.0857 1.0857 0.6259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -22151.86109322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.64709917 PAW double counting = 66180.85629713 -66319.90529340 entropy T*S EENTRO = 0.05113016 eigenvalues EBANDS = -6156.69411744 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.38356708 eV energy without entropy = -1428.43469724 energy(sigma->0) = -1428.40061047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.5423470E-03 (-0.1244236E-03) number of electron 692.0000052 magnetization augmentation part 29.5831295 magnetization Broyden mixing: rms(total) = 0.39315E-02 rms(broyden)= 0.39246E-02 rms(prec ) = 0.61653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 3.5077 2.4271 1.8306 1.3776 1.0099 1.0099 1.0704 0.9584 0.9584 0.6298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -22152.99498780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.67799894 PAW double counting = 66164.16352094 -66303.21407663 entropy T*S EENTRO = 0.05072031 eigenvalues EBANDS = -6155.58861102 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.38302473 eV energy without entropy = -1428.43374504 energy(sigma->0) = -1428.39993150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) : 0.1700268E-03 (-0.2307136E-04) number of electron 692.0000052 magnetization augmentation part 29.5821329 magnetization Broyden mixing: rms(total) = 0.24085E-02 rms(broyden)= 0.24057E-02 rms(prec ) = 0.39168E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4955 3.7351 2.2512 2.2512 1.4936 1.0325 1.0325 1.0229 1.0229 0.9893 0.9893 0.6307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -22153.46406982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.68973147 PAW double counting = 66159.16853195 -66298.22107739 entropy T*S EENTRO = 0.05049580 eigenvalues EBANDS = -6155.12887723 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.38285471 eV energy without entropy = -1428.43335050 energy(sigma->0) = -1428.39968664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.6826221E-04 (-0.3696685E-05) number of electron 692.0000052 magnetization augmentation part 29.5820685 magnetization Broyden mixing: rms(total) = 0.12460E-02 rms(broyden)= 0.12445E-02 rms(prec ) = 0.24557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5664 4.1943 2.5146 2.5146 1.5363 1.5363 0.9899 0.9899 1.0181 1.0181 0.9263 0.9263 0.6315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -22153.47877740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.68323131 PAW double counting = 66160.36764041 -66299.42022156 entropy T*S EENTRO = 0.05015454 eigenvalues EBANDS = -6155.10722427 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.38278644 eV energy without entropy = -1428.43294098 energy(sigma->0) = -1428.39950462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.3917671E-04 (-0.1461157E-05) number of electron 692.0000052 magnetization augmentation part 29.5820793 magnetization Broyden mixing: rms(total) = 0.75303E-03 rms(broyden)= 0.75146E-03 rms(prec ) = 0.16134E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5938 4.5159 2.8228 2.4244 1.7829 1.4742 1.0774 1.0774 0.9868 0.9868 0.9815 0.9783 0.9783 0.6321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -22153.38439825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.67148941 PAW double counting = 66160.03369243 -66299.08586203 entropy T*S EENTRO = 0.04978192 eigenvalues EBANDS = -6155.18986126 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.38274727 eV energy without entropy = -1428.43252918 energy(sigma->0) = -1428.39934124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1611385E-04 (-0.4710614E-05) number of electron 692.0000052 magnetization augmentation part 29.5824196 magnetization Broyden mixing: rms(total) = 0.62158E-03 rms(broyden)= 0.61996E-03 rms(prec ) = 0.12118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5506 4.6880 2.9484 2.4339 1.8111 1.4604 1.1403 1.1403 0.9704 0.9704 0.9594 0.9594 0.9155 0.6310 0.6801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -22153.27535250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.66421351 PAW double counting = 66160.92248844 -66299.97406818 entropy T*S EENTRO = 0.04942535 eigenvalues EBANDS = -6155.29184830 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.38273115 eV energy without entropy = -1428.43215651 energy(sigma->0) = -1428.39920627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.6378366E-05 (-0.2370173E-05) number of electron 692.0000052 magnetization augmentation part 29.5824196 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6739.50858223 -Hartree energ DENC = -22153.27654268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.66456420 PAW double counting = 66162.12318476 -66301.17522230 entropy T*S EENTRO = 0.04923117 eigenvalues EBANDS = -6155.29035045 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.38272477 eV energy without entropy = -1428.43195595 energy(sigma->0) = -1428.39913516 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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-------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3810.90701 68.28962 -2997.15739 -203.48949 2259.74578 1104.49294 Hartree 5997.20305 9643.85764 6512.17143 -322.51043 1150.41881 198.99766 E(xc) -2774.79244 -2776.70052 -2774.67139 0.97977 5.79130 4.85739 Local -10823.49333-18442.31305-12208.38301 552.34732 -3337.99005 -1224.28916 n-local -1262.98261 -1261.50450 -1262.28707 -8.02171 -0.20879 -5.21190 augment 136.89745 139.15590 140.69360 -0.37411 2.27371 0.25788 Kinetic 11619.71129 11714.04484 11688.03180 -17.75511 -79.66532 -74.32633 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.5460727 -10.3525361 3.2154947 1.1762439 0.3654317 4.7784830 in kB -8.9233231 -6.8196168 2.1181710 0.7748375 0.2407240 3.1477720 external PRESSURE = -4.5415896 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.008576 -0.021529 8.93786 3.29966 11.79842 0.023132 -0.003047 0.023886 10.28898 7.69383 0.77373 0.016610 -0.051008 0.061110 12.03260 9.43125 0.84386 0.058531 -0.015118 0.065901 10.14414 11.48547 10.98663 -0.012411 0.046463 -0.056955 8.40450 9.74076 10.88351 -0.054721 0.015076 -0.070568 1.24669 11.84666 0.10220 0.037855 -0.027272 -0.069187 1.81024 12.53622 2.41059 0.013938 0.004519 0.023258 11.07642 13.06755 3.23335 -0.027880 0.027425 0.065798 10.51539 12.27780 0.97252 -0.002657 -0.005536 -0.022874 1.47576 1.83592 7.57051 0.007429 0.001960 -0.005147 10.92413 12.22248 7.66876 0.007778 0.006714 0.003902 9.80841 1.11517 11.87923 -0.034498 -0.031043 -0.064012 9.16330 1.89178 0.70844 -0.017770 0.001888 0.017166 13.28605 2.68215 1.63517 0.040471 0.031492 0.081424 0.48647 1.85706 12.82148 0.017079 -0.009140 -0.015531 8.97141 4.06760 1.17727 0.015483 0.005287 -0.188276 7.05622 5.24572 2.21758 -0.024016 0.019137 -0.061476 8.49854 4.13961 6.09596 -0.014906 0.005437 0.188036 10.39785 2.90203 5.04656 0.028691 -0.016395 0.056608 7.26621 9.10298 7.18443 -0.000695 0.002524 0.001351 3.14810 6.15360 7.13154 -0.006863 0.001649 0.000003 1.12423 10.14305 9.24155 -0.017813 -0.024347 -0.014268 13.43121 12.13555 9.88732 -0.012780 -0.003431 -0.004806 3.59163 0.32800 11.48242 0.025524 0.036306 0.021192 4.76069 11.68150 10.97794 0.013708 0.001317 0.009167 13.22925 3.36674 11.16049 -0.020702 0.026870 0.139124 11.51042 3.42694 9.37464 -0.001894 -0.004808 0.012693 1.17892 5.01049 6.88858 0.013931 0.060495 -0.120985 2.91257 4.40481 8.53666 -0.003213 -0.002343 -0.010890 11.82789 7.28843 3.70028 0.051243 -0.020341 -0.153257 9.73712 8.42553 8.17558 -0.058293 0.016768 0.150213 7.80178 10.64479 2.43523 -0.022874 -0.034148 -0.040464 6.37134 12.53901 1.71940 -0.063373 -0.021105 -0.091994 7.85469 1.43119 4.97954 0.016070 0.048730 0.044484 9.29478 13.00112 5.70235 0.073108 0.015135 0.107573 4.00477 2.70374 3.02247 -0.031768 0.025150 0.157113 2.83211 3.44900 0.95529 -0.000958 0.010758 0.007047 5.88196 1.54119 11.98970 0.031168 -0.023662 -0.141936 7.07144 0.86388 0.62012 -0.001854 0.003191 -0.005578 11.27683 6.63279 10.29035 -0.062184 -0.006060 -0.044411 3.76068 2.87672 12.13787 -0.044687 0.018751 -0.129004 ----------------------------------------------------------------------------------- total drift: -0.053294 -0.054934 0.012431 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.3827247742 eV energy without entropy= -1428.4319559460 energy(sigma->0) = -1428.39913516 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.1853005E+00 (-0.2203658E+01) number of electron 692.0000050 magnetization augmentation part 29.4906814 magnetization free energy = -0.142819743069E+04 energy without entropy= -0.142824472937E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.5768366E-01 (-0.8225337E-01) number of electron 692.0000050 magnetization augmentation part 29.4888609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9118 0.9118 free energy = -0.142825511435E+04 energy without entropy= -0.142830398342E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1003796E-01 (-0.2453116E-02) number of electron 692.0000050 magnetization augmentation part 29.4820574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3771 1.0918 1.6624 free energy = -0.142824507639E+04 energy without entropy= -0.142829344756E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.2715052E-02 (-0.1486024E-02) number of electron 692.0000050 magnetization augmentation part 29.4776343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3488 2.1230 0.9618 0.9618 free energy = -0.142824236134E+04 energy without entropy= -0.142829155612E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1130169E-04 (-0.3249085E-03) number of electron 692.0000050 magnetization augmentation part 29.4825369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3194 2.3640 1.1263 1.1263 0.6610 free energy = -0.142824237264E+04 energy without entropy= -0.142829097832E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.2773516E-04 (-0.5858107E-04) number of electron 692.0000050 magnetization augmentation part 29.4849001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2430 2.2356 1.2062 1.2062 0.8647 0.7026 free energy = -0.142824234490E+04 energy without entropy= -0.142829117732E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.3043046E-04 (-0.1162991E-04) number of electron 692.0000050 magnetization augmentation part 29.4839457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3007 2.4725 1.4206 1.4206 0.9225 0.9225 0.6457 free energy = -0.142824231447E+04 energy without entropy= -0.142829104612E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.1045430E-04 (-0.2506050E-05) number of electron 692.0000050 magnetization augmentation part 29.4837468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2907 2.4775 1.5383 1.5383 0.9507 0.9507 0.9246 0.6546 free energy = -0.142824230402E+04 energy without entropy= -0.142829098112E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.4367117E-05 (-0.6238965E-06) number of electron 692.0000050 magnetization augmentation part 29.4837468 magnetization free energy = -0.142824229965E+04 energy without entropy= -0.142829096394E+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 -57.1086 2 -55.1994 3 -55.2190 4 -57.1054 5 -55.0597 6 -55.2632 7 -55.2814 8 -55.1661 9 -57.1908 10 -57.2313 11 -55.3404 12 -54.4150 13 -54.3004 14 -55.8376 15 -54.3553 16 -54.4729 17 -55.6268 18 -54.2057 19 -54.3107 20 -55.3575 21 -54.3593 22 -54.1938 23 -57.3890 24 -55.5016 25 -55.4981 26 -57.4076 27 -55.3990 28 -55.5087 29 -55.4727 30 -55.3189 31 -57.3462 32 -57.4156 33 -55.2699 34 -54.0600 35 -54.0116 36 -55.3822 37 -53.8159 38 -54.0875 39 -55.5427 40 -54.1179 41 -54.2823 42 -55.2259 43 -54.2430 44 -54.1091 45 -57.2732 46 -55.2953 47 -55.3764 48 -57.2514 49 -55.2507 50 -55.4466 51 -55.2147 52 -55.1648 53 -56.9009 54 -57.4663 55 -55.3324 56 -54.1680 57 -54.2635 58 -55.6585 59 -54.1468 60 -54.2403 61 -55.9248 62 -54.3097 63 -54.4958 64 -55.3291 65 -54.5956 66 -54.4348 67 -57.1720 68 -55.3547 69 -55.3575 70 -57.2398 71 -55.1995 72 -55.3011 73 -55.3454 74 -55.2794 75 -57.2775 76 -57.1308 77 -55.2557 78 -54.1168 79 -54.1753 80 -55.7043 81 -54.0830 82 -54.1368 83 -56.4013 84 -55.0334 85 -55.0307 86 -56.0419 87 -55.1563 88 -54.5982 89 -57.8478 90 -55.6073 91 -55.6124 92 -57.6917 93 -55.4111 94 -55.4573 95 -55.4384 96 -55.3991 97 -57.3315 98 -57.2487 99 -55.4219 100 -54.5089 101 -54.3882 102 -55.8323 103 -54.2632 104 -54.4836 105 -55.4183 106 -53.7471 107 -53.8161 108 -53.6023 109 -53.9354 110 -54.0086 111 -70.2408 112 -70.6215 113 -70.8988 114 -70.8697 115 -70.6689 116 -70.5422 117 -70.5725 118 -70.6605 119 -71.2569 120 -70.8788 121 -77.2103 122 -75.8075 123 -75.6966 124 -75.8419 125 -75.9647 126 -76.8279 127 -76.0533 128 -76.0759 129 -76.0429 130 -76.1135 131 -77.2859 132 -76.0637 133 -75.8666 134 -75.4908 135 -75.6301 136 -77.1547 137 -75.7990 138 -75.9644 139 -75.9635 140 -75.8345 141 -77.1124 142 -76.5718 143 -76.3434 144 -75.9775 145 -75.7950 146 -37.9516 147 -38.0861 148 -37.5940 149 -37.6784 150 -37.7399 151 -37.8102 152 -37.4359 153 -37.4759 154 -37.6946 155 -37.6139 156 -38.3923 157 -38.2002 158 -37.1984 159 -37.3320 160 -36.8888 161 -37.2144 162 -37.3315 163 -37.4547 164 -37.5773 165 -37.4706 166 -38.3264 167 -38.1561 168 -37.2293 169 -37.7443 170 -37.3951 171 -37.4555 172 -37.5022 173 -37.6978 174 -37.9256 175 -37.8261 176 -38.1762 177 -38.2663 178 -37.2096 179 -37.6377 180 -37.3092 181 -37.1574 182 -37.8338 183 -38.1435 184 -38.1272 185 -37.7573 186 -38.2769 187 -38.3162 188 -37.6771 189 -37.6773 190 -37.5546 191 -37.7427 192 -36.8202 193 -37.0807 194 -37.2778 195 -37.6138 196 -39.7915 197 -36.7473 E-fermi : -0.3544 XC(G=0): -7.3922 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.8097 2.00000 2 -22.6479 2.00000 3 -22.6429 2.00000 4 -22.6239 2.00000 5 -22.5689 2.00000 6 -22.5160 2.00000 7 -22.4840 2.00000 8 -22.4389 2.00000 9 -22.3413 2.00000 10 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3785.83719 81.53740 -3118.07640 -194.77820 2254.30079 1094.62956 Hartree 5984.57972 9622.61094 6470.70254 -314.79336 1149.86393 191.81313 E(xc) -2772.72607 -2774.63025 -2772.93664 0.97540 5.77619 4.84520 Local -10829.17231-18428.23832-12068.51409 536.05742 -3332.70633 -1207.84992 n-local -1260.19075 -1258.96454 -1258.24459 -8.13867 -0.36977 -5.20004 augment 136.66546 138.98327 140.75967 -0.39899 2.27823 0.28548 Kinetic 11605.55425 11700.66602 11681.34087 -17.38182 -79.03135 -73.95038 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.3093522 -13.2179498 -20.1511147 1.5417736 0.1116881 4.5730394 in kB -10.7436024 -8.7071758 -13.2743202 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-0.061904 4.00324 2.70496 3.03005 0.060438 -0.033577 -0.019316 2.83207 3.44952 0.95563 -0.164716 0.114966 0.022858 5.88346 1.54005 11.98285 -0.052253 0.028037 -0.005517 7.07135 0.86404 0.61986 0.162829 -0.095665 -0.031472 11.27383 6.63249 10.28820 -0.003060 0.013915 -0.017786 3.75852 2.87763 12.13164 0.043447 -0.036659 -0.022072 ----------------------------------------------------------------------------------- total drift: -0.032347 -0.052705 0.026221 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.2422996523 eV energy without entropy= -1428.2909639440 energy(sigma->0) = -1428.25852108 d Force =-0.1359571E+00[-0.395E+00, 0.123E+00] d Energy =-0.1404251E+00 0.447E-02 d Force = 0.8260941E+02[ 0.812E+02, 0.841E+02] d Ewald = 0.8260131E+02 0.810E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.140425 1 .order 0.135957 -0.122736 0.394651 (g-gl).g = 0.123E+00 g.g = 0.123E+00 gl.gl = 0.000E+00 g(Force) = 0.123E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.22810 (harmonic = 0.23722) maximal distance =0.00354896 next E = -1428.396670 (d E = -0.01395) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1289236E+00 (-0.1314990E+01) number of electron 692.0000052 magnetization augmentation part 29.5559076 magnetization free energy = -0.142837122762E+04 energy without entropy= -0.142842117260E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.3269665E-01 (-0.4657127E-01) number of electron 692.0000052 magnetization augmentation part 29.5585818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9631 0.9631 free energy = -0.142840392427E+04 energy without entropy= -0.142845245460E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.5910549E-02 (-0.1460067E-02) number of electron 692.0000052 magnetization augmentation part 29.5613194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4092 1.0687 1.7498 free energy = -0.142839801372E+04 energy without entropy= -0.142844688028E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1386281E-02 (-0.8292607E-03) number of electron 692.0000052 magnetization augmentation part 29.5636377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 2.1339 0.9641 0.9641 free energy = -0.142839662744E+04 energy without entropy= -0.142844469617E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3360352E-04 (-0.1706119E-03) number of electron 692.0000052 magnetization augmentation part 29.5601407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3288 2.3763 1.1289 1.1289 0.6812 free energy = -0.142839666104E+04 energy without entropy= -0.142844515371E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.9586467E-05 (-0.2825863E-04) number of electron 692.0000052 magnetization augmentation part 29.5584240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2572 2.2638 1.2481 1.2481 0.7631 0.7631 free energy = -0.142839665145E+04 energy without entropy= -0.142844488110E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.1456089E-04 (-0.5891488E-05) number of electron 692.0000052 magnetization augmentation part 29.5591086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3031 2.4513 1.4316 1.4316 0.9206 0.9206 0.6628 free energy = -0.142839663689E+04 energy without entropy= -0.142844490696E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3038338E-05 (-0.1293221E-05) number of electron 692.0000052 magnetization augmentation part 29.5591086 magnetization free energy = 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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 904.81754 904.81754 904.81754 Ewald -3805.24483 71.26560 -3024.89257 -201.48256 2258.50906 1102.24991 Hartree 5994.24487 9638.85862 6502.73462 -320.73654 1150.27590 197.37724 E(xc) -2774.31405 -2776.22084 -2774.26850 0.97932 5.78807 4.85428 Local -10824.67868-18438.92573-12176.44440 548.58556 -3336.78428 -1220.54315 n-local -1262.33931 -1260.92703 -1261.36381 -8.05044 -0.24636 -5.20035 augment 136.84544 139.11748 140.71516 -0.37893 2.27444 0.26302 Kinetic 11616.41724 11710.96065 11686.41256 -17.64275 -79.52269 -74.26144 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -14.2517778 -11.0537127 -2.2894068 1.2736634 0.2941447 4.7395114 in kB -9.3881984 -7.2815090 -1.5081210 0.8390114 0.1937645 3.1220999 external PRESSURE = -6.0592761 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.487E+02 -.126E+02 -.771E+02 0.523E+02 0.137E+02 0.794E+02 -.355E+01 -.112E+01 -.226E+01 -.138E-02 0.181E-02 -.235E-03 -.556E+02 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2.09433 0.002871 -0.000540 -0.037272 13.20780 12.80157 2.98076 0.026623 0.024341 -0.007764 11.87458 12.77658 2.55539 -0.035524 0.011031 -0.015532 11.55403 12.34769 1.28671 0.013846 0.017050 0.024210 12.55753 12.31802 5.26395 0.003019 -0.027359 -0.019586 12.61128 13.03280 6.53804 -0.023487 -0.027629 0.022928 0.19268 0.48195 6.47248 0.028995 0.023751 0.010783 0.67460 0.53520 5.05497 0.057283 0.026463 -0.059217 0.61353 1.17423 7.60126 0.003884 -0.008320 -0.002541 13.31507 0.96661 8.74578 0.024661 0.023278 -0.009074 12.15319 0.20272 8.72137 -0.035135 -0.020099 -0.016381 11.78586 12.88958 7.63768 0.000548 0.000054 0.000643 11.45864 0.30725 10.01014 -0.028671 0.000942 0.025523 0.04706 1.49357 10.15272 -0.015749 -0.005449 0.047771 11.92389 1.47402 12.15676 0.014430 -0.007334 0.000518 10.57543 1.48656 12.55155 -0.038333 -0.003303 0.000574 10.20969 1.93120 0.41425 0.003554 -0.002988 -0.014232 11.18344 2.39542 1.29606 -0.011543 0.014453 0.037160 12.52692 2.36385 0.92398 0.041898 0.008187 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7.66777 0.007671 0.002824 0.009656 3.60855 1.72625 8.45423 -0.002994 0.020501 0.013374 2.58063 13.14923 7.45750 -0.009089 -0.000437 0.002771 5.36934 6.19326 9.64046 -0.027261 0.009367 -0.027968 8.93812 3.29963 11.79868 0.032299 -0.004984 0.030921 10.28916 7.69327 0.77440 0.018311 -0.029711 0.044272 12.03324 9.43108 0.84458 0.036415 -0.015834 0.045685 10.14400 11.48598 10.98600 -0.013267 0.028787 -0.045392 8.40390 9.74092 10.88273 -0.038103 0.015619 -0.056595 1.24710 11.84636 0.10144 0.032492 -0.027970 -0.072058 1.81039 12.53627 2.41084 0.041117 0.006685 0.034225 11.07612 13.06785 3.23407 -0.021737 0.027603 0.068414 10.51536 12.27774 0.97227 -0.034644 -0.009104 -0.033918 1.47584 1.83594 7.57045 0.041963 0.028077 -0.006433 10.92421 12.22256 7.66880 -0.031849 -0.024404 0.004647 9.80803 1.11483 11.87853 -0.027445 -0.029395 -0.063897 9.16311 1.89180 0.70863 -0.044392 0.002582 0.027513 13.28650 2.68249 1.63606 0.029706 0.029286 0.077569 0.48666 1.85696 12.82131 0.041472 -0.011046 -0.023321 8.97158 4.06766 1.17519 0.007398 0.003605 -0.118410 7.05596 5.24593 2.21690 -0.028861 0.022481 -0.073185 8.49838 4.13967 6.09803 -0.010275 0.003172 0.126871 10.39817 2.90184 5.04718 0.027014 -0.015693 0.063811 7.26620 9.10301 7.18444 0.019653 0.017871 0.001375 3.14802 6.15361 7.13154 -0.025417 -0.012221 -0.001085 1.12403 10.14278 9.24140 -0.013747 -0.017635 -0.010105 13.43107 12.13552 9.88727 -0.016504 -0.005039 -0.005400 3.59191 0.32840 11.48265 0.015886 0.024381 0.013141 4.76084 11.68151 10.97804 0.013144 0.002538 0.009743 13.22902 3.36704 11.16202 0.000225 0.009551 0.084868 11.51040 3.42689 9.37478 -0.031864 -0.012790 0.021547 1.17907 5.01116 6.88724 -0.000073 0.044519 -0.088118 2.91254 4.40479 8.53654 0.028395 0.003459 -0.016918 11.82846 7.28820 3.69860 0.026030 -0.003129 -0.108532 9.73648 8.42571 8.17723 -0.035843 0.000395 0.108543 7.80153 10.64442 2.43478 -0.022857 -0.033692 -0.043956 6.37064 12.53878 1.71839 -0.040371 -0.016840 -0.062081 7.85487 1.43173 4.98002 0.019337 0.037677 0.040894 9.29559 13.00128 5.70353 0.045257 0.010421 0.068328 4.00443 2.70402 3.02420 -0.010590 0.011687 0.116297 2.83210 3.44912 0.95537 -0.037669 0.033890 0.010515 5.88230 1.54093 11.98814 0.012107 -0.011805 -0.110562 7.07142 0.86392 0.62006 0.034957 -0.018899 -0.011553 11.27615 6.63272 10.28986 -0.048697 -0.001332 -0.038155 3.76018 2.87693 12.13645 -0.024354 0.006031 -0.104277 ----------------------------------------------------------------------------------- total drift: -0.048056 -0.052338 0.021437 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.3966338548 eV energy without entropy= -1428.4449017181 energy(sigma->0) = -1428.41272314 d Force = 0.1522587E+00[-0.113E-03, 0.305E+00] d Energy = 0.1543342E+00-0.208E-02 d Force =-0.6350788E+02[-0.644E+02,-0.626E+02] d Ewald =-0.6350419E+02-0.369E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5147730E-02 (-0.4738038E+00) number of electron 692.0000047 magnetization augmentation part 29.5352083 magnetization free energy = -0.142840178462E+04 energy without entropy= -0.142844883963E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.9820629E-02 (-0.1373667E-01) number of electron 692.0000047 magnetization augmentation part 29.5450647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8050 0.8050 free energy = -0.142841160525E+04 energy without entropy= -0.142845946403E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1730427E-02 (-0.5086092E-03) number of electron 692.0000047 magnetization augmentation part 29.5361445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2272 0.9599 1.4944 free energy = -0.142840987483E+04 energy without entropy= -0.142845764886E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.2746348E-03 (-0.4070006E-03) number of electron 692.0000047 magnetization augmentation part 29.5353058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 2.1722 0.8809 0.8809 free energy = -0.142840960019E+04 energy without entropy= -0.142845776247E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.7032409E-05 (-0.5543500E-04) number of electron 692.0000047 magnetization augmentation part 29.5362374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2965 2.3956 0.9938 0.9938 0.8028 free energy = -0.142840960722E+04 energy without entropy= -0.142845775934E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 6) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.4661539E-05 (-0.1474837E-04) number of electron 692.0000047 magnetization augmentation part 29.5369885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2455 2.3512 1.0720 1.0720 0.8660 0.8660 free energy = -0.142840960256E+04 energy without entropy= -0.142845789398E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 7) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.5948954E-05 (-0.2372897E-05) number of electron 692.0000047 magnetization augmentation part 29.5369885 magnetization free energy = -0.142840959661E+04 energy without entropy= -0.142845782495E+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 -57.1008 2 -55.1845 3 -55.2019 4 -57.1190 5 -55.0427 6 -55.2487 7 -55.2640 8 -55.1515 9 -57.1956 10 -57.2161 11 -55.3066 12 -54.3911 13 -54.2764 14 -55.8231 15 -54.3319 16 -54.4472 17 -55.6266 18 -54.2103 19 -54.3083 20 -55.3514 21 -54.3606 22 -54.1968 23 -57.3820 24 -55.4864 25 -55.4817 26 -57.4206 27 -55.3858 28 -55.4931 29 -55.4561 30 -55.3054 31 -57.3584 32 -57.4053 33 -55.2681 34 -54.0714 35 -54.0244 36 -55.3794 37 -53.8233 38 -54.0915 39 -55.5358 40 -54.1033 41 -54.2667 42 -55.2075 43 -54.2308 44 -54.0951 45 -57.2594 46 -55.2808 47 -55.3602 48 -57.2530 49 -55.2324 50 -55.4333 51 -55.2014 52 -55.1503 53 -56.8979 54 -57.4463 55 -55.3251 56 -54.1613 57 -54.2554 58 -55.6570 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 904.81754 904.81754 904.81754 Ewald -3808.44469 58.87438 -3054.50000 -192.15515 2255.21638 1089.02899 Hartree 5986.63823 9625.32682 6483.30486 -315.51618 1149.17140 190.67674 E(xc) -2773.40687 -2775.32469 -2773.37914 0.99035 5.78164 4.83124 Local -10813.53488-18412.68405-12130.12957 534.62985 -3332.76359 -1201.74054 n-local -1261.00463 -1259.77078 -1259.50546 -8.04187 -0.21728 -5.17645 augment 136.95809 139.23646 140.82182 -0.38212 2.27871 0.28057 Kinetic 11611.10003 11707.12360 11678.08759 -18.13565 -79.44025 -73.50769 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.8771890 -12.4007262 -10.4823533 1.3892231 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0.004738 -0.007221 1.02879 12.11258 10.04609 0.002688 0.024485 0.004251 1.73303 13.19364 10.58431 0.010152 -0.026198 0.008308 3.06336 12.99750 10.97014 0.011517 0.015653 0.012711 3.72110 11.80073 10.68849 -0.011049 -0.013287 -0.005263 1.49264 3.64403 10.00962 0.053952 0.026118 -0.069825 0.09340 3.06413 10.15693 -0.047511 0.072811 0.186279 12.56612 3.59115 9.17444 0.066642 0.029615 -0.063704 12.96672 4.30811 8.09880 -0.087030 -0.015374 0.007577 0.90271 4.53414 7.82059 0.124750 -0.008382 0.015546 1.86175 4.18834 8.71065 -0.100993 -0.022324 0.050784 11.07511 5.87080 7.89625 0.083192 0.009559 -0.214370 10.87109 6.99700 6.98183 0.029233 -0.048019 -0.013063 11.51808 6.71176 5.76935 -0.030733 0.052656 0.016478 12.30622 5.46722 5.95388 -0.173060 0.139452 0.140141 11.39290 7.54023 4.65746 0.038039 -0.063657 0.017879 10.63505 8.68466 4.87456 -0.046584 0.085290 -0.011668 10.11131 9.01721 6.12681 0.017632 -0.028166 -0.026508 10.18765 8.17763 7.22483 -0.018209 0.063079 -0.000599 9.33330 10.26512 6.00669 0.112504 -0.085469 -0.236518 10.10240 9.66824 3.89301 -0.060136 -0.013201 0.579170 8.61777 11.69646 4.12480 -0.008651 -0.013123 -0.015008 7.81995 11.58249 2.98253 0.033330 0.010575 0.033876 7.02510 12.65294 2.57461 -0.050557 0.041351 -0.040218 7.02868 0.37036 3.32071 0.125399 -0.097980 0.120744 7.87197 0.49591 4.43080 -0.015125 0.009287 -0.019915 8.66579 12.90696 4.82785 0.042372 -0.003024 0.033153 5.58135 1.72968 1.93744 0.082031 -0.030174 0.022895 4.39435 2.45634 2.04383 -0.104853 0.065051 -0.019994 3.75024 2.86983 0.87929 0.111370 -0.070207 -0.012357 4.27932 2.54964 13.02725 -0.102937 0.059582 0.049365 5.46235 1.81862 12.94677 0.087071 -0.053941 0.010335 6.13666 1.41350 0.69503 -0.094260 0.056400 0.021743 12.06018 6.88577 10.89550 -0.071104 -0.028400 -0.041274 3.40195 8.48793 1.82363 0.065024 0.001523 0.039058 6.18471 2.14936 8.78670 0.037536 -0.001613 0.027490 8.40296 7.44323 12.30068 0.013706 -0.002122 0.021453 13.39101 13.01468 4.37159 0.014190 -0.015196 0.006117 12.28306 1.05348 10.85024 -0.029794 -0.039210 -0.012705 6.72094 5.62973 4.87198 -0.022627 0.025279 0.012178 3.76581 9.66816 9.43665 0.041435 -0.036030 -0.004761 12.04541 5.03826 7.29773 0.019771 -0.072036 0.086510 9.31228 10.57783 4.64152 -0.027076 0.034237 0.039680 3.78237 11.09825 6.69402 -0.018005 -0.112540 -0.098702 12.17593 4.86874 12.05350 -0.004545 -0.020661 0.010835 12.52936 8.98913 10.01883 -0.028981 0.068425 -0.078784 3.10107 6.23892 2.43265 0.027847 -0.067090 0.097705 3.32218 10.49215 0.60124 0.000525 0.022078 -0.008211 12.25508 11.47147 12.56650 0.061472 0.066133 0.085459 7.76609 1.04720 10.13272 0.015139 -0.029680 0.017096 4.79335 3.82507 7.93320 -0.079495 0.020560 -0.072707 9.76304 5.74410 13.21604 0.100858 -0.008960 0.072337 6.48427 8.42012 11.34368 -0.006262 0.025631 -0.005928 10.93592 2.77244 2.60965 0.087296 -0.049385 -0.100535 11.94729 11.28336 5.02304 0.018936 0.005249 -0.018833 1.50441 1.27331 4.55179 0.045502 0.029134 -0.051644 10.34828 13.31315 10.26033 -0.001715 0.010293 0.010476 2.25581 3.71877 10.97939 -0.039956 -0.009646 -0.005624 1.23559 1.01219 10.78879 -0.030491 0.005730 0.009169 4.71048 4.42840 5.09174 -0.031445 -0.051536 -0.029103 8.18344 7.44275 4.84793 0.012557 -0.011222 -0.025330 2.02704 8.09952 9.10807 -0.025072 0.002971 0.013623 5.93877 10.59879 9.34218 0.004825 0.034249 0.020603 6.20295 1.44060 3.14109 -0.118521 0.081854 -0.122080 10.51909 5.66233 8.97089 -0.052896 -0.054713 0.114238 13.05862 4.90519 5.18161 0.110519 -0.081965 -0.147280 8.77670 10.88383 6.90767 -0.050770 0.042623 0.113584 10.24338 9.68648 2.69170 0.041584 0.030161 -0.452031 1.34888 9.91591 11.85673 -0.023219 0.027338 -0.033363 1.04288 5.26485 0.46649 0.018096 -0.009583 0.025761 5.23186 10.36201 2.39306 -0.004689 -0.020788 -0.020469 5.38570 11.62570 4.52214 0.019488 0.021564 0.004784 2.21344 9.21070 6.16527 0.004040 0.024399 0.022916 2.07174 7.93522 4.03808 -0.006595 -0.002174 -0.000212 6.49742 11.56538 6.66727 0.000210 -0.013146 -0.001780 7.51945 0.08831 7.66831 0.004319 0.003132 0.007832 3.60826 1.72750 8.45504 0.009599 0.001170 0.003213 2.58022 13.14923 7.45765 0.010333 -0.001493 0.003160 5.36790 6.19379 9.63896 -0.018213 -0.002198 -0.023549 8.93982 3.29937 11.80034 0.027833 0.004390 0.030653 10.29018 7.69122 0.77721 0.013367 0.011910 0.004192 12.03569 9.43019 0.84753 0.000427 -0.006752 -0.003988 10.14325 11.48792 10.98321 -0.005841 -0.011445 -0.011111 8.40144 9.74181 10.87926 -0.004839 0.005773 -0.018819 1.24905 11.84477 0.09736 -0.005668 -0.013098 -0.034718 1.81230 12.53661 2.41262 0.011988 0.003380 0.018156 11.07477 13.06943 3.23795 0.024669 0.009213 0.019965 10.51391 12.27728 0.97051 -0.007450 -0.004400 -0.017966 1.47768 1.83712 7.57010 0.039617 0.025664 -0.004470 10.92304 12.22167 7.66906 -0.048282 -0.038980 0.003780 9.80634 1.11312 11.87486 0.015621 -0.004934 -0.018256 9.16100 1.89194 0.71004 -0.013366 0.004330 0.019577 13.28838 2.68421 1.64057 -0.014577 0.007283 0.027840 0.48863 1.85636 12.82011 0.003885 -0.010594 -0.011862 8.97214 4.06789 1.16726 -0.000189 -0.003351 -0.001579 7.05438 5.24717 2.21291 0.005451 -0.005661 -0.026967 8.49771 4.13989 6.10630 -0.009961 0.004450 0.015615 10.39974 2.90093 5.05072 -0.013166 0.011329 0.025284 7.26699 9.10378 7.18452 0.009184 0.009161 0.001136 3.14687 6.15314 7.13150 -0.026107 -0.014319 -0.002310 1.12318 10.14166 9.24075 -0.003590 -0.004596 -0.004993 13.43018 12.13525 9.88697 -0.007938 -0.003139 -0.003816 3.59298 0.32999 11.48353 -0.006252 -0.000525 -0.002722 4.76160 11.68164 10.97859 -0.010033 0.003619 0.004061 13.22869 3.36787 11.16777 0.043198 -0.034539 -0.067911 11.50907 3.42629 9.37587 -0.008254 -0.014554 0.016590 1.17930 5.01397 6.88166 -0.027719 0.004821 -0.010325 2.91364 4.40489 8.53567 0.025616 0.005492 -0.027395 11.83036 7.28774 3.69164 -0.011863 0.022381 -0.035210 9.73405 8.42600 8.18413 0.002745 -0.026043 0.030594 7.80022 10.64248 2.43232 -0.020546 -0.000442 -0.020154 6.36795 12.53774 1.71434 -0.007797 -0.003251 -0.009173 7.85592 1.43407 4.98243 0.014849 -0.016314 0.005098 9.29864 13.00196 5.70809 0.001145 -0.005309 -0.001965 4.00347 2.70491 3.03153 0.022195 -0.009685 0.013491 2.83055 3.45068 0.95591 -0.008193 0.013872 0.004065 5.88331 1.54006 11.98129 -0.013686 0.004306 -0.032089 7.07282 0.86320 0.61950 0.009262 -0.003817 -0.011232 11.27314 6.63257 10.28757 0.034135 0.018450 0.036592 3.75846 2.87749 12.13007 0.012144 -0.014773 -0.018704 ----------------------------------------------------------------------------------- total drift: -0.035125 -0.059279 0.013137 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4095966126 eV energy without entropy= -1428.4578249512 energy(sigma->0) = -1428.42567273 d Force = 0.1304790E-01[-0.160E-01, 0.421E-01] d Energy = 0.1296276E-01 0.851E-04 d Force = 0.4519840E+02[ 0.450E+02, 0.454E+02] d Ewald = 0.4519832E+02 0.731E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012963 1 .order -0.013048 -0.042071 0.015975 (g-gl).g = 0.495E-01 g.g = 0.497E-01 gl.gl = 0.123E+00 g(Force) = 0.497E-01 g(Stress)= 0.000E+00 ortho = 0.147E-03 gamma = 0.40368 trial = 0.84562 opt step = 0.61140 (harmonic = 0.61289) maximal distance =0.00598103 next E = -1428.411811 (d E = -0.01518) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1572434E-02 (-0.3625972E-01) number of electron 692.0000048 magnetization augmentation part 29.5436578 magnetization free energy = -0.142841117500E+04 energy without entropy= -0.142845980633E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.7647945E-03 (-0.1036701E-02) number of electron 692.0000048 magnetization augmentation part 29.5409785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7993 0.7993 free energy = -0.142841193979E+04 energy without entropy= -0.142846035780E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.1274430E-03 (-0.3735156E-04) number of electron 692.0000048 magnetization augmentation part 29.5433949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2385 0.9511 1.5260 free energy = -0.142841181235E+04 energy without entropy= -0.142846027063E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1847639E-04 (-0.3106748E-04) number of electron 692.0000048 magnetization augmentation part 29.5436301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3107 2.1647 0.8836 0.8836 free energy = -0.142841179387E+04 energy without entropy= -0.142846016415E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 5) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.1460721E-05 (-0.4074127E-05) number of electron 692.0000048 magnetization augmentation part 29.5436301 magnetization free energy = -0.142841179533E+04 energy without entropy= -0.142846020182E+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 -57.1009 2 -55.1840 3 -55.2020 4 -57.1191 5 -55.0428 6 -55.2481 7 -55.2640 8 -55.1514 9 -57.1940 10 -57.2142 11 -55.3024 12 -54.3861 13 -54.2707 14 -55.8196 15 -54.3257 16 -54.4421 17 -55.6290 18 -54.2112 19 -54.3096 20 -55.3538 21 -54.3623 22 -54.1989 23 -57.3813 24 -55.4868 25 -55.4825 26 -57.4208 27 -55.3868 28 -55.4937 29 -55.4573 30 -55.3062 31 -57.3576 32 -57.4060 33 -55.2681 34 -54.0704 35 -54.0231 36 -55.3791 37 -53.8238 38 -54.0913 39 -55.5331 40 -54.0986 41 -54.2635 42 -55.2049 43 -54.2272 44 -54.0897 45 -57.2599 46 -55.2813 47 -55.3610 48 -57.2531 49 -55.2331 50 -55.4337 51 -55.2021 52 -55.1508 53 -56.8970 54 -57.4483 55 -55.3238 56 -54.1592 57 -54.2523 58 -55.6564 59 -54.1357 60 -54.2281 61 -55.9314 62 -54.3325 63 -54.5106 64 -55.3488 65 -54.6143 66 -54.4558 67 -57.1766 68 -55.3478 69 -55.3494 70 -57.2408 71 -55.1926 72 -55.2942 73 -55.3395 74 -55.2719 75 -57.2813 76 -57.1353 77 -55.2654 78 -54.1280 79 -54.1839 80 -55.7106 81 -54.0920 82 -54.1441 83 -56.4106 84 -54.9879 85 -54.9843 86 -55.9958 87 -55.1384 88 -54.5777 89 -57.8331 90 -55.5508 91 -55.5560 92 -57.6723 93 -55.3628 94 -55.3926 95 -55.3737 96 -55.3526 97 -57.3038 98 -57.2513 99 -55.3922 100 -54.4934 101 -54.3817 102 -55.8113 103 -54.2578 104 -54.4688 105 -55.4117 106 -53.7407 107 -53.8057 108 -53.6025 109 -53.9340 110 -54.0015 111 -70.2181 112 -70.5736 113 -70.8642 114 -70.8298 115 -70.6512 116 -70.5384 117 -70.5589 118 -70.6578 119 -71.1428 120 -70.7407 121 -77.2228 122 -75.8029 123 -75.7724 124 -75.9073 125 -75.9584 126 -76.8220 127 -76.0596 128 -76.1501 129 -76.1093 130 -76.1125 131 -77.2820 132 -76.0512 133 -75.8997 134 -75.4919 135 -75.7151 136 -77.1566 137 -75.8136 138 -75.9823 139 -75.9722 140 -75.8502 141 -77.0946 142 -76.6671 143 -76.4037 144 -76.0281 145 -75.9623 146 -37.9258 147 -38.0736 148 -37.5842 149 -37.6048 150 -37.7196 151 -37.7432 152 -37.4408 153 -37.4647 154 -37.7060 155 -37.6062 156 -38.3750 157 -38.1837 158 -37.2384 159 -37.3676 160 -36.9072 161 -37.2348 162 -37.3054 163 -37.4005 164 -37.5521 165 -37.4161 166 -38.2681 167 -38.1010 168 -37.2154 169 -37.6966 170 -37.3818 171 -37.4121 172 -37.5753 173 -37.6876 174 -37.9875 175 -37.8264 176 -38.1482 177 -38.2374 178 -37.2301 179 -37.6385 180 -37.3266 181 -37.1607 182 -37.8227 183 -38.0847 184 -38.1468 185 -37.7171 186 -38.2962 187 -38.3296 188 -37.6668 189 -37.6999 190 -37.5498 191 -37.7697 192 -36.8437 193 -37.0155 194 -37.3052 195 -37.5516 196 -39.7983 197 -36.7751 E-fermi : -0.3410 XC(G=0): -7.3904 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9703 2.00000 2 -22.6448 2.00000 3 -22.6408 2.00000 4 -22.6350 2.00000 5 -22.5937 2.00000 6 -22.5440 2.00000 7 -22.5425 2.00000 8 -22.5170 2.00000 9 -22.4456 2.00000 10 -22.4162 2.00000 11 -22.3696 2.00000 12 -22.3661 2.00000 13 -22.3150 2.00000 14 -22.2616 2.00000 15 -22.1861 2.00000 16 -22.0694 2.00000 17 -22.0524 2.00000 18 -21.9767 2.00000 19 -21.8922 2.00000 20 -21.8604 2.00000 21 -21.8451 2.00000 22 -21.8260 2.00000 23 -21.7668 2.00000 24 -21.7036 2.00000 25 -21.4477 2.00000 26 -20.2528 2.00000 27 -19.9193 2.00000 28 -19.8548 2.00000 29 -19.8434 2.00000 30 -19.7743 2.00000 31 -19.7389 2.00000 32 -19.7167 2.00000 33 -19.6747 2.00000 34 -19.6273 2.00000 35 -19.3434 2.00000 36 -18.1297 2.00000 37 -18.0666 2.00000 38 -17.9642 2.00000 39 -17.9062 2.00000 40 -17.7212 2.00000 41 -17.2508 2.00000 42 -17.0968 2.00000 43 -17.0775 2.00000 44 -16.9398 2.00000 45 -16.8718 2.00000 46 -16.8178 2.00000 47 -16.7286 2.00000 48 -16.6545 2.00000 49 -16.5534 2.00000 50 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8.42002 11.34388 -0.005160 0.018260 -0.007175 10.93584 2.77185 2.60815 0.068364 -0.027661 -0.052816 11.94733 11.28367 5.02333 0.014396 0.000781 -0.018199 1.50421 1.27331 4.55227 0.029507 0.015303 -0.041370 10.34862 13.31325 10.26020 -0.003730 0.007194 0.008899 2.25573 3.71905 10.97812 -0.045160 -0.013470 -0.003733 1.23513 1.01213 10.78825 -0.016013 0.006327 0.015287 4.71046 4.42847 5.09197 -0.020837 -0.035765 -0.024312 8.18323 7.44283 4.84816 0.006916 -0.012427 -0.019824 2.02720 8.09951 9.10796 -0.018932 0.002901 0.011315 5.93895 10.59864 9.34208 -0.002007 0.024765 0.015628 6.20260 1.44058 3.13893 -0.083132 0.061719 -0.053962 10.51982 5.66295 8.96958 -0.035665 -0.044772 0.076151 13.05844 4.90509 5.18258 0.068626 -0.046962 -0.107284 8.77702 10.88373 6.90607 -0.031202 0.020066 0.091142 10.24323 9.68637 2.69292 0.026067 0.022781 -0.293678 1.34909 9.91549 11.85707 -0.020712 0.028452 -0.031082 1.04269 5.26542 0.46595 0.016612 -0.016785 0.028350 5.23120 10.36207 2.39449 0.006813 -0.017029 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-0.034864 0.004014 9.80681 1.11359 11.87588 0.003539 -0.011787 -0.031068 9.16159 1.89190 0.70965 -0.022274 0.003887 0.021860 13.28786 2.68373 1.63932 -0.002115 0.013479 0.041841 0.48809 1.85652 12.82044 0.014492 -0.010704 -0.015216 8.97199 4.06783 1.16946 0.001902 -0.001385 -0.034157 7.05482 5.24683 2.21401 -0.004329 0.002416 -0.040041 8.49790 4.13983 6.10401 -0.010060 0.004095 0.046551 10.39931 2.90119 5.04974 -0.001828 0.003708 0.036117 7.26678 9.10357 7.18450 0.012094 0.011621 0.001177 3.14719 6.15327 7.13151 -0.025981 -0.013711 -0.002000 1.12341 10.14197 9.24093 -0.006369 -0.008187 -0.006489 13.43043 12.13533 9.88705 -0.010323 -0.003682 -0.004309 3.59268 0.32955 11.48329 -0.000097 0.006409 0.001616 4.76139 11.68160 10.97844 -0.003485 0.003334 0.005661 13.22878 3.36764 11.16618 0.031452 -0.022370 -0.025989 11.50944 3.42646 9.37557 -0.014945 -0.014079 0.017945 1.17924 5.01319 6.88320 -0.019978 0.015944 -0.032038 2.91334 4.40486 8.53591 0.026629 0.005000 -0.024577 11.82984 7.28787 3.69357 -0.001275 0.015286 -0.055782 9.73473 8.42592 8.18222 -0.008005 -0.018670 0.052265 7.80058 10.64302 2.43300 -0.021238 -0.009806 -0.026889 6.36869 12.53803 1.71546 -0.016676 -0.007114 -0.023736 7.85563 1.43342 4.98176 0.016154 -0.001463 0.014942 9.29779 13.00177 5.70683 0.013355 -0.000928 0.017497 4.00373 2.70466 3.02950 0.013112 -0.003724 0.042162 2.83098 3.45025 0.95576 -0.016919 0.019857 0.005869 5.88303 1.54030 11.98319 -0.006537 -0.000229 -0.054155 7.07243 0.86340 0.61966 0.016622 -0.008182 -0.011393 11.27397 6.63261 10.28820 0.011367 0.013054 0.015937 3.75893 2.87733 12.13184 0.002134 -0.009128 -0.042349 ----------------------------------------------------------------------------------- total drift: -0.039961 -0.061662 0.018151 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4117953312 eV energy without entropy= -1428.4602018244 energy(sigma->0) = -1428.42793083 d Force = 0.2189378E-02[-0.460E-04, 0.442E-02] d Energy = 0.2198719E-02-0.934E-05 d Force =-0.1248278E+02[-0.125E+02,-0.125E+02] d Ewald =-0.1248278E+02-0.358E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6544284E-02 (-0.3479469E+00) number of electron 692.0000043 magnetization augmentation part 29.5082114 magnetization free energy = -0.142840524959E+04 energy without entropy= -0.142845281316E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.6668535E-02 (-0.9972440E-02) number of electron 692.0000043 magnetization augmentation part 29.5113040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9181 0.9181 free energy = -0.142841191812E+04 energy without entropy= -0.142845942013E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1082069E-02 (-0.3219901E-03) number of electron 692.0000043 magnetization augmentation part 29.5065018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 0.9795 1.7544 free energy = -0.142841083605E+04 energy without entropy= -0.142845839990E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.1491175E-03 (-0.2133325E-03) number of electron 692.0000043 magnetization augmentation part 29.5054291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3605 2.1620 0.9597 0.9597 free energy = -0.142841068693E+04 energy without entropy= -0.142845828156E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.3506080E-05 (-0.3224998E-04) number of electron 692.0000043 magnetization augmentation part 29.5075091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 2.3142 1.0592 1.0592 0.9118 free energy = -0.142841069044E+04 energy without entropy= -0.142845820424E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.3923233E-05 (-0.6036856E-05) number of electron 692.0000043 magnetization augmentation part 29.5075091 magnetization free energy = -0.142841068652E+04 energy without entropy= -0.142845811033E+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 -57.1022 2 -55.1904 3 -55.2100 4 -57.1224 5 -55.0492 6 -55.2558 7 -55.2725 8 -55.1571 9 -57.1888 10 -57.2167 11 -55.2995 12 -54.3881 13 -54.2707 14 -55.8228 15 -54.3255 16 -54.4399 17 -55.6340 18 -54.2200 19 -54.3161 20 -55.3610 21 -54.3692 22 -54.2058 23 -57.3857 24 -55.4915 25 -55.4883 26 -57.4256 27 -55.3914 28 -55.4971 29 -55.4626 30 -55.3103 31 -57.3561 32 -57.4079 33 -55.2712 34 -54.0742 35 -54.0286 36 -55.3770 37 -53.8280 38 -54.0970 39 -55.5306 40 -54.0932 41 -54.2575 42 -55.1977 43 -54.2248 44 -54.0839 45 -57.2615 46 -55.2841 47 -55.3637 48 -57.2496 49 -55.2339 50 -55.4366 51 -55.2041 52 -55.1533 53 -56.8977 54 -57.4430 55 -55.3220 56 -54.1584 57 -54.2501 58 -55.6570 59 -54.1331 60 -54.2252 61 -55.9402 62 -54.3558 63 -54.5289 64 -55.3695 65 -54.6373 66 -54.4774 67 -57.1747 68 -55.3489 69 -55.3508 70 -57.2438 71 -55.1939 72 -55.2954 73 -55.3408 74 -55.2726 75 -57.2852 76 -57.1376 77 -55.2738 78 -54.1364 79 -54.1909 80 -55.7158 81 -54.0982 82 -54.1503 83 -56.4201 84 -54.9783 85 -54.9804 86 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-37.5326 165 -37.3783 166 -38.2409 167 -38.0769 168 -37.1996 169 -37.6612 170 -37.3626 171 -37.3839 172 -37.5939 173 -37.6746 174 -38.0087 175 -37.8219 176 -38.1312 177 -38.2206 178 -37.2367 179 -37.6385 180 -37.3301 181 -37.1609 182 -37.8244 183 -38.0544 184 -38.1403 185 -37.6859 186 -38.2993 187 -38.3347 188 -37.6537 189 -37.7096 190 -37.5498 191 -37.7800 192 -36.8255 193 -36.9611 194 -37.2986 195 -37.5052 196 -39.8082 197 -36.7636 E-fermi : -0.3312 XC(G=0): -7.3934 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9319 2.00000 2 -22.6471 2.00000 3 -22.6407 2.00000 4 -22.6105 2.00000 5 -22.5774 2.00000 6 -22.5224 2.00000 7 -22.5068 2.00000 8 -22.4679 2.00000 9 -22.3903 2.00000 10 -22.3894 2.00000 11 -22.3545 2.00000 12 -22.3444 2.00000 13 -22.3107 2.00000 14 -22.2435 2.00000 15 -22.1664 2.00000 16 -22.0474 2.00000 17 -22.0301 2.00000 18 -21.8810 2.00000 19 -21.8595 2.00000 20 -21.8367 2.00000 21 -21.8297 2.00000 22 -21.8071 2.00000 23 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-187.56418 2256.95731 1091.23710 Hartree 5978.37020 9613.78907 6477.56974 -312.75447 1149.41686 188.97134 E(xc) -2772.80036 -2774.70734 -2772.66014 0.99705 5.78615 4.84384 Local -10789.31258-18385.64426-12131.00760 527.65582 -3334.31812 -1201.06302 n-local -1259.99395 -1258.79117 -1258.12132 -8.08457 -0.27570 -5.25048 augment 136.96556 139.23605 140.73601 -0.38615 2.27871 0.27269 Kinetic 11609.55414 11705.05830 11670.26578 -18.06834 -79.40151 -74.06614 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6988723 -15.1055044 -13.0920302 1.7951743 0.4437012 4.9453294 in kB -13.6351494 -9.9505812 -8.6242277 1.1825509 0.2922832 3.2576802 external PRESSURE = -10.7366528 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal 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-0.003345 13.42963 12.13507 9.88676 0.004198 0.002672 0.000024 3.59331 0.33066 11.48385 -0.005334 0.003011 0.000926 4.76175 11.68177 10.97892 -0.022159 0.000477 -0.001503 13.22944 3.36752 11.16886 0.010394 -0.007989 0.009070 11.50825 3.42572 9.37669 0.063827 0.000542 -0.004404 1.17883 5.01528 6.87905 -0.019030 -0.011327 0.015397 2.91471 4.40506 8.53474 -0.062178 -0.015513 -0.009002 11.83092 7.28801 3.68797 -0.020635 0.022548 0.001875 9.73308 8.42559 8.18769 0.014061 -0.024683 -0.001977 7.79924 10.64161 2.43083 -0.009070 0.034183 0.010004 6.36666 12.53723 1.71244 -0.014326 0.010760 -0.007410 7.85669 1.43476 4.98358 0.007238 -0.033183 -0.013718 9.29995 13.00214 5.70999 0.005429 -0.010550 0.000028 4.00353 2.70509 3.03495 0.010854 -0.002825 -0.016966 2.82961 3.45171 0.95624 0.085856 -0.046792 -0.007024 5.88345 1.53978 11.97769 -0.008431 0.000602 -0.001853 7.07370 0.86275 0.61902 -0.072659 0.045499 -0.000936 11.27251 6.63287 10.28729 -0.016909 -0.002489 -0.001720 3.75797 2.87741 12.12694 0.007350 -0.010406 0.018051 ----------------------------------------------------------------------------------- total drift: -0.031946 -0.056936 0.003203 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4106865177 eV energy without entropy= -1428.4581103292 energy(sigma->0) = -1428.42649445 d Force =-0.1012196E-02[-0.269E-01, 0.249E-01] d Energy =-0.1108813E-02 0.966E-04 d Force = 0.4026782E+02[ 0.402E+02, 0.404E+02] d Ewald = 0.4026767E+02 0.155E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.001109 1 .order 0.001012 -0.024871 0.026896 (g-gl).g = 0.441E-01 g.g = 0.441E-01 gl.gl = 0.497E-01 g(Force) = 0.441E-01 g(Stress)= 0.000E+00 ortho = 0.197E-03 gamma = 0.88651 trial = 0.56128 opt step = 0.26810 (harmonic = 0.26966) maximal distance =0.00292708 next E = -1428.417725 (d E = -0.00593) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5520511E-02 (-0.9483482E-01) number of electron 692.0000046 magnetization augmentation part 29.5260119 magnetization free energy = -0.142841621095E+04 energy without entropy= -0.142846401133E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.1815527E-02 (-0.2642970E-02) number of electron 692.0000046 magnetization augmentation part 29.5244919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9291 0.9291 free energy = -0.142841802648E+04 energy without entropy= -0.142846582971E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.2825167E-03 (-0.8418474E-04) number of electron 692.0000046 magnetization augmentation part 29.5267952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 0.9801 1.7766 free energy = -0.142841774396E+04 energy without entropy= -0.142846548872E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.3481423E-04 (-0.5667502E-04) number of electron 692.0000046 magnetization augmentation part 29.5272735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 2.1673 0.9615 0.9615 free energy = -0.142841770915E+04 energy without entropy= -0.142846539287E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 5) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1632492E-05 (-0.8475148E-05) number of electron 692.0000046 magnetization augmentation part 29.5272735 magnetization free energy = -0.142841771078E+04 energy without entropy= -0.142846540445E+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 -57.1015 2 -55.1868 3 -55.2056 4 -57.1209 5 -55.0456 6 -55.2515 7 -55.2676 8 -55.1536 9 -57.1909 10 -57.2150 11 -55.3010 12 -54.3870 13 -54.2710 14 -55.8214 15 -54.3258 16 -54.4409 17 -55.6329 18 -54.2170 19 -54.3142 20 -55.3587 21 -54.3671 22 -54.2038 23 -57.3838 24 -55.4893 25 -55.4855 26 -57.4237 27 -55.3891 28 -55.4956 29 -55.4599 30 -55.3081 31 -57.3568 32 -57.4069 33 -55.2688 34 -54.0714 35 -54.0247 36 -55.3772 37 -53.8248 38 -54.0932 39 -55.5303 40 -54.0946 41 -54.2590 42 -55.1997 43 -54.2245 44 -54.0854 45 -57.2604 46 -55.2825 47 -55.3622 48 -57.2508 49 -55.2336 50 -55.4352 51 -55.2031 52 -55.1519 53 -56.8973 54 -57.4463 55 -55.3214 56 -54.1577 57 -54.2500 58 -55.6551 59 -54.1331 60 -54.2256 61 -55.9349 62 -54.3427 63 -54.5188 64 -55.3583 65 -54.6249 66 -54.4656 67 -57.1761 68 -55.3492 69 -55.3511 70 -57.2428 71 -55.1943 72 -55.2959 73 -55.3413 74 -55.2733 75 -57.2849 76 -57.1381 77 -55.2717 78 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-38.3700 157 -38.1775 158 -37.2363 159 -37.3672 160 -36.9065 161 -37.2346 162 -37.2926 163 -37.3810 164 -37.5412 165 -37.3961 166 -38.2555 167 -38.0896 168 -37.2065 169 -37.6782 170 -37.3708 171 -37.3973 172 -37.5847 173 -37.6820 174 -37.9991 175 -37.8252 176 -38.1411 177 -38.2303 178 -37.2353 179 -37.6401 180 -37.3299 181 -37.1627 182 -37.8245 183 -38.0709 184 -38.1446 185 -37.7030 186 -38.2991 187 -38.3336 188 -37.6608 189 -37.7045 190 -37.5504 191 -37.7754 192 -36.8326 193 -36.9868 194 -37.3005 195 -37.5272 196 -39.8036 197 -36.7680 E-fermi : -0.3351 XC(G=0): -7.3918 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9516 2.00000 2 -22.6453 2.00000 3 -22.6430 2.00000 4 -22.6222 2.00000 5 -22.5865 2.00000 6 -22.5327 2.00000 7 -22.5241 2.00000 8 -22.4892 2.00000 9 -22.4184 2.00000 10 -22.4041 2.00000 11 -22.3623 2.00000 12 -22.3564 2.00000 13 -22.3145 2.00000 14 -22.2514 2.00000 15 -22.1767 2.00000 16 -22.0593 2.00000 17 -22.0417 2.00000 18 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267 -4.4409 2.00000 268 -4.3543 2.00000 269 -4.2920 2.00000 270 -4.2694 2.00000 271 -4.2459 2.00000 272 -4.1039 2.00000 273 -4.1006 2.00000 274 -4.0646 2.00000 275 -4.0371 2.00000 276 -3.9515 2.00000 277 -3.9460 2.00000 278 -3.8262 2.00000 279 -3.7704 2.00000 280 -3.6514 2.00000 281 -3.5618 2.00000 282 -3.5237 2.00000 283 -3.4123 2.00000 284 -3.3918 2.00000 285 -3.3749 2.00000 286 -3.3558 2.00000 287 -3.2181 2.00000 288 -3.0928 2.00000 289 -3.0202 2.00000 290 -2.9427 2.00000 291 -2.8944 2.00000 292 -2.8653 2.00000 293 -2.8292 2.00000 294 -2.8263 2.00000 295 -2.8058 2.00000 296 -2.7720 2.00000 297 -2.7398 2.00000 298 -2.7058 2.00000 299 -2.6953 2.00000 300 -2.6332 2.00000 301 -2.5963 2.00000 302 -2.5842 2.00000 303 -2.5530 2.00000 304 -2.5180 2.00000 305 -2.4674 2.00000 306 -2.4483 2.00000 307 -2.4269 2.00000 308 -2.3444 2.00000 309 -2.3293 2.00000 310 -2.3262 2.00000 311 -2.3028 2.00000 312 -2.2702 2.00000 313 -2.2573 2.00000 314 -2.2403 2.00000 315 -2.1882 2.00000 316 -2.1719 2.00000 317 -2.1374 2.00000 318 -2.0272 2.00000 319 -1.9426 2.00000 320 -1.8943 2.00000 321 -1.8591 2.00000 322 -1.8170 2.00000 323 -1.8060 2.00000 324 -1.7715 2.00000 325 -1.7614 2.00000 326 -1.7470 2.00000 327 -1.7304 2.00000 328 -1.6990 2.00000 329 -1.6428 2.00000 330 -1.6016 2.00000 331 -1.5927 2.00000 332 -1.5163 2.00000 333 -1.4997 2.00000 334 -1.4503 2.00000 335 -1.4452 2.00000 336 -1.4238 2.00000 337 -1.3988 2.00000 338 -1.3608 2.00000 339 -1.3381 2.00000 340 -1.2741 2.00000 341 -1.1510 2.00000 342 -0.8473 2.00176 343 -0.6712 2.03877 344 -0.5929 2.06975 345 -0.4959 1.98226 346 -0.4716 1.90746 347 0.5215 -0.00000 348 0.6312 -0.00000 349 0.8263 -0.00000 350 0.8851 -0.00000 351 1.0613 -0.00000 352 1.2042 -0.00000 353 1.6522 -0.00000 354 1.6731 -0.00000 355 1.8241 -0.00000 356 1.8450 -0.00000 357 1.8901 -0.00000 358 1.9565 -0.00000 359 1.9799 -0.00000 360 2.1578 -0.00000 361 2.2195 -0.00000 362 2.7307 -0.00000 363 2.9691 -0.00000 364 3.0684 -0.00000 365 3.0831 -0.00000 366 3.1281 -0.00000 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-------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3817.48762 52.17573 -3045.53893 -191.30429 2256.52567 1091.99549 Hartree 5983.79993 9621.77435 6483.22584 -314.91789 1149.45210 190.82483 E(xc) -2773.25472 -2775.16563 -2773.17050 0.99149 5.78474 4.84059 Local -10803.58916-18403.57369-12137.07781 533.26219 -3334.09609 -1204.12875 n-local -1260.70817 -1259.46084 -1259.10100 -8.06533 -0.25410 -5.21557 augment 136.94565 139.21957 140.76821 -0.38402 2.27831 0.27402 Kinetic 11611.07023 11706.63096 11675.49915 -18.03949 -79.43429 -73.88526 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4063233 -13.5820162 -10.5774871 1.5426463 0.2563369 4.7053444 in kB -12.1249586 -8.9470005 -6.9678007 1.0162009 0.1688591 3.0995927 external PRESSURE = -9.3465866 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-.386E+02 -.213E+02 -.493E+01 0.292E+01 0.460E+00 -.750E-03 0.509E-03 0.184E-03 0.560E+02 0.209E+01 0.312E+02 -.616E+02 -.393E+01 -.354E+02 0.560E+01 0.184E+01 0.429E+01 -.420E-03 -.410E-03 -.204E-03 0.910E+01 -.182E+02 0.174E+02 -.120E+02 0.200E+02 -.223E+02 0.291E+01 -.184E+01 0.485E+01 0.480E-03 -.253E-03 0.116E-02 ----------------------------------------------------------------------------------------------- 0.879E+01 0.472E+01 0.605E+02 0.361E-12 -.195E-12 0.106E-11 -.879E+01 -.479E+01 -.605E+02 -.271E-01 0.715E-02 -.769E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60090 5.99093 11.80851 -0.029690 -0.003247 -0.020235 0.29706 6.68787 12.40325 -0.019038 0.019035 -0.026072 0.38268 7.96330 11.82658 -0.014646 0.000582 -0.010046 12.77270 8.08151 10.80028 -0.031412 -0.028148 -0.013989 1.30497 8.90753 12.25949 0.000010 -0.001579 -0.004702 2.11920 8.48973 13.30280 0.020996 -0.029163 0.015244 2.04652 7.20532 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0.008027 7.26715 9.10393 7.18454 -0.010180 -0.004414 0.001559 3.14653 6.15296 7.13147 -0.005720 0.000251 -0.001728 1.12309 10.14155 9.24066 -0.004041 -0.004936 -0.004897 13.43005 12.13520 9.88691 -0.003205 -0.000639 -0.002140 3.59298 0.33008 11.48356 -0.002690 0.004654 0.001385 4.76156 11.68168 10.97867 -0.012595 0.002002 0.002307 13.22910 3.36758 11.16746 0.021444 -0.015723 -0.009300 11.50887 3.42611 9.37610 0.022974 -0.007071 0.007295 1.17904 5.01419 6.88122 -0.019554 0.002825 -0.009281 2.91399 4.40495 8.53535 -0.016110 -0.004833 -0.017125 11.83035 7.28794 3.69089 -0.010461 0.018705 -0.028498 9.73394 8.42576 8.18483 0.002391 -0.021466 0.026664 7.79994 10.64235 2.43196 -0.015453 0.011232 -0.009275 6.36772 12.53764 1.71402 -0.015602 0.001510 -0.015980 7.85614 1.43406 4.98263 0.011884 -0.016563 0.001234 9.29882 13.00195 5.70834 0.009713 -0.005487 0.009238 4.00364 2.70487 3.03210 0.011891 -0.003309 0.014102 2.83032 3.45095 0.95599 0.032440 -0.012167 -0.000210 5.88323 1.54005 11.98056 -0.007245 0.000074 -0.029425 7.07304 0.86309 0.61935 -0.026022 0.017475 -0.006371 11.27327 6.63273 10.28777 -0.001641 0.005840 0.008017 3.75848 2.87737 12.12949 0.004482 -0.009672 -0.013678 ----------------------------------------------------------------------------------- total drift: -0.032878 -0.058940 0.006995 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4177107807 eV energy without entropy= -1428.4654044540 energy(sigma->0) = -1428.43360867 d Force = 0.7015303E-02[-0.183E-04, 0.140E-01] d Energy = 0.7024263E-02-0.896E-05 d Force =-0.2100440E+02[-0.210E+02,-0.210E+02] d Ewald =-0.2100438E+02-0.221E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1502544E-02 (-0.3835811E-01) number of electron 692.0000043 magnetization augmentation part 29.5248556 magnetization free energy = -0.142841921169E+04 energy without entropy= -0.142846676759E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.7515930E-03 (-0.1010631E-02) number of electron 692.0000043 magnetization augmentation part 29.5241618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9197 0.9197 free energy = -0.142841996328E+04 energy without entropy= -0.142846740236E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.7702067E-04 (-0.4014368E-04) number of electron 692.0000043 magnetization augmentation part 29.5236057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 1.0735 1.6097 free energy = -0.142841988626E+04 energy without entropy= -0.142846737579E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.2239666E-04 (-0.1137570E-04) number of electron 692.0000043 magnetization augmentation part 29.5240805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3776 2.2410 0.9460 0.9460 free energy = -0.142841986387E+04 energy without entropy= -0.142846732825E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1102468E-05 (-0.2221025E-05) number of electron 692.0000043 magnetization augmentation part 29.5240805 magnetization free energy = -0.142841986276E+04 energy without entropy= -0.142846733723E+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 -57.1015 2 -55.1859 3 -55.2049 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-0.001697 0.003876 0.015085 5.40970 5.37662 5.37787 0.014130 0.021014 -0.000396 5.13478 6.51844 6.32139 -0.013389 0.000619 0.001508 6.24430 7.37243 6.31148 -0.011517 0.010916 0.008085 7.18773 6.88334 5.28673 0.016010 -0.005355 -0.019121 6.39291 8.45286 7.17646 -0.010164 0.000534 0.005004 5.32244 8.65955 8.03371 0.011809 -0.000041 -0.004623 4.16836 7.87528 7.99349 -0.011808 -0.010183 0.000768 4.04118 6.77079 7.14885 0.002409 0.004024 -0.003388 3.16582 8.50049 8.89968 0.004533 0.002934 0.007638 5.12451 9.75970 9.00483 -0.004852 -0.006519 0.006535 3.06121 10.79117 9.96792 0.000780 -0.014592 -0.001251 1.69749 10.94386 9.69554 -0.000067 0.000982 -0.001370 1.02852 12.11298 10.04596 -0.001857 0.013529 0.002104 1.73342 13.19329 10.58483 -0.004869 -0.002247 0.008269 3.06374 12.99793 10.97060 -0.000117 0.008943 0.008417 3.72097 11.80098 10.68882 -0.003732 0.003548 0.006908 1.49331 3.64409 10.00852 0.009040 -0.001981 0.085901 0.09273 3.06571 10.16140 0.018544 0.003039 -0.064758 12.56705 3.59089 9.17403 0.017662 0.011570 0.008152 12.96583 4.30787 8.09825 0.037214 -0.034812 0.030399 0.90479 4.53417 7.82008 -0.023231 -0.005890 -0.003566 1.86073 4.18782 8.71164 0.030141 0.007442 -0.009273 11.07553 5.86970 7.89462 -0.024257 -0.024304 0.024270 10.87118 6.99686 6.98223 0.001985 -0.006053 -0.008571 11.51759 6.71324 5.76936 0.001395 -0.005741 0.018283 12.30507 5.46829 5.95387 -0.042123 0.029134 0.037462 11.39363 7.53986 4.65668 -0.000288 0.012996 -0.013890 10.63479 8.68580 4.87407 0.004722 -0.002929 -0.000196 10.11176 9.01672 6.12681 0.001029 0.007185 -0.028491 10.18743 8.17835 7.22582 -0.006234 0.019218 0.015944 9.33419 10.26506 6.00486 0.029616 -0.027006 -0.026515 10.10186 9.66907 3.89556 -0.012491 0.001439 0.124934 8.61779 11.69688 4.12466 -0.008012 0.003839 -0.001973 7.82001 11.58280 2.98228 0.005681 0.006538 0.004889 7.02404 12.65356 2.57377 0.003397 -0.007676 0.006852 7.03070 0.36858 3.32310 -0.039741 0.040285 -0.006677 7.87284 0.49600 4.43165 0.007307 -0.002342 0.007446 8.66712 12.90691 4.82880 0.020821 -0.003125 0.010764 5.58166 1.72999 1.93859 -0.007747 0.009406 -0.048050 4.39295 2.45713 2.04433 -0.012097 0.010210 0.009608 3.75147 2.86905 0.87919 -0.002301 0.002025 -0.006859 4.27816 2.55019 13.02705 -0.001794 -0.002215 -0.007643 5.46303 1.81816 12.94591 0.004219 -0.004473 -0.002228 6.13540 1.41427 0.69539 -0.023510 0.016724 0.001250 12.05859 6.88538 10.89473 -0.005588 0.003454 0.003541 3.40445 8.48722 1.82373 0.024902 0.000141 -0.008478 6.18555 2.14925 8.78705 -0.004824 -0.001541 -0.012058 8.40333 7.44333 12.30139 0.003000 0.017015 0.006933 13.39192 13.01401 4.37156 0.013790 -0.010452 -0.028936 12.28236 1.05235 10.85048 0.000635 -0.001149 0.035444 6.72070 5.62987 4.87191 0.010870 -0.017523 -0.021722 3.76645 9.66758 9.43729 -0.016519 0.004608 0.020107 12.04523 5.03692 7.29931 -0.004501 -0.002766 -0.042120 9.31206 10.57850 4.64239 -0.012361 0.022723 -0.017578 3.78206 11.09620 6.69315 0.023282 0.033079 0.025333 12.17622 4.86901 12.05376 -0.011423 -0.013131 0.003166 12.52866 8.98965 10.01731 -0.007246 -0.039418 0.007810 3.10169 6.23894 2.43456 0.000138 0.016255 0.004901 3.32171 10.49171 0.60088 -0.001237 0.009018 -0.013479 12.25653 11.47235 12.56708 -0.025028 -0.035819 -0.019500 7.76586 1.04765 10.13308 0.002857 -0.009407 0.009139 4.79213 3.82481 7.93206 0.022363 -0.024183 0.018196 9.76460 5.74470 13.21704 -0.011616 0.023035 -0.012629 6.48454 8.42028 11.34350 0.003238 0.004109 -0.002556 10.93764 2.77202 2.60860 -0.055916 0.040309 0.039005 11.94799 11.28340 5.02222 0.010137 -0.003717 -0.010402 1.50496 1.27327 4.55033 0.000652 -0.008050 -0.013664 10.34808 13.31350 10.26072 -0.008893 0.002357 -0.001973 2.25522 3.71840 10.98050 -0.045289 -0.002378 -0.068365 1.23500 1.01200 10.78946 -0.010709 -0.016579 0.008038 4.71039 4.42783 5.09091 -0.010523 -0.022471 -0.017494 8.18364 7.44206 4.84705 -0.015839 -0.018691 -0.005281 2.02648 8.09984 9.10860 -0.013035 0.003734 0.009408 5.93809 10.59945 9.34273 -0.011243 0.010411 0.009520 6.20084 1.44181 3.13968 0.036588 -0.050702 0.018914 10.51841 5.66074 8.97225 0.031385 -0.011017 -0.071075 13.05874 4.90533 5.17961 -0.014171 0.008935 -0.015277 8.77689 10.88296 6.90923 0.015174 -0.021996 -0.008376 10.24333 9.68733 2.68872 -0.010032 0.024644 -0.035314 1.34789 9.91668 11.85553 -0.018348 -0.014190 -0.009430 1.04363 5.26429 0.46767 0.011212 0.005561 0.009805 5.23216 10.36128 2.39147 -0.014621 -0.017736 0.011549 5.38598 11.62600 4.52233 -0.013153 -0.009701 0.006615 2.21295 9.21158 6.16711 0.000347 0.017442 0.013671 2.07177 7.93548 4.03808 0.013706 0.016651 0.003911 6.49745 11.56483 6.66721 -0.006286 -0.005145 0.001616 7.51939 0.08842 7.66868 -0.002800 0.001930 0.005651 3.60845 1.72790 8.45535 -0.000690 0.014587 0.008182 2.58050 13.14921 7.45780 -0.012047 -0.000328 0.003100 5.36731 6.19362 9.63806 0.010632 -0.014753 -0.001021 8.94081 3.29970 11.80156 -0.001847 0.018769 0.010552 10.29078 7.69118 0.77792 0.004639 0.016552 -0.005907 12.03635 9.42986 0.84804 -0.002286 0.003633 -0.015345 10.14294 11.48797 10.98222 -0.003218 -0.010060 -0.008307 8.40076 9.74210 10.87794 0.001335 -0.004492 -0.003930 1.24917 11.84406 0.09549 -0.003590 -0.010468 -0.027353 1.81239 12.53675 2.41325 -0.018701 -0.001394 -0.008193 11.07549 13.06998 3.23911 0.026919 0.000572 -0.008090 10.51392 12.27707 0.96969 0.006895 -0.005022 -0.018585 1.47872 1.83769 7.56991 -0.005475 -0.008577 0.000238 10.92186 12.22071 7.66924 0.012990 0.008873 0.002068 9.80662 1.11268 11.87372 0.015423 0.001603 0.001880 9.16080 1.89212 0.71079 0.011142 0.004430 0.013432 13.28828 2.68477 1.64237 -0.005287 0.006792 0.024402 0.48860 1.85591 12.81967 -0.008134 -0.006239 0.000953 8.97241 4.06779 1.16518 0.008717 -0.008123 0.012945 7.05455 5.24698 2.21160 0.015760 -0.014985 -0.000850 8.49711 4.14015 6.10885 -0.014434 0.007280 0.001015 10.39940 2.90131 5.05198 -0.016030 0.013898 0.007993 7.26706 9.10397 7.18459 -0.012816 -0.006310 0.002230 3.14613 6.15284 7.13142 0.001061 0.005901 -0.001033 1.12286 10.14126 9.24044 -0.000502 0.003219 -0.001005 13.42981 12.13514 9.88680 -0.004279 0.003207 -0.000889 3.59303 0.33041 11.48370 -0.001389 0.006252 0.002690 4.76133 11.68176 10.97882 -0.005334 0.000969 0.004242 13.22974 3.36718 11.16775 0.000444 0.004699 0.058449 11.50920 3.42579 9.37650 0.019613 -0.006614 0.005325 1.17849 5.01466 6.88019 -0.010882 -0.004476 0.006485 2.91387 4.40487 8.53471 -0.019251 -0.008401 -0.006751 11.83031 7.28842 3.68912 -0.019819 0.021105 0.002204 9.73368 8.42518 8.18654 0.014340 -0.022909 -0.004178 7.79931 10.64235 2.43132 -0.012614 0.019484 -0.001880 6.36695 12.53753 1.71304 -0.000074 0.011431 0.009108 7.85663 1.43391 4.98301 0.012901 -0.006892 0.008529 9.29947 13.00189 5.70917 0.005951 -0.009538 0.000279 4.00388 2.70487 3.03350 0.014357 -0.005616 -0.010381 2.83085 3.45093 0.95608 0.023165 -0.007428 -0.001187 5.88313 1.53995 11.97879 -0.019734 0.007985 0.006884 7.07265 0.86339 0.61907 -0.023441 0.016061 -0.002280 11.27295 6.63293 10.28778 -0.024968 -0.003031 -0.010569 3.75840 2.87715 12.12822 0.011860 -0.013799 0.008885 ----------------------------------------------------------------------------------- total drift: -0.034481 -0.057508 -0.000161 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4198627650 eV energy without entropy= -1428.4673372337 energy(sigma->0) = -1428.43568759 d Force = 0.2156793E-02[-0.354E-03, 0.467E-02] d Energy = 0.2151984E-02 0.481E-05 d Force = 0.5263648E+01[ 0.525E+01, 0.527E+01] d Ewald = 0.5263648E+01 0.462E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002152 1 .order -0.002157 -0.004667 0.000354 (g-gl).g = 0.951E-02 g.g = 0.927E-02 gl.gl = 0.441E-01 g(Force) = 0.927E-02 g(Stress)= 0.000E+00 ortho = 0.626E-04 gamma = 0.21557 trial = 0.50264 opt step = 0.46723 (harmonic = 0.46723) maximal distance =0.00240261 next E = -1428.419880 (d E = -0.00217) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.8550647E-05 (-0.1906823E-03) number of electron 692.0000043 magnetization augmentation part 29.5240743 magnetization free energy = -0.142841987242E+04 energy without entropy= -0.142846731432E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.2670189E-05 (-0.4816813E-05) number of electron 692.0000043 magnetization augmentation part 29.5240743 magnetization free energy = -0.142841987509E+04 energy without entropy= -0.142846732990E+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 -57.1014 2 -55.1857 3 -55.2048 4 -57.1205 5 -55.0465 6 -55.2512 7 -55.2676 8 -55.1538 9 -57.1880 10 -57.2136 11 -55.2996 12 -54.3870 13 -54.2698 14 -55.8213 15 -54.3250 16 -54.4408 17 -55.6360 18 -54.2206 19 -54.3167 20 -55.3615 21 -54.3700 22 -54.2074 23 -57.3838 24 -55.4894 25 -55.4859 26 -57.4249 27 -55.3902 28 -55.4956 29 -55.4605 30 -55.3090 31 -57.3555 32 -57.4078 33 -55.2711 34 -54.0743 35 -54.0287 36 -55.3785 37 -53.8284 38 -54.0963 39 -55.5271 40 -54.0901 41 -54.2561 42 -55.1958 43 -54.2230 44 -54.0811 45 -57.2580 46 -55.2838 47 -55.3636 48 -57.2491 49 -55.2358 50 -55.4366 51 -55.2044 52 -55.1549 53 -56.8948 54 -57.4453 55 -55.3197 56 -54.1564 57 -54.2473 58 -55.6544 59 -54.1307 60 -54.2243 61 -55.9388 62 -54.3503 63 -54.5247 64 -55.3648 65 -54.6317 66 -54.4730 67 -57.1761 68 -55.3502 69 -55.3523 70 -57.2422 71 -55.1955 72 -55.2966 73 -55.3423 74 -55.2747 75 -57.2856 76 -57.1369 77 -55.2727 78 -54.1355 79 -54.1899 80 -55.7162 81 -54.0974 82 -54.1494 83 -56.4129 84 -54.9824 85 -54.9829 86 -55.9968 87 -55.1470 88 -54.5842 89 -57.8346 90 -55.5622 91 -55.5671 92 -57.6808 93 -55.3748 94 -55.4036 95 -55.3835 96 -55.3637 97 -57.3102 98 -57.2560 99 -55.4000 100 -54.5017 101 -54.3910 102 -55.8117 103 -54.2669 104 -54.4782 105 -55.4025 106 -53.7324 107 -53.7979 108 -53.5953 109 -53.9303 110 -53.9929 111 -70.2220 112 -70.5649 113 -70.8705 114 -70.8268 115 -70.6453 116 -70.5340 117 -70.5575 118 -70.6598 119 -71.1498 120 -70.7542 121 -77.2281 122 -75.8023 123 -75.7671 124 -75.8950 125 -75.9598 126 -76.8103 127 -76.0606 128 -76.1495 129 -76.1005 130 -76.1152 131 -77.2701 132 -76.0487 133 -75.8929 134 -75.4880 135 -75.7153 136 -77.1589 137 -75.8109 138 -75.9806 139 -75.9765 140 -75.8487 141 -77.0752 142 -76.6576 143 -76.4106 144 -76.0287 145 -75.9549 146 -37.9157 147 -38.0656 148 -37.5744 149 -37.5859 150 -37.7129 151 -37.7247 152 -37.4469 153 -37.4684 154 -37.7156 155 -37.6175 156 -38.3660 157 -38.1739 158 -37.2369 159 -37.3677 160 -36.9081 161 -37.2351 162 -37.2904 163 -37.3783 164 -37.5389 165 -37.3962 166 -38.2553 167 -38.0833 168 -37.2059 169 -37.6773 170 -37.3702 171 -37.3995 172 -37.5832 173 -37.6862 174 -37.9984 175 -37.8320 176 -38.1400 177 -38.2300 178 -37.2343 179 -37.6410 180 -37.3306 181 -37.1653 182 -37.8412 183 -38.0681 184 -38.1457 185 -37.7035 186 -38.2926 187 -38.3246 188 -37.6610 189 -37.7022 190 -37.5578 191 -37.7757 192 -36.8253 193 -36.9859 194 -37.2904 195 -37.5241 196 -39.8098 197 -36.7590 E-fermi : -0.3327 XC(G=0): -7.3921 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9469 2.00000 2 -22.6446 2.00000 3 -22.6420 2.00000 4 -22.6084 2.00000 5 -22.5869 2.00000 6 -22.5311 2.00000 7 -22.5128 2.00000 8 -22.4973 2.00000 9 -22.4250 2.00000 10 -22.4059 2.00000 11 -22.3609 2.00000 12 -22.3559 2.00000 13 -22.3152 2.00000 14 -22.2447 2.00000 15 -22.1786 2.00000 16 -22.0621 2.00000 17 -22.0414 2.00000 18 -21.9446 2.00000 19 -21.8823 2.00000 20 -21.8471 2.00000 21 -21.8444 2.00000 22 -21.8203 2.00000 23 -21.7636 2.00000 24 -21.6927 2.00000 25 -21.4420 2.00000 26 -20.2475 2.00000 27 -19.9198 2.00000 28 -19.8475 2.00000 29 -19.8406 2.00000 30 -19.7651 2.00000 31 -19.7284 2.00000 32 -19.6994 2.00000 33 -19.6693 2.00000 34 -19.6247 2.00000 35 -19.3420 2.00000 36 -18.1256 2.00000 37 -18.0634 2.00000 38 -17.9565 2.00000 39 -17.9030 2.00000 40 -17.7143 2.00000 41 -17.2430 2.00000 42 -17.0989 2.00000 43 -17.0785 2.00000 44 -16.9351 2.00000 45 -16.8626 2.00000 46 -16.8090 2.00000 47 -16.7286 2.00000 48 -16.6497 2.00000 49 -16.5498 2.00000 50 -16.3432 2.00000 51 -15.9800 2.00000 52 -15.9152 2.00000 53 -15.8242 2.00000 54 -15.7153 2.00000 55 -15.5788 2.00000 56 -15.3358 2.00000 57 -15.2403 2.00000 58 -15.2144 2.00000 59 -15.0424 2.00000 60 -14.9787 2.00000 61 -14.9619 2.00000 62 -14.7430 2.00000 63 -14.7086 2.00000 64 -14.6803 2.00000 65 -14.3841 2.00000 66 -14.2942 2.00000 67 -14.2564 2.00000 68 -14.1849 2.00000 69 -14.1532 2.00000 70 -14.1336 2.00000 71 -14.0456 2.00000 72 -14.0003 2.00000 73 -13.9519 2.00000 74 -13.9313 2.00000 75 -13.8790 2.00000 76 -13.8217 2.00000 77 -13.6620 2.00000 78 -13.5870 2.00000 79 -13.4399 2.00000 80 -13.3280 2.00000 81 -13.0070 2.00000 82 -12.8773 2.00000 83 -12.8540 2.00000 84 -12.7524 2.00000 85 -12.6180 2.00000 86 -12.5364 2.00000 87 -12.5235 2.00000 88 -12.4583 2.00000 89 -12.4067 2.00000 90 -12.2445 2.00000 91 -12.1382 2.00000 92 -11.9730 2.00000 93 -11.9333 2.00000 94 -11.7073 2.00000 95 -11.6750 2.00000 96 -11.5778 2.00000 97 -11.4214 2.00000 98 -11.4030 2.00000 99 -11.2720 2.00000 100 -11.1721 2.00000 101 -11.1414 2.00000 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0.009953 5.38598 11.62600 4.52232 -0.012849 -0.009671 0.006245 2.21298 9.21154 6.16702 0.000214 0.017501 0.014108 2.07176 7.93545 4.03808 0.013992 0.017091 0.003938 6.49745 11.56486 6.66721 -0.006100 -0.005320 0.001499 7.51940 0.08842 7.66866 -0.003150 0.001917 0.005684 3.60844 1.72788 8.45534 -0.000289 0.013942 0.007883 2.58049 13.14921 7.45779 -0.010484 -0.000298 0.003054 5.36734 6.19363 9.63810 0.009845 -0.014497 -0.001703 8.94077 3.29968 11.80150 -0.001034 0.018419 0.011087 10.29075 7.69118 0.77789 0.004875 0.016055 -0.005364 12.03631 9.42988 0.84802 -0.001792 0.003267 -0.014509 10.14295 11.48796 10.98227 -0.003239 -0.009953 -0.008479 8.40079 9.74208 10.87800 0.000944 -0.004146 -0.004666 1.24917 11.84409 0.09558 -0.003709 -0.010412 -0.027255 1.81240 12.53675 2.41323 -0.018793 -0.001247 -0.007604 11.07545 13.06996 3.23906 0.026976 0.000783 -0.007336 10.51391 12.27708 0.96973 0.007465 -0.004812 -0.017930 1.47868 1.83767 7.56992 -0.004957 -0.008201 -0.000011 10.92190 12.22075 7.66923 0.011580 0.007775 0.002099 9.80660 1.11270 11.87378 0.015582 0.001442 0.001331 9.16079 1.89211 0.71076 0.011552 0.004402 0.013102 13.28828 2.68474 1.64228 -0.005666 0.006682 0.024240 0.48861 1.85593 12.81969 -0.009119 -0.006346 0.000807 8.97239 4.06780 1.16530 0.008603 -0.007936 0.010834 7.05453 5.24700 2.21165 0.015974 -0.015119 -0.001009 8.49715 4.14014 6.10872 -0.014415 0.007249 0.002757 10.39942 2.90128 5.05193 -0.016429 0.014170 0.007870 7.26707 9.10397 7.18459 -0.012673 -0.006226 0.002153 3.14615 6.15285 7.13142 0.000686 0.005561 -0.001118 1.12288 10.14128 9.24045 -0.000708 0.002683 -0.001278 13.42983 12.13514 9.88681 -0.004233 0.002967 -0.000985 3.59303 0.33039 11.48369 -0.001471 0.006178 0.002614 4.76134 11.68176 10.97880 -0.005790 0.001026 0.004091 13.22970 3.36721 11.16773 0.001849 0.003299 0.053917 11.50918 3.42581 9.37647 0.019848 -0.006612 0.005418 1.17853 5.01463 6.88026 -0.011517 -0.004056 0.005549 2.91387 4.40488 8.53475 -0.019011 -0.008142 -0.007562 11.83031 7.28838 3.68925 -0.019204 0.020965 0.000107 9.73370 8.42522 8.18642 0.013548 -0.022839 -0.002125 7.79935 10.64235 2.43137 -0.012816 0.019043 -0.002321 6.36701 12.53753 1.71311 -0.001056 0.010822 0.007522 7.85659 1.43392 4.98298 0.012833 -0.007616 0.007971 9.29943 13.00189 5.70911 0.006203 -0.009291 0.000813 4.00387 2.70487 3.03340 0.014096 -0.005416 -0.008620 2.83081 3.45093 0.95607 0.023722 -0.007713 -0.001165 5.88314 1.53996 11.97891 -0.018866 0.007434 0.004485 7.07268 0.86337 0.61909 -0.023514 0.016119 -0.002586 11.27297 6.63291 10.28778 -0.023203 -0.002376 -0.009200 3.75840 2.87717 12.12831 0.011274 -0.013455 0.007234 ----------------------------------------------------------------------------------- total drift: -0.034926 -0.056266 0.006625 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4198750883 eV energy without entropy= -1428.4673299035 energy(sigma->0) = -1428.43569336 d Force = 0.1230820E-04[-0.297E-06, 0.249E-04] d Energy = 0.1232330E-04-0.151E-07 d Force =-0.3700819E+00[-0.370E+00,-0.370E+00] d Ewald =-0.3700819E+00 0.358E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1283986E-02 (-0.3523616E-01) number of electron 692.0000041 magnetization augmentation part 29.5252328 magnetization free energy = -0.142842115640E+04 energy without entropy= -0.142846857906E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.6269506E-03 (-0.8056703E-03) number of electron 692.0000042 magnetization augmentation part 29.5242795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8981 0.8981 free energy = -0.142842178335E+04 energy without entropy= -0.142846914909E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.4944349E-04 (-0.2598183E-04) number of electron 692.0000042 magnetization augmentation part 29.5242626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 0.9959 1.7453 free energy = -0.142842173391E+04 energy without entropy= -0.142846915222E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.1324932E-04 (-0.1071418E-04) number of electron 692.0000042 magnetization augmentation part 29.5246183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 2.2473 0.9269 0.9269 free energy = -0.142842172066E+04 energy without entropy= -0.142846908524E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 5) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.5895708E-07 (-0.1793305E-05) number of electron 692.0000042 magnetization augmentation part 29.5246183 magnetization free energy = -0.142842172072E+04 energy without entropy= -0.142846910657E+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 -57.1017 2 -55.1862 3 -55.2043 4 -57.1231 5 -55.0471 6 -55.2521 7 -55.2679 8 -55.1546 9 -57.1895 10 -57.2128 11 -55.3019 12 -54.3887 13 -54.2709 14 -55.8230 15 -54.3278 16 -54.4426 17 -55.6360 18 -54.2201 19 -54.3158 20 -55.3609 21 -54.3704 22 -54.2075 23 -57.3814 24 -55.4902 25 -55.4858 26 -57.4260 27 -55.3904 28 -55.4966 29 -55.4607 30 -55.3096 31 -57.3560 32 -57.4069 33 -55.2717 34 -54.0744 35 -54.0288 36 -55.3797 37 -53.8292 38 -54.0969 39 -55.5271 40 -54.0901 41 -54.2559 42 -55.1950 43 -54.2234 44 -54.0809 45 -57.2571 46 -55.2846 47 -55.3643 48 -57.2496 49 -55.2359 50 -55.4373 51 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132 -76.0463 133 -75.8937 134 -75.4873 135 -75.7225 136 -77.1607 137 -75.8065 138 -75.9833 139 -75.9771 140 -75.8472 141 -77.0743 142 -76.6654 143 -76.4040 144 -76.0241 145 -75.9425 146 -37.9125 147 -38.0625 148 -37.5748 149 -37.5886 150 -37.7162 151 -37.7261 152 -37.4452 153 -37.4689 154 -37.7168 155 -37.6180 156 -38.3668 157 -38.1728 158 -37.2376 159 -37.3669 160 -36.9096 161 -37.2373 162 -37.2950 163 -37.3796 164 -37.5357 165 -37.3970 166 -38.2533 167 -38.0794 168 -37.2060 169 -37.6833 170 -37.3750 171 -37.4033 172 -37.5830 173 -37.6880 174 -38.0000 175 -37.8342 176 -38.1403 177 -38.2293 178 -37.2341 179 -37.6419 180 -37.3335 181 -37.1668 182 -37.8383 183 -38.0688 184 -38.1432 185 -37.7110 186 -38.2914 187 -38.3265 188 -37.6596 189 -37.6967 190 -37.5593 191 -37.7782 192 -36.8290 193 -36.9927 194 -37.2882 195 -37.5249 196 -39.8158 197 -36.7613 E-fermi : -0.3324 XC(G=0): -7.3923 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9576 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 10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.485 17.929 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004 -0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004 -0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.392 0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004 0.007 0.009 -0.008 8.396 -0.004 0.013 -18.572 0.011 0.011 0.015 0.004 -0.004 8.392 -0.004 0.011 -18.563 total augmentation occupancy for first ion, spin component: 1 9.131 -4.361 -0.447 -0.027 -0.312 -0.105 -0.003 -0.070 -4.361 2.235 0.283 0.050 0.239 0.067 0.002 0.045 -0.447 0.283 1.886 -0.201 0.246 0.204 -0.039 0.035 -0.027 0.050 -0.201 1.397 0.208 -0.039 0.118 0.027 -0.312 0.239 0.246 0.208 1.531 0.035 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.3461754 -13.5181309 -12.2053432 1.4114557 0.2420157 4.3713751 in kB -12.0853368 -8.9049167 -8.0401326 0.9297806 0.1594251 2.8795942 external PRESSURE = -9.6767954 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.59971 5.99154 11.80745 0.000333 -0.019712 0.016142 0.29623 6.68828 12.40236 0.000075 -0.001350 0.005219 0.38150 7.96347 11.82570 -0.000900 0.003063 -0.001741 12.77054 8.08070 10.79877 0.020996 -0.016867 0.030360 1.30479 8.90735 12.25899 0.000251 -0.005585 0.001392 2.12002 8.48831 13.30243 -0.000901 -0.011556 -0.012744 2.04728 7.20390 0.45818 0.011159 -0.002300 -0.011068 1.13914 6.25149 0.01505 -0.015881 -0.006738 -0.011992 2.90209 7.17007 1.66974 0.012978 0.012159 -0.007692 3.01725 9.31643 0.73609 0.022897 0.011208 0.007857 3.66485 9.06404 3.09519 0.001616 -0.009094 -0.001301 4.59640 10.09050 3.23226 0.005079 0.000517 0.014073 4.67764 10.80443 4.42841 0.004958 -0.007967 -0.017613 3.82139 10.46833 5.47487 0.009466 0.012775 0.001029 2.89217 9.42921 5.34364 -0.007788 -0.008812 -0.004317 2.81333 8.72662 4.15624 0.007206 0.003918 -0.001563 4.46543 12.27091 6.98410 -0.001931 -0.013368 -0.003345 5.85392 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0.000055 9.80711 1.11254 11.87330 0.011680 0.003496 0.008218 9.16112 1.89230 0.71138 -0.003401 0.005834 0.022555 13.28810 2.68515 1.64368 -0.001122 0.009031 0.027825 0.48825 1.85557 12.81955 -0.000587 -0.005400 0.003562 8.97275 4.06756 1.16442 0.008629 -0.008195 0.017226 7.05504 5.24651 2.21109 0.007405 -0.009691 -0.003762 8.49650 4.14044 6.11011 -0.015392 0.007068 -0.000740 10.39883 2.90182 5.05265 -0.003088 0.005285 0.016899 7.26672 9.10386 7.18467 -0.009833 -0.003990 0.002474 3.14589 6.15289 7.13136 0.004603 0.008552 -0.001106 1.12271 10.14114 9.24027 0.000911 0.008514 0.000714 13.42958 12.13517 9.88671 -0.003089 0.007079 0.000212 3.59304 0.33075 11.48385 0.000947 0.009391 0.005103 4.76105 11.68183 10.97900 0.001187 0.000454 0.006367 13.23019 3.36700 11.16913 0.002010 0.002817 0.039599 11.50985 3.42545 9.37686 0.017476 -0.005881 0.004751 1.17789 5.01486 6.87968 -0.009116 -0.008165 0.011200 2.91337 4.40464 8.53414 0.011940 -0.002772 -0.006706 11.82986 7.28918 3.68802 -0.018869 0.018204 0.008690 9.73382 8.42431 8.18755 0.011114 -0.014188 -0.005383 7.79863 10.64277 2.43087 -0.007936 0.019208 0.001591 6.36645 12.53769 1.71261 0.010640 0.013411 0.023818 7.85722 1.43366 4.98342 0.014512 0.002750 0.015898 9.30002 13.00164 5.70971 0.010717 -0.011249 0.003366 4.00435 2.70475 3.03417 0.007949 -0.001912 -0.008106 2.83170 3.45075 0.95611 -0.000290 0.006281 -0.002116 5.88266 1.54006 11.97778 -0.020102 0.008258 0.019937 7.07189 0.86393 0.61884 -0.019978 0.013597 0.002078 11.27223 6.63299 10.28759 -0.023166 -0.005451 -0.007248 3.75860 2.87672 12.12758 0.008782 -0.011554 0.010549 ----------------------------------------------------------------------------------- total drift: -0.035289 -0.054005 0.010201 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4217207204 eV energy without entropy= -1428.4691065680 energy(sigma->0) = -1428.43751600 d Force = 0.1852576E-02[ 0.480E-03, 0.323E-02] d Energy = 0.1845632E-02 0.694E-05 d Force = 0.1952983E+01[ 0.195E+01, 0.196E+01] d Ewald = 0.1952984E+01-0.780E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001846 1 .order -0.001853 -0.003225 -0.000480 (g-gl).g = 0.702E-02 g.g = 0.701E-02 gl.gl = 0.927E-02 g(Force) = 0.701E-02 g(Stress)= 0.000E+00 ortho = 0.839E-05 gamma = 0.75699 trial = 0.45995 opt step = 0.54032 (harmonic = 0.54032) maximal distance =0.00203797 next E = -1428.421770 (d E = -0.00189) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2579664E-04 (-0.1078637E-02) number of electron 692.0000041 magnetization augmentation part 29.5246530 magnetization free energy = -0.142842174646E+04 energy without entropy= -0.142846909032E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.2020918E-04 (-0.2523372E-04) number of electron 692.0000041 magnetization augmentation part 29.5244999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9400 0.9400 free energy = -0.142842176667E+04 energy without entropy= -0.142846910224E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) 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12.16020 0.018060 -0.009918 -0.007608 10.57227 1.48603 12.55170 0.003473 0.007075 0.031672 10.20871 1.93173 0.41633 0.015104 -0.008055 -0.012182 11.18437 2.39608 1.29935 -0.021086 0.009966 0.027968 12.52972 2.36552 0.92846 0.007164 -0.005846 -0.001127 12.90206 1.89447 13.07815 -0.032326 -0.005427 0.014020 9.78644 3.38680 3.04942 0.019013 -0.008343 0.000679 8.84039 4.02912 2.24235 0.028232 -0.015729 0.002701 7.77338 4.70951 2.83266 -0.007554 -0.002695 0.045331 7.64485 4.74968 4.21936 -0.019431 0.013839 -0.009513 8.58684 4.09146 5.02282 -0.022231 0.008737 0.002365 9.64715 3.40738 4.44495 0.004399 0.002859 -0.037555 5.40985 5.37673 5.37757 -0.011402 -0.028847 -0.021524 5.13452 6.51865 6.32133 -0.004624 -0.005672 -0.008555 6.24407 7.37268 6.31129 -0.009587 0.000203 0.001972 7.18787 6.88337 5.28640 -0.020278 -0.034274 -0.010633 6.39257 8.45280 7.17656 -0.004691 0.003019 0.002443 5.32240 8.65949 8.03390 -0.004009 0.000389 0.004844 4.16797 7.87526 7.99378 0.000217 -0.007237 -0.002647 4.04095 6.77105 7.14888 -0.004464 -0.005339 -0.005575 3.16566 8.50021 8.89991 -0.012752 0.014228 0.023687 5.12427 9.75950 9.00533 -0.000897 0.007981 0.012064 3.06090 10.79130 9.96833 -0.001274 -0.008434 -0.000329 1.69700 10.94415 9.69537 0.012537 -0.003957 0.001700 1.02827 12.11343 10.04589 0.004353 0.002123 0.002724 1.73357 13.19318 10.58541 -0.016359 -0.002228 0.000293 3.06393 12.99831 10.97101 -0.008155 0.004053 0.005144 3.72087 11.80136 10.68927 -0.012380 -0.009916 -0.000817 1.49328 3.64395 10.00981 -0.051391 0.010797 -0.056688 0.09300 3.06664 10.16187 0.001308 -0.033253 -0.034558 12.56768 3.59078 9.17447 0.013980 0.016270 0.006406 12.96676 4.30705 8.09839 -0.000800 -0.013781 0.011296 0.90495 4.53401 7.81973 0.012116 -0.011474 0.020036 1.86143 4.18781 8.71192 -0.041620 0.001788 -0.026259 11.07500 5.86828 7.89472 0.028773 0.026588 -0.088204 10.87096 6.99708 6.98239 -0.002018 -0.007697 0.005116 11.51743 6.71381 5.76979 -0.001203 0.007756 -0.012616 12.30412 5.46898 5.95421 -0.004638 -0.004668 0.006436 11.39378 7.54037 4.65594 0.005599 -0.009569 0.007936 10.63511 8.68583 4.87378 -0.005471 0.009322 0.009087 10.11192 9.01677 6.12617 0.005930 -0.014478 0.017379 10.18737 8.17891 7.22666 0.003090 0.010720 -0.020607 9.33504 10.26475 6.00390 0.002013 -0.008319 0.015006 10.10144 9.66978 3.89749 0.006770 0.008376 -0.062906 8.61771 11.69737 4.12477 -0.010265 0.000977 -0.016007 7.81996 11.58319 2.98199 0.008076 0.003227 0.015411 7.02383 12.65355 2.57378 -0.007434 0.013670 0.005746 7.03035 0.36886 3.32386 -0.008508 0.002750 -0.008386 7.87384 0.49588 4.43265 -0.025699 -0.003346 -0.030422 8.66819 12.90682 4.82935 0.004195 0.003741 0.002649 5.58097 1.73082 1.93809 0.017312 -0.017454 -0.009881 4.39247 2.45746 2.04485 -0.010314 0.012187 -0.011838 3.75148 2.86905 0.87906 0.021439 -0.011231 -0.010354 4.27816 2.55002 13.02651 -0.010674 0.003475 0.008918 5.46287 1.81819 12.94537 0.007836 -0.007182 -0.005678 6.13462 1.41481 0.69556 -0.016315 0.014320 -0.028758 12.05779 6.88533 10.89454 -0.023449 0.002326 -0.012478 3.40637 8.48675 1.82344 0.016977 0.002310 0.001275 6.18589 2.14910 8.78692 -0.011721 0.018595 -0.012505 8.40358 7.44382 12.30194 -0.006132 0.003267 0.002662 13.39279 13.01337 4.37082 0.009220 -0.004789 -0.031450 12.28204 1.05171 10.85157 0.012059 0.009221 0.020985 6.72093 5.62942 4.87117 -0.012185 0.002964 0.000060 3.76634 9.66748 9.43822 -0.017924 -0.008697 0.008116 12.04491 5.03621 7.29900 0.013373 -0.016347 -0.035721 9.31166 10.57940 4.64235 0.012342 -0.013442 -0.007129 3.78261 11.09616 6.69344 0.005617 0.014126 0.021555 12.17618 4.86908 12.05393 -0.003451 0.021516 -0.008333 12.52814 8.98868 10.01688 -0.028125 0.015914 -0.046172 3.10195 6.23974 2.43542 0.008652 -0.011962 0.022508 3.32135 10.49143 0.60034 -0.010835 -0.040355 -0.006077 12.25662 11.47184 12.56686 -0.023158 -0.034864 -0.048350 7.76562 1.04795 10.13340 -0.011891 0.023317 0.002659 4.79229 3.82391 7.93213 -0.022525 -0.002211 -0.024985 9.76486 5.74574 13.21703 0.028842 0.005406 0.020914 6.48490 8.42029 11.34337 0.010398 -0.010194 -0.001240 10.93694 2.77295 2.60922 -0.023388 0.020816 0.023763 11.94864 11.28334 5.02150 0.011017 -0.004219 -0.008500 1.50509 1.27285 4.54927 0.006197 -0.001890 -0.009259 10.34774 13.31377 10.26088 -0.008314 0.000968 -0.005914 2.25411 3.71819 10.97973 0.047254 0.003370 0.057637 1.23440 1.01135 10.79003 -0.001856 -0.003023 0.014898 4.71030 4.42722 5.09008 0.020889 0.027354 0.001099 8.18334 7.44116 4.84641 0.020998 0.008349 -0.016622 2.02594 8.10016 9.10912 0.003277 0.004020 0.002626 5.93730 10.59998 9.34325 -0.012068 0.000446 0.003866 6.20090 1.44092 3.13951 0.010749 -0.011325 0.013821 10.51902 5.65966 8.97078 -0.031413 -0.034711 0.045211 13.05770 4.90620 5.17881 -0.034840 0.025450 0.007887 8.77776 10.88149 6.90927 0.013521 -0.016108 -0.008560 10.24274 9.68837 2.68870 -0.021344 0.018163 0.091123 1.34688 9.91662 11.85468 -0.012152 -0.021964 -0.000559 1.04432 5.26418 0.46854 0.005044 0.012832 -0.000473 5.23196 10.36045 2.39093 -0.011111 -0.011464 0.019981 5.38565 11.62573 4.52257 -0.010677 -0.001972 0.013623 2.21269 9.21250 6.16843 -0.000436 0.013786 0.006604 2.07229 7.93621 4.03821 0.007945 0.008531 0.002827 6.49730 11.56442 6.66722 -0.008565 -0.000851 0.003664 7.51921 0.08853 7.66902 0.003132 0.002656 0.004548 3.60852 1.72850 8.45573 0.000784 0.014371 0.006100 2.58040 13.14920 7.45796 -0.013681 0.003438 0.004331 5.36734 6.19311 9.63760 0.009773 -0.008433 0.000630 8.94123 3.30041 11.80246 -0.008473 0.016105 0.004056 10.29120 7.69157 0.77815 0.003469 0.015540 -0.003632 12.03668 9.42980 0.84794 -0.002657 0.005009 -0.018253 10.14270 11.48774 10.98147 -0.004831 -0.004835 -0.013183 8.40042 9.74212 10.87713 -0.004562 -0.006195 -0.004363 1.24911 11.84343 0.09384 0.006406 -0.014825 -0.036613 1.81177 12.53678 2.41330 -0.007390 -0.003102 -0.012678 11.07661 13.07027 3.23945 0.028727 -0.005010 -0.025743 10.51428 12.27685 0.96884 0.006546 -0.007036 -0.024635 1.47897 1.83765 7.56981 -0.007900 -0.009968 0.001628 10.92170 12.22054 7.66938 0.024405 0.016850 -0.000294 9.80720 1.11251 11.87322 0.010964 0.003855 0.009388 9.16117 1.89233 0.71148 -0.005971 0.006105 0.024240 13.28807 2.68523 1.64393 -0.000503 0.009379 0.028359 0.48819 1.85551 12.81952 0.000857 -0.005258 0.004093 8.97281 4.06752 1.16427 0.008547 -0.008221 0.018404 7.05513 5.24642 2.21099 0.005855 -0.008749 -0.004320 8.49639 4.14049 6.11035 -0.015562 0.007053 -0.001438 10.39873 2.90192 5.05277 -0.000935 0.003847 0.018478 7.26666 9.10384 7.18469 -0.009366 -0.003583 0.002517 3.14584 6.15290 7.13134 0.005278 0.009148 -0.001108 1.12268 10.14111 9.24024 0.001119 0.009527 0.001029 13.42953 12.13517 9.88669 -0.002912 0.007833 0.000414 3.59304 0.33081 11.48387 0.001261 0.009872 0.005505 4.76100 11.68185 10.97903 0.002325 0.000404 0.006804 13.23027 3.36697 11.16937 0.002070 0.002753 0.037057 11.50996 3.42539 9.37693 0.016981 -0.005761 0.004663 1.17778 5.01490 6.87957 -0.008758 -0.008931 0.012265 2.91328 4.40460 8.53403 0.017237 -0.001858 -0.006552 11.82978 7.28932 3.68781 -0.018904 0.017799 0.010224 9.73384 8.42415 8.18775 0.010711 -0.012697 -0.005934 7.79850 10.64284 2.43078 -0.007142 0.019189 0.002216 6.36635 12.53772 1.71252 0.012482 0.013848 0.026523 7.85733 1.43361 4.98350 0.014831 0.004563 0.017303 9.30012 13.00160 5.70981 0.011409 -0.011555 0.003676 4.00444 2.70473 3.03431 0.006893 -0.001311 -0.008084 2.83185 3.45072 0.95611 -0.004488 0.008746 -0.002233 5.88257 1.54007 11.97758 -0.020404 0.008460 0.022657 7.07175 0.86403 0.61880 -0.019199 0.013109 0.002931 11.27211 6.63301 10.28756 -0.022562 -0.005745 -0.006428 3.75864 2.87664 12.12746 0.008337 -0.011217 0.011082 ----------------------------------------------------------------------------------- total drift: -0.028920 -0.058092 0.008554 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4217651337 eV energy without entropy= -1428.4691000669 energy(sigma->0) = -1428.43754344 d Force = 0.4478252E-04[ 0.574E-05, 0.838E-04] d Energy = 0.4441335E-04 0.369E-06 d Force = 0.3405924E+00[ 0.340E+00, 0.341E+00] d Ewald = 0.3405924E+00 0.260E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.9116418E-03 (-0.2792244E-01) number of electron 692.0000042 magnetization augmentation part 29.5252729 magnetization free energy = -0.142842267831E+04 energy without entropy= -0.142847000142E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.5558430E-03 (-0.6824971E-03) number of electron 692.0000042 magnetization augmentation part 29.5246083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9177 0.9177 free energy = -0.142842323415E+04 energy without entropy= -0.142847046637E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.3176289E-04 (-0.2060362E-04) number of electron 692.0000042 magnetization augmentation part 29.5248243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 1.0041 1.7498 free energy = -0.142842320239E+04 energy without entropy= -0.142847051193E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.5047768E-05 (-0.7437569E-05) number of electron 692.0000042 magnetization augmentation part 29.5248243 magnetization free energy = -0.142842319734E+04 energy without entropy= -0.142847043073E+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 -57.1022 2 -55.1869 3 -55.2057 4 -57.1231 5 -55.0481 6 -55.2526 7 -55.2689 8 -55.1555 9 -57.1907 10 -57.2137 11 -55.3043 12 -54.3902 13 -54.2725 14 -55.8252 15 -54.3308 16 -54.4440 17 -55.6363 18 -54.2195 19 -54.3156 20 -55.3608 21 -54.3707 22 -54.2075 23 -57.3821 24 -55.4907 25 -55.4866 26 -57.4251 27 -55.3906 28 -55.4972 29 -55.4617 30 -55.3103 31 -57.3560 32 -57.4069 33 -55.2723 34 -54.0743 35 -54.0283 36 -55.3809 37 -53.8293 38 -54.0975 39 -55.5297 40 -54.0927 41 -54.2566 42 -55.1963 43 -54.2245 44 -54.0828 45 -57.2569 46 -55.2858 47 -55.3656 48 -57.2507 49 -55.2364 50 -55.4384 51 -55.2068 52 -55.1558 53 -56.8969 54 -57.4499 55 -55.3215 56 -54.1588 57 -54.2500 58 -55.6575 59 -54.1363 60 -54.2282 61 -55.9380 62 -54.3470 63 -54.5213 64 -55.3606 65 -54.6305 66 -54.4688 67 -57.1743 68 -55.3516 69 -55.3540 70 -57.2411 71 -55.1956 72 -55.2984 73 -55.3443 74 -55.2752 75 -57.2859 76 -57.1371 77 -55.2731 78 -54.1369 79 -54.1906 80 -55.7180 81 -54.0990 82 -54.1502 83 -56.4146 84 -54.9860 85 -54.9830 86 -55.9976 87 -55.1448 88 -54.5824 89 -57.8339 90 -55.5607 91 -55.5648 92 -57.6735 93 -55.3744 94 -55.4004 95 -55.3810 96 -55.3641 97 -57.3032 98 -57.2481 99 -55.3978 100 -54.4990 101 -54.3871 102 -55.8112 103 -54.2640 104 -54.4768 105 -55.4039 106 -53.7361 107 -53.7995 108 -53.5970 109 -53.9315 110 -53.9931 111 -70.2275 112 -70.5671 113 -70.8705 114 -70.8274 115 -70.6434 116 -70.5321 117 -70.5530 118 -70.6573 119 -71.1474 120 -70.7541 121 -77.2275 122 -75.8012 123 -75.7684 124 -75.8955 125 -75.9587 126 -76.8101 127 -76.0573 128 -76.1497 129 -76.1000 130 -76.1137 131 -77.2677 132 -76.0457 133 -75.8931 134 -75.4888 135 -75.7185 136 -77.1615 137 -75.8083 138 -75.9793 139 -75.9764 140 -75.8487 141 -77.0723 142 -76.6579 143 -76.4009 144 -76.0216 145 -75.9444 146 -37.9126 147 -38.0625 148 -37.5778 149 -37.5913 150 -37.7191 151 -37.7275 152 -37.4430 153 -37.4677 154 -37.7150 155 -37.6139 156 -38.3695 157 -38.1739 158 -37.2389 159 -37.3688 160 -36.9099 161 -37.2389 162 -37.2974 163 -37.3788 164 -37.5349 165 -37.3975 166 -38.2547 167 -38.0833 168 -37.2053 169 -37.6844 170 -37.3773 171 -37.4010 172 -37.5847 173 -37.6863 174 -38.0019 175 -37.8321 176 -38.1407 177 -38.2298 178 -37.2336 179 -37.6415 180 -37.3353 181 -37.1664 182 -37.8300 183 -38.0695 184 -38.1419 185 -37.7108 186 -38.2923 187 -38.3259 188 -37.6590 189 -37.6951 190 -37.5554 191 -37.7802 192 -36.8334 193 -36.9934 194 -37.2928 195 -37.5249 196 -39.8169 197 -36.7641 E-fermi : -0.3323 XC(G=0): -7.3923 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9492 2.00000 2 -22.6491 2.00000 3 -22.6417 2.00000 4 -22.6099 2.00000 5 -22.5886 2.00000 6 -22.5320 2.00000 7 -22.5105 2.00000 8 -22.4961 2.00000 9 -22.4201 2.00000 10 -22.4034 2.00000 11 -22.3591 2.00000 12 -22.3554 2.00000 13 -22.3143 2.00000 14 -22.2482 2.00000 15 -22.1817 2.00000 16 -22.0611 2.00000 17 -22.0413 2.00000 18 -21.9373 2.00000 19 -21.8813 2.00000 20 -21.8473 2.00000 21 -21.8441 2.00000 22 -21.8169 2.00000 23 -21.7625 2.00000 24 -21.6952 2.00000 25 -21.4579 2.00000 26 -20.2424 2.00000 27 -19.9200 2.00000 28 -19.8480 2.00000 29 -19.8406 2.00000 30 -19.7580 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0.004130 0.000861 -0.005867 12.25634 11.47101 12.56598 0.004236 -0.002961 -0.038333 7.76527 1.04853 10.13363 0.001495 -0.000842 0.008959 4.79200 3.82333 7.93176 0.011233 -0.009398 0.006625 9.76549 5.74647 13.21737 -0.006686 0.013709 -0.005220 6.48530 8.42014 11.34328 0.003834 -0.000292 -0.001922 10.93619 2.77382 2.60995 0.019170 -0.006074 0.000008 11.94923 11.28323 5.02091 0.010205 -0.005070 -0.007575 1.50527 1.27257 4.54846 0.003406 -0.003198 -0.002304 10.34739 13.31395 10.26090 -0.003990 0.003297 -0.004364 2.25419 3.71811 10.98023 0.003676 0.001123 0.002187 1.23400 1.01091 10.79062 -0.001270 0.010408 0.016809 4.71059 4.42728 5.08959 -0.004016 -0.005603 -0.007494 8.18349 7.44074 4.84575 -0.006069 -0.004766 -0.002028 2.02565 8.10043 9.10950 -0.004816 -0.001132 0.002960 5.93661 10.60032 9.34364 -0.002984 0.003909 0.004916 6.20105 1.44023 3.13960 -0.016153 0.021773 -0.006670 10.51889 5.65843 8.97062 0.003210 -0.016245 -0.027742 13.05650 4.90715 5.17843 -0.016354 0.012635 -0.005550 8.77852 10.88032 6.90917 -0.001610 0.003935 0.011044 10.24204 9.68930 2.69016 -0.002369 0.013864 -0.021859 1.34605 9.91626 11.85413 -0.007092 -0.019540 0.002843 1.04484 5.26430 0.46908 -0.001054 0.009262 -0.004764 5.23167 10.35975 2.39088 -0.003528 -0.005278 0.019218 5.38528 11.62555 4.52294 -0.006260 0.003671 0.014523 2.21251 9.21329 6.16938 -0.001761 0.009573 0.001074 2.07274 7.93680 4.03834 0.002029 0.000456 0.001024 6.49707 11.56414 6.66729 -0.010782 0.003988 0.006273 7.51915 0.08863 7.66931 -0.000065 0.001479 0.002154 3.60859 1.72909 8.45606 0.005088 0.008626 0.001282 2.58013 13.14924 7.45812 -0.000280 0.006188 0.005017 5.36749 6.19266 9.63730 0.003655 0.001469 -0.001230 8.94138 3.30110 11.80309 -0.008628 0.009594 0.001652 10.29152 7.69205 0.77825 0.001747 0.010627 -0.000049 12.03685 9.42983 0.84761 0.003601 0.005907 -0.014884 10.14247 11.48753 10.98078 -0.003066 -0.004775 -0.012649 8.40012 9.74204 10.87654 -0.005376 -0.006840 -0.002751 1.24917 11.84280 0.09223 0.004576 -0.012525 -0.030665 1.81128 12.53675 2.41314 -0.006959 -0.004344 -0.018061 11.07776 13.07038 3.23928 0.023117 -0.005843 -0.030681 10.51461 12.27660 0.96792 0.008176 -0.006078 -0.023650 1.47901 1.83747 7.56977 -0.001767 -0.005379 0.002043 10.92196 12.22068 7.66947 0.012751 0.007112 -0.001517 9.80773 1.11246 11.87304 0.009896 0.006918 0.018729 9.16130 1.89256 0.71230 -0.003900 0.006164 0.023601 13.28794 2.68566 1.64535 -0.001074 0.007311 0.022248 0.48794 1.85518 12.81949 -0.008876 -0.003739 0.010731 8.97320 4.06723 1.16395 0.009122 -0.007105 0.014575 7.05558 5.24594 2.21053 0.004548 -0.008415 -0.000061 8.49570 4.14082 6.11131 -0.015363 0.006308 -0.002668 10.39830 2.90236 5.05357 0.000084 0.003332 0.014862 7.26627 9.10371 7.18478 -0.004132 -0.000034 0.002435 3.14574 6.15307 7.13128 0.001038 0.006144 -0.001293 1.12257 10.14116 9.24012 0.001428 0.011585 0.001754 13.42931 12.13531 9.88663 0.002010 0.008994 0.001267 3.59306 0.33122 11.48407 0.000289 0.008296 0.005096 4.76083 11.68191 10.97927 -0.000377 0.000249 0.006199 13.23065 3.36686 11.17093 0.011586 -0.005004 -0.002556 11.51070 3.42504 9.37728 0.014975 -0.004170 0.003729 1.17719 5.01493 6.87935 -0.006493 -0.012867 0.016913 2.91319 4.40441 8.53350 0.013991 -0.003520 -0.001923 11.82916 7.29016 3.68711 -0.013669 0.012027 0.008841 9.73410 8.42331 8.18845 0.009526 -0.005289 -0.010874 7.79788 10.64344 2.43047 -0.003658 0.015896 0.004041 6.36615 12.53805 1.71258 0.011949 0.013236 0.026292 7.85800 1.43349 4.98408 0.012825 0.000077 0.011967 9.30071 13.00124 5.71029 0.012163 -0.010996 0.003155 4.00488 2.70462 3.03473 -0.000239 0.003019 -0.005988 2.83240 3.45073 0.95610 -0.008132 0.010115 -0.004737 5.88191 1.54027 11.97715 -0.013059 0.003956 0.015923 7.07090 0.86464 0.61867 -0.013093 0.009419 0.002990 11.27123 6.63297 10.28732 -0.024292 -0.006445 -0.010666 3.75891 2.87614 12.12712 0.000985 -0.006384 0.007331 ----------------------------------------------------------------------------------- total drift: -0.037371 -0.052624 0.007683 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4231973414 eV energy without entropy= -1428.4704307298 energy(sigma->0) = -1428.43894180 d Force = 0.1399940E-02[ 0.492E-03, 0.231E-02] d Energy = 0.1432208E-02-0.323E-04 d Force = 0.7132584E+00[ 0.710E+00, 0.716E+00] d Ewald = 0.7132592E+00-0.822E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001432 1 .order -0.001400 -0.002308 -0.000492 (g-gl).g = 0.696E-02 g.g = 0.703E-02 gl.gl = 0.701E-02 g(Force) = 0.703E-02 g(Stress)= 0.000E+00 ortho = 0.714E-04 gamma = 0.99332 trial = 0.32490 opt step = 0.41301 (harmonic = 0.41301) maximal distance =0.00198596 next E = -1428.423232 (d E = -0.00147) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4114125E-04 (-0.2055859E-02) number of electron 692.0000043 magnetization augmentation part 29.5250301 magnetization free energy = -0.142842324353E+04 energy without entropy= -0.142847053628E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.3960262E-04 (-0.5009334E-04) number of electron 692.0000043 magnetization augmentation part 29.5248434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9656 0.9656 free energy = -0.142842328313E+04 energy without entropy= -0.142847052211E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.2359047E-05 (-0.1438677E-05) number of electron 692.0000043 magnetization augmentation part 29.5248434 magnetization free energy = -0.142842328077E+04 energy without entropy= -0.142847055355E+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 -57.1023 2 -55.1866 3 -55.2056 4 -57.1221 5 -55.0479 6 -55.2523 7 -55.2689 8 -55.1555 9 -57.1908 10 -57.2144 11 -55.3050 12 -54.3909 13 -54.2732 14 -55.8257 15 -54.3319 16 -54.4445 17 -55.6364 18 -54.2193 19 -54.3155 20 -55.3608 21 -54.3707 22 -54.2074 23 -57.3825 24 -55.4907 25 -55.4869 26 -57.4246 27 -55.3906 28 -55.4970 29 -55.4617 30 -55.3105 31 -57.3555 32 -57.4069 33 -55.2715 34 -54.0737 35 -54.0272 36 -55.3801 37 -53.8287 38 -54.0974 39 -55.5293 40 -54.0936 41 -54.2571 42 -55.1962 43 -54.2247 44 -54.0829 45 -57.2568 46 -55.2857 47 -55.3656 48 -57.2511 49 -55.2366 50 -55.4382 51 -55.2066 52 -55.1557 53 -56.8969 54 -57.4502 55 -55.3214 56 -54.1589 57 -54.2502 58 -55.6576 59 -54.1372 60 -54.2285 61 -55.9379 62 -54.3464 63 -54.5205 64 -55.3600 65 -54.6303 66 -54.4681 67 -57.1748 68 -55.3512 69 -55.3535 70 -57.2401 71 -55.1950 72 -55.2980 73 -55.3439 74 -55.2750 75 -57.2861 76 -57.1371 77 -55.2732 78 -54.1369 79 -54.1905 80 -55.7182 81 -54.0993 82 -54.1502 83 -56.4141 84 -54.9866 85 -54.9829 86 -55.9981 87 -55.1449 88 -54.5830 89 -57.8319 90 -55.5604 91 -55.5644 92 -57.6731 93 -55.3743 94 -55.3999 95 -55.3807 96 -55.3641 97 -57.3030 98 -57.2491 99 -55.3983 100 -54.4987 101 -54.3870 102 -55.8122 103 -54.2641 104 -54.4769 105 -55.4053 106 -53.7379 107 -53.8001 108 -53.5987 109 -53.9327 110 -53.9941 111 -70.2280 112 -70.5683 113 -70.8716 114 -70.8285 115 -70.6434 116 -70.5318 117 -70.5534 118 -70.6575 119 -71.1483 120 -70.7548 121 -77.2283 122 -75.8017 123 -75.7669 124 -75.8955 125 -75.9583 126 -76.8108 127 -76.0576 128 -76.1481 129 -76.0995 130 -76.1134 131 -77.2686 132 -76.0445 133 -75.8936 134 -75.4895 135 -75.7181 136 -77.1614 137 -75.8092 138 -75.9774 139 -75.9769 140 -75.8487 141 -77.0741 142 -76.6542 143 -76.3988 144 -76.0199 145 -75.9436 146 -37.9127 147 -38.0627 148 -37.5788 149 -37.5922 150 -37.7199 151 -37.7279 152 -37.4425 153 -37.4674 154 -37.7145 155 -37.6128 156 -38.3703 157 -38.1743 158 -37.2390 159 -37.3691 160 -36.9097 161 -37.2392 162 -37.2979 163 -37.3787 164 -37.5349 165 -37.3975 166 -38.2556 167 -38.0848 168 -37.2051 169 -37.6845 170 -37.3778 171 -37.4001 172 -37.5850 173 -37.6855 174 -38.0021 175 -37.8311 176 -38.1406 177 -38.2300 178 -37.2333 179 -37.6412 180 -37.3357 181 -37.1662 182 -37.8274 183 -38.0694 184 -38.1415 185 -37.7104 186 -38.2923 187 -38.3252 188 -37.6588 189 -37.6952 190 -37.5544 191 -37.7807 192 -36.8349 193 -36.9934 194 -37.2945 195 -37.5252 196 -39.8169 197 -36.7653 E-fermi : -0.3326 XC(G=0): -7.3924 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9457 2.00000 2 -22.6493 2.00000 3 -22.6424 2.00000 4 -22.6117 2.00000 5 -22.5879 2.00000 6 -22.5314 2.00000 7 -22.5121 2.00000 8 -22.4975 2.00000 9 -22.4177 2.00000 10 -22.4035 2.00000 11 -22.3586 2.00000 12 -22.3557 2.00000 13 -22.3147 2.00000 14 -22.2488 2.00000 15 -22.1812 2.00000 16 -22.0607 2.00000 17 -22.0402 2.00000 18 -21.9399 2.00000 19 -21.8812 2.00000 20 -21.8476 2.00000 21 -21.8447 2.00000 22 -21.8177 2.00000 23 -21.7625 2.00000 24 -21.6938 2.00000 25 -21.4541 2.00000 26 -20.2415 2.00000 27 -19.9202 2.00000 28 -19.8483 2.00000 29 -19.8411 2.00000 30 -19.7575 2.00000 31 -19.7203 2.00000 32 -19.6963 2.00000 33 -19.6636 2.00000 34 -19.6198 2.00000 35 -19.3460 2.00000 36 -18.1225 2.00000 37 -18.0638 2.00000 38 -17.9537 2.00000 39 -17.9016 2.00000 40 -17.7107 2.00000 41 -17.2454 2.00000 42 -17.0945 2.00000 43 -17.0771 2.00000 44 -16.9327 2.00000 45 -16.8638 2.00000 46 -16.8106 2.00000 47 -16.7279 2.00000 48 -16.6503 2.00000 49 -16.5490 2.00000 50 -16.3503 2.00000 51 -15.9792 2.00000 52 -15.9133 2.00000 53 -15.8213 2.00000 54 -15.7146 2.00000 55 -15.5789 2.00000 56 -15.3341 2.00000 57 -15.2348 2.00000 58 -15.2146 2.00000 59 -15.0420 2.00000 60 -14.9762 2.00000 61 -14.9580 2.00000 62 -14.7417 2.00000 63 -14.7068 2.00000 64 -14.6796 2.00000 65 -14.3841 2.00000 66 -14.2935 2.00000 67 -14.2569 2.00000 68 -14.1881 2.00000 69 -14.1541 2.00000 70 -14.1338 2.00000 71 -14.0459 2.00000 72 -14.0036 2.00000 73 -13.9545 2.00000 74 -13.9331 2.00000 75 -13.8807 2.00000 76 -13.8231 2.00000 77 -13.6628 2.00000 78 -13.5914 2.00000 79 -13.4402 2.00000 80 -13.3305 2.00000 81 -13.0043 2.00000 82 -12.8765 2.00000 83 -12.8457 2.00000 84 -12.7495 2.00000 85 -12.6171 2.00000 86 -12.5299 2.00000 87 -12.5176 2.00000 88 -12.4577 2.00000 89 -12.4043 2.00000 90 -12.2427 2.00000 91 -12.1313 2.00000 92 -11.9656 2.00000 93 -11.9313 2.00000 94 -11.7052 2.00000 95 -11.6692 2.00000 96 -11.5783 2.00000 97 -11.4204 2.00000 98 -11.4046 2.00000 99 -11.2719 2.00000 100 -11.1727 2.00000 101 -11.1400 2.00000 102 -11.0235 2.00000 103 -11.0001 2.00000 104 -10.9575 2.00000 105 -10.9360 2.00000 106 -10.8608 2.00000 107 -10.7955 2.00000 108 -10.6475 2.00000 109 -10.6077 2.00000 110 -10.5202 2.00000 111 -10.4994 2.00000 112 -10.4877 2.00000 113 -10.3737 2.00000 114 -10.3337 2.00000 115 -10.2928 2.00000 116 -10.2288 2.00000 117 -10.2192 2.00000 118 -10.1561 2.00000 119 -10.1363 2.00000 120 -10.0595 2.00000 121 -10.0060 2.00000 122 -9.9626 2.00000 123 -9.8725 2.00000 124 -9.7517 2.00000 125 -9.6680 2.00000 126 -9.5257 2.00000 127 -9.4225 2.00000 128 -9.3751 2.00000 129 -9.2741 2.00000 130 -9.1682 2.00000 131 -9.1352 2.00000 132 -9.0741 2.00000 133 -9.0554 2.00000 134 -9.0021 2.00000 135 -8.9064 2.00000 136 -8.8131 2.00000 137 -8.7744 2.00000 138 -8.7546 2.00000 139 -8.7374 2.00000 140 -8.6609 2.00000 141 -8.6513 2.00000 142 -8.4224 2.00000 143 -8.3568 2.00000 144 -8.3038 2.00000 145 -8.2384 2.00000 146 -8.1002 2.00000 147 -8.0644 2.00000 148 -8.0384 2.00000 149 -7.9733 2.00000 150 -7.8670 2.00000 151 -7.8232 2.00000 152 -7.8069 2.00000 153 -7.7562 2.00000 154 -7.7474 2.00000 155 -7.6768 2.00000 156 -7.6332 2.00000 157 -7.5887 2.00000 158 -7.5305 2.00000 159 -7.4887 2.00000 160 -7.3829 2.00000 161 -7.3469 2.00000 162 -7.3015 2.00000 163 -7.2559 2.00000 164 -7.1695 2.00000 165 -7.1519 2.00000 166 -7.1120 2.00000 167 -7.1015 2.00000 168 -7.0774 2.00000 169 -7.0764 2.00000 170 -7.0619 2.00000 171 -7.0103 2.00000 172 -6.9869 2.00000 173 -6.9772 2.00000 174 -6.9673 2.00000 175 -6.9213 2.00000 176 -6.8866 2.00000 177 -6.8700 2.00000 178 -6.8479 2.00000 179 -6.8116 2.00000 180 -6.7800 2.00000 181 -6.7676 2.00000 182 -6.7522 2.00000 183 -6.7035 2.00000 184 -6.6951 2.00000 185 -6.6429 2.00000 186 -6.6385 2.00000 187 -6.6147 2.00000 188 -6.5916 2.00000 189 -6.5421 2.00000 190 -6.5282 2.00000 191 -6.4738 2.00000 192 -6.4305 2.00000 193 -6.4116 2.00000 194 -6.3904 2.00000 195 -6.3515 2.00000 196 -6.3314 2.00000 197 -6.3292 2.00000 198 -6.3102 2.00000 199 -6.2914 2.00000 200 -6.2447 2.00000 201 -6.2272 2.00000 202 -6.1822 2.00000 203 -6.1496 2.00000 204 -6.1345 2.00000 205 -6.1026 2.00000 206 -6.0782 2.00000 207 -6.0662 2.00000 208 -6.0520 2.00000 209 -6.0082 2.00000 210 -5.9881 2.00000 211 -5.9618 2.00000 212 -5.9501 2.00000 213 -5.9045 2.00000 214 -5.8967 2.00000 215 -5.8727 2.00000 216 -5.8619 2.00000 217 -5.8438 2.00000 218 -5.8193 2.00000 219 -5.8101 2.00000 220 -5.7775 2.00000 221 -5.7536 2.00000 222 -5.7256 2.00000 223 -5.7102 2.00000 224 -5.6652 2.00000 225 -5.6424 2.00000 226 -5.6369 2.00000 227 -5.5913 2.00000 228 -5.5689 2.00000 229 -5.5268 2.00000 230 -5.5027 2.00000 231 -5.4859 2.00000 232 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occupancy for first ion, spin component: 1 9.137 -4.364 -0.450 -0.026 -0.312 -0.105 -0.003 -0.070 -4.364 2.237 0.285 0.049 0.240 0.067 0.002 0.045 -0.450 0.285 1.887 -0.201 0.247 0.204 -0.039 0.035 -0.026 0.049 -0.201 1.397 0.208 -0.039 0.118 0.027 -0.312 0.240 0.247 0.208 1.531 0.035 0.027 0.131 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006 -0.003 0.002 -0.039 0.118 0.027 -0.007 0.011 0.003 -0.070 0.045 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 904.81754 904.81754 904.81754 Ewald -3819.45544 47.36010 -3046.84835 -193.95811 2252.48885 1090.69124 Hartree 5981.81440 9618.95982 6480.70763 -316.55637 1147.10949 190.52553 E(xc) -2773.13630 -2775.05286 -2773.01768 0.98898 5.77864 4.84002 Local -10799.89388-18396.39445-12132.77467 537.39302 -3327.99158 -1202.68445 n-local -1260.59060 -1259.39535 -1258.72436 -8.06838 -0.26871 -5.13626 augment 137.00063 139.27400 140.77148 -0.37266 2.28695 0.27299 Kinetic 11611.16959 11707.16414 11672.22690 -18.03403 -79.12700 -74.37867 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.2740605 -13.2670519 -12.8415211 1.3924518 0.2766312 4.1303971 in kB -12.0378319 -8.7395213 -8.4592077 0.9172620 0.1822277 2.7208527 external PRESSURE = -9.7455203 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4232807740 eV energy without entropy= -1428.4705535496 energy(sigma->0) = -1428.43903837 d Force = 0.7776286E-04[ 0.220E-04, 0.133E-03] d Energy = 0.8343260E-04-0.567E-05 d Force = 0.1924352E+00[ 0.192E+00, 0.193E+00] d Ewald = 0.1924354E+00-0.165E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.7834447E-03 (-0.1538319E-01) number of electron 692.0000043 magnetization augmentation part 29.5254452 magnetization free energy = -0.142842406658E+04 energy without entropy= -0.142847134178E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2772437E-03 (-0.3574409E-03) number of electron 692.0000043 magnetization augmentation part 29.5256742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9338 0.9338 free energy = -0.142842434382E+04 energy without entropy= -0.142847153319E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1885188E-04 (-0.1065182E-04) number of electron 692.0000043 magnetization augmentation part 29.5257866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4099 0.9598 1.8599 free energy = -0.142842432497E+04 energy without entropy= -0.142847157221E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 4) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.1640794E-05 (-0.5046371E-05) number of electron 692.0000043 magnetization augmentation part 29.5257866 magnetization free energy = -0.142842432333E+04 energy without entropy= -0.142847147690E+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 -57.1011 2 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-195.01568 2250.95233 1091.20207 Hartree 5981.70544 9619.25388 6480.92096 -317.22236 1146.52488 190.60512 E(xc) -2773.15041 -2775.06831 -2773.02504 0.98838 5.77610 4.84225 Local -10799.83128-18396.76185-12133.31225 539.06613 -3326.08211 -1203.13502 n-local -1260.63438 -1259.42317 -1258.72773 -8.06026 -0.25842 -5.12006 augment 137.00173 139.28046 140.76561 -0.37354 2.28998 0.26696 Kinetic 11611.41831 11707.47066 11671.86476 -18.05900 -79.04587 -74.56093 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.0583797 -13.0889262 -13.1041477 1.3236725 0.1568803 4.1003926 in kB -11.8957546 -8.6221830 -8.6322100 0.8719544 0.1033432 2.7010875 external PRESSURE = -9.7167159 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal 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-0.012708 0.67842 0.53416 5.05131 0.000881 -0.007328 -0.012983 0.61578 1.17471 7.60166 -0.010310 -0.011189 -0.002000 13.31534 0.96772 8.74662 -0.001217 0.002193 0.005990 12.15180 0.20355 8.72108 -0.007487 -0.003561 0.010134 11.78500 12.88852 7.63715 0.027652 0.020380 -0.003391 11.45675 0.30755 10.01206 0.002288 0.004161 0.000203 0.04630 1.49271 10.15731 -0.004879 -0.003726 -0.001007 11.92275 1.47351 12.16182 0.005917 -0.003352 0.002583 10.57209 1.48619 12.55340 0.015786 -0.006419 -0.004458 10.20893 1.93175 0.41750 -0.001765 0.002178 0.018514 11.18417 2.39642 1.30120 -0.003266 0.008249 0.008314 12.53004 2.36582 0.93037 -0.016417 -0.001121 0.018210 12.90136 1.89430 13.07989 0.004179 -0.004263 0.009030 9.78652 3.38735 3.04999 0.000467 -0.003115 0.011846 8.84132 4.02860 2.24213 -0.011003 0.007397 0.015453 7.77365 4.70865 2.83311 0.002516 -0.003125 0.001845 7.64450 4.74939 4.21925 -0.018863 0.007669 0.006653 8.58570 4.09156 5.02405 -0.002796 0.001700 -0.012161 9.64654 3.40804 4.44534 -0.002403 0.004155 0.008171 5.40986 5.37632 5.37657 -0.013733 -0.000646 -0.002816 5.13406 6.51856 6.32080 -0.004094 -0.005720 -0.007752 6.24347 7.37271 6.31092 0.004989 -0.004087 -0.006000 7.18758 6.88237 5.28542 -0.004785 0.008905 -0.001585 6.39196 8.45283 7.17675 -0.011236 -0.009835 -0.004352 5.32196 8.65944 8.03448 -0.002776 0.000456 0.004425 4.16757 7.87511 7.99412 -0.006188 -0.000636 0.004896 4.04056 6.77113 7.14866 0.005725 0.003031 -0.002748 3.16507 8.50047 8.90112 -0.002856 -0.004776 0.004046 5.12376 9.75946 9.00637 -0.005273 0.002910 0.005728 3.06043 10.79119 9.96887 0.001489 -0.002892 0.004750 1.69693 10.94437 9.69528 -0.000729 -0.001649 0.002152 1.02810 12.11375 10.04584 -0.001934 -0.008668 0.000744 1.73309 13.19305 10.58610 -0.006432 0.004525 0.001561 3.06372 12.99876 10.97166 -0.007695 -0.003698 0.002162 3.72027 11.80140 10.68980 -0.000432 -0.002100 0.004993 1.49225 3.64437 10.00952 0.025119 0.000487 0.017418 0.09307 3.06635 10.16216 -0.004259 -0.006965 0.030861 12.56868 3.59116 9.17534 -0.001903 0.004938 -0.000377 12.96744 4.30602 8.09846 -0.018148 0.010365 -0.009899 0.90525 4.53355 7.81961 -0.023661 -0.003781 -0.003386 1.86083 4.18772 8.71160 0.012839 0.001076 -0.002096 11.07496 5.86735 7.89284 0.003692 -0.000727 0.001569 10.87063 6.99731 6.98250 0.009846 -0.007976 -0.011434 11.51715 6.71479 5.76969 -0.001863 -0.010489 0.005103 12.30297 5.46957 5.95453 -0.007553 0.006314 -0.005054 11.39402 7.54069 4.65564 -0.007687 0.009941 0.004027 10.63532 8.68615 4.87380 -0.000260 -0.001516 0.012432 10.11237 9.01633 6.12622 0.003716 0.005094 0.003221 10.18757 8.17949 7.22686 0.002707 -0.020055 0.005090 9.33605 10.26402 6.00335 -0.010512 -0.001781 0.026569 10.10113 9.67086 3.89843 0.008251 -0.005836 -0.020807 8.61753 11.69785 4.12457 0.009796 -0.007147 0.005457 7.81994 11.58392 2.98208 -0.006060 0.006251 0.005400 7.02337 12.65418 2.57417 0.005995 -0.005080 0.007062 7.03000 0.36869 3.32434 -0.000868 0.010377 -0.006345 7.87399 0.49569 4.43272 -0.006287 0.010929 0.002627 8.66920 12.90703 4.82977 -0.009888 0.004033 -0.004715 5.58072 1.73105 1.93777 0.009354 -0.015152 -0.001383 4.39213 2.45799 2.04485 0.018793 -0.006037 -0.003494 3.75209 2.86881 0.87857 -0.007585 0.008500 0.004200 4.27801 2.54976 13.02622 -0.008386 0.001796 -0.000989 5.46249 1.81824 12.94448 -0.009949 0.002862 0.004108 6.13345 1.41581 0.69454 -0.000314 0.001473 0.004881 12.05615 6.88533 10.89411 -0.003089 -0.001830 0.004792 3.40928 8.48622 1.82323 -0.002913 -0.008284 -0.004910 6.18607 2.14974 8.78643 0.010188 0.000937 0.001630 8.40349 7.44428 12.30268 -0.004719 -0.004064 0.004559 13.39419 13.01249 4.36885 0.003152 0.000309 -0.001748 12.28217 1.05135 10.85341 -0.002419 0.002276 -0.009147 6.72046 5.62916 4.87042 -0.010353 0.003326 -0.003246 3.76561 9.66693 9.43959 0.000386 0.001543 0.005471 12.04510 5.03464 7.29754 -0.011250 0.005737 0.001786 9.31176 10.57975 4.64228 0.003119 -0.006617 0.016120 3.78320 11.09619 6.69441 -0.007873 -0.006741 0.007235 12.17580 4.86959 12.05387 -0.011844 -0.010852 -0.000072 12.52654 8.98758 10.01494 -0.008691 -0.002469 -0.015496 3.10260 6.24046 2.43711 0.005435 -0.005225 0.003107 3.32072 10.49003 0.59943 0.006127 -0.001019 -0.003767 12.25628 11.47035 12.56463 0.022234 0.017170 -0.021832 7.76504 1.04892 10.13402 0.001216 -0.003029 0.007128 4.79207 3.82263 7.93166 -0.003330 0.003713 -0.005179 9.76581 5.74739 13.21748 0.007308 0.004071 0.006915 6.48569 8.42004 11.34315 -0.001703 0.010196 -0.002685 10.93602 2.77440 2.61049 0.023432 -0.007393 0.010361 11.94993 11.28307 5.02026 0.008800 -0.007393 -0.007703 1.50546 1.27224 4.54772 0.009891 0.002302 -0.005079 10.34706 13.31420 10.26084 0.002697 0.007086 -0.001649 2.25414 3.71804 10.98049 -0.008071 0.004217 -0.019588 1.23362 1.01073 10.79144 -0.002417 0.010839 0.014178 4.71067 4.42710 5.08897 0.002797 0.003653 -0.003924 8.18343 7.44023 4.84516 -0.002331 -0.004927 -0.003990 2.02529 8.10064 9.10988 -0.004813 -0.000645 0.003760 5.93598 10.60071 9.34408 -0.008093 -0.003780 0.002063 6.20080 1.44013 3.13950 -0.009153 0.015878 -0.002565 10.51895 5.65712 8.96974 -0.006609 -0.015025 -0.011398 13.05524 4.90815 5.17792 0.012425 -0.007632 -0.032485 8.77910 10.87942 6.90939 -0.004557 0.007937 0.010371 10.24144 9.69037 2.69065 0.000651 0.008146 -0.006823 1.34523 9.91563 11.85371 -0.003143 -0.012153 0.003054 1.04525 5.26454 0.46946 -0.006045 0.001931 -0.005667 5.23139 10.35907 2.39115 0.004392 -0.001213 0.012829 5.38488 11.62547 4.52350 0.000630 0.009377 0.011399 2.21232 9.21412 6.17020 0.000191 0.006985 -0.006508 2.07313 7.93729 4.03846 -0.006344 -0.009624 -0.001179 6.49669 11.56399 6.66746 -0.009416 0.003593 0.007066 7.51908 0.08874 7.66958 -0.002560 0.000093 0.000169 3.60874 1.72973 8.45635 0.008702 0.000986 -0.004114 2.57994 13.14940 7.45835 0.008470 0.006054 0.005167 5.36766 6.19234 9.63702 0.000874 0.007933 -0.001369 8.94137 3.30183 11.80367 -0.005840 0.003203 0.001804 10.29183 7.69262 0.77836 0.000461 0.014202 -0.003767 12.03710 9.42996 0.84709 0.003486 0.005975 -0.017172 10.14222 11.48727 10.97997 0.000958 -0.012689 -0.005445 8.39977 9.74185 10.87598 0.006123 -0.006890 0.007795 1.24929 11.84205 0.09034 -0.002441 -0.006744 -0.017826 1.81073 12.53665 2.41268 0.002065 -0.004769 -0.019515 11.07913 13.07038 3.23860 0.008070 -0.000956 -0.020893 10.51504 12.27629 0.96673 0.000472 -0.003437 -0.021351 1.47905 1.83725 7.56978 0.006136 0.000975 0.002832 10.92235 12.22088 7.66952 0.002493 -0.001198 -0.002867 9.80836 1.11255 11.87323 0.005365 0.006713 0.020857 9.16137 1.89286 0.71339 -0.001120 0.004341 0.018414 13.28780 2.68616 1.64694 -0.006238 0.002574 0.011047 0.48754 1.85483 12.81966 -0.010199 -0.002645 0.014917 8.97369 4.06686 1.16388 0.008008 -0.006759 0.025683 7.05604 5.24538 2.21014 0.006936 -0.010874 0.004978 8.49484 4.14120 6.11210 -0.012238 0.003820 -0.021885 10.39793 2.90279 5.05449 -0.008692 0.009635 0.003274 7.26588 9.10361 7.18491 -0.000661 0.002328 0.002191 3.14565 6.15331 7.13121 -0.004904 0.001724 -0.001627 1.12250 10.14141 9.24005 0.001525 0.010409 0.001023 13.42917 12.13558 9.88660 0.004790 0.007042 0.000773 3.59308 0.33171 11.48433 -0.005329 -0.000580 0.000320 4.76066 11.68197 10.97959 -0.006082 0.000188 0.004683 13.23121 3.36666 11.17208 0.013193 -0.006828 -0.017180 11.51158 3.42468 9.37764 0.000831 -0.004240 0.004399 1.17658 5.01472 6.87946 -0.000076 -0.008108 0.004524 2.91332 4.40417 8.53302 -0.002199 -0.006619 0.002586 11.82842 7.29107 3.68663 -0.009889 0.007416 0.010199 9.73447 8.42252 8.18887 0.009058 -0.001150 -0.015336 7.79729 10.64421 2.43026 -0.001662 0.010621 0.002753 6.36618 12.53855 1.71307 0.005612 0.012152 0.018419 7.85879 1.43337 4.98476 0.008140 -0.007163 0.002038 9.30144 13.00075 5.71075 0.000231 -0.008358 -0.012101 4.00524 2.70460 3.03500 -0.000148 0.003335 -0.014843 2.83274 3.45091 0.95600 -0.006239 0.008262 -0.006106 5.88115 1.54050 11.97700 -0.006801 0.000128 0.003259 7.06995 0.86531 0.61861 0.004754 -0.000997 -0.002186 11.27006 6.63283 10.28692 -0.006744 -0.002092 0.002121 3.75913 2.87563 12.12694 -0.003425 -0.003540 0.005920 ----------------------------------------------------------------------------------- total drift: -0.042620 -0.052024 0.010671 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4243233288 eV energy without entropy= -1428.4714769019 energy(sigma->0) = -1428.44004119 d Force = 0.1016916E-02[ 0.559E-03, 0.147E-02] d Energy = 0.1042555E-02-0.256E-04 d Force =-0.4921818E+00[-0.494E+00,-0.490E+00] d Ewald =-0.4921812E+00-0.522E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001043 1 .order -0.001017 -0.001475 -0.000559 (g-gl).g = 0.403E-02 g.g = 0.416E-02 gl.gl = 0.703E-02 g(Force) = 0.416E-02 g(Stress)= 0.000E+00 ortho = 0.250E-03 gamma = 0.57365 trial = 0.34252 opt step = 0.55159 (harmonic = 0.55159) maximal distance =0.00193696 next E = -1428.424468 (d E = -0.00119) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1022154E-03 (-0.5754383E-02) number of electron 692.0000043 magnetization augmentation part 29.5259015 magnetization free energy = -0.142842442718E+04 energy without entropy= -0.142847163913E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1055488E-03 (-0.1355459E-03) number of electron 692.0000043 magnetization augmentation part 29.5261007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9329 0.9329 free energy = -0.142842453273E+04 energy without entropy= -0.142847165629E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 3) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.6950831E-05 (-0.3890057E-05) number of electron 692.0000043 magnetization augmentation part 29.5261007 magnetization free energy = -0.142842452578E+04 energy without entropy= -0.142847169410E+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 -57.1003 2 -55.1875 3 -55.2062 4 -57.1232 5 -55.0479 6 -55.2532 7 -55.2698 8 -55.1557 9 -57.1924 10 -57.2132 11 -55.3055 12 -54.3900 13 -54.2731 14 -55.8261 15 -54.3321 16 -54.4446 17 -55.6372 18 -54.2207 19 -54.3166 20 -55.3617 21 -54.3720 22 -54.2090 23 -57.3818 24 -55.4898 25 -55.4861 26 -57.4257 27 -55.3897 28 -55.4956 29 -55.4604 30 -55.3097 31 -57.3575 32 -57.4053 33 -55.2703 34 -54.0727 35 -54.0258 36 -55.3788 37 -53.8277 38 -54.0970 39 -55.5291 40 -54.0947 41 -54.2563 42 -55.1962 43 -54.2237 44 -54.0831 45 -57.2579 46 -55.2862 47 -55.3661 48 -57.2518 49 -55.2370 50 -55.4385 51 -55.2067 52 -55.1566 53 -56.8986 54 -57.4497 55 -55.3207 56 -54.1581 57 -54.2496 58 -55.6584 59 -54.1366 60 -54.2274 61 -55.9390 62 -54.3487 63 -54.5227 64 -55.3631 65 -54.6331 66 -54.4711 67 -57.1752 68 -55.3512 69 -55.3531 70 -57.2427 71 -55.1952 72 -55.2979 73 -55.3434 74 -55.2750 75 -57.2862 76 -57.1385 77 -55.2740 78 -54.1372 79 -54.1905 80 -55.7179 81 -54.0997 82 -54.1507 83 -56.4133 84 -54.9850 85 -54.9815 86 -55.9981 87 -55.1447 88 -54.5838 89 -57.8343 90 -55.5605 91 -55.5640 92 -57.6710 93 -55.3737 94 -55.4003 95 -55.3804 96 -55.3639 97 -57.3037 98 -57.2460 99 -55.4008 100 -54.4996 101 -54.3874 102 -55.8122 103 -54.2667 104 -54.4793 105 -55.4030 106 -53.7350 107 -53.7984 108 -53.5956 109 -53.9292 110 -53.9903 111 -70.2236 112 -70.5674 113 -70.8711 114 -70.8283 115 -70.6441 116 -70.5339 117 -70.5599 118 -70.6611 119 -71.1456 120 -70.7607 121 -77.2309 122 -75.7988 123 -75.7714 124 -75.8984 125 -75.9552 126 -76.8119 127 -76.0566 128 -76.1512 129 -76.1043 130 -76.1116 131 -77.2739 132 -76.0453 133 -75.8943 134 -75.4913 135 -75.7167 136 -77.1601 137 -75.8054 138 -75.9805 139 -75.9752 140 -75.8492 141 -77.0722 142 -76.6620 143 -76.3968 144 -76.0192 145 -75.9334 146 -37.9153 147 -38.0651 148 -37.5818 149 -37.5950 150 -37.7179 151 -37.7319 152 -37.4448 153 -37.4671 154 -37.7123 155 -37.6117 156 -38.3709 157 -38.1758 158 -37.2346 159 -37.3664 160 -36.9048 161 -37.2323 162 -37.2934 163 -37.3809 164 -37.5418 165 -37.4006 166 -38.2595 167 -38.0886 168 -37.2057 169 -37.6818 170 -37.3727 171 -37.3989 172 -37.5820 173 -37.6832 174 -37.9952 175 -37.8258 176 -38.1409 177 -38.2318 178 -37.2342 179 -37.6406 180 -37.3313 181 -37.1636 182 -37.8258 183 -38.0727 184 -38.1491 185 -37.7035 186 -38.2906 187 -38.3237 188 -37.6598 189 -37.6999 190 -37.5521 191 -37.7739 192 -36.8282 193 -36.9908 194 -37.2981 195 -37.5295 196 -39.8078 197 -36.7637 E-fermi : -0.3329 XC(G=0): -7.3923 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9556 2.00000 2 -22.6484 2.00000 3 -22.6453 2.00000 4 -22.6213 2.00000 5 -22.5929 2.00000 6 -22.5373 2.00000 7 -22.5089 2.00000 8 -22.4950 2.00000 9 -22.4277 2.00000 10 -22.4040 2.00000 11 -22.3614 2.00000 12 -22.3554 2.00000 13 -22.3146 2.00000 14 -22.2504 2.00000 15 -22.1815 2.00000 16 -22.0640 2.00000 17 -22.0463 2.00000 18 -21.9288 2.00000 19 -21.8834 2.00000 20 -21.8482 2.00000 21 -21.8427 2.00000 22 -21.8140 2.00000 23 -21.7623 2.00000 24 -21.6980 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0.000251 12.52616 8.98716 10.01455 -0.008157 0.010704 -0.023634 3.10276 6.24065 2.43744 0.005851 -0.010694 0.005469 3.32064 10.48982 0.59920 0.006085 -0.005827 -0.003318 12.25629 11.47008 12.56395 0.026893 0.022024 -0.014365 7.76496 1.04907 10.13422 -0.000565 -0.002126 0.006156 4.79216 3.82229 7.93166 -0.015978 0.011432 -0.016121 9.76589 5.74783 13.21750 0.019673 -0.001557 0.016813 6.48586 8.42000 11.34309 -0.003965 0.015690 -0.003300 10.93604 2.77460 2.61069 0.018955 -0.003025 0.018872 11.95027 11.28298 5.01997 0.008860 -0.009002 -0.007985 1.50555 1.27209 4.54740 0.013529 0.004824 -0.007223 10.34691 13.31432 10.26080 0.005191 0.009497 -0.000524 2.25409 3.71801 10.98056 -0.008311 0.006428 -0.023727 1.23345 1.01069 10.79184 -0.003101 0.009460 0.013216 4.71068 4.42699 5.08868 0.010234 0.013272 -0.001368 8.18337 7.43999 4.84492 0.003206 -0.003640 -0.007579 2.02512 8.10073 9.11006 -0.002734 0.000734 0.004351 5.93570 10.60089 9.34428 -0.012360 -0.008100 0.000547 6.20063 1.44019 3.13942 0.000060 0.007879 0.005516 10.51900 5.65652 8.96923 -0.017452 -0.018219 0.007136 13.05466 4.90861 5.17767 0.025653 -0.017319 -0.047311 8.77933 10.87907 6.90953 -0.004193 0.007865 0.007356 10.24118 9.69086 2.69071 0.000125 0.005581 0.014745 1.34486 9.91531 11.85355 -0.001594 -0.008064 0.002690 1.04541 5.26467 0.46960 -0.008140 -0.001903 -0.005558 5.23127 10.35878 2.39132 0.007820 0.000115 0.009188 5.38469 11.62545 4.52379 0.004146 0.012043 0.009415 2.21223 9.21450 6.17055 0.001473 0.006195 -0.009966 2.07330 7.93749 4.03852 -0.010582 -0.014532 -0.002278 6.49649 11.56394 6.66755 -0.008356 0.002539 0.007221 7.51904 0.08880 7.66970 -0.003465 -0.000492 -0.000557 3.60883 1.73002 8.45647 0.010109 -0.002634 -0.006542 2.57988 13.14948 7.45847 0.011357 0.005539 0.005211 5.36773 6.19222 9.63689 0.000166 0.010362 -0.001116 8.94133 3.30216 11.80391 -0.004203 0.000428 0.002363 10.29196 7.69289 0.77841 -0.000042 0.017216 -0.006534 12.03722 9.43004 0.84682 0.002554 0.005907 -0.019095 10.14211 11.48715 10.97959 0.003194 -0.017474 -0.001328 8.39961 9.74176 10.87573 0.013070 -0.006794 0.013853 1.24936 11.84170 0.08945 -0.006186 -0.003553 -0.011126 1.81048 12.53659 2.41242 0.007431 -0.004776 -0.019680 11.07977 13.07036 3.23821 -0.000221 0.002300 -0.014103 10.51525 12.27614 0.96615 -0.004835 -0.001805 -0.020301 1.47906 1.83714 7.56979 0.010005 0.004152 0.003357 10.92255 12.22098 7.66953 -0.001981 -0.004654 -0.003411 9.80865 1.11260 11.87338 0.002491 0.005952 0.020560 9.16138 1.89301 0.71393 -0.000091 0.003135 0.015502 13.28773 2.68639 1.64767 -0.009128 0.000157 0.005545 0.48734 1.85468 12.81978 -0.009054 -0.002274 0.016389 8.97392 4.06668 1.16390 0.007395 -0.006852 0.033159 7.05624 5.24512 2.20998 0.008436 -0.012359 0.007323 8.49442 4.14139 6.11242 -0.010528 0.002454 -0.033255 10.39778 2.90299 5.05493 -0.014102 0.013525 -0.002979 7.26571 9.10357 7.18497 0.000675 0.003381 0.002114 3.14561 6.15343 7.13117 -0.007833 -0.000374 -0.001807 1.12248 10.14155 9.24003 0.001624 0.009568 0.000550 13.42912 12.13573 9.88660 0.005683 0.005726 0.000349 3.59309 0.33195 11.48445 -0.008596 -0.005560 -0.002344 4.76059 11.68199 10.97974 -0.009023 0.000144 0.003989 13.23150 3.36655 11.17253 0.012474 -0.006617 -0.019251 11.51199 3.42451 9.37781 -0.007592 -0.004528 0.005130 1.17631 5.01459 6.87956 0.003416 -0.004607 -0.003748 2.91342 4.40406 8.53282 -0.011421 -0.008165 0.004625 11.82807 7.29149 3.68646 -0.008556 0.005660 0.011550 9.73465 8.42218 8.18901 0.009085 0.000137 -0.017475 7.79704 10.64459 2.43019 -0.001000 0.007975 0.001693 6.36623 12.53881 1.71335 0.002144 0.011806 0.014099 7.85916 1.43332 4.98508 0.005506 -0.010955 -0.003222 9.30178 13.00051 5.71096 -0.007056 -0.006788 -0.021194 4.00539 2.70461 3.03510 0.001146 0.002799 -0.020603 2.83285 3.45102 0.95595 -0.004593 0.007029 -0.006566 5.88079 1.54060 11.97698 -0.004444 -0.001343 -0.003032 7.06951 0.86562 0.61859 0.014586 -0.006788 -0.005271 11.26949 6.63275 10.28671 0.003890 0.000702 0.010604 3.75922 2.87539 12.12689 -0.004562 -0.002866 0.006341 ----------------------------------------------------------------------------------- total drift: -0.038930 -0.060313 0.005280 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4245257830 eV energy without entropy= -1428.4716941002 energy(sigma->0) = -1428.44024856 d Force = 0.1910486E-03[ 0.409E-04, 0.341E-03] d Energy = 0.2024542E-03-0.114E-04 d Force =-0.3020982E+00[-0.303E+00,-0.301E+00] d Ewald =-0.3020973E+00-0.852E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.6108232E-03 (-0.1961774E-01) number of electron 692.0000043 magnetization augmentation part 29.5256322 magnetization free energy = -0.142842514356E+04 energy without entropy= -0.142847231676E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3292674E-03 (-0.4312698E-03) number of electron 692.0000043 magnetization augmentation part 29.5261358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9815 0.9815 free energy = -0.142842547282E+04 energy without entropy= -0.142847262672E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.1785888E-04 (-0.1311576E-04) number of electron 692.0000043 magnetization augmentation part 29.5261347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 1.0172 1.8019 free energy = -0.142842545497E+04 energy without entropy= -0.142847266140E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 4) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.4592439E-06 (-0.4943606E-05) number of electron 692.0000043 magnetization augmentation part 29.5261347 magnetization free energy = -0.142842545451E+04 energy without entropy= -0.142847256631E+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 -57.1010 2 -55.1891 3 -55.2081 4 -57.1248 5 -55.0489 6 -55.2542 7 -55.2708 8 -55.1563 9 -57.1927 10 -57.2145 11 -55.3054 12 -54.3898 13 -54.2732 14 -55.8252 15 -54.3320 16 -54.4447 17 -55.6374 18 -54.2214 19 -54.3173 20 -55.3630 21 -54.3728 22 -54.2096 23 -57.3825 24 -55.4913 25 -55.4875 26 -57.4262 27 -55.3911 28 -55.4973 29 -55.4619 30 -55.3107 31 -57.3579 32 -57.4055 33 -55.2714 34 -54.0732 35 -54.0267 36 -55.3794 37 -53.8279 38 -54.0974 39 -55.5295 40 -54.0951 41 -54.2562 42 -55.1969 43 -54.2245 44 -54.0845 45 -57.2596 46 -55.2871 47 -55.3670 48 -57.2519 49 -55.2377 50 -55.4393 51 -55.2073 52 -55.1574 53 -56.8996 54 -57.4489 55 -55.3212 56 -54.1586 57 -54.2502 58 -55.6581 59 -54.1368 60 -54.2277 61 -55.9385 62 -54.3485 63 -54.5218 64 -55.3622 65 -54.6323 66 -54.4705 67 -57.1750 68 -55.3516 69 -55.3542 70 -57.2431 71 -55.1964 72 -55.2986 73 -55.3442 74 -55.2752 75 -57.2864 76 -57.1392 77 -55.2737 78 -54.1367 79 -54.1902 80 -55.7170 81 -54.0995 82 -54.1504 83 -56.4132 84 -54.9828 85 -54.9815 86 -55.9989 87 -55.1437 88 -54.5829 89 -57.8345 90 -55.5603 91 -55.5638 92 -57.6699 93 -55.3730 94 -55.3990 95 -55.3798 96 -55.3636 97 -57.3029 98 -57.2466 99 -55.3994 100 -54.4990 101 -54.3863 102 -55.8109 103 -54.2658 104 -54.4788 105 -55.4006 106 -53.7335 107 -53.7976 108 -53.5934 109 -53.9279 110 -53.9892 111 -70.2251 112 -70.5678 113 -70.8728 114 -70.8310 115 -70.6465 116 -70.5351 117 -70.5585 118 -70.6604 119 -71.1483 120 -70.7567 121 -77.2302 122 -75.7980 123 -75.7700 124 -75.8970 125 -75.9571 126 -76.8102 127 -76.0563 128 -76.1497 129 -76.1015 130 -76.1099 131 -77.2732 132 -76.0459 133 -75.8919 134 -75.4911 135 -75.7216 136 -77.1586 137 -75.8073 138 -75.9805 139 -75.9748 140 -75.8511 141 -77.0696 142 -76.6609 143 -76.3909 144 -76.0205 145 -75.9395 146 -37.9153 147 -38.0635 148 -37.5836 149 -37.5922 150 -37.7143 151 -37.7279 152 -37.4486 153 -37.4683 154 -37.7123 155 -37.6143 156 -38.3681 157 -38.1759 158 -37.2346 159 -37.3671 160 -36.9066 161 -37.2315 162 -37.2919 163 -37.3838 164 -37.5439 165 -37.3978 166 -38.2537 167 -38.0806 168 -37.2084 169 -37.6814 170 -37.3700 171 -37.4010 172 -37.5849 173 -37.6842 174 -37.9959 175 -37.8275 176 -38.1375 177 -38.2290 178 -37.2365 179 -37.6413 180 -37.3295 181 -37.1645 182 -37.8306 183 -38.0717 184 -38.1482 185 -37.7062 186 -38.2925 187 -38.3281 188 -37.6602 189 -37.7030 190 -37.5548 191 -37.7726 192 -36.8271 193 -36.9909 194 -37.2985 195 -37.5280 196 -39.8065 197 -36.7669 E-fermi : -0.3334 XC(G=0): -7.3923 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9523 2.00000 2 -22.6473 2.00000 3 -22.6447 2.00000 4 -22.6222 2.00000 5 -22.5903 2.00000 6 -22.5340 2.00000 7 -22.5083 2.00000 8 -22.4981 2.00000 9 -22.4167 2.00000 10 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3819.98069 46.55088 -3045.16826 -196.51622 2250.20855 1090.96321 Hartree 5981.20780 9619.12133 6481.21608 -318.40966 1145.72627 190.55407 E(xc) -2773.16715 -2775.08686 -2773.03073 0.98810 5.77668 4.84256 Local -10798.78710-18396.02745-12134.57010 541.74248 -3324.49353 -1202.82186 n-local -1260.68369 -1259.46443 -1258.72564 -8.07620 -0.25209 -5.11596 augment 136.99778 139.28545 140.74755 -0.37484 2.29145 0.26158 Kinetic 11611.84052 11707.90656 11671.27428 -18.05746 -79.09567 -74.72341 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.7549900 -12.8969857 -13.4392690 1.2962154 0.1616639 3.9601981 in kB -11.6959001 -8.4957444 -8.8529674 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0.002589 0.002357 -0.018977 2.83294 3.45132 0.95573 -0.004948 0.007005 -0.003758 5.88017 1.54073 11.97690 -0.001661 -0.002915 -0.006061 7.06912 0.86596 0.61847 0.015977 -0.007314 -0.007113 11.26869 6.63265 10.28659 0.011922 0.002886 0.015706 3.75927 2.87498 12.12692 -0.012718 0.002415 -0.003931 ----------------------------------------------------------------------------------- total drift: -0.040595 -0.056089 0.004927 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4254545063 eV energy without entropy= -1428.4725663058 energy(sigma->0) = -1428.44115844 d Force = 0.8966785E-03[ 0.404E-03, 0.139E-02] d Energy = 0.9287233E-03-0.320E-04 d Force = 0.4486666E+00[ 0.447E+00, 0.450E+00] d Ewald = 0.4486664E+00 0.245E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000929 1 .order -0.000897 -0.001390 -0.000404 (g-gl).g = 0.343E-02 g.g = 0.347E-02 gl.gl = 0.416E-02 g(Force) = 0.347E-02 g(Stress)= 0.000E+00 ortho = 0.196E-03 gamma = 0.82373 trial = 0.38323 opt step = 0.54003 (harmonic = 0.54003) maximal distance =0.00170658 next E = -1428.425505 (d E = -0.00098) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5458562E-04 (-0.3301465E-02) number of electron 692.0000043 magnetization augmentation part 29.5256474 magnetization free energy = -0.142842550955E+04 energy without entropy= -0.142847270776E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.5525430E-04 (-0.7391521E-04) number of electron 692.0000043 magnetization augmentation part 29.5259805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9838 0.9838 free energy = -0.142842556481E+04 energy without entropy= -0.142847272660E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.2653062E-05 (-0.2147535E-05) number of electron 692.0000043 magnetization augmentation part 29.5259805 magnetization free energy = 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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 904.81754 904.81754 904.81754 Ewald -3820.24179 46.23231 -3044.77140 -196.86631 2250.28782 1090.73799 Hartree 5981.07337 9618.97133 6481.25243 -318.73862 1145.50129 190.53786 E(xc) -2773.16833 -2775.08839 -2773.02900 0.98817 5.77754 4.84223 Local -10798.41119-18395.59399-12134.89990 542.42419 -3324.26907 -1202.60372 n-local -1260.70797 -1259.48122 -1258.72960 -8.08846 -0.25487 -5.11617 augment 137.00076 139.28988 140.74584 -0.37431 2.29109 0.26048 Kinetic 11611.97912 11708.01721 11671.13710 -18.03817 -79.14011 -74.74458 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.6584793 -12.8353342 -13.4769824 1.3064920 0.1936898 3.9140779 in kB -11.6323247 -8.4551321 -8.8778107 0.8606369 0.1275910 2.5783548 external PRESSURE = -9.6550892 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.488E+02 -.134E+02 -.763E+02 0.523E+02 0.145E+02 0.785E+02 -.356E+01 -.115E+01 -.225E+01 0.161E-02 0.566E-03 0.266E-03 -.559E+02 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-0.004561 -0.007416 12.90112 1.89397 13.08135 -0.008217 0.005153 0.032247 9.78646 3.38766 3.05081 0.016924 -0.010143 0.017538 8.84159 4.02848 2.24291 -0.003765 0.001158 0.005866 7.77392 4.70794 2.83356 -0.015483 0.010578 -0.000331 7.64343 4.74956 4.21956 0.000309 -0.011133 -0.010127 8.58480 4.09172 5.02409 -0.012028 0.009687 0.004971 9.64601 3.40869 4.44583 0.002354 -0.002989 0.020373 5.40936 5.37617 5.37583 -0.000806 0.023855 0.006705 5.13360 6.51821 6.32006 0.001366 0.011423 0.002798 6.24328 7.37247 6.31037 -0.007446 -0.001345 0.001337 7.18725 6.88215 5.28466 -0.008050 0.013431 0.003437 6.39109 8.45246 7.17669 0.007013 0.003074 -0.002352 5.32147 8.65942 8.03509 -0.004212 -0.006714 -0.002288 4.16708 7.87501 7.99457 -0.000751 0.001472 0.003966 4.04053 6.77127 7.14836 -0.007137 0.000921 0.002771 3.16458 8.50050 8.90213 -0.001117 -0.015235 -0.006475 5.12316 9.75954 9.00728 -0.010763 -0.013869 -0.005343 3.06016 10.79098 9.96942 0.000489 0.003987 0.009678 1.69692 10.94445 9.69534 -0.001639 0.003061 0.005134 1.02791 12.11350 10.04582 0.002011 0.014943 0.009097 1.73246 13.19319 10.58662 0.002601 -0.002013 0.004809 3.06319 12.99886 10.97216 -0.001900 0.000049 0.004227 3.71983 11.80128 10.69035 -0.003724 0.005550 0.007518 1.49282 3.64475 10.01007 -0.039449 -0.021227 -0.042221 0.09286 3.06574 10.16384 0.022466 0.018804 -0.031568 12.56917 3.59163 9.17593 -0.000731 -0.002108 0.002259 12.96701 4.30592 8.09795 -0.012899 -0.007424 0.013696 0.90431 4.53311 7.81930 0.016200 -0.011476 0.023937 1.86092 4.18766 8.71135 -0.023240 0.001656 -0.010992 11.07498 5.86673 7.89197 -0.003636 -0.010049 0.006770 10.87084 6.99719 6.98198 0.001151 -0.014188 0.020250 11.51688 6.71498 5.76977 0.004422 -0.005227 -0.019478 12.30195 5.47017 5.95444 0.050901 -0.042338 -0.064370 11.39381 7.54132 4.65575 -0.004591 -0.003591 0.012311 10.63544 8.68629 4.87439 -0.001158 0.010004 -0.015046 10.11284 9.01625 6.12645 -0.004297 -0.003817 0.029708 10.18788 8.17888 7.22711 0.004750 -0.003446 -0.020152 9.33623 10.26343 6.00413 0.001446 -0.003366 -0.000292 10.10126 9.67129 3.89840 0.000618 -0.008086 0.036837 8.61788 11.69781 4.12470 0.002057 0.002103 0.011863 7.81964 11.58470 2.98241 0.011463 -0.015913 0.014976 7.02334 12.65452 2.57484 0.004575 0.006542 0.008521 7.02985 0.36877 3.32430 -0.002555 0.040545 0.015911 7.87369 0.49606 4.43273 0.010106 -0.004931 0.008289 8.66929 12.90735 4.82969 -0.001081 -0.009006 0.001946 5.58093 1.73051 1.93757 -0.008814 0.006426 -0.004662 4.39296 2.45794 2.04463 -0.011538 0.007349 -0.010565 3.75217 2.86903 0.87836 0.000320 0.004240 0.017559 4.27766 2.54961 13.02605 -0.016387 0.008006 0.008131 5.46163 1.81853 12.94408 0.002753 -0.003722 0.014575 6.13277 1.41649 0.69406 0.012108 -0.012210 0.007318 12.05500 6.88526 10.89411 -0.005037 -0.000336 0.001459 3.41105 8.48549 1.82293 -0.016084 -0.012525 -0.011873 6.18662 2.15031 8.78618 0.006438 -0.001893 0.001276 8.40316 7.44432 12.30333 -0.002474 0.002014 0.003793 13.39525 13.01196 4.36747 0.000724 -0.001028 0.006347 12.28222 1.05129 10.85418 -0.010268 -0.002037 -0.007104 6.71959 5.62917 4.86982 -0.004857 0.009740 -0.004594 3.76512 9.66659 9.44070 0.005833 0.000384 0.003721 12.04479 5.03383 7.29664 -0.017917 0.015440 -0.002593 9.31204 10.57954 4.64297 -0.009070 0.009156 0.009397 3.78319 11.09582 6.69534 0.003843 0.011227 0.008240 12.17497 4.86937 12.05382 -0.005305 0.005768 -0.002622 12.52514 8.98656 10.01310 0.007087 -0.019776 0.010004 3.10326 6.24078 2.43829 -0.000152 -0.001988 -0.008150 3.32063 10.48921 0.59863 0.011483 0.003015 -0.001390 12.25700 11.47008 12.56213 0.007143 0.007635 -0.006330 7.76476 1.04933 10.13481 -0.006056 0.008139 0.001988 4.79193 3.82188 7.93125 0.014581 0.005417 0.013932 9.76658 5.74872 13.21796 -0.020195 0.006403 -0.013616 6.48612 8.42034 11.34288 0.013245 -0.009255 0.001928 10.93658 2.77496 2.61162 0.002456 0.005007 0.030366 11.95122 11.28257 5.01912 0.009887 -0.008574 -0.010058 1.50610 1.27188 4.54654 0.000296 -0.007888 -0.002116 10.34673 13.31481 10.26071 -0.001198 0.007180 0.005198 2.25379 3.71813 10.98010 0.048458 0.014491 0.044178 1.23302 1.01086 10.79304 -0.005057 -0.002270 0.005678 4.71095 4.42709 5.08803 -0.023556 -0.027545 -0.011920 8.18332 7.43938 4.84420 -0.000459 -0.002391 -0.004373 2.02468 8.10093 9.11054 -0.006456 -0.001646 0.005878 5.93480 10.60107 9.34472 0.004720 0.008172 0.006620 6.20025 1.44052 3.13941 0.011533 -0.006020 0.002679 10.51867 5.65477 8.96833 -0.009112 -0.005646 -0.007749 13.05410 4.90913 5.17591 -0.025688 0.019899 0.012106 8.77970 10.87852 6.91003 -0.020578 0.022981 0.033681 10.24065 9.69206 2.69122 0.012783 0.001521 -0.055743 1.34405 9.91441 11.85327 0.001087 -0.005867 0.003924 1.04555 5.26489 0.46976 -0.007320 0.002173 -0.006646 5.23121 10.35815 2.39193 0.015411 0.003753 0.001318 5.38440 11.62572 4.52464 -0.001062 0.002183 0.003631 2.21208 9.21546 6.17102 0.009703 0.006431 -0.022536 2.07339 7.93753 4.03857 -0.002076 -0.003704 0.002672 6.49585 11.56390 6.66794 0.002665 -0.007294 0.004209 7.51889 0.08889 7.66995 0.001437 0.000120 -0.000033 3.60927 1.73057 8.45656 0.006711 -0.004232 -0.007829 2.58003 13.14981 7.45885 0.000700 0.002379 0.005744 5.36790 6.19223 9.63659 0.010725 0.002779 0.005591 8.94115 3.30288 11.80449 -0.002275 -0.000104 0.003708 10.29224 7.69391 0.77834 -0.000792 0.015795 -0.006882 12.03755 9.43034 0.84577 0.001020 0.003172 -0.019842 10.14196 11.48643 10.97874 0.005520 -0.012612 -0.006046 8.39959 9.74137 10.87558 0.015403 -0.004147 0.013842 1.24934 11.84086 0.08727 -0.008170 0.000512 -0.006512 1.81013 12.53634 2.41136 0.027355 -0.004633 -0.017290 11.08114 13.07037 3.23702 -0.009013 0.005319 -0.007975 10.51556 12.27578 0.96440 0.006740 0.003449 -0.011102 1.47935 1.83702 7.56989 -0.005045 -0.006658 0.004162 10.92291 12.22107 7.66948 0.021209 0.013573 -0.005715 9.80934 1.11289 11.87423 -0.008504 0.000195 0.011368 9.16141 1.89340 0.71547 0.000048 0.000882 0.011242 13.28736 2.68688 1.64938 -0.015218 -0.003822 -0.001627 0.48666 1.85429 12.82045 0.006504 -0.001277 0.018195 8.97462 4.06613 1.16479 0.004866 -0.003142 0.022908 7.05690 5.24425 2.20983 0.001419 -0.007164 0.002679 8.49327 4.14184 6.11225 -0.008419 0.000853 -0.026404 10.39709 2.90375 5.05578 -0.009398 0.010757 0.000413 7.26537 9.10358 7.18516 -0.012161 -0.006905 0.000914 3.14532 6.15367 7.13104 -0.002195 0.002540 -0.002312 1.12247 10.14210 9.24000 -0.004106 -0.000955 -0.004703 13.42916 12.13619 9.88659 -0.000735 0.001799 -0.001915 3.59288 0.33229 11.48465 -0.012542 -0.012193 -0.005235 4.76020 11.68205 10.98016 -0.005204 -0.000117 0.005621 13.23242 3.36615 11.17297 -0.000789 0.002062 0.008684 11.51268 3.42404 9.37829 -0.015534 -0.002527 0.004652 1.17581 5.01419 6.87968 0.002937 -0.002147 -0.011358 2.91333 4.40361 8.53251 0.000932 -0.003237 -0.000561 11.82710 7.29252 3.68639 -0.002903 0.001113 0.003708 9.73529 8.42145 8.18884 0.000675 0.003502 -0.000153 7.79647 10.64558 2.43009 -0.000597 0.001779 0.000170 6.36639 12.53966 1.71433 -0.007542 0.005453 -0.000952 7.86010 1.43292 4.98568 0.000579 0.003086 0.000244 9.30233 12.99982 5.71085 -0.012015 -0.001282 -0.024115 4.00573 2.70469 3.03477 0.003344 0.002152 -0.018355 2.83297 3.45144 0.95565 -0.005194 0.007167 -0.002744 5.87991 1.54078 11.97686 -0.000761 -0.003478 -0.007100 7.06897 0.86610 0.61842 0.015964 -0.007321 -0.007631 11.26837 6.63260 10.28654 0.014960 0.003701 0.017655 3.75930 2.87482 12.12693 -0.015586 0.004160 -0.007166 ----------------------------------------------------------------------------------- total drift: -0.033368 -0.063878 0.000997 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4255621524 eV energy without entropy= -1428.4727575060 energy(sigma->0) = -1428.44129394 d Force = 0.9811808E-04[ 0.311E-04, 0.165E-03] d Energy = 0.1076461E-03-0.953E-05 d Force = 0.1827934E+00[ 0.183E+00, 0.183E+00] d Ewald = 0.1827935E+00-0.614E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5857027E-03 (-0.1305121E-01) number of electron 692.0000043 magnetization augmentation part 29.5257248 magnetization free energy = -0.142842615051E+04 energy without entropy= -0.142847329085E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2208447E-03 (-0.2851986E-03) number of electron 692.0000043 magnetization augmentation part 29.5263895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9706 0.9706 free energy = -0.142842637135E+04 energy without entropy= -0.142847352504E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1109939E-04 (-0.8184312E-05) number of electron 692.0000043 magnetization augmentation part 29.5261435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 1.0043 1.9279 free energy = -0.142842636025E+04 energy without entropy= -0.142847353352E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 4) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.2923261E-06 (-0.3695801E-05) number of electron 692.0000043 magnetization augmentation part 29.5261435 magnetization free energy = -0.142842636055E+04 energy without entropy= -0.142847347341E+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 -57.1019 2 -55.1897 3 -55.2090 4 -57.1256 5 -55.0492 6 -55.2546 7 -55.2714 8 -55.1566 9 -57.1928 10 -57.2157 11 -55.3064 12 -54.3903 13 -54.2737 14 -55.8249 15 -54.3322 16 -54.4452 17 -55.6369 18 -54.2213 19 -54.3168 20 -55.3626 21 -54.3725 22 -54.2093 23 -57.3825 24 -55.4918 25 -55.4883 26 -57.4263 27 -55.3915 28 -55.4976 29 -55.4626 30 -55.3110 31 -57.3576 32 -57.4052 33 -55.2713 34 -54.0730 35 -54.0272 36 -55.3796 37 -53.8283 38 -54.0971 39 -55.5285 40 -54.0946 41 -54.2560 42 -55.1970 43 -54.2244 44 -54.0845 45 -57.2608 46 -55.2875 47 -55.3673 48 -57.2525 49 -55.2381 50 -55.4398 51 -55.2075 52 -55.1576 53 -56.9004 54 -57.4495 55 -55.3216 56 -54.1587 57 -54.2505 58 -55.6573 59 -54.1368 60 -54.2276 61 -55.9374 62 -54.3473 63 -54.5201 64 -55.3609 65 -54.6306 66 -54.4688 67 -57.1754 68 -55.3527 69 -55.3555 70 -57.2434 71 -55.1972 72 -55.2996 73 -55.3452 74 -55.2760 75 -57.2876 76 -57.1393 77 -55.2738 78 -54.1366 79 -54.1902 80 -55.7163 81 -54.0991 82 -54.1501 83 -56.4137 84 -54.9838 85 -54.9818 86 -55.9994 87 -55.1437 88 -54.5832 89 -57.8325 90 -55.5600 91 -55.5632 92 -57.6704 93 -55.3721 94 -55.3993 95 -55.3802 96 -55.3632 97 -57.3034 98 -57.2479 99 -55.3984 100 -54.4979 101 -54.3850 102 -55.8110 103 -54.2647 104 -54.4773 105 -55.4015 106 -53.7335 107 -53.7977 108 -53.5937 109 -53.9283 110 -53.9898 111 -70.2252 112 -70.5683 113 -70.8714 114 -70.8298 115 -70.6478 116 -70.5359 117 -70.5583 118 -70.6609 119 -71.1486 120 -70.7561 121 -77.2306 122 -75.7993 123 -75.7711 124 -75.8968 125 -75.9587 126 -76.8102 127 -76.0573 128 -76.1506 129 -76.1027 130 -76.1112 131 -77.2728 132 -76.0466 133 -75.8924 134 -75.4914 135 -75.7190 136 -77.1583 137 -75.8064 138 -75.9804 139 -75.9759 140 -75.8502 141 -77.0727 142 -76.6579 143 -76.3949 144 -76.0193 145 -75.9394 146 -37.9158 147 -38.0632 148 -37.5831 149 -37.5908 150 -37.7131 151 -37.7251 152 -37.4497 153 -37.4692 154 -37.7133 155 -37.6163 156 -38.3676 157 -38.1767 158 -37.2373 159 -37.3692 160 -36.9103 161 -37.2344 162 -37.2909 163 -37.3833 164 -37.5424 165 -37.3945 166 -38.2496 167 -38.0774 168 -37.2087 169 -37.6809 170 -37.3699 171 -37.4011 172 -37.5880 173 -37.6868 174 -37.9985 175 -37.8306 176 -38.1358 177 -38.2276 178 -37.2383 179 -37.6418 180 -37.3293 181 -37.1650 182 -37.8349 183 -38.0696 184 -38.1454 185 -37.7079 186 -38.2933 187 -38.3295 188 -37.6608 189 -37.7038 190 -37.5564 191 -37.7728 192 -36.8281 193 -36.9908 194 -37.2979 195 -37.5278 196 -39.8072 197 -36.7699 E-fermi : -0.3341 XC(G=0): -7.3923 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9523 2.00000 2 -22.6467 2.00000 3 -22.6442 2.00000 4 -22.6214 2.00000 5 -22.5907 2.00000 6 -22.5361 2.00000 7 -22.5121 2.00000 8 -22.4972 2.00000 9 -22.4201 2.00000 10 -22.4054 2.00000 11 -22.3629 2.00000 12 -22.3569 2.00000 13 -22.3165 2.00000 14 -22.2479 2.00000 15 -22.1795 2.00000 16 -22.0625 2.00000 17 -22.0430 2.00000 18 -21.9354 2.00000 19 -21.8826 2.00000 20 -21.8492 2.00000 21 -21.8452 2.00000 22 -21.8179 2.00000 23 -21.7641 2.00000 24 -21.6950 2.00000 25 -21.4600 2.00000 26 -20.2438 2.00000 27 -19.9200 2.00000 28 -19.8521 2.00000 29 -19.8403 2.00000 30 -19.7600 2.00000 31 -19.7230 2.00000 32 -19.6941 2.00000 33 -19.6698 2.00000 34 -19.6245 2.00000 35 -19.3381 2.00000 36 -18.1278 2.00000 37 -18.0658 2.00000 38 -17.9495 2.00000 39 -17.9000 2.00000 40 -17.7111 2.00000 41 -17.2443 2.00000 42 -17.0975 2.00000 43 -17.0789 2.00000 44 -16.9346 2.00000 45 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11.34279 -0.002864 0.009958 -0.002306 10.93688 2.77520 2.61245 0.001085 0.000799 0.015913 11.95181 11.28226 5.01857 0.005078 -0.012414 -0.009651 1.50638 1.27169 4.54608 0.008199 0.000047 -0.006814 10.34662 13.31515 10.26072 -0.006157 0.003181 0.006138 2.25418 3.71835 10.98037 0.019386 0.011063 0.006126 1.23273 1.01092 10.79372 -0.004331 -0.007017 0.000331 4.71083 4.42682 5.08756 -0.014507 -0.009946 -0.003760 8.18329 7.43904 4.84378 -0.004790 -0.000384 0.000419 2.02438 8.10101 9.11086 -0.004595 -0.003659 0.004039 5.93439 10.60125 9.34503 0.000794 -0.000158 0.001893 6.20019 1.44062 3.13943 0.006262 0.001249 -0.002180 10.51840 5.65381 8.96778 -0.007288 0.000162 -0.005172 13.05352 4.90962 5.17515 0.009197 -0.008803 -0.015779 8.77965 10.87850 6.91067 -0.012264 0.012461 0.018635 10.24052 9.69270 2.69085 0.010075 -0.003137 -0.014679 1.34364 9.91389 11.85317 0.003172 -0.002934 0.004181 1.04553 5.26503 0.46976 -0.006508 0.000493 -0.005141 5.23136 10.35788 2.39226 0.014404 0.003653 0.003322 5.38424 11.62589 4.52511 -0.001033 -0.000139 0.001081 2.21212 9.21603 6.17101 0.008764 0.005254 -0.021624 2.07341 7.93752 4.03863 -0.000806 -0.000876 0.005412 6.49555 11.56380 6.66819 0.004311 -0.006348 0.004924 7.51882 0.08894 7.67007 0.004143 0.000713 0.000523 3.60958 1.73081 8.45652 0.002871 -0.001949 -0.006280 2.58012 13.15001 7.45911 -0.004023 0.001343 0.006062 5.36811 6.19227 9.63650 0.011079 0.002925 0.005993 8.94103 3.30325 11.80484 -0.000501 -0.001748 0.004526 10.29238 7.69462 0.77822 -0.001641 0.006778 -0.000108 12.03773 9.43054 0.84500 0.005141 0.001765 -0.014824 10.14194 11.48591 10.97824 0.005225 -0.004063 -0.013670 8.39976 9.74112 10.87566 0.006094 -0.002596 0.004545 1.24923 11.84044 0.08608 -0.008766 0.002295 -0.004305 1.81027 12.53616 2.41062 0.025961 -0.005532 -0.021013 11.08173 13.07044 3.23632 -0.006797 0.003692 -0.012168 10.51580 12.27563 0.96337 0.014004 0.005398 -0.007135 1.47944 1.83689 7.56999 -0.009317 -0.009905 0.003744 10.92334 12.22127 7.66938 0.019686 0.012443 -0.006273 9.80959 1.11303 11.87479 -0.008358 0.000215 0.012438 9.16143 1.89362 0.71640 0.003401 -0.000077 0.007842 13.28700 2.68709 1.65024 -0.013410 -0.004332 -0.002097 0.48639 1.85407 12.82100 0.008830 -0.000221 0.020693 8.97503 4.06581 1.16551 0.004029 -0.001154 0.011479 7.05726 5.24372 2.20979 -0.007675 -0.000133 -0.003906 8.49259 4.14208 6.11185 -0.009059 0.001441 -0.010911 10.39662 2.90427 5.05622 -0.000893 0.004842 0.008881 7.26505 9.10350 7.18526 -0.012417 -0.007642 0.000161 3.14515 6.15383 7.13095 -0.000429 0.002992 -0.002645 1.12242 10.14237 9.23993 -0.005472 -0.003880 -0.006022 13.42917 12.13644 9.88656 -0.002457 0.000670 -0.002459 3.59263 0.33233 11.48469 -0.010881 -0.010293 -0.003463 4.75994 11.68208 10.98045 -0.002423 0.000032 0.006524 13.23289 3.36597 11.17329 -0.002746 0.003986 0.012296 11.51286 3.42377 9.37859 -0.013309 -0.001682 0.004601 1.17559 5.01396 6.87962 0.000992 -0.005771 -0.004703 2.91329 4.40334 8.53234 -0.000002 -0.002311 -0.001606 11.82656 7.29306 3.68640 -0.000704 -0.000877 0.001472 9.73562 8.42112 8.18876 -0.000858 0.003549 0.002516 7.79617 10.64612 2.43003 0.000461 -0.004270 -0.000960 6.36638 12.54015 1.71482 -0.008837 0.002335 -0.004337 7.86058 1.43275 4.98599 -0.000163 0.009169 0.003415 9.30247 12.99946 5.71052 -0.008620 0.001870 -0.017030 4.00594 2.70475 3.03439 0.002482 0.003089 -0.012410 2.83297 3.45174 0.95547 -0.004000 0.006294 0.000527 5.87946 1.54083 11.97672 -0.001241 -0.002947 -0.003025 7.06887 0.86626 0.61824 0.015621 -0.007199 -0.007731 11.26797 6.63257 10.28666 0.011623 0.002464 0.014442 3.75916 2.87457 12.12688 -0.019603 0.006848 -0.010547 ----------------------------------------------------------------------------------- total drift: -0.042685 -0.057373 0.009327 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4263605458 eV energy without entropy= -1428.4734734062 energy(sigma->0) = -1428.44206483 d Force = 0.7717950E-03[ 0.525E-03, 0.102E-02] d Energy = 0.7983934E-03-0.266E-04 d Force = 0.8902985E+00[ 0.890E+00, 0.891E+00] d Ewald = 0.8902994E+00-0.861E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000798 1 .order -0.000772 -0.001018 -0.000525 (g-gl).g = 0.404E-02 g.g = 0.405E-02 gl.gl = 0.347E-02 g(Force) = 0.405E-02 g(Stress)= 0.000E+00 ortho = 0.199E-03 gamma = 1.16533 trial = 0.23780 opt step = 0.49103 (harmonic = 0.49103) maximal distance =0.00195856 next E = -1428.426614 (d E = -0.00105) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1092527E-03 (-0.1488501E-01) number of electron 692.0000044 magnetization augmentation part 29.5257909 magnetization free energy = -0.142842646951E+04 energy without entropy= -0.142847359901E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2600666E-03 (-0.3330358E-03) number of electron 692.0000044 magnetization augmentation part 29.5265933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9443 0.9443 free energy = -0.142842672957E+04 energy without entropy= -0.142847382512E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1320347E-04 (-0.9213429E-05) number of electron 692.0000044 magnetization augmentation part 29.5263088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4420 0.9961 1.8879 free energy = -0.142842671637E+04 energy without entropy= -0.142847385195E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 4) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.1628141E-06 (-0.4498755E-05) number of electron 692.0000044 magnetization augmentation part 29.5263088 magnetization free energy = -0.142842671621E+04 energy without entropy= -0.142847377202E+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 -57.1028 2 -55.1897 3 -55.2092 4 -57.1266 5 -55.0491 6 -55.2546 7 -55.2714 8 -55.1565 9 -57.1929 10 -57.2165 11 -55.3070 12 -54.3908 13 -54.2741 14 -55.8246 15 -54.3323 16 -54.4458 17 -55.6361 18 -54.2207 19 -54.3159 20 -55.3618 21 -54.3718 22 -54.2088 23 -57.3824 24 -55.4915 25 -55.4882 26 -57.4262 27 -55.3913 28 -55.4972 29 -55.4624 30 -55.3107 31 -57.3576 32 -57.4051 33 -55.2710 34 -54.0725 35 -54.0275 36 -55.3799 37 -53.8285 38 -54.0966 39 -55.5281 40 -54.0944 41 -54.2562 42 -55.1972 43 -54.2245 44 -54.0847 45 -57.2617 46 -55.2880 47 -55.3676 48 -57.2534 49 -55.2387 50 -55.4402 51 -55.2079 52 -55.1580 53 -56.9011 54 -57.4502 55 -55.3221 56 -54.1591 57 -54.2511 58 -55.6569 59 -54.1371 60 -54.2278 61 -55.9366 62 -54.3463 63 -54.5186 64 -55.3598 65 -54.6291 66 -54.4673 67 -57.1750 68 -55.3539 69 -55.3567 70 -57.2436 71 -55.1980 72 -55.3007 73 -55.3463 74 -55.2770 75 -57.2887 76 -57.1391 77 -55.2743 78 -54.1370 79 -54.1904 80 -55.7161 81 -54.0991 82 -54.1501 83 -56.4135 84 -54.9855 85 -54.9821 86 -55.9997 87 -55.1442 88 -54.5841 89 -57.8313 90 -55.5596 91 -55.5626 92 -57.6727 93 -55.3714 94 -55.3998 95 -55.3805 96 -55.3627 97 -57.3033 98 -57.2479 99 -55.3971 100 -54.4966 101 -54.3836 102 -55.8107 103 -54.2633 104 -54.4758 105 -55.4017 106 -53.7333 107 -53.7976 108 -53.5934 109 -53.9284 110 -53.9901 111 -70.2251 112 -70.5683 113 -70.8690 114 -70.8269 115 -70.6482 116 -70.5364 117 -70.5579 118 -70.6612 119 -71.1478 120 -70.7563 121 -77.2304 122 -75.8011 123 -75.7725 124 -75.8967 125 -75.9601 126 -76.8103 127 -76.0583 128 -76.1518 129 -76.1045 130 -76.1133 131 -77.2723 132 -76.0474 133 -75.8938 134 -75.4916 135 -75.7156 136 -77.1584 137 -75.8046 138 -75.9803 139 -75.9772 140 -75.8487 141 -77.0744 142 -76.6555 143 -76.4019 144 -76.0177 145 -75.9377 146 -37.9160 147 -38.0631 148 -37.5818 149 -37.5904 150 -37.7135 151 -37.7240 152 -37.4489 153 -37.4693 154 -37.7140 155 -37.6172 156 -38.3678 157 -38.1772 158 -37.2400 159 -37.3711 160 -36.9135 161 -37.2378 162 -37.2905 163 -37.3817 164 -37.5400 165 -37.3922 166 -38.2477 167 -38.0773 168 -37.2080 169 -37.6805 170 -37.3709 171 -37.4004 172 -37.5905 173 -37.6892 174 -38.0012 175 -37.8335 176 -38.1356 177 -38.2274 178 -37.2396 179 -37.6424 180 -37.3300 181 -37.1655 182 -37.8374 183 -38.0681 184 -38.1433 185 -37.7089 186 -38.2936 187 -38.3294 188 -37.6609 189 -37.7031 190 -37.5568 191 -37.7736 192 -36.8292 193 -36.9905 194 -37.2966 195 -37.5277 196 -39.8085 197 -36.7713 E-fermi : -0.3343 XC(G=0): -7.3923 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9542 2.00000 2 -22.6465 2.00000 3 -22.6435 2.00000 4 -22.6201 2.00000 5 -22.5921 2.00000 6 -22.5397 2.00000 7 -22.5150 2.00000 8 -22.4943 2.00000 9 -22.4289 2.00000 10 -22.4052 2.00000 11 -22.3617 2.00000 12 -22.3578 2.00000 13 -22.3161 2.00000 14 -22.2472 2.00000 15 -22.1821 2.00000 16 -22.0659 2.00000 17 -22.0487 2.00000 18 -21.9291 2.00000 19 -21.8850 2.00000 20 -21.8506 2.00000 21 -21.8441 2.00000 22 -21.8144 2.00000 23 -21.7649 2.00000 24 -21.6985 2.00000 25 -21.4492 2.00000 26 -20.2454 2.00000 27 -19.9186 2.00000 28 -19.8514 2.00000 29 -19.8382 2.00000 30 -19.7599 2.00000 31 -19.7230 2.00000 32 -19.6942 2.00000 33 -19.6690 2.00000 34 -19.6240 2.00000 35 -19.3380 2.00000 36 -18.1280 2.00000 37 -18.0653 2.00000 38 -17.9484 2.00000 39 -17.9004 2.00000 40 -17.7104 2.00000 41 -17.2444 2.00000 42 -17.0971 2.00000 43 -17.0784 2.00000 44 -16.9340 2.00000 45 -16.8640 2.00000 46 -16.8107 2.00000 47 -16.7281 2.00000 48 -16.6508 2.00000 49 -16.5507 2.00000 50 -16.3527 2.00000 51 -15.9811 2.00000 52 -15.9152 2.00000 53 -15.8244 2.00000 54 -15.7153 2.00000 55 -15.5792 2.00000 56 -15.3319 2.00000 57 -15.2390 2.00000 58 -15.2154 2.00000 59 -15.0366 2.00000 60 -14.9703 2.00000 61 -14.9538 2.00000 62 -14.7419 2.00000 63 -14.7079 2.00000 64 -14.6814 2.00000 65 -14.3857 2.00000 66 -14.2925 2.00000 67 -14.2583 2.00000 68 -14.1850 2.00000 69 -14.1549 2.00000 70 -14.1343 2.00000 71 -14.0455 2.00000 72 -13.9988 2.00000 73 -13.9496 2.00000 74 -13.9325 2.00000 75 -13.8818 2.00000 76 -13.8239 2.00000 77 -13.6643 2.00000 78 -13.5887 2.00000 79 -13.4433 2.00000 80 -13.3340 2.00000 81 -13.0038 2.00000 82 -12.8761 2.00000 83 -12.8462 2.00000 84 -12.7513 2.00000 85 -12.6194 2.00000 86 -12.5292 2.00000 87 -12.5168 2.00000 88 -12.4601 2.00000 89 -12.4051 2.00000 90 -12.2434 2.00000 91 -12.1337 2.00000 92 -11.9668 2.00000 93 -11.9320 2.00000 94 -11.7010 2.00000 95 -11.6742 2.00000 96 -11.5785 2.00000 97 -11.4213 2.00000 98 -11.4050 2.00000 99 -11.2728 2.00000 100 -11.1744 2.00000 101 -11.1419 2.00000 102 -11.0254 2.00000 103 -11.0007 2.00000 104 -10.9585 2.00000 105 -10.9358 2.00000 106 -10.8624 2.00000 107 -10.7976 2.00000 108 -10.6481 2.00000 109 -10.6090 2.00000 110 -10.5225 2.00000 111 -10.5015 2.00000 112 -10.4892 2.00000 113 -10.3743 2.00000 114 -10.3328 2.00000 115 -10.2921 2.00000 116 -10.2309 2.00000 117 -10.2216 2.00000 118 -10.1571 2.00000 119 -10.1392 2.00000 120 -10.0594 2.00000 121 -10.0074 2.00000 122 -9.9620 2.00000 123 -9.8726 2.00000 124 -9.7529 2.00000 125 -9.6664 2.00000 126 -9.5260 2.00000 127 -9.4233 2.00000 128 -9.3773 2.00000 129 -9.2765 2.00000 130 -9.1692 2.00000 131 -9.1351 2.00000 132 -9.0737 2.00000 133 -9.0539 2.00000 134 -9.0013 2.00000 135 -8.9075 2.00000 136 -8.8152 2.00000 137 -8.7772 2.00000 138 -8.7566 2.00000 139 -8.7356 2.00000 140 -8.6614 2.00000 141 -8.6517 2.00000 142 -8.4229 2.00000 143 -8.3592 2.00000 144 -8.3036 2.00000 145 -8.2399 2.00000 146 -8.1002 2.00000 147 -8.0651 2.00000 148 -8.0399 2.00000 149 -7.9735 2.00000 150 -7.8677 2.00000 151 -7.8237 2.00000 152 -7.8073 2.00000 153 -7.7577 2.00000 154 -7.7489 2.00000 155 -7.6773 2.00000 156 -7.6338 2.00000 157 -7.5892 2.00000 158 -7.5322 2.00000 159 -7.4889 2.00000 160 -7.3841 2.00000 161 -7.3455 2.00000 162 -7.3017 2.00000 163 -7.2560 2.00000 164 -7.1695 2.00000 165 -7.1528 2.00000 166 -7.1135 2.00000 167 -7.1005 2.00000 168 -7.0780 2.00000 169 -7.0756 2.00000 170 -7.0622 2.00000 171 -7.0087 2.00000 172 -6.9872 2.00000 173 -6.9775 2.00000 174 -6.9644 2.00000 175 -6.9203 2.00000 176 -6.8877 2.00000 177 -6.8693 2.00000 178 -6.8477 2.00000 179 -6.8120 2.00000 180 -6.7797 2.00000 181 -6.7664 2.00000 182 -6.7524 2.00000 183 -6.7032 2.00000 184 -6.6954 2.00000 185 -6.6428 2.00000 186 -6.6393 2.00000 187 -6.6155 2.00000 188 -6.5923 2.00000 189 -6.5425 2.00000 190 -6.5296 2.00000 191 -6.4748 2.00000 192 -6.4323 2.00000 193 -6.4135 2.00000 194 -6.3905 2.00000 195 -6.3532 2.00000 196 -6.3329 2.00000 197 -6.3302 2.00000 198 -6.3114 2.00000 199 -6.2914 2.00000 200 -6.2463 2.00000 201 -6.2280 2.00000 202 -6.1838 2.00000 203 -6.1498 2.00000 204 -6.1346 2.00000 205 -6.1025 2.00000 206 -6.0788 2.00000 207 -6.0644 2.00000 208 -6.0534 2.00000 209 -6.0086 2.00000 210 -5.9882 2.00000 211 -5.9617 2.00000 212 -5.9500 2.00000 213 -5.9054 2.00000 214 -5.8977 2.00000 215 -5.8728 2.00000 216 -5.8631 2.00000 217 -5.8443 2.00000 218 -5.8201 2.00000 219 -5.8107 2.00000 220 -5.7791 2.00000 221 -5.7555 2.00000 222 -5.7261 2.00000 223 -5.7112 2.00000 224 -5.6652 2.00000 225 -5.6439 2.00000 226 -5.6387 2.00000 227 -5.5928 2.00000 228 -5.5706 2.00000 229 -5.5284 2.00000 230 -5.5055 2.00000 231 -5.4870 2.00000 232 -5.4699 2.00000 233 -5.4670 2.00000 234 -5.4183 2.00000 235 -5.4062 2.00000 236 -5.3503 2.00000 237 -5.3279 2.00000 238 -5.3072 2.00000 239 -5.2791 2.00000 240 -5.2613 2.00000 241 -5.2370 2.00000 242 -5.2068 2.00000 243 -5.1884 2.00000 244 -5.1590 2.00000 245 -5.1368 2.00000 246 -5.1220 2.00000 247 -5.0726 2.00000 248 -5.0555 2.00000 249 -5.0464 2.00000 250 -5.0313 2.00000 251 -5.0083 2.00000 252 -4.9614 2.00000 253 -4.9291 2.00000 254 -4.9197 2.00000 255 -4.8880 2.00000 256 -4.8664 2.00000 257 -4.8030 2.00000 258 -4.7907 2.00000 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3820.92878 45.21065 -3044.89944 -199.32844 2248.83473 1090.61545 Hartree 5980.14848 9618.16409 6481.05681 -320.17961 1144.78978 190.79213 E(xc) -2773.18488 -2775.10746 -2773.04169 0.98554 5.77615 4.84032 Local -10796.79886-18393.81550-12134.47355 546.14117 -3322.23140 -1202.73160 n-local -1260.77271 -1259.55798 -1258.71100 -8.07578 -0.24119 -5.08832 augment 136.99481 139.29099 140.72706 -0.37270 2.29521 0.25506 Kinetic 11612.24628 11708.40278 11670.68456 -17.96119 -79.13046 -74.84019 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.4781145 -12.5948962 -13.8397135 1.2089943 0.0928222 3.8428559 in kB -11.5135115 -8.2967463 -9.1167557 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5711254E-03 (-0.1698409E-01) number of electron 692.0000044 magnetization augmentation part 29.5252442 magnetization free energy = -0.142842728749E+04 energy without entropy= -0.142847427748E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2859522E-03 (-0.3718664E-03) number of electron 692.0000044 magnetization augmentation part 29.5260165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9547 0.9547 free energy = -0.142842757345E+04 energy without entropy= -0.142847455261E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1802783E-04 (-0.1098729E-04) number of electron 692.0000044 magnetization augmentation part 29.5255361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4378 0.9814 1.8942 free energy = -0.142842755542E+04 energy without entropy= -0.142847456426E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 4) 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-74.93951 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.4685639 -12.6610155 -13.9891772 1.2702834 0.0221524 3.8922502 in kB -11.5072201 -8.3403016 -9.2152132 0.8367849 0.0145927 2.5639761 external PRESSURE = -9.6875783 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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4.04016 6.77152 7.14820 -0.009284 0.000914 0.004332 3.16388 8.49976 8.90297 -0.001470 0.002451 0.001209 5.12225 9.75928 9.00816 0.004630 -0.003394 -0.003652 3.05987 10.79093 9.97054 -0.002940 -0.000139 0.003217 1.69679 10.94474 9.69574 -0.005569 0.005277 0.005352 1.02776 12.11392 10.04626 -0.001229 0.007014 0.004665 1.73192 13.19335 10.58750 0.001994 0.003813 0.006661 3.06245 12.99889 10.97292 -0.001007 -0.001342 0.002268 3.71916 11.80144 10.69141 -0.000792 -0.000514 0.005260 1.49279 3.64421 10.00990 0.020166 0.003081 0.005199 0.09368 3.06607 10.16417 0.000947 0.009148 -0.013396 12.56940 3.59193 9.17676 -0.017504 -0.007129 0.002643 12.96580 4.30560 8.09799 0.008788 -0.002348 0.004897 0.90359 4.53232 7.81954 -0.003466 0.005079 -0.007780 1.86033 4.18747 8.71096 0.000490 -0.012247 0.013014 11.07482 5.86552 7.89117 -0.009781 -0.010016 -0.005834 10.87131 6.99624 6.98210 0.001715 -0.001969 -0.006982 11.51682 6.71470 5.76912 -0.001095 -0.004791 0.005152 12.30200 5.46982 5.95222 0.006391 -0.010017 -0.014507 11.39332 7.54190 4.65631 -0.002778 0.000850 -0.009673 10.63542 8.68696 4.87467 -0.003886 0.003499 0.003646 10.11320 9.01614 6.12771 -0.005652 0.008730 -0.019098 10.18840 8.17784 7.22680 0.000855 -0.003541 0.010917 9.33602 10.26310 6.00580 -0.004081 0.014172 0.005512 10.10151 9.67153 3.89851 -0.010437 0.013549 0.001933 8.61836 11.69781 4.12549 -0.007687 -0.009320 0.006354 7.81976 11.58495 2.98354 -0.003635 0.007360 0.001465 7.02364 12.65534 2.57621 0.001535 0.012591 0.007200 7.02973 0.37061 3.32502 0.015811 -0.014380 0.010819 7.87392 0.49632 4.43326 0.009044 0.005586 0.008998 8.66921 12.90724 4.82961 -0.001258 -0.004392 0.000581 5.58077 1.73022 1.93720 -0.000106 0.010359 0.000932 4.39336 2.45821 2.04395 -0.013583 0.005388 0.002557 3.75204 2.86967 0.87886 -0.012210 0.009008 -0.012642 4.27653 2.54980 13.02633 0.002226 -0.000840 0.000245 5.46075 1.81869 12.94434 0.003585 -0.005548 -0.000519 6.13272 1.41654 0.69389 0.005174 -0.010926 -0.002141 12.05352 6.88509 10.89433 0.001818 -0.006293 0.010857 3.41213 8.48422 1.82215 -0.008781 0.016037 0.012354 6.18753 2.15083 8.78594 -0.003085 0.004334 0.000824 8.40265 7.44458 12.30428 -0.004319 0.008470 -0.000365 13.39648 13.01133 4.36612 0.002721 0.000073 -0.010402 12.28182 1.05128 10.85473 0.002956 0.011533 0.006431 6.71825 5.62975 4.86895 -0.005181 0.000797 -0.004046 3.76485 9.66615 9.44207 -0.005891 -0.007446 -0.002119 12.04389 5.03341 7.29556 0.023590 -0.018913 -0.011876 9.31205 10.57956 4.64432 -0.001323 0.001230 0.000441 3.78332 11.09589 6.69665 0.001809 0.004226 -0.009750 12.17349 4.86890 12.05373 -0.007562 0.004164 -0.002800 12.52389 8.98486 10.01120 0.007489 -0.001400 0.002096 3.10400 6.24078 2.43922 -0.004289 -0.013841 -0.006328 3.32128 10.48859 0.59770 0.012529 -0.002887 0.003486 12.25820 11.47025 12.55898 -0.009559 -0.006929 -0.006073 7.76446 1.04964 10.13600 -0.001436 0.001043 0.002481 4.79212 3.82165 7.93117 0.005023 0.016079 0.007269 9.76718 5.75016 13.21839 -0.001789 -0.009501 0.000414 6.48674 8.42097 11.34251 -0.003548 0.005963 -0.002238 10.93752 2.77566 2.61421 -0.002873 -0.003219 -0.004758 11.95309 11.28138 5.01728 0.005134 -0.006579 -0.004532 1.50720 1.27139 4.54493 0.005841 -0.001126 -0.002303 10.34625 13.31586 10.26084 -0.005200 0.000299 0.002680 2.25486 3.71893 10.98047 0.000781 0.005423 -0.015908 1.23209 1.01088 10.79509 -0.000397 -0.009032 -0.005126 4.71049 4.42639 5.08663 -0.010509 0.002889 0.002721 8.18310 7.43835 4.84296 0.003676 0.010669 0.000341 2.02372 8.10111 9.11156 -0.000865 -0.006473 0.001561 5.93347 10.60152 9.34563 0.001595 -0.004056 -0.001580 6.20007 1.44096 3.13938 0.000251 0.013889 0.001621 10.51773 5.65186 8.96658 -0.013849 0.002055 0.015077 13.05294 4.91012 5.17289 0.007682 -0.011450 -0.004289 8.77952 10.87848 6.91206 -0.008077 0.007112 0.008997 10.24035 9.69393 2.69045 0.008422 -0.007507 0.013081 1.34286 9.91278 11.85302 0.007055 0.002006 0.004555 1.04543 5.26530 0.46972 -0.005230 -0.005564 -0.001095 5.23186 10.35734 2.39302 0.009654 0.001704 0.009368 5.38388 11.62621 4.52609 0.005389 0.002308 -0.002961 2.21230 9.21728 6.17069 -0.002220 -0.000059 -0.008892 2.07345 7.93751 4.03886 -0.007423 -0.005300 0.007824 6.49501 11.56351 6.66879 0.000373 0.003105 0.009354 7.51878 0.08907 7.67035 0.005769 0.001082 0.001347 3.61020 1.73131 8.45636 -0.003679 0.002782 -0.002907 2.58017 13.15043 7.45975 -0.005512 0.000854 0.006772 5.36871 6.19239 9.63641 0.005280 0.008342 0.002733 8.94080 3.30398 11.80563 0.002268 -0.005129 0.005750 10.29262 7.69606 0.77808 -0.002802 -0.006309 0.009326 12.03824 9.43095 0.84325 0.009635 0.000455 -0.008927 10.14198 11.48490 10.97687 0.003856 0.004646 -0.023064 8.40007 9.74059 10.87575 -0.009292 -0.000993 -0.010557 1.24888 11.83961 0.08355 -0.004846 0.004405 -0.002963 1.81089 12.53570 2.40872 0.018126 -0.007333 -0.029392 11.08292 13.07062 3.23461 -0.003024 0.000998 -0.019196 10.51660 12.27543 0.96118 0.011973 0.007319 -0.006216 1.47945 1.83641 7.57025 -0.006720 -0.008057 0.002125 10.92449 12.22184 7.66908 0.001573 -0.001414 -0.006698 9.81001 1.11334 11.87617 -0.005216 0.001469 0.017010 9.16156 1.89405 0.71839 0.005048 -0.002176 0.002468 13.28607 2.68746 1.65200 -0.003841 -0.003394 0.001091 0.48598 1.85364 12.82249 0.014501 0.000935 0.023311 8.97594 4.06516 1.16701 0.002811 0.001044 0.003746 7.05776 5.24271 2.20954 -0.020072 0.009675 -0.013486 8.49101 4.14261 6.11110 -0.010320 0.002749 0.010491 10.39576 2.90533 5.05739 0.006928 -0.000872 0.019699 7.26421 9.10322 7.18547 -0.003692 -0.001822 -0.000750 3.14480 6.15420 7.13072 -0.002860 0.000283 -0.002926 1.12221 10.14284 9.23968 -0.002851 -0.001196 -0.003684 13.42915 12.13697 9.88647 -0.001936 -0.000281 -0.002273 3.59198 0.33230 11.48476 -0.005166 -0.003291 0.002370 4.75940 11.68214 10.98115 -0.000771 0.001029 0.007663 13.23380 3.36567 11.17420 0.001009 0.002147 -0.003509 11.51307 3.42320 9.37928 -0.013442 -0.001958 0.007185 1.17511 5.01335 6.87951 0.000464 -0.006710 -0.003367 2.91320 4.40276 8.53195 -0.010844 -0.002879 -0.001046 11.82547 7.29416 3.68640 0.003179 -0.004846 -0.001684 9.73628 8.42048 8.18866 -0.001982 0.002444 0.003614 7.79556 10.64709 2.42990 0.002336 -0.012481 -0.001042 6.36623 12.54118 1.71575 -0.002709 0.000086 0.001717 7.86159 1.43261 4.98673 -0.000224 0.011140 0.005188 9.30270 12.99876 5.70969 -0.001302 0.007537 -0.002239 4.00641 2.70495 3.03351 -0.002128 0.006547 0.002679 2.83294 3.45244 0.95514 -0.003524 0.005893 0.006293 5.87847 1.54092 11.97644 -0.003908 -0.001009 0.004800 7.06887 0.86651 0.61776 0.020972 -0.011008 -0.008266 11.26723 6.63251 10.28706 0.001563 -0.001984 0.006777 3.75853 2.87418 12.12657 -0.017135 0.005789 -0.000769 ----------------------------------------------------------------------------------- total drift: -0.045124 -0.051505 0.013809 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4275558943 eV energy without entropy= -1428.4744895358 energy(sigma->0) = -1428.44320044 d Force = 0.7881063E-03[ 0.499E-03, 0.108E-02] d Energy = 0.8396878E-03-0.516E-04 d Force = 0.2087825E+01[ 0.209E+01, 0.209E+01] d Ewald = 0.2087824E+01 0.123E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000840 1 .order -0.000788 -0.001077 -0.000499 (g-gl).g = 0.344E-02 g.g = 0.356E-02 gl.gl = 0.405E-02 g(Force) = 0.356E-02 g(Stress)= 0.000E+00 ortho = 0.208E-03 gamma = 0.84929 trial = 0.28845 opt step = 0.42735 (harmonic = 0.53756) maximal distance =0.00157085 next E = -1428.427682 (d E = -0.00097) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1418994E-03 (-0.3951927E-02) number of electron 692.0000045 magnetization augmentation part 29.5249510 magnetization free energy = -0.142842769732E+04 energy without entropy= -0.142847460910E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.6669408E-04 (-0.8750830E-04) number of electron 692.0000045 magnetization augmentation part 29.5253999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9638 0.9638 free energy = -0.142842776401E+04 energy without entropy= -0.142847465519E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 3) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4255613E-05 (-0.2358946E-05) number of electron 692.0000045 magnetization augmentation part 29.5253999 magnetization free energy = -0.142842775976E+04 energy without entropy= -0.142847466692E+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 -57.1045 2 -55.1904 3 -55.2096 4 -57.1286 5 -55.0492 6 -55.2558 7 -55.2724 8 -55.1572 9 -57.1942 10 -57.2167 11 -55.3080 12 -54.3911 13 -54.2747 14 -55.8253 15 -54.3318 16 -54.4465 17 -55.6366 18 -54.2212 19 -54.3163 20 -55.3625 21 -54.3721 22 -54.2096 23 -57.3826 24 -55.4926 25 -55.4890 26 -57.4265 27 -55.3917 28 -55.4982 29 -55.4632 30 -55.3113 31 -57.3580 32 -57.4054 33 -55.2704 34 -54.0721 35 -54.0264 36 -55.3788 37 -53.8283 38 -54.0959 39 -55.5268 40 -54.0934 41 -54.2561 42 -55.1963 43 -54.2233 44 -54.0828 45 -57.2617 46 -55.2891 47 -55.3686 48 -57.2538 49 -55.2387 50 -55.4403 51 -55.2088 52 -55.1579 53 -56.9011 54 -57.4509 55 -55.3218 56 -54.1582 57 -54.2507 58 -55.6560 59 -54.1363 60 -54.2275 61 -55.9351 62 -54.3452 63 -54.5182 64 -55.3593 65 -54.6281 66 -54.4672 67 -57.1752 68 -55.3534 69 -55.3566 70 -57.2439 71 -55.1972 72 -55.3002 73 -55.3461 74 -55.2763 75 -57.2895 76 -57.1385 77 -55.2750 78 -54.1379 79 -54.1907 80 -55.7167 81 -54.0992 82 -54.1506 83 -56.4132 84 -54.9857 85 -54.9814 86 -55.9991 87 -55.1428 88 -54.5825 89 -57.8318 90 -55.5600 91 -55.5638 92 -57.6727 93 -55.3710 94 -55.4000 95 -55.3808 96 -55.3623 97 -57.3050 98 -57.2486 99 -55.3962 100 -54.4955 101 -54.3824 102 -55.8109 103 -54.2639 104 -54.4742 105 -55.4036 106 -53.7327 107 -53.7976 108 -53.5939 109 -53.9278 110 -53.9905 111 -70.2309 112 -70.5686 113 -70.8703 114 -70.8285 115 -70.6466 116 -70.5339 117 -70.5558 118 -70.6601 119 -71.1472 120 -70.7532 121 -77.2322 122 -75.8001 123 -75.7741 124 -75.8983 125 -75.9585 126 -76.8120 127 -76.0553 128 -76.1516 129 -76.1031 130 -76.1110 131 -77.2731 132 -76.0467 133 -75.8933 134 -75.4911 135 -75.7180 136 -77.1603 137 -75.8066 138 -75.9818 139 -75.9790 140 -75.8480 141 -77.0784 142 -76.6574 143 -76.3973 144 -76.0220 145 -75.9411 146 -37.9159 147 -38.0645 148 -37.5782 149 -37.5946 150 -37.7187 151 -37.7291 152 -37.4446 153 -37.4692 154 -37.7155 155 -37.6162 156 -38.3716 157 -38.1777 158 -37.2412 159 -37.3702 160 -36.9134 161 -37.2401 162 -37.2920 163 -37.3774 164 -37.5362 165 -37.3958 166 -38.2506 167 -38.0862 168 -37.2038 169 -37.6814 170 -37.3739 171 -37.4002 172 -37.5863 173 -37.6915 174 -38.0015 175 -37.8330 176 -38.1405 177 -38.2295 178 -37.2371 179 -37.6419 180 -37.3327 181 -37.1648 182 -37.8283 183 -38.0697 184 -38.1458 185 -37.7028 186 -38.2927 187 -38.3275 188 -37.6608 189 -37.6963 190 -37.5548 191 -37.7749 192 -36.8314 193 -36.9916 194 -37.2933 195 -37.5316 196 -39.8158 197 -36.7656 E-fermi : -0.3342 XC(G=0): -7.3924 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9530 2.00000 2 -22.6479 2.00000 3 -22.6447 2.00000 4 -22.6177 2.00000 5 -22.5892 2.00000 6 -22.5351 2.00000 7 -22.5182 2.00000 8 -22.4949 2.00000 9 -22.4188 2.00000 10 -22.4033 2.00000 11 -22.3640 2.00000 12 -22.3562 2.00000 13 -22.3166 2.00000 14 -22.2479 2.00000 15 -22.1807 2.00000 16 -22.0599 2.00000 17 -22.0419 2.00000 18 -21.9348 2.00000 19 -21.8816 2.00000 20 -21.8493 2.00000 21 -21.8452 2.00000 22 -21.8180 2.00000 23 -21.7630 2.00000 24 -21.6963 2.00000 25 -21.4556 2.00000 26 -20.2426 2.00000 27 -19.9180 2.00000 28 -19.8511 2.00000 29 -19.8369 2.00000 30 -19.7555 2.00000 31 -19.7183 2.00000 32 -19.6930 2.00000 33 -19.6680 2.00000 34 -19.6224 2.00000 35 -19.3416 2.00000 36 -18.1276 2.00000 37 -18.0660 2.00000 38 -17.9471 2.00000 39 -17.8999 2.00000 40 -17.7097 2.00000 41 -17.2437 2.00000 42 -17.0986 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59634 5.99136 11.80765 -0.002067 -0.026247 0.017515 0.29406 6.68753 12.40253 -0.004063 -0.002653 -0.001567 0.37944 7.96224 11.82496 0.001489 0.006844 0.000048 12.76724 8.07969 10.79681 0.008756 -0.013500 0.012044 1.30476 8.90428 12.25876 -0.011660 -0.010153 -0.014734 2.12344 8.48512 13.30011 0.000020 -0.006627 -0.004720 2.05174 7.20116 0.45603 -0.014788 -0.018859 -0.009725 1.13937 6.25125 0.01422 -0.004653 -0.002134 -0.007519 2.90650 7.16813 1.66936 0.004776 0.001756 -0.003485 3.02109 9.31305 0.73410 0.008429 0.018261 0.000647 3.66710 9.06142 3.09594 -0.006664 0.008927 0.012777 4.59758 10.08830 3.23510 0.014192 0.009003 -0.004416 4.67787 10.80394 4.43016 -0.006432 -0.006395 0.003986 3.82150 10.46928 5.47705 0.006763 0.000266 -0.000140 2.89196 9.43085 5.34511 -0.005412 -0.012329 -0.020890 2.81439 8.72714 4.15756 0.005423 0.002565 -0.009532 4.46506 12.27114 6.98624 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-0.006293 -0.004303 6.48675 8.42121 11.34242 0.003543 -0.003805 -0.000409 10.93768 2.77576 2.61463 -0.003144 -0.002861 -0.005832 11.95340 11.28111 5.01694 0.008186 -0.003262 -0.003271 1.50745 1.27134 4.54462 0.001406 -0.006128 0.001228 10.34612 13.31603 10.26089 -0.002918 0.001837 0.000928 2.25498 3.71909 10.98037 0.005597 0.004851 -0.009081 1.23192 1.01083 10.79540 0.000201 -0.008642 -0.004831 4.71040 4.42632 5.08642 -0.012787 0.001526 0.001518 8.18303 7.43819 4.84278 0.008710 0.014191 -0.002441 2.02356 8.10111 9.11174 0.000274 -0.006722 0.001775 5.93324 10.60155 9.34577 0.003144 -0.001858 -0.000601 6.20004 1.44108 3.13935 0.000217 0.016845 0.006238 10.51755 5.65141 8.96629 -0.017865 -0.000396 0.020803 13.05296 4.91010 5.17220 -0.008719 0.000051 0.010892 8.77948 10.87848 6.91240 -0.009398 0.008415 0.011025 10.24034 9.69419 2.69046 0.008900 -0.006339 0.007489 1.34270 9.91252 11.85300 0.007875 0.003022 0.004551 1.04538 5.26536 0.46970 -0.005092 -0.007500 0.000034 5.23202 10.35723 2.39322 0.008031 0.000940 0.011131 5.38380 11.62627 4.52632 0.008419 0.004696 -0.003633 2.21237 9.21759 6.17055 -0.006975 -0.001880 -0.003363 2.07346 7.93751 4.03895 -0.011191 -0.008696 0.007596 6.49490 11.56342 6.66895 -0.002381 0.007076 0.011124 7.51879 0.08910 7.67042 0.005101 0.001070 0.001562 3.61035 1.73143 8.45631 -0.004792 0.003859 -0.002119 2.58016 13.15053 7.45992 -0.003839 0.001201 0.006977 5.36889 6.19243 9.63641 0.002463 0.010882 0.001079 8.94075 3.30414 11.80583 0.002579 -0.005912 0.005946 10.29267 7.69639 0.77807 -0.003036 -0.008009 0.010335 12.03839 9.43105 0.84281 0.009883 0.000619 -0.008655 10.14201 11.48468 10.97648 0.003327 0.004417 -0.023825 8.40013 9.74047 10.87575 -0.011786 -0.001052 -0.012927 1.24876 11.83942 0.08295 -0.002917 0.004633 -0.003236 1.81113 12.53557 2.40818 0.015104 -0.007764 -0.031761 11.08318 13.07067 3.23415 -0.002710 0.000777 -0.020300 10.51687 12.27541 0.96065 0.007213 0.007382 -0.008011 1.47940 1.83626 7.57033 -0.003647 -0.005682 0.001595 10.92482 12.22202 7.66899 -0.006038 -0.007204 -0.006575 9.81008 1.11342 11.87654 -0.004022 0.002021 0.018682 9.16162 1.89415 0.71888 0.004082 -0.002651 0.001701 13.28581 2.68753 1.65241 -0.000423 -0.002713 0.002806 0.48592 1.85354 12.82292 0.015983 0.000979 0.023461 8.97617 4.06500 1.16737 0.002822 0.001058 0.005678 7.05782 5.24249 2.20944 -0.021562 0.010866 -0.014611 8.49061 4.14275 6.11095 -0.010743 0.003174 0.012661 10.39559 2.90557 5.05773 0.006213 -0.000447 0.020610 7.26397 9.10313 7.18552 0.000384 0.001252 -0.000782 3.14473 6.15430 7.13066 -0.004863 -0.001056 -0.002869 1.12214 10.14293 9.23959 -0.001058 0.001473 -0.001949 13.42913 12.13710 9.88644 -0.000915 -0.000006 -0.001845 3.59180 0.33226 11.48477 -0.003481 -0.001061 0.004226 4.75928 11.68215 10.98134 -0.001526 0.001504 0.007874 13.23400 3.36562 11.17446 0.003624 0.000573 -0.012581 11.51308 3.42306 9.37946 -0.014767 -0.002572 0.008529 1.17499 5.01317 6.87949 0.001115 -0.005274 -0.006245 2.91317 4.40261 8.53185 -0.015308 -0.003581 -0.000222 11.82522 7.29441 3.68640 0.003922 -0.005763 -0.002023 9.73643 8.42034 8.18865 -0.001800 0.001964 0.002833 7.79543 10.64728 2.42986 0.002700 -0.013513 -0.000489 6.36616 12.54143 1.71594 0.000645 0.000790 0.006165 7.86182 1.43263 4.98693 0.000092 0.008797 0.004315 9.30274 12.99861 5.70946 0.000261 0.008704 0.001017 4.00652 2.70501 3.03328 -0.003890 0.007762 0.006643 2.83292 3.45262 0.95507 -0.003843 0.006157 0.007422 5.87823 1.54093 11.97638 -0.004905 -0.000389 0.006324 7.06892 0.86654 0.61763 0.023694 -0.012945 -0.008511 11.26708 6.63250 10.28719 -0.001079 -0.003214 0.005212 3.75830 2.87413 12.12645 -0.014040 0.003979 0.005686 ----------------------------------------------------------------------------------- total drift: -0.030980 -0.063535 0.008793 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4277597569 eV energy without entropy= -1428.4746669206 energy(sigma->0) = -1428.44339548 d Force = 0.1912212E-03[ 0.142E-03, 0.240E-03] d Energy = 0.2038626E-03-0.126E-04 d Force = 0.1004670E+01[ 0.100E+01, 0.100E+01] d Ewald = 0.1004670E+01 0.666E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2208283E-03 (-0.1564042E-01) number of electron 692.0000045 magnetization augmentation part 29.5242045 magnetization free energy = -0.142842754318E+04 energy without entropy= -0.142847430319E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2532804E-03 (-0.3330086E-03) number of electron 692.0000045 magnetization augmentation part 29.5249360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9833 0.9833 free energy = -0.142842779646E+04 energy without entropy= -0.142847457515E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1607188E-04 (-0.1012299E-04) number of electron 692.0000045 magnetization augmentation part 29.5244819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4647 0.9811 1.9483 free energy = -0.142842778039E+04 energy without entropy= -0.142847457081E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 4) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5226902E-06 (-0.4566457E-05) number of electron 692.0000045 magnetization augmentation part 29.5244819 magnetization free energy = -0.142842778092E+04 energy without entropy= -0.142847450558E+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 -57.1060 2 -55.1918 3 -55.2110 4 -57.1304 5 -55.0505 6 -55.2570 7 -55.2733 8 -55.1582 9 -57.1945 10 -57.2175 11 -55.3092 12 -54.3921 13 -54.2754 14 -55.8261 15 -54.3319 16 -54.4472 17 -55.6369 18 -54.2219 19 -54.3168 20 -55.3630 21 -54.3724 22 -54.2100 23 -57.3835 24 -55.4934 25 -55.4897 26 -57.4271 27 -55.3921 28 -55.4990 29 -55.4643 30 -55.3119 31 -57.3585 32 -57.4057 33 -55.2702 34 -54.0723 35 -54.0267 36 -55.3789 37 -53.8280 38 -54.0952 39 -55.5265 40 -54.0923 41 -54.2559 42 -55.1967 43 -54.2239 44 -54.0828 45 -57.2625 46 -55.2908 47 -55.3700 48 -57.2541 49 -55.2391 50 -55.4410 51 -55.2101 52 -55.1588 53 -56.9021 54 -57.4518 55 -55.3220 56 -54.1582 57 -54.2504 58 -55.6550 59 -54.1350 60 -54.2271 61 -55.9334 62 -54.3445 63 -54.5175 64 -55.3581 65 -54.6267 66 -54.4661 67 -57.1750 68 -55.3531 69 -55.3566 70 -57.2442 71 -55.1971 72 -55.3003 73 -55.3460 74 -55.2756 75 -57.2897 76 -57.1384 77 -55.2753 78 -54.1386 79 -54.1909 80 -55.7166 81 -54.0989 82 -54.1507 83 -56.4124 84 -54.9861 85 -54.9812 86 -55.9987 87 -55.1420 88 -54.5817 89 -57.8319 90 -55.5605 91 -55.5645 92 -57.6730 93 -55.3711 94 -55.4005 95 -55.3812 96 -55.3625 97 -57.3062 98 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-37.8326 176 -38.1439 177 -38.2304 178 -37.2360 179 -37.6417 180 -37.3343 181 -37.1645 182 -37.8230 183 -38.0704 184 -38.1471 185 -37.6991 186 -38.2924 187 -38.3269 188 -37.6612 189 -37.6925 190 -37.5531 191 -37.7759 192 -36.8326 193 -36.9919 194 -37.2912 195 -37.5334 196 -39.8207 197 -36.7618 E-fermi : -0.3336 XC(G=0): -7.3924 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9524 2.00000 2 -22.6486 2.00000 3 -22.6452 2.00000 4 -22.6140 2.00000 5 -22.5878 2.00000 6 -22.5321 2.00000 7 -22.5177 2.00000 8 -22.4955 2.00000 9 -22.4116 2.00000 10 -22.4021 2.00000 11 -22.3656 2.00000 12 -22.3551 2.00000 13 -22.3168 2.00000 14 -22.2471 2.00000 15 -22.1800 2.00000 16 -22.0564 2.00000 17 -22.0374 2.00000 18 -21.9387 2.00000 19 -21.8793 2.00000 20 -21.8484 2.00000 21 -21.8460 2.00000 22 -21.8202 2.00000 23 -21.7623 2.00000 24 -21.6950 2.00000 25 -21.4594 2.00000 26 -20.2407 2.00000 27 -19.9180 2.00000 28 -19.8511 2.00000 29 -19.8364 2.00000 30 -19.7531 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0.355E-03 ----------------------------------------------------------------------------------------------- 0.806E+01 0.479E+01 0.605E+02 -.888E-13 -.110E-12 0.115E-11 -.810E+01 -.482E+01 -.604E+02 0.961E-02 -.220E-01 -.530E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59586 5.99137 11.80775 -0.007969 -0.055510 0.026886 0.29375 6.68730 12.40263 -0.002533 -0.000274 -0.002953 0.37909 7.96192 11.82487 0.007849 0.011959 0.002794 12.76668 8.07936 10.79653 0.019326 -0.009543 0.020038 1.30484 8.90380 12.25875 -0.018407 -0.013702 -0.019426 2.12393 8.48478 13.29984 -0.003536 -0.006021 -0.005572 2.05240 7.20091 0.45591 -0.030135 -0.028256 -0.018441 1.13952 6.25119 0.01414 -0.003334 0.003892 -0.007524 2.90678 7.16776 1.66931 0.007039 0.007284 -0.003799 3.02143 9.31275 0.73375 0.014740 0.034473 0.004258 3.66719 9.06112 3.09597 -0.011947 0.009258 0.017211 4.59765 10.08805 3.23553 0.020388 0.013642 -0.011960 4.67814 10.80403 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4277809154 eV energy without entropy= -1428.4745055793 energy(sigma->0) = -1428.44335580 d Force =-0.5483260E-05[-0.295E-03, 0.284E-03] d Energy = 0.2115854E-04-0.266E-04 d Force = 0.2007884E+01[ 0.201E+01, 0.201E+01] d Ewald = 0.2007884E+01-0.360E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8469724E-05 (-0.4064430E-02) number of electron 692.0000045 magnetization augmentation part 29.5247019 magnetization free energy = -0.142842777192E+04 energy without entropy= -0.142847456484E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.6844307E-04 (-0.8725184E-04) number of electron 692.0000045 magnetization augmentation part 29.5245186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9358 0.9358 free energy = -0.142842784037E+04 energy without entropy= -0.142847461014E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 3) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.5374633E-05 (-0.2384887E-05) number of electron 692.0000045 magnetization augmentation part 29.5245186 magnetization free energy = -0.142842783499E+04 energy without entropy= -0.142847459143E+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 -57.1054 2 -55.1918 3 -55.2110 4 -57.1299 5 -55.0506 6 -55.2569 7 -55.2733 8 -55.1582 9 -57.1946 10 -57.2176 11 -55.3092 12 -54.3922 13 -54.2755 14 -55.8263 15 -54.3324 16 -54.4472 17 -55.6373 18 -54.2221 19 -54.3169 20 -55.3632 21 -54.3727 22 -54.2102 23 -57.3833 24 -55.4931 25 -55.4894 26 -57.4271 27 -55.3920 28 -55.4987 29 -55.4639 30 -55.3117 31 -57.3582 32 -57.4055 33 -55.2700 34 -54.0721 35 -54.0265 36 -55.3786 37 -53.8278 38 -54.0953 39 -55.5262 40 -54.0923 41 -54.2555 42 -55.1961 43 -54.2236 44 -54.0826 45 -57.2625 46 -55.2906 47 -55.3699 48 -57.2540 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 10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004 -0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004 -0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393 0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004 0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011 0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564 total augmentation occupancy for first ion, spin component: 1 9.120 -4.354 -0.448 -0.028 -0.312 -0.105 -0.003 -0.069 -4.354 2.231 0.283 0.050 0.239 0.067 0.003 0.045 -0.448 0.283 1.885 -0.200 0.246 0.204 -0.039 0.035 -0.028 0.050 -0.200 1.396 0.208 -0.039 0.118 0.027 -0.312 0.239 0.246 0.208 1.530 0.034 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.4245514 -12.7013336 -14.0946089 1.3264359 -0.0488257 3.9504183 in kB -11.4782273 -8.3668607 -9.2846652 0.8737747 -0.0321634 2.6022936 external PRESSURE = -9.7099178 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.011398 0.003515 0.009302 10.57357 1.48608 12.55784 -0.014418 -0.011090 -0.022873 10.20897 1.93190 0.42151 0.000461 0.011800 0.031774 11.18381 2.39759 1.30499 0.006758 -0.002651 0.027590 12.52948 2.36588 0.93515 -0.011374 0.001659 0.002380 12.90076 1.89356 13.08511 0.016545 -0.010182 -0.028713 9.78713 3.38770 3.05340 0.006248 -0.000525 0.019735 8.84206 4.02808 2.24531 0.006100 -0.003727 -0.000614 7.77344 4.70749 2.83414 0.011903 -0.012484 -0.009447 7.64178 4.74905 4.21935 -0.025511 0.022227 -0.004002 8.58272 4.09257 5.02395 -0.000669 -0.004045 0.008462 9.64492 3.40971 4.44797 0.000296 -0.002401 0.002469 5.40769 5.37635 5.37466 0.004265 0.014173 0.000390 5.13271 6.51860 6.31938 -0.017389 -0.002465 0.004774 6.24247 7.37239 6.30985 0.000561 0.014858 0.001685 7.18639 6.88280 5.28357 -0.026808 -0.015072 0.006392 6.39010 8.45208 7.17656 -0.016636 -0.002822 0.010622 5.32061 8.65889 8.03569 0.004423 0.006316 0.000914 4.16627 7.87471 7.99536 -0.004057 -0.006576 -0.001961 4.03991 6.77159 7.14820 -0.004605 0.002426 0.002923 3.16361 8.49950 8.90323 0.001352 0.007012 0.003091 5.12203 9.75923 9.00845 0.000842 -0.010896 -0.006671 3.05973 10.79097 9.97096 -0.001524 -0.006431 -0.000191 1.69676 10.94492 9.69594 -0.012539 0.001250 0.001944 1.02773 12.11419 10.04648 -0.005409 -0.000837 0.000921 1.73181 13.19341 10.58785 -0.002844 0.005737 0.006577 3.06220 12.99887 10.97317 -0.000151 0.000054 0.003200 3.71887 11.80154 10.69180 0.005862 -0.006505 0.004801 1.49307 3.64399 10.01007 0.006560 0.010793 -0.015211 0.09408 3.06635 10.16382 -0.012197 -0.000253 0.023061 12.56928 3.59190 9.17715 -0.013604 -0.000264 -0.009277 12.96537 4.30548 8.09810 0.021931 -0.002140 -0.001305 0.90340 4.53220 7.81940 -0.010916 -0.003637 0.007485 1.86001 4.18725 8.71107 0.014375 -0.006443 0.000837 11.07460 5.86503 7.89105 -0.000794 -0.009042 -0.026342 10.87147 6.99588 6.98219 0.002245 0.001943 -0.019693 11.51687 6.71457 5.76876 -0.008651 -0.005484 0.027371 12.30172 5.46993 5.95161 0.045615 -0.044254 -0.042357 11.39317 7.54198 4.65653 -0.006302 0.013219 -0.023656 10.63535 8.68729 4.87473 -0.000932 -0.006221 0.010774 10.11328 9.01610 6.12810 -0.008146 0.018853 -0.036637 10.18859 8.17750 7.22666 0.000090 -0.006647 0.023651 9.33581 10.26325 6.00655 0.008932 -0.000145 -0.012548 10.10154 9.67171 3.89830 -0.014482 0.015504 0.030450 8.61846 11.69785 4.12585 -0.011221 -0.021546 -0.002100 7.81985 11.58497 2.98397 -0.012011 0.019898 -0.003170 7.02378 12.65586 2.57682 -0.000817 -0.002167 -0.003711 7.02985 0.37112 3.32538 0.014472 -0.020367 0.006585 7.87413 0.49628 4.43348 0.002482 0.023509 0.010589 8.66911 12.90714 4.82951 0.005176 -0.002027 0.008408 5.58058 1.73029 1.93728 0.013900 0.003089 -0.020344 4.39331 2.45838 2.04366 -0.006847 0.000997 0.013253 3.75193 2.86994 0.87903 -0.016413 0.010311 -0.026156 4.27621 2.54983 13.02657 -0.000236 0.001489 -0.015228 5.46047 1.81872 12.94445 0.007922 -0.008859 -0.005181 6.13294 1.41635 0.69368 -0.015303 0.002113 0.013553 12.05308 6.88501 10.89448 -0.000116 -0.009385 0.012315 3.41236 8.48390 1.82197 -0.005860 0.021479 0.016740 6.18777 2.15104 8.78583 0.000026 0.004105 0.003828 8.40245 7.44475 12.30458 -0.004859 0.008134 -0.000266 13.39689 13.01111 4.36559 0.004236 0.001711 -0.010717 12.28171 1.05137 10.85498 0.003123 0.012923 0.005000 6.71772 5.63007 4.86871 -0.000822 -0.012483 -0.011231 3.76477 9.66589 9.44247 -0.012923 -0.003219 0.001229 12.04385 5.03309 7.29514 0.019388 -0.017039 -0.016188 9.31207 10.57952 4.64476 -0.004774 0.007188 0.002420 3.78340 11.09597 6.69699 -0.000470 0.002432 -0.009921 12.17286 4.86854 12.05372 -0.000189 0.028778 -0.008567 12.52357 8.98429 10.01062 0.005687 -0.002377 0.000015 3.10419 6.24069 2.43945 -0.004190 -0.017560 -0.004583 3.32164 10.48854 0.59742 0.009110 -0.021670 0.004841 12.25847 11.47023 12.55795 -0.005769 -0.006021 -0.014330 7.76450 1.04949 10.13649 -0.017169 0.027721 -0.005989 4.79221 3.82173 7.93120 0.007844 0.015928 0.009208 9.76750 5.75048 13.21864 -0.016225 -0.003472 -0.010040 6.48676 8.42145 11.34233 0.010805 -0.014951 0.001997 10.93783 2.77586 2.61504 -0.003406 -0.003366 -0.007275 11.95371 11.28085 5.01661 0.010302 0.001539 -0.001526 1.50769 1.27130 4.54431 -0.002587 -0.009777 0.004844 10.34600 13.31620 10.26094 0.000215 0.002258 -0.001193 2.25510 3.71926 10.98028 0.012467 0.004229 0.000022 1.23176 1.01078 10.79571 0.001509 -0.007139 -0.004236 4.71031 4.42626 5.08622 -0.016064 -0.002128 0.000844 8.18295 7.43804 4.84261 0.014494 0.018277 -0.004321 2.02339 8.10112 9.11191 -0.000598 -0.007608 0.001611 5.93301 10.60158 9.34590 0.005018 -0.000191 -0.000425 6.20001 1.44119 3.13932 0.000229 0.019233 0.010432 10.51737 5.65097 8.96600 -0.021155 -0.001751 0.029676 13.05297 4.91009 5.17152 -0.026178 0.013086 0.029901 8.77944 10.87848 6.91274 -0.012804 0.012236 0.015701 10.24032 9.69446 2.69046 0.009179 -0.006132 0.001572 1.34253 9.91227 11.85298 0.008627 0.003572 0.004776 1.04534 5.26542 0.46968 -0.004964 -0.009622 0.001216 5.23218 10.35711 2.39342 0.005990 0.000087 0.013256 5.38371 11.62634 4.52654 0.011563 0.007173 -0.004497 2.21244 9.21789 6.17040 -0.011927 -0.003999 0.002383 2.07347 7.93751 4.03903 -0.015099 -0.012376 0.007373 6.49480 11.56334 6.66911 -0.005264 0.011431 0.012865 7.51881 0.08914 7.67049 0.004502 0.000928 0.001610 3.61049 1.73155 8.45626 -0.006017 0.005043 -0.001320 2.58014 13.15062 7.46009 -0.002105 0.001512 0.007018 5.36906 6.19247 9.63641 -0.000527 0.013361 -0.000709 8.94070 3.30430 11.80604 0.003044 -0.006664 0.006006 10.29272 7.69671 0.77806 -0.003143 -0.009502 0.011360 12.03854 9.43115 0.84237 0.009536 0.000774 -0.008484 10.14203 11.48446 10.97609 0.002761 0.004685 -0.024325 8.40019 9.74034 10.87576 -0.014760 -0.000986 -0.015541 1.24864 11.83925 0.08235 -0.000105 0.004497 -0.004019 1.81135 12.53544 2.40766 0.012066 -0.008178 -0.033628 11.08344 13.07072 3.23370 -0.001410 -0.000069 -0.021941 10.51712 12.27539 0.96013 0.002622 0.007201 -0.009234 1.47935 1.83610 7.57040 -0.000230 -0.003028 0.000943 10.92514 12.22219 7.66890 -0.013812 -0.013212 -0.006523 9.81015 1.11349 11.87691 -0.002187 0.002909 0.020488 9.16167 1.89424 0.71936 0.002971 -0.003143 0.000714 13.28556 2.68760 1.65281 0.003651 -0.001781 0.004828 0.48586 1.85344 12.82334 0.017683 0.001082 0.023201 8.97639 4.06485 1.16771 0.002580 0.001065 0.008123 7.05788 5.24228 2.20935 -0.022949 0.012124 -0.016099 8.49021 4.14288 6.11079 -0.010952 0.003496 0.015391 10.39542 2.90582 5.05807 0.005909 -0.000331 0.021469 7.26373 9.10304 7.18557 0.004717 0.004334 -0.000822 3.14465 6.15439 7.13059 -0.007068 -0.002800 -0.002827 1.12207 10.14301 9.23951 0.001077 0.004329 -0.000151 13.42910 12.13722 9.88641 0.000171 0.000036 -0.001525 3.59162 0.33222 11.48478 -0.001313 0.001544 0.006180 4.75915 11.68217 10.98152 -0.002094 0.001911 0.007817 13.23420 3.36557 11.17473 0.006388 -0.001419 -0.022329 11.51310 3.42293 9.37964 -0.015977 -0.003274 0.009773 1.17487 5.01299 6.87947 0.001838 -0.003795 -0.009123 2.91315 4.40247 8.53175 -0.020079 -0.004225 0.000552 11.82497 7.29465 3.68640 0.004704 -0.006628 -0.002318 9.73657 8.42020 8.18864 -0.001469 0.001405 0.001882 7.79529 10.64747 2.42982 0.002988 -0.014148 0.000006 6.36609 12.54166 1.71613 0.004589 0.001286 0.011054 7.86205 1.43265 4.98712 0.000489 0.006994 0.003679 9.30278 12.99847 5.70924 0.002187 0.009859 0.004627 4.00664 2.70507 3.03306 -0.005741 0.008906 0.011063 2.83291 3.45280 0.95501 -0.004426 0.006393 0.008569 5.87799 1.54094 11.97632 -0.005848 0.000310 0.008179 7.06897 0.86658 0.61749 0.026800 -0.014976 -0.008808 11.26694 6.63249 10.28732 -0.004283 -0.004780 0.003144 3.75808 2.87407 12.12633 -0.010760 0.002184 0.011865 ----------------------------------------------------------------------------------- total drift: -0.035977 -0.059889 0.011834 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4278349915 eV energy without entropy= -1428.4745914328 energy(sigma->0) = -1428.44342047 d Force = 0.6894748E-04[-0.125E-04, 0.150E-03] d Energy = 0.5407602E-04 0.149E-04 d Force =-0.1022705E+01[-0.102E+01,-0.102E+01] d Ewald =-0.1022706E+01 0.117E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4410416E-03 (-0.1284781E-01) number of electron 692.0000046 magnetization augmentation part 29.5245300 magnetization free energy = -0.142842828141E+04 energy without entropy= -0.142847502597E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.2198762E-03 (-0.2801960E-03) number of electron 692.0000046 magnetization augmentation part 29.5249974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8922 0.8922 free energy = -0.142842850128E+04 energy without entropy= -0.142847523671E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1619397E-04 (-0.7228734E-05) number of electron 692.0000046 magnetization augmentation part 29.5245434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4199 0.9543 1.8855 free energy = -0.142842848509E+04 energy without entropy= -0.142847527556E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 4) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) : 0.1326960E-05 (-0.4328749E-05) number of electron 692.0000046 magnetization augmentation part 29.5245434 magnetization free energy = -0.142842848376E+04 energy without entropy= -0.142847521758E+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 -57.1059 2 -55.1913 3 -55.2106 4 -57.1294 5 -55.0501 6 -55.2569 7 -55.2731 8 -55.1576 9 -57.1947 10 -57.2180 11 -55.3091 12 -54.3921 13 -54.2753 14 -55.8261 15 -54.3319 16 -54.4471 17 -55.6372 18 -54.2218 19 -54.3168 20 -55.3628 21 -54.3724 22 -54.2102 23 -57.3838 24 -55.4925 25 -55.4885 26 -57.4262 27 -55.3911 28 -55.4981 29 -55.4630 30 -55.3110 31 -57.3583 32 -57.4059 33 -55.2696 34 -54.0719 35 -54.0263 36 -55.3787 37 -53.8277 38 -54.0948 39 -55.5271 40 -54.0929 41 -54.2564 42 -55.1975 43 -54.2244 44 -54.0831 45 -57.2626 46 -55.2906 47 -55.3700 48 -57.2542 49 -55.2385 50 -55.4410 51 -55.2100 52 -55.1583 53 -56.9023 54 -57.4520 55 -55.3225 56 -54.1585 57 -54.2504 58 -55.6553 59 -54.1352 60 -54.2276 61 -55.9338 62 -54.3445 63 -54.5179 64 -55.3587 65 -54.6271 66 -54.4667 67 -57.1758 68 -55.3538 69 -55.3573 70 -57.2449 71 -55.1975 72 -55.3007 73 -55.3465 74 -55.2758 75 -57.2895 76 -57.1389 77 -55.2755 78 -54.1386 79 -54.1907 80 -55.7167 81 -54.0988 82 -54.1509 83 -56.4123 84 -54.9859 85 -54.9811 86 -55.9985 87 -55.1426 88 -54.5817 89 -57.8314 90 -55.5603 91 -55.5642 92 -57.6735 93 -55.3709 94 -55.4000 95 -55.3813 96 -55.3627 97 -57.3067 98 -57.2499 99 -55.3950 100 -54.4956 101 -54.3818 102 -55.8092 103 -54.2632 104 -54.4728 105 -55.4025 106 -53.7312 107 -53.7966 108 -53.5928 109 -53.9273 110 -53.9902 111 -70.2321 112 -70.5684 113 -70.8707 114 -70.8288 115 -70.6453 116 -70.5331 117 -70.5566 118 -70.6597 119 -71.1454 120 -70.7538 121 -77.2330 122 -75.8011 123 -75.7741 124 -75.8982 125 -75.9605 126 -76.8099 127 -76.0576 128 -76.1511 129 -76.1032 130 -76.1114 131 -77.2701 132 -76.0473 133 -75.8934 134 -75.4920 135 -75.7186 136 -77.1608 137 -75.8067 138 -75.9816 139 -75.9784 140 -75.8486 141 -77.0741 142 -76.6569 143 -76.3979 144 -76.0229 145 -75.9432 146 -37.9158 147 -38.0644 148 -37.5785 149 -37.5952 150 -37.7208 151 -37.7305 152 -37.4447 153 -37.4691 154 -37.7159 155 -37.6162 156 -38.3728 157 -38.1775 158 -37.2402 159 -37.3688 160 -36.9115 161 -37.2394 162 -37.2947 163 -37.3776 164 -37.5363 165 -37.3976 166 -38.2528 167 -38.0888 168 -37.2054 169 -37.6823 170 -37.3743 171 -37.4020 172 -37.5849 173 -37.6905 174 -38.0012 175 -37.8319 176 -38.1430 177 -38.2306 178 -37.2359 179 -37.6419 180 -37.3347 181 -37.1652 182 -37.8245 183 -38.0702 184 -38.1473 185 -37.7005 186 -38.2934 187 -38.3279 188 -37.6590 189 -37.6929 190 -37.5546 191 -37.7765 192 -36.8331 193 -36.9927 194 -37.2923 195 -37.5305 196 -39.8195 197 -36.7614 E-fermi : -0.3337 XC(G=0): -7.3924 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9500 2.00000 2 -22.6492 2.00000 3 -22.6457 2.00000 4 -22.6154 2.00000 5 -22.5894 2.00000 6 -22.5350 2.00000 7 -22.5134 2.00000 8 -22.4940 2.00000 9 -22.4182 2.00000 10 -22.4018 2.00000 11 -22.3627 2.00000 12 -22.3562 2.00000 13 -22.3162 2.00000 14 -22.2480 2.00000 15 -22.1821 2.00000 16 -22.0611 2.00000 17 -22.0419 2.00000 18 -21.9353 2.00000 19 -21.8814 2.00000 20 -21.8501 2.00000 21 -21.8452 2.00000 22 -21.8168 2.00000 23 -21.7619 2.00000 24 -21.6970 2.00000 25 -21.4588 2.00000 26 -20.2399 2.00000 27 -19.9186 2.00000 28 -19.8516 2.00000 29 -19.8370 2.00000 30 -19.7517 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10.48830 0.59721 0.011982 -0.005533 0.002776 12.25864 11.47016 12.55693 -0.002252 -0.001821 -0.010929 7.76438 1.04962 10.13686 -0.006142 0.006857 -0.001275 4.79236 3.82194 7.93131 0.009995 0.013257 0.009814 9.76763 5.75073 13.21876 -0.014672 -0.002627 -0.007591 6.48688 8.42172 11.34219 0.001508 -0.003885 0.000349 10.93807 2.77600 2.61571 -0.006599 -0.001902 -0.003194 11.95434 11.28041 5.01601 0.006427 0.001669 0.001586 1.50810 1.27113 4.54382 0.000951 -0.004897 0.005870 10.34578 13.31651 10.26102 0.003087 0.001811 -0.003156 2.25543 3.71958 10.98012 0.015364 0.001587 0.006680 1.23148 1.01062 10.79620 0.004613 -0.000545 -0.005795 4.71000 4.42612 5.08587 -0.009925 0.007207 0.004639 8.18296 7.43793 4.84226 -0.004280 0.009213 0.005209 2.02311 8.10106 9.11223 0.004201 -0.007242 -0.000819 5.93266 10.60164 9.34613 0.005117 -0.003306 -0.002740 6.19996 1.44157 3.13936 0.006015 0.012367 0.011411 10.51686 5.65018 8.96577 -0.008449 0.004255 0.009806 13.05276 4.91018 5.17060 -0.007440 -0.001391 0.014059 8.77924 10.87859 6.91348 -0.004609 0.004187 0.000369 10.24038 9.69486 2.69048 0.006692 -0.006300 0.009820 1.34233 9.91185 11.85299 0.008880 0.002560 0.004463 1.04522 5.26543 0.46966 -0.004481 -0.009538 0.001194 5.23252 10.35692 2.39389 0.007352 0.000696 0.010522 5.38367 11.62652 4.52689 0.010712 0.004681 -0.005546 2.21244 9.21839 6.17018 -0.015343 -0.006617 0.005080 2.07335 7.93741 4.03925 -0.013975 -0.010901 0.006455 6.49456 11.56330 6.66951 -0.004088 0.010510 0.012067 7.51887 0.08921 7.67062 0.003123 0.000261 0.001327 3.61068 1.73180 8.45615 -0.005833 0.005317 -0.000657 2.58009 13.15081 7.46045 0.000174 0.002314 0.006992 5.36937 6.19266 9.63640 -0.002132 0.013641 -0.001959 8.94064 3.30451 11.80645 0.002710 -0.006560 0.005877 10.29278 7.69720 0.77815 -0.002037 -0.004438 0.007528 12.03890 9.43132 0.84152 0.006198 0.001697 -0.011025 10.14210 11.48412 10.97518 0.002027 0.000534 -0.021509 8.40015 9.74011 10.87562 -0.012236 -0.001458 -0.013835 1.24844 11.83897 0.08127 0.009494 0.002502 -0.009752 1.81186 12.53513 2.40642 0.016590 -0.007866 -0.030398 11.08389 13.07081 3.23270 -0.002336 -0.000375 -0.021553 10.51760 12.27542 0.95912 -0.000221 0.006895 -0.010142 1.47927 1.83580 7.57054 0.006168 0.001598 -0.000316 10.92559 12.22236 7.66868 -0.014036 -0.013501 -0.006716 9.81025 1.11364 11.87774 -0.007545 -0.000069 0.015272 9.16180 1.89438 0.72020 -0.001031 -0.003504 0.001246 13.28514 2.68770 1.65356 0.007809 -0.001492 0.005224 0.48592 1.85327 12.82431 0.022377 0.000352 0.019804 8.97680 4.06460 1.16840 0.003176 0.000597 0.009374 7.05777 5.24202 2.20904 -0.016870 0.007910 -0.012930 8.48940 4.14314 6.11066 -0.010568 0.003537 0.016854 10.39517 2.90624 5.05885 0.002058 0.001709 0.020095 7.26336 9.10292 7.18565 0.006975 0.006248 -0.000458 3.14445 6.15454 7.13045 -0.009478 -0.004307 -0.002279 1.12196 10.14321 9.23936 0.002436 0.006992 0.001901 13.42907 12.13743 9.88634 0.000337 0.000513 -0.001029 3.59128 0.33218 11.48486 0.001797 0.004947 0.008901 4.75892 11.68221 10.98193 -0.000937 0.002016 0.008280 13.23460 3.36547 11.17498 0.007582 -0.001800 -0.026964 11.51297 3.42266 9.38004 -0.016320 -0.003237 0.009764 1.17469 5.01265 6.87936 0.001831 -0.003278 -0.009197 2.91292 4.40219 8.53158 -0.018188 -0.003576 0.000191 11.82457 7.29503 3.68637 0.006421 -0.007769 -0.005873 9.73682 8.41997 8.18865 -0.002513 0.000684 0.004801 7.79508 10.64767 2.42975 0.003007 -0.008333 0.003961 6.36601 12.54209 1.71656 0.007755 0.002028 0.015041 7.86246 1.43275 4.98750 0.000920 0.007593 0.004411 9.30287 12.99830 5.70888 0.006027 0.010708 0.011140 4.00679 2.70526 3.03276 -0.008475 0.010544 0.018021 2.83284 3.45318 0.95498 -0.007515 0.008256 0.008740 5.87752 1.54096 11.97629 -0.004663 -0.000545 0.006538 7.06931 0.86650 0.61717 0.019759 -0.011356 -0.007344 11.26665 6.63242 10.28758 -0.006959 -0.006207 0.000718 3.75759 2.87399 12.12623 -0.006727 0.000204 0.016575 ----------------------------------------------------------------------------------- total drift: -0.032066 -0.056034 0.014079 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4284837630 eV energy without entropy= -1428.4752175844 energy(sigma->0) = -1428.44406170 d Force = 0.6311960E-03[ 0.461E-03, 0.802E-03] d Energy = 0.6487715E-03-0.176E-04 d Force = 0.1960614E+01[ 0.196E+01, 0.196E+01] d Ewald = 0.1960615E+01-0.144E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000649 1 .order -0.000631 -0.000802 -0.000461 (g-gl).g = 0.443E-02 g.g = 0.405E-02 gl.gl = 0.356E-02 g(Force) = 0.405E-02 g(Stress)= 0.000E+00 ortho = 0.880E-04 gamma = 1.24640 trial = 0.19269 opt step = 0.45326 (harmonic = 0.45326) maximal distance =0.00226578 next E = -1428.428778 (d E = -0.00094) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4683270E-04 (-0.2339630E-01) number of electron 692.0000047 magnetization augmentation part 29.5239834 magnetization free energy = -0.142842853192E+04 energy without entropy= -0.142847527104E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3874286E-03 (-0.5031702E-03) number of electron 692.0000047 magnetization augmentation part 29.5248514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9272 0.9272 free energy = -0.142842891935E+04 energy without entropy= -0.142847565509E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.2724670E-04 (-0.1346014E-04) number of electron 692.0000047 magnetization augmentation part 29.5242075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4446 0.9482 1.9410 free energy = -0.142842889210E+04 energy without entropy= -0.142847570712E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 4) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.2027809E-07 (-0.8210411E-05) number of electron 692.0000047 magnetization augmentation part 29.5242075 magnetization free energy = -0.142842889208E+04 energy without entropy= -0.142847563422E+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 -57.1068 2 -55.1911 3 -55.2103 4 -57.1287 5 -55.0497 6 -55.2570 7 -55.2730 8 -55.1570 9 -57.1947 10 -57.2189 11 -55.3091 12 -54.3921 13 -54.2751 14 -55.8258 15 -54.3312 16 -54.4470 17 -55.6370 18 -54.2214 19 -54.3167 20 -55.3623 21 -54.3719 22 -54.2101 23 -57.3849 24 -55.4917 25 -55.4875 26 -57.4251 27 -55.3900 28 -55.4974 29 -55.4621 30 -55.3102 31 -57.3585 32 -57.4067 33 -55.2689 34 -54.0716 35 -54.0258 36 -55.3786 37 -53.8273 38 -54.0939 39 -55.5277 40 -54.0934 41 -54.2573 42 -55.1990 43 -54.2255 44 -54.0837 45 -57.2632 46 -55.2914 47 -55.3708 48 -57.2549 49 -55.2378 50 -55.4412 51 -55.2107 52 -55.1578 53 -56.9030 54 -57.4527 55 -55.3234 56 -54.1592 57 -54.2507 58 -55.6552 59 -54.1351 60 -54.2282 61 -55.9337 62 -54.3444 63 -54.5185 64 -55.3591 65 -54.6270 66 -54.4673 67 -57.1766 68 -55.3543 69 -55.3580 70 -57.2455 71 -55.1974 72 -55.3010 73 -55.3467 74 -55.2753 75 -57.2892 76 -57.1390 77 -55.2753 78 -54.1386 79 -54.1901 80 -55.7164 81 -54.0980 82 -54.1507 83 -56.4116 84 -54.9859 85 -54.9810 86 -55.9980 87 -55.1429 88 -54.5810 89 -57.8305 90 -55.5602 91 -55.5642 92 -57.6752 93 -55.3705 94 -55.3996 95 -55.3816 96 -55.3628 97 -57.3082 98 -57.2506 99 -55.3949 100 -54.4961 101 -54.3818 102 -55.8084 103 -54.2636 104 -54.4722 105 -55.4023 106 -53.7306 107 -53.7963 108 -53.5925 109 -53.9273 110 -53.9910 111 -70.2318 112 -70.5672 113 -70.8701 114 -70.8288 115 -70.6432 116 -70.5314 117 -70.5586 118 -70.6591 119 -71.1428 120 -70.7555 121 -77.2329 122 -75.8037 123 -75.7722 124 -75.8975 125 -75.9629 126 -76.8101 127 -76.0616 128 -76.1493 129 -76.1039 130 -76.1135 131 -77.2697 132 -76.0479 133 -75.8944 134 -75.4926 135 -75.7188 136 -77.1611 137 -75.8065 138 -75.9800 139 -75.9773 140 -75.8487 141 -77.0711 142 -76.6548 143 -76.4025 144 -76.0232 145 -75.9437 146 -37.9144 147 -38.0634 148 -37.5795 149 -37.5940 150 -37.7210 151 -37.7302 152 -37.4451 153 -37.4685 154 -37.7153 155 -37.6157 156 -38.3726 157 -38.1769 158 -37.2376 159 -37.3665 160 -36.9095 161 -37.2377 162 -37.2993 163 -37.3803 164 -37.5370 165 -37.3990 166 -38.2547 167 -38.0881 168 -37.2087 169 -37.6840 170 -37.3751 171 -37.4047 172 -37.5841 173 -37.6882 174 -38.0009 175 -37.8312 176 -38.1438 177 -38.2314 178 -37.2342 179 -37.6414 180 -37.3359 181 -37.1654 182 -37.8225 183 -38.0706 184 -38.1487 185 -37.6997 186 -38.2945 187 -38.3283 188 -37.6564 189 -37.6909 190 -37.5559 191 -37.7781 192 -36.8349 193 -36.9945 194 -37.2927 195 -37.5287 196 -39.8206 197 -36.7586 E-fermi : -0.3339 XC(G=0): -7.3925 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9464 2.00000 2 -22.6501 2.00000 3 -22.6457 2.00000 4 -22.6155 2.00000 5 -22.5904 2.00000 6 -22.5368 2.00000 7 -22.5082 2.00000 8 -22.4924 2.00000 9 -22.4224 2.00000 10 -22.4005 2.00000 11 -22.3600 2.00000 12 -22.3563 2.00000 13 -22.3150 2.00000 14 -22.2493 2.00000 15 -22.1842 2.00000 16 -22.0648 2.00000 17 -22.0449 2.00000 18 -21.9334 2.00000 19 -21.8829 2.00000 20 -21.8513 2.00000 21 -21.8442 2.00000 22 -21.8136 2.00000 23 -21.7608 2.00000 24 -21.6982 2.00000 25 -21.4607 2.00000 26 -20.2375 2.00000 27 -19.9192 2.00000 28 -19.8524 2.00000 29 -19.8376 2.00000 30 -19.7479 2.00000 31 -19.7099 2.00000 32 -19.6899 2.00000 33 -19.6672 2.00000 34 -19.6200 2.00000 35 -19.3431 2.00000 36 -18.1260 2.00000 37 -18.0651 2.00000 38 -17.9464 2.00000 39 -17.9008 2.00000 40 -17.7083 2.00000 41 -17.2427 2.00000 42 -17.1002 2.00000 43 -17.0799 2.00000 44 -16.9343 2.00000 45 -16.8626 2.00000 46 -16.8084 2.00000 47 -16.7296 2.00000 48 -16.6524 2.00000 49 -16.5515 2.00000 50 -16.3497 2.00000 51 -15.9802 2.00000 52 -15.9142 2.00000 53 -15.8228 2.00000 54 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104 -10.9583 2.00000 105 -10.9368 2.00000 106 -10.8610 2.00000 107 -10.7980 2.00000 108 -10.6467 2.00000 109 -10.6098 2.00000 110 -10.5225 2.00000 111 -10.5013 2.00000 112 -10.4895 2.00000 113 -10.3746 2.00000 114 -10.3344 2.00000 115 -10.2935 2.00000 116 -10.2312 2.00000 117 -10.2219 2.00000 118 -10.1579 2.00000 119 -10.1387 2.00000 120 -10.0590 2.00000 121 -10.0073 2.00000 122 -9.9625 2.00000 123 -9.8728 2.00000 124 -9.7518 2.00000 125 -9.6674 2.00000 126 -9.5260 2.00000 127 -9.4226 2.00000 128 -9.3765 2.00000 129 -9.2775 2.00000 130 -9.1690 2.00000 131 -9.1350 2.00000 132 -9.0723 2.00000 133 -9.0548 2.00000 134 -8.9998 2.00000 135 -8.9065 2.00000 136 -8.8125 2.00000 137 -8.7743 2.00000 138 -8.7547 2.00000 139 -8.7366 2.00000 140 -8.6606 2.00000 141 -8.6512 2.00000 142 -8.4218 2.00000 143 -8.3572 2.00000 144 -8.3017 2.00000 145 -8.2366 2.00000 146 -8.0991 2.00000 147 -8.0648 2.00000 148 -8.0387 2.00000 149 -7.9713 2.00000 150 -7.8665 2.00000 151 -7.8219 2.00000 152 -7.8058 2.00000 153 -7.7570 2.00000 154 -7.7480 2.00000 155 -7.6753 2.00000 156 -7.6322 2.00000 157 -7.5873 2.00000 158 -7.5306 2.00000 159 -7.4879 2.00000 160 -7.3833 2.00000 161 -7.3460 2.00000 162 -7.3010 2.00000 163 -7.2547 2.00000 164 -7.1694 2.00000 165 -7.1522 2.00000 166 -7.1133 2.00000 167 -7.1008 2.00000 168 -7.0761 2.00000 169 -7.0747 2.00000 170 -7.0608 2.00000 171 -7.0080 2.00000 172 -6.9863 2.00000 173 -6.9770 2.00000 174 -6.9652 2.00000 175 -6.9218 2.00000 176 -6.8889 2.00000 177 -6.8703 2.00000 178 -6.8465 2.00000 179 -6.8115 2.00000 180 -6.7782 2.00000 181 -6.7664 2.00000 182 -6.7527 2.00000 183 -6.7025 2.00000 184 -6.6944 2.00000 185 -6.6423 2.00000 186 -6.6391 2.00000 187 -6.6166 2.00000 188 -6.5918 2.00000 189 -6.5414 2.00000 190 -6.5287 2.00000 191 -6.4751 2.00000 192 -6.4340 2.00000 193 -6.4136 2.00000 194 -6.3905 2.00000 195 -6.3536 2.00000 196 -6.3346 2.00000 197 -6.3307 2.00000 198 -6.3123 2.00000 199 -6.2925 2.00000 200 -6.2474 2.00000 201 -6.2290 2.00000 202 -6.1843 2.00000 203 -6.1488 2.00000 204 -6.1348 2.00000 205 -6.1025 2.00000 206 -6.0792 2.00000 207 -6.0638 2.00000 208 -6.0535 2.00000 209 -6.0087 2.00000 210 -5.9877 2.00000 211 -5.9620 2.00000 212 -5.9513 2.00000 213 -5.9058 2.00000 214 -5.8989 2.00000 215 -5.8728 2.00000 216 -5.8624 2.00000 217 -5.8449 2.00000 218 -5.8203 2.00000 219 -5.8097 2.00000 220 -5.7798 2.00000 221 -5.7557 2.00000 222 -5.7265 2.00000 223 -5.7113 2.00000 224 -5.6658 2.00000 225 -5.6458 2.00000 226 -5.6386 2.00000 227 -5.5936 2.00000 228 -5.5727 2.00000 229 -5.5292 2.00000 230 -5.5049 2.00000 231 -5.4882 2.00000 232 -5.4707 2.00000 233 -5.4662 2.00000 234 -5.4179 2.00000 235 -5.4064 2.00000 236 -5.3516 2.00000 237 -5.3276 2.00000 238 -5.3078 2.00000 239 -5.2787 2.00000 240 -5.2625 2.00000 241 -5.2373 2.00000 242 -5.2076 2.00000 243 -5.1886 2.00000 244 -5.1585 2.00000 245 -5.1368 2.00000 246 -5.1243 2.00000 247 -5.0738 2.00000 248 -5.0554 2.00000 249 -5.0462 2.00000 250 -5.0324 2.00000 251 -5.0087 2.00000 252 -4.9630 2.00000 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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 904.81754 904.81754 904.81754 Ewald -3821.60064 41.90969 -3049.61445 -202.01118 2245.95521 1090.27321 Hartree 5978.42053 9615.45347 6477.00765 -322.65401 1143.15263 190.57202 E(xc) -2773.13054 -2775.05933 -2772.98529 0.98502 5.77235 4.83966 Local -10794.32027-18388.00777-12125.72016 551.37676 -3317.85826 -1202.06327 n-local -1260.71995 -1259.51556 -1258.61366 -8.10776 -0.22513 -5.07105 augment 136.99507 139.29879 140.71623 -0.36952 2.29545 0.25059 Kinetic 11612.03891 11708.34969 11669.94382 -17.89589 -79.16717 -74.91757 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.4993461 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0.265E+01] d Ewald = 0.2649568E+01 0.128E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5482702E-03 (-0.9579189E-02) number of electron 692.0000047 magnetization augmentation part 29.5231088 magnetization free energy = -0.142842944037E+04 energy without entropy= -0.142847619400E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1528375E-03 (-0.2097437E-03) number of electron 692.0000047 magnetization augmentation part 29.5235992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9624 0.9624 free energy = -0.142842959321E+04 energy without entropy= -0.142847637023E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1236057E-04 (-0.6332244E-05) number of electron 692.0000047 magnetization augmentation part 29.5233186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4505 0.9624 1.9386 free energy = -0.142842958085E+04 energy without entropy= -0.142847639927E+04 -------------------------------------------------------------------------------------------------------- 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Kinetic 11611.89197 11708.23723 11669.74796 -17.89871 -79.23299 -74.91252 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.5883248 -12.8842286 -14.5725145 1.3522172 -0.1230726 3.8592477 in kB -11.5861112 -8.4873407 -9.5994801 0.8907579 -0.0810727 2.5422361 external PRESSURE = -9.8909774 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59482 5.99037 11.80871 0.002130 -0.001683 0.004200 0.29300 6.68678 12.40279 0.001295 -0.002334 0.000158 0.37841 7.96133 11.82471 0.002023 -0.003581 0.002557 12.76602 8.07840 10.79645 0.013909 -0.003136 0.013019 1.30460 8.90243 12.25816 0.002855 0.003467 -0.004283 2.12483 8.48374 13.29900 -0.007765 -0.003696 -0.005125 2.05306 7.19969 0.45510 -0.006834 0.001984 -0.005243 1.13952 6.25090 0.01365 -0.010687 -0.015050 -0.002428 2.90765 7.16711 1.66915 -0.000559 0.006467 -0.001731 3.02251 9.31261 0.73317 -0.001039 -0.002804 0.007161 3.66725 9.06100 3.09643 0.007182 0.017724 -0.006336 4.59831 10.08782 3.23619 0.000964 0.002221 0.000128 4.67825 10.80379 4.43121 0.005792 0.003357 -0.004187 3.82183 10.46946 5.47781 -0.000914 -0.005085 -0.008882 2.89199 9.43115 5.34437 -0.001770 0.003242 0.005885 2.81419 8.72690 4.15745 -0.000903 -0.002276 -0.005302 4.46479 12.27158 6.98757 0.001873 -0.002159 0.003293 5.85291 12.37159 7.01476 0.001709 0.002696 0.004139 6.43557 0.03200 7.58260 0.007115 -0.004344 -0.003513 5.62552 1.04135 8.10388 0.003300 -0.009544 0.005598 4.23283 0.94831 8.03111 -0.000795 0.006285 0.002056 3.65725 13.29545 7.46784 -0.000051 0.001861 0.001383 7.18324 2.06478 9.79476 -0.002206 0.005552 0.003458 7.30088 3.43427 10.36454 0.003941 0.000277 0.004777 6.33957 4.24688 9.75550 0.003635 -0.008032 -0.002343 5.65280 3.44950 8.71820 0.004383 0.007139 0.004356 6.13270 5.57631 10.10802 0.001470 0.005047 0.002450 7.00658 6.05953 11.07308 0.001783 0.001711 0.003676 7.98815 5.25491 11.65739 0.000969 0.006588 0.005204 8.16040 3.91135 11.34754 -0.001436 -0.004586 -0.001151 8.84368 6.11000 12.50673 -0.016963 -0.004928 -0.001746 7.19920 7.45256 11.55484 0.002823 -0.001424 0.001992 9.26166 8.56533 12.49126 0.008655 0.006291 -0.000583 10.27025 8.50584 0.05505 0.003243 -0.003469 0.012106 11.26307 9.47536 0.07746 0.010188 -0.000386 0.004517 11.22936 10.52702 12.56975 -0.002385 -0.001639 -0.005952 10.18810 10.63269 11.64957 0.002756 0.009882 -0.017128 9.20585 9.64993 11.60213 -0.004073 0.008769 -0.010526 12.58456 11.97315 0.40337 0.007664 -0.001634 -0.007163 0.45398 12.10337 0.77517 -0.000263 -0.000933 0.004273 0.77357 12.50221 2.07779 -0.001499 -0.006329 0.000459 13.21356 12.80199 2.96743 0.005505 -0.001291 0.004240 11.87850 12.77949 2.54262 0.007555 -0.003922 0.001911 11.55828 12.35008 1.27178 0.001509 0.001819 0.000263 12.56504 12.31297 5.25685 0.011939 0.003278 -0.011714 12.61636 13.02921 6.53442 0.007746 -0.000188 -0.018010 0.19891 0.47980 6.46923 -0.004712 -0.002990 -0.010612 0.68246 0.53253 5.04711 -0.005904 -0.008630 -0.009586 0.61620 1.17291 7.60080 0.003755 -0.001883 0.000497 13.31608 0.96800 8.74692 -0.003443 -0.005827 0.009094 12.15239 0.20431 8.72091 0.000659 0.005927 0.011809 11.78883 12.88997 7.63520 -0.004882 -0.007238 -0.002133 11.45585 0.30887 10.01264 0.004386 0.010504 0.004405 0.04619 1.49295 10.15915 -0.006564 0.001114 -0.002875 11.92360 1.47257 12.16707 -0.003081 -0.000950 -0.017350 10.57353 1.48596 12.56001 0.000115 0.006750 0.010294 10.20912 1.93236 0.42423 0.005821 -0.001707 0.004228 11.18408 2.39771 1.30758 -0.001097 -0.005214 0.006513 12.52923 2.36585 0.93683 0.003329 -0.003385 -0.002520 12.90111 1.89293 13.08666 -0.000632 0.003456 -0.001012 9.78775 3.38780 3.05588 0.002030 -0.000044 -0.001915 8.84292 4.02742 2.24728 -0.002427 0.003994 -0.008268 7.77333 4.70685 2.83401 -0.009701 0.003555 -0.015114 7.63993 4.74937 4.21895 0.003141 0.002435 -0.003283 8.58104 4.09315 5.02404 -0.008530 0.000410 0.010424 9.64414 3.41029 4.44976 0.005735 -0.004238 0.015598 5.40632 5.37662 5.37374 -0.002931 0.007822 0.004418 5.13149 6.51897 6.31917 -0.000270 -0.004001 -0.007449 6.24163 7.37286 6.30962 -0.008618 -0.005546 -0.006685 7.18537 6.88297 5.28278 -0.008921 -0.001143 0.004061 6.38904 8.45194 7.17698 -0.000448 0.000008 0.000326 5.31999 8.65867 8.03615 -0.008263 0.001357 0.007556 4.16563 7.87430 7.99583 -0.007300 0.005788 0.006125 4.03903 6.77182 7.14828 -0.004494 -0.001385 -0.000369 3.16289 8.49906 8.90409 0.000651 0.005737 0.002465 5.12147 9.75873 9.00901 -0.002668 0.002045 0.003496 3.05925 10.79077 9.97205 -0.006586 -0.005239 -0.002911 1.69621 10.94538 9.69654 -0.001556 -0.002534 -0.000074 1.02740 12.11478 10.04705 -0.005260 -0.007779 -0.002218 1.73132 13.19371 10.58900 -0.004691 -0.006377 -0.001663 3.06153 12.99881 10.97400 0.001413 -0.003840 0.003760 3.71833 11.80145 10.69301 -0.001455 -0.010577 -0.000859 1.49384 3.64391 10.00979 0.002184 0.014806 0.008177 0.09454 3.06692 10.16414 -0.010679 -0.013671 0.014073 12.56860 3.59189 9.17772 -0.002385 -0.000171 -0.004697 12.96504 4.30501 8.09827 0.008531 -0.006447 -0.007891 0.90264 4.53154 7.81960 0.007464 -0.003027 -0.002481 1.85968 4.18651 8.71100 0.008142 -0.003476 -0.013564 11.07394 5.86313 7.88998 -0.000645 -0.012655 -0.007945 10.87187 6.99500 6.98178 -0.008778 -0.001296 -0.002904 11.51672 6.71412 5.76845 0.001166 0.001352 -0.009484 12.30222 5.46886 5.94902 -0.004428 -0.004941 0.019790 11.39249 7.54262 4.65643 -0.000110 -0.003801 -0.005615 10.63514 8.68794 4.87512 -0.006202 -0.001678 0.000707 10.11317 9.01646 6.12828 -0.005845 -0.004414 0.009804 10.18910 8.17660 7.22687 -0.002959 0.015262 -0.003884 9.33550 10.26371 6.00818 0.003146 0.002716 -0.006906 10.10115 9.67271 3.89891 0.000208 0.000565 0.012185 8.61817 11.69721 4.12669 -0.021284 0.010657 -0.005534 7.81954 11.58563 2.98480 -0.011049 -0.009215 -0.016034 7.02406 12.65693 2.57813 -0.003775 -0.006038 -0.006626 7.03049 0.37203 3.32656 -0.006379 0.002670 -0.001718 7.87480 0.49710 4.43453 0.000796 0.006471 0.002622 8.66905 12.90689 4.82964 0.001144 0.005685 0.006509 5.58066 1.73060 1.93677 0.006369 0.005865 0.004580 4.39299 2.45886 2.04315 0.001504 0.000178 -0.004827 3.75112 2.87096 0.87858 0.002425 -0.005358 -0.009991 4.27535 2.54995 13.02636 0.007464 -0.004127 -0.012301 5.45990 1.81849 12.94458 -0.008294 -0.000625 -0.002978 6.13298 1.41591 0.69355 0.005466 -0.004643 -0.003550 12.05186 6.88437 10.89543 -0.001915 -0.006994 0.007549 3.41275 8.48381 1.82214 -0.010083 0.005501 0.006959 6.18854 2.15165 8.78578 0.008727 -0.003532 0.007813 8.40178 7.44551 12.30546 0.000536 0.001543 0.006165 13.39811 13.01061 4.36376 -0.002841 0.003526 -0.008779 12.28149 1.05205 10.85563 -0.003602 0.004319 -0.010411 6.71621 5.63042 4.86760 -0.009243 0.000480 -0.003050 3.76406 9.66517 9.44359 -0.005013 0.004557 -0.001722 12.04429 5.03162 7.29346 -0.002587 -0.009627 -0.001136 9.31184 10.57981 4.64600 -0.008659 0.008076 -0.000112 3.78352 11.09625 6.69752 -0.008316 -0.001365 -0.007740 12.17096 4.86814 12.05355 -0.005051 -0.004713 0.006110 12.52299 8.98247 10.00925 0.008524 -0.006766 0.007651 3.10453 6.23991 2.43973 -0.003584 -0.003594 -0.013325 3.32309 10.48795 0.59678 0.010027 -0.008349 0.000676 12.25907 11.47005 12.55461 0.005500 0.005729 -0.011361 7.76420 1.04965 10.13773 -0.004807 0.003479 -0.000746 4.79284 3.82252 7.93168 0.005740 0.011556 0.002586 9.76775 5.75124 13.21898 -0.009971 -0.000382 -0.000436 6.48701 8.42244 11.34187 -0.004775 0.003020 -0.000243 10.93846 2.77630 2.61719 -0.000798 -0.001895 0.008209 11.95573 11.27949 5.01476 0.007746 0.006780 0.004354 1.50905 1.27077 4.54283 0.002130 -0.003307 0.008231 10.34541 13.31721 10.26112 0.010685 0.004756 -0.006380 2.25637 3.72025 10.97996 -0.003437 -0.001893 -0.016940 1.23098 1.01039 10.79720 0.004585 0.009632 -0.006605 4.70930 4.42604 5.08522 -0.008883 0.013414 0.007374 8.18262 7.43767 4.84171 -0.008120 0.008287 0.007083 2.02260 8.10085 9.11287 0.002848 -0.008382 -0.001490 5.93194 10.60168 9.34657 0.001875 -0.009420 -0.005891 6.20003 1.44243 3.13960 0.011891 0.002709 0.004965 10.51586 5.64861 8.96507 0.006035 0.004723 -0.012322 13.05249 4.91015 5.16853 0.008069 -0.013786 0.001013 8.77890 10.87875 6.91485 0.003682 -0.003452 -0.013282 10.24054 9.69567 2.69078 0.000890 -0.003000 0.028913 1.34199 9.91097 11.85307 0.008939 0.002462 0.002290 1.04491 5.26535 0.46962 -0.004297 -0.010725 0.001071 5.23335 10.35651 2.39498 0.010257 0.002098 0.004069 5.38369 11.62692 4.52756 0.005016 -0.004763 -0.007314 2.21222 9.21933 6.16980 -0.013553 -0.008834 0.000656 2.07295 7.93707 4.03977 -0.005098 -0.001428 0.004282 6.49402 11.56332 6.67050 0.003573 0.001844 0.007189 7.51903 0.08935 7.67092 0.002787 -0.001274 0.000802 3.61103 1.73241 8.45594 -0.004223 0.005451 0.000701 2.58002 13.15125 7.46132 0.000369 0.003773 0.006694 5.36997 6.19324 9.63633 -0.001349 0.010561 -0.002094 8.94055 3.30490 11.80740 0.000001 -0.004764 0.004327 10.29290 7.69827 0.77837 0.000875 0.003892 0.002256 12.03968 9.43174 0.83953 0.006492 0.003822 -0.009263 10.14227 11.48333 10.97301 0.001256 -0.002286 -0.019150 8.39997 9.73959 10.87518 -0.006512 -0.002180 -0.009852 1.24828 11.83838 0.07874 0.021325 0.001203 -0.013574 1.81323 12.53439 2.40345 0.024510 -0.006808 -0.021503 11.08481 13.07098 3.23031 -0.003695 -0.001121 -0.019826 10.51858 12.27556 0.95684 0.003350 0.007326 -0.008066 1.47927 1.83525 7.57080 0.017129 0.009288 -0.003045 10.92637 12.22258 7.66812 -0.008792 -0.009550 -0.007049 9.81030 1.11393 11.87963 -0.017646 -0.005122 0.006286 9.16198 1.89464 0.72205 -0.001807 -0.003635 0.001268 13.28442 2.68792 1.65525 0.010806 -0.003444 0.000228 0.48639 1.85291 12.82655 0.021399 -0.000711 0.013861 8.97774 4.06406 1.17000 0.005810 0.000149 -0.001572 7.05743 5.24149 2.20826 -0.004656 -0.000685 -0.007556 8.48756 4.14375 6.11061 -0.010643 0.003974 0.021995 10.39460 2.90720 5.06076 0.001232 0.001031 0.022435 7.26268 9.10277 7.18581 0.006744 0.006654 0.000520 3.14387 6.15478 7.13014 -0.012341 -0.005672 -0.000913 1.12176 10.14375 9.23910 0.000876 0.006363 0.002636 13.42900 12.13790 9.88618 -0.003178 0.000961 -0.000753 3.59064 0.33219 11.48518 0.006091 0.008401 0.012313 4.75842 11.68233 10.98290 0.003330 0.000683 0.009241 13.23558 3.36522 11.17513 0.001599 0.003610 -0.011779 11.51251 3.42204 9.38102 -0.008438 -0.000388 0.005415 1.17431 5.01188 6.87901 -0.001977 -0.008497 0.003099 2.91224 4.40154 8.53122 -0.002466 0.000377 -0.003777 11.82383 7.29571 3.68619 0.007202 -0.008072 -0.007969 9.73729 8.41947 8.18876 -0.002713 -0.000981 0.006492 7.79467 10.64810 2.42971 0.002252 -0.000403 0.008482 6.36599 12.54305 1.71774 0.004288 0.001007 0.009003 7.86335 1.43306 4.98838 0.001622 0.013168 0.007892 9.30319 12.99809 5.70837 0.012485 0.011106 0.021853 4.00696 2.70581 3.03246 -0.008380 0.010217 0.018517 2.83255 3.45411 0.95502 -0.009362 0.008906 0.007697 5.87648 1.54099 11.97628 0.000110 -0.003884 0.001286 7.07016 0.86625 0.61642 -0.003159 0.000876 -0.003338 11.26589 6.63219 10.28810 -0.006122 -0.008195 0.001760 3.75652 2.87378 12.12630 -0.004691 0.000369 0.010496 ----------------------------------------------------------------------------------- total drift: -0.029429 -0.054941 0.012724 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4295805520 eV energy without entropy= -1428.4763492895 energy(sigma->0) = -1428.44517013 d Force = 0.6542379E-03[ 0.478E-03, 0.831E-03] d Energy = 0.6884677E-03-0.342E-04 d Force = 0.2074816E+01[ 0.207E+01, 0.208E+01] d Ewald = 0.2074816E+01 0.173E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000688 1 .order -0.000654 -0.000831 -0.000478 (g-gl).g = 0.251E-02 g.g = 0.324E-02 gl.gl = 0.405E-02 g(Force) = 0.324E-02 g(Stress)= 0.000E+00 ortho = 0.243E-03 gamma = 0.62090 trial = 0.24480 opt step = 0.57642 (harmonic = 0.57642) maximal distance =0.00221005 next E = -1428.429870 (d E = -0.00098) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.9567128E-04 (-0.1755167E-01) number of electron 692.0000047 magnetization augmentation part 29.5219506 magnetization free energy = -0.142842967652E+04 energy without entropy= -0.142847642147E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2823251E-03 (-0.3801666E-03) number of electron 692.0000047 magnetization augmentation part 29.5225207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9639 0.9639 free energy = -0.142842995885E+04 energy without entropy= -0.142847675059E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.2201535E-04 (-0.1139982E-04) number of electron 692.0000047 magnetization augmentation part 29.5221722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4635 0.9646 1.9624 free energy = -0.142842993683E+04 energy without entropy= -0.142847677548E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 4) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.1071348E-05 (-0.5959239E-05) number of electron 692.0000047 magnetization augmentation part 29.5221722 magnetization free energy = -0.142842993576E+04 energy without entropy= -0.142847670596E+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 -57.1052 2 -55.1919 3 -55.2106 4 -57.1286 5 -55.0498 6 -55.2580 7 -55.2739 8 -55.1573 9 -57.1974 10 -57.2195 11 -55.3105 12 -54.3925 13 -54.2757 14 -55.8256 15 -54.3323 16 -54.4487 17 -55.6379 18 -54.2206 19 -54.3164 20 -55.3626 21 -54.3724 22 -54.2103 23 -57.3834 24 -55.4923 25 -55.4874 26 -57.4262 27 -55.3907 28 -55.4979 29 -55.4622 30 -55.3110 31 -57.3585 32 -57.4076 33 -55.2695 34 -54.0723 35 -54.0259 36 -55.3794 37 -53.8277 38 -54.0946 39 -55.5274 40 -54.0940 41 -54.2584 42 -55.2007 43 -54.2259 44 -54.0837 45 -57.2634 46 -55.2923 47 -55.3718 48 -57.2554 49 -55.2392 50 -55.4421 51 -55.2115 52 -55.1595 53 -56.9024 54 -57.4531 55 -55.3250 56 -54.1600 57 -54.2508 58 -55.6561 59 -54.1357 60 -54.2295 61 -55.9356 62 -54.3433 63 -54.5181 64 -55.3582 65 -54.6266 66 -54.4672 67 -57.1754 68 -55.3549 69 -55.3584 70 -57.2460 71 -55.1985 72 -55.3015 73 -55.3471 74 -55.2762 75 -57.2879 76 -57.1385 77 -55.2744 78 -54.1375 79 -54.1888 80 -55.7153 81 -54.0969 82 -54.1500 83 -56.4126 84 -54.9861 85 -54.9838 86 -56.0007 87 -55.1454 88 -54.5828 89 -57.8327 90 -55.5601 91 -55.5643 92 -57.6775 93 -55.3696 94 -55.3986 95 -55.3813 96 -55.3620 97 -57.3095 98 -57.2493 99 -55.3952 100 -54.4958 101 -54.3806 102 -55.8089 103 -54.2633 104 -54.4720 105 -55.4031 106 -53.7329 107 -53.7976 108 -53.5928 109 -53.9277 110 -53.9940 111 -70.2305 112 -70.5692 113 -70.8716 114 -70.8299 115 -70.6421 116 -70.5305 117 -70.5555 118 -70.6573 119 -71.1442 120 -70.7574 121 -77.2324 122 -75.7988 123 -75.7752 124 -75.9013 125 -75.9590 126 -76.8109 127 -76.0553 128 -76.1519 129 -76.1048 130 -76.1129 131 -77.2746 132 -76.0465 133 -75.8940 134 -75.4910 135 -75.7138 136 -77.1609 137 -75.8065 138 -75.9855 139 -75.9770 140 -75.8481 141 -77.0694 142 -76.6589 143 -76.4029 144 -76.0258 145 -75.9412 146 -37.9154 147 -38.0643 148 -37.5821 149 -37.5894 150 -37.7137 151 -37.7262 152 -37.4514 153 -37.4680 154 -37.7142 155 -37.6182 156 -38.3692 157 -38.1747 158 -37.2366 159 -37.3711 160 -36.9117 161 -37.2354 162 -37.2953 163 -37.3841 164 -37.5386 165 -37.3927 166 -38.2578 167 -38.0832 168 -37.2110 169 -37.6798 170 -37.3697 171 -37.4010 172 -37.5906 173 -37.6842 174 -38.0009 175 -37.8361 176 -38.1418 177 -38.2316 178 -37.2371 179 -37.6427 180 -37.3338 181 -37.1663 182 -37.8371 183 -38.0660 184 -38.1403 185 -37.7111 186 -38.2909 187 -38.3256 188 -37.6558 189 -37.6991 190 -37.5598 191 -37.7781 192 -36.8290 193 -36.9937 194 -37.2938 195 -37.5211 196 -39.8177 197 -36.7670 E-fermi : -0.3341 XC(G=0): -7.3928 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9473 2.00000 2 -22.6498 2.00000 3 -22.6433 2.00000 4 -22.6243 2.00000 5 -22.5896 2.00000 6 -22.5366 2.00000 7 -22.5033 2.00000 8 -22.4913 2.00000 9 -22.4215 2.00000 10 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0.009974 0.023975 4.00692 2.70621 3.03259 -0.003309 0.006671 0.006074 2.83228 3.45469 0.95513 -0.005927 0.006146 0.005814 5.87593 1.54098 11.97632 0.004332 -0.006897 -0.002933 7.07068 0.86606 0.61599 -0.021175 0.010711 -0.000761 11.26540 6.63199 10.28834 0.000324 -0.008142 0.007657 3.75597 2.87365 12.12657 -0.009933 0.004420 -0.007307 ----------------------------------------------------------------------------------- total drift: -0.026548 -0.047403 0.015954 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4299357614 eV energy without entropy= -1428.4767059564 energy(sigma->0) = -1428.44552583 d Force = 0.3057022E-03[-0.359E-04, 0.647E-03] d Energy = 0.3552094E-03-0.495E-04 d Force = 0.2808754E+01[ 0.281E+01, 0.281E+01] d Ewald = 0.2808754E+01 0.360E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4025301E-03 (-0.8815701E-02) number of electron 692.0000047 magnetization augmentation part 29.5215875 magnetization free energy = -0.142843033936E+04 energy without entropy= -0.142847711854E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1440097E-03 (-0.1906091E-03) number of electron 692.0000047 magnetization augmentation part 29.5219785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9552 0.9552 free energy = -0.142843048337E+04 energy without entropy= -0.142847726032E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 3) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1129354E-04 (-0.5210739E-05) number of electron 692.0000047 magnetization augmentation part 29.5218560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 0.9557 1.9602 free energy = -0.142843047208E+04 energy without entropy= -0.142847729238E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 4) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.2638262E-06 (-0.3259065E-05) number of electron 692.0000047 magnetization augmentation part 29.5218560 magnetization free energy = -0.142843047182E+04 energy without entropy= -0.142847723828E+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 -57.1048 2 -55.1920 3 -55.2107 4 -57.1280 5 -55.0496 6 -55.2579 7 -55.2741 8 -55.1574 9 -57.1975 10 -57.2196 11 -55.3115 12 -54.3930 13 -54.2760 14 -55.8261 15 -54.3325 16 -54.4494 17 -55.6380 18 -54.2206 19 -54.3164 20 -55.3625 21 -54.3725 22 -54.2105 23 -57.3830 24 -55.4919 25 -55.4872 26 -57.4258 27 -55.3907 28 -55.4976 29 -55.4622 30 -55.3109 31 -57.3581 32 -57.4076 33 -55.2698 34 -54.0727 35 -54.0262 36 -55.3799 37 -53.8283 38 -54.0950 39 -55.5272 40 -54.0943 41 -54.2592 42 -55.2015 43 -54.2260 44 -54.0837 45 -57.2633 46 -55.2921 47 -55.3715 48 -57.2554 49 -55.2394 50 -55.4420 51 -55.2113 52 -55.1596 53 -56.9020 54 -57.4526 55 -55.3257 56 -54.1603 57 -54.2507 58 -55.6562 59 -54.1356 60 -54.2301 61 -55.9362 62 -54.3435 63 -54.5188 64 -55.3588 65 -54.6272 66 -54.4680 67 -57.1756 68 -55.3550 69 -55.3585 70 -57.2460 71 -55.1989 72 -55.3016 73 -55.3470 74 -55.2766 75 -57.2877 76 -57.1387 77 -55.2746 78 -54.1374 79 -54.1888 80 -55.7151 81 -54.0973 82 -54.1504 83 -56.4127 84 -54.9851 85 -54.9840 86 -56.0010 87 -55.1450 88 -54.5821 89 -57.8324 90 -55.5597 91 -55.5640 92 -57.6776 93 -55.3692 94 -55.3979 95 -55.3806 96 -55.3616 97 -57.3090 98 -57.2482 99 -55.3952 100 -54.4959 101 -54.3804 102 -55.8091 103 -54.2638 104 -54.4722 105 -55.4039 106 -53.7335 107 -53.7984 108 -53.5933 109 -53.9279 110 -53.9946 111 -70.2295 112 -70.5694 113 -70.8708 114 -70.8297 115 -70.6420 116 -70.5304 117 -70.5565 118 -70.6576 119 -71.1441 120 -70.7566 121 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-74.92587 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.8221430 -13.1427406 -14.8618554 1.4128100 -0.2444858 3.8478423 in kB -11.7401364 -8.6576326 -9.7900802 0.9306727 -0.1610523 2.5347228 external PRESSURE = -10.0626164 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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without entropy= -1428.4772382795 energy(sigma->0) = -1428.44606064 d Force = 0.5036364E-03[ 0.395E-03, 0.612E-03] d Energy = 0.5360538E-03-0.324E-04 d Force = 0.1663567E+01[ 0.166E+01, 0.166E+01] d Ewald = 0.1663566E+01 0.774E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000536 1 .order -0.000504 -0.000612 -0.000395 (g-gl).g = 0.395E-02 g.g = 0.343E-02 gl.gl = 0.324E-02 g(Force) = 0.343E-02 g(Stress)= 0.000E+00 ortho =-0.108E-03 gamma = 1.21839 trial = 0.18538 opt step = 0.52316 (harmonic = 0.52316) maximal distance =0.00288433 next E = -1428.430799 (d E = -0.00086) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4783702E-04 (-0.2919954E-01) number of electron 692.0000048 magnetization augmentation part 29.5209666 magnetization free energy = -0.142843042424E+04 energy without entropy= -0.142847714937E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.4760633E-03 (-0.6231138E-03) number of electron 692.0000048 magnetization augmentation part 29.5215142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9577 0.9577 free energy = -0.142843090031E+04 energy without entropy= -0.142847763982E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.3610981E-04 (-0.1737666E-04) number of electron 692.0000048 magnetization augmentation part 29.5213203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4600 0.9594 1.9606 free energy = -0.142843086420E+04 energy without entropy= -0.142847767933E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 4) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.1784734E-05 (-0.9795708E-05) number of electron 692.0000048 magnetization augmentation part 29.5213203 magnetization free energy = -0.142843086241E+04 energy without entropy= -0.142847758501E+04 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3821.58235 36.89893 -3054.19854 -202.19343 2242.77473 1090.23380 Hartree 5977.54318 9611.69803 6472.53983 -323.70990 1140.97647 190.79226 E(xc) -2773.00704 -2774.94801 -2772.86597 0.98947 5.77007 4.83793 Local -10793.42340-18379.47771-12116.74529 552.84666 -3312.57349 -1202.20174 n-local -1260.56549 -1259.36408 -1258.47703 -8.12224 -0.19516 -5.05594 augment 137.00587 139.31789 140.73615 -0.37759 2.29064 0.24726 Kinetic 11611.19723 11707.77804 11669.12711 -17.97862 -79.37873 -74.95958 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.0144676 -13.2793560 -15.0661954 1.4543523 -0.3354681 3.8939931 in kB -11.8668280 -8.7476265 -9.9246868 0.9580382 -0.2209858 2.5651242 external PRESSURE = -10.1797138 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.491E+02 -.135E+02 -.768E+02 0.526E+02 0.147E+02 0.790E+02 -.357E+01 -.114E+01 -.227E+01 0.837E-03 -.423E-02 0.234E-02 -.554E+02 0.700E+02 -.963E+02 0.559E+02 -.707E+02 0.969E+02 -.526E+00 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2.96478 0.021319 -0.000707 0.011920 11.88026 12.77913 2.53949 0.007573 -0.006443 -0.011650 11.55992 12.35016 1.26845 0.001498 0.002111 -0.008045 12.56693 12.31222 5.25464 0.005457 0.013956 0.001539 12.61768 13.02868 6.53242 -0.013874 -0.002117 0.024322 0.19979 0.47924 6.46807 0.009306 0.008892 -0.008662 0.68366 0.53183 5.04544 -0.005398 -0.001210 0.000215 0.61684 1.17227 7.60042 0.006135 -0.000393 -0.002710 13.31670 0.96760 8.74702 0.003473 0.006240 -0.005527 12.15276 0.20476 8.72101 -0.008118 -0.019710 -0.024442 11.79005 12.88992 7.63425 -0.005041 -0.002570 -0.000388 11.45580 0.31006 10.01290 0.008873 0.001277 -0.017999 0.04617 1.49329 10.15915 0.000715 0.002343 0.011153 11.92331 1.47241 12.16788 0.017252 0.012847 0.005093 10.57351 1.48626 12.56279 -0.000107 -0.003803 -0.017744 10.20965 1.93270 0.42718 -0.015537 -0.010712 -0.002313 11.18428 2.39752 1.31057 0.012263 -0.001245 -0.011969 12.52917 2.36563 0.93830 0.009285 -0.000336 0.016576 12.90141 1.89251 13.08816 0.008634 0.000507 -0.005434 9.78854 3.38789 3.05824 -0.023946 0.011330 0.015555 8.84361 4.02704 2.24869 -0.002937 0.003405 0.008971 7.77264 4.70644 2.83294 -0.003930 0.003873 0.020908 7.63826 4.74986 4.21835 0.016234 -0.015353 -0.012715 8.57882 4.09377 5.02479 0.006984 -0.004535 0.009933 9.64374 3.41059 4.45251 -0.019745 0.015820 -0.005289 5.40476 5.37739 5.37312 -0.008669 -0.010811 -0.003693 5.13027 6.51907 6.31852 -0.015156 0.011233 0.011969 6.24030 7.37298 6.30897 -0.006007 0.009684 0.012828 7.18382 6.88308 5.28223 0.022470 0.014451 -0.013666 6.38796 8.45181 7.17741 0.002040 -0.000280 -0.006890 5.31887 8.65855 8.03710 0.010815 -0.010971 -0.012319 4.16454 7.87427 7.99670 -0.003712 -0.008723 -0.009444 4.03787 6.77195 7.14835 -0.005343 -0.001375 -0.001345 3.16221 8.49896 8.90509 -0.013204 -0.006272 0.000746 5.12076 9.75835 9.00974 -0.020163 -0.005243 0.002528 3.05838 10.79024 9.97295 0.000463 0.004529 0.003159 1.69557 10.94567 9.69712 0.006630 -0.001410 -0.000256 1.02675 12.11489 10.04747 0.001302 0.001780 0.002953 1.73054 13.19362 10.59003 0.008044 -0.003977 -0.000746 3.06097 12.99854 10.97504 0.001605 0.000811 0.006199 3.71773 11.80072 10.69415 -0.003291 0.007080 0.004139 1.49473 3.64471 10.01002 -0.053865 -0.012406 -0.043794 0.09433 3.06664 10.16535 0.019895 0.005178 -0.060319 12.56778 3.59188 9.17799 0.005342 -0.008478 0.012705 12.96527 4.30416 8.09797 -0.020425 -0.017463 0.004946 0.90236 4.53068 7.81970 0.011271 -0.003089 -0.018635 1.85980 4.18558 8.71007 -0.020962 -0.007923 0.011736 11.07325 5.86048 7.88845 0.000319 0.023927 -0.016073 10.87174 6.99405 6.98118 -0.007506 -0.000836 -0.006635 11.51665 6.71377 5.76757 0.001843 -0.010616 0.003223 12.30247 5.46749 5.94763 0.006110 -0.000392 -0.013533 11.39181 7.54304 4.65601 0.002693 -0.003238 -0.006640 10.63457 8.68847 4.87554 -0.002896 -0.012278 0.013091 10.11270 9.01655 6.12907 0.003822 0.006804 -0.011968 10.18942 8.17664 7.22682 0.000297 -0.024038 0.021311 9.33540 10.26433 6.00940 0.000061 -0.007107 -0.014862 10.10075 9.67373 3.90027 -0.001598 -0.006526 0.039410 8.61663 11.69721 4.12720 -0.004555 0.019145 0.005637 7.81857 11.58574 2.98466 0.005991 0.006229 0.021041 7.02412 12.65758 2.57899 0.001686 0.022826 0.021290 7.03077 0.37313 3.32765 0.004327 -0.004858 0.002636 7.87555 0.49828 4.43572 -0.007357 -0.001895 -0.006527 8.66907 12.90699 4.83018 0.001652 0.015447 0.014762 5.58114 1.73124 1.93654 0.004133 -0.000030 0.006274 4.39273 2.45938 2.04234 -0.002816 0.010100 0.025248 3.75044 2.87167 0.87754 -0.000733 -0.003065 0.017323 4.27494 2.54983 13.02539 -0.014541 0.005349 0.029045 5.45885 1.81821 12.94455 0.018176 -0.015356 -0.000366 6.13334 1.41519 0.69319 -0.010829 0.012343 -0.003443 12.05058 6.88332 10.89681 -0.002973 0.004496 -0.004522 3.41251 8.48407 1.82274 -0.008963 -0.011516 -0.017169 6.18982 2.15204 8.78620 -0.008447 0.000469 -0.007356 8.40117 7.44635 12.30670 -0.003981 0.003178 0.001611 13.39911 13.01033 4.36142 0.003142 0.006475 -0.005026 12.28104 1.05297 10.85563 -0.003113 0.005461 0.006283 6.71418 5.63078 4.86632 0.000542 0.016151 0.000233 3.76306 9.66475 9.44458 0.002462 0.007029 -0.002495 12.04455 5.02961 7.29176 -0.011697 -0.004946 0.004649 9.31110 10.58059 4.64720 -0.005998 0.000552 -0.002732 3.78311 11.09643 6.69754 -0.004158 0.008757 0.001635 12.16878 4.86738 12.05377 0.001870 -0.018273 0.018461 12.52296 8.98026 10.00842 0.015017 -0.013556 0.020071 3.10464 6.23894 2.43918 0.001049 0.010671 -0.017090 3.32513 10.48693 0.59619 0.009561 0.011224 -0.004615 12.25999 11.47024 12.55066 0.008129 0.006073 -0.004404 7.76366 1.04995 10.13893 0.013863 -0.025299 0.010997 4.79383 3.82399 7.93234 0.010837 0.000959 0.002325 9.76740 5.75196 13.21928 -0.014624 0.001778 0.002015 6.48695 8.42363 11.34139 0.001340 -0.007410 0.002693 10.93899 2.77662 2.61976 0.009796 -0.004522 0.012271 11.95815 11.27854 5.01321 -0.002042 -0.007537 -0.002984 1.51052 1.27009 4.54186 0.004107 -0.001384 0.003008 10.34548 13.31847 10.26091 -0.007498 0.000362 0.001417 2.25746 3.72111 10.97868 0.032331 0.005292 0.036124 1.23052 1.01061 10.79825 0.004435 0.001110 -0.010780 4.70778 4.42664 5.08471 -0.009657 0.014180 0.009390 8.18174 7.43778 4.84131 -0.039512 -0.010577 0.021243 2.02201 8.10006 9.11371 0.005587 -0.001752 -0.000738 5.93104 10.60119 9.34685 0.015318 0.007505 0.001967 6.20075 1.44382 3.14017 0.002136 0.004126 -0.013915 10.51478 5.64661 8.96339 0.013029 -0.003843 -0.013925 13.05254 4.90934 5.16563 -0.018372 0.005738 0.038705 8.77860 10.87880 6.91607 0.000472 0.003687 -0.003299 10.24082 9.69665 2.69282 0.003758 0.001633 -0.027164 1.34200 9.90983 11.85329 0.007053 0.005723 -0.004335 1.04422 5.26464 0.46961 -0.005635 -0.015953 0.001578 5.23513 10.35604 2.39677 0.010532 0.002554 -0.003136 5.38398 11.62722 4.52814 0.005469 -0.007325 -0.006496 2.21119 9.22024 6.16923 -0.003693 -0.006761 -0.008292 2.07211 7.93653 4.04076 0.009655 0.011765 -0.004014 6.49347 11.56341 6.67231 0.011166 -0.008336 -0.000141 7.51942 0.08947 7.67140 0.008339 -0.004310 -0.000465 3.61130 1.73360 8.45566 0.001083 0.005285 0.002567 2.57993 13.15210 7.46294 0.000922 0.005366 0.004453 5.37079 6.19464 9.63614 0.008083 -0.001219 0.002826 8.94040 3.30520 11.80902 -0.008249 0.000512 -0.000984 10.29312 7.70004 0.77882 0.004210 -0.001486 0.009230 12.04119 9.43255 0.83615 0.021299 0.007215 0.007747 10.14257 11.48207 10.96880 0.002456 0.004628 -0.021043 8.39936 9.73871 10.87402 0.002519 -0.003000 -0.002878 1.24920 11.83760 0.07432 0.002711 0.010698 0.013468 1.81657 12.53294 2.39798 -0.000370 -0.005310 -0.013144 11.08594 13.07116 3.22574 -0.007006 -0.000032 -0.007036 10.52022 12.27616 0.95308 0.004633 0.008048 -0.003902 1.48023 1.83497 7.57101 0.005112 -0.000780 -0.005422 10.92705 12.22238 7.66692 0.004278 0.000405 -0.006804 9.80939 1.11406 11.88271 -0.007384 0.000549 0.014759 9.16218 1.89481 0.72479 0.006379 -0.003758 -0.000711 13.28395 2.68803 1.65768 0.007459 -0.009549 -0.013853 0.48822 1.85235 12.83056 -0.011522 -0.001215 0.007572 8.97943 4.06328 1.17218 0.009968 -0.000287 -0.024707 7.05670 5.24067 2.20671 0.000831 -0.004441 -0.009347 8.48429 4.14485 6.11175 -0.011087 0.004466 0.005461 10.39386 2.90864 5.06477 0.000209 -0.000523 0.022510 7.26204 9.10290 7.18608 -0.007131 -0.003838 0.001246 3.14236 6.15481 7.12963 -0.002583 0.001736 0.001150 1.12151 10.14487 9.23886 -0.008653 -0.007287 -0.003361 13.42871 12.13864 9.88591 -0.010777 -0.001431 -0.001960 3.59005 0.33266 11.48631 -0.000909 -0.008220 0.003604 4.75788 11.68253 10.98481 -0.002666 -0.004763 0.004617 13.23706 3.36509 11.17482 -0.018642 0.013900 0.036134 11.51140 3.42114 9.38272 0.012998 0.008034 -0.007455 1.17364 5.01027 6.87872 -0.000744 -0.006005 -0.000917 2.91116 4.40064 8.53046 0.035440 0.007847 -0.013461 11.82314 7.29627 3.68551 0.003530 -0.004115 -0.003478 9.73784 8.41869 8.18927 0.000067 -0.001273 0.000296 7.79418 10.64870 2.43011 -0.001553 -0.018798 -0.005878 6.36614 12.54448 1.71989 -0.018633 -0.001934 -0.023618 7.86475 1.43426 4.99009 0.001737 0.004722 0.000626 9.30434 12.99839 5.70882 0.000531 0.004297 0.005316 4.00677 2.70716 3.03299 0.006738 -0.000261 -0.023274 2.83162 3.45595 0.95548 0.015886 -0.009201 -0.001582 5.87498 1.54080 11.97632 0.004893 -0.008353 -0.007297 7.07116 0.86597 0.61514 -0.017366 0.006799 -0.001235 11.26447 6.63141 10.28898 0.006778 -0.005691 0.010881 3.75467 2.87352 12.12690 -0.004599 0.002747 -0.015703 ----------------------------------------------------------------------------------- total drift: -0.012781 -0.039842 0.030158 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4308624108 eV energy without entropy= -1428.4775850105 energy(sigma->0) = -1428.44643661 d Force = 0.3159618E-03[-0.881E-04, 0.720E-03] d Energy = 0.3905956E-03-0.746E-04 d Force = 0.3029438E+01[ 0.303E+01, 0.303E+01] d Ewald = 0.3029439E+01-0.681E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4236232E-03 (-0.1496780E-01) number of electron 692.0000049 magnetization augmentation part 29.5201839 magnetization free energy = -0.142843128782E+04 energy without entropy= -0.142847805339E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2407476E-03 (-0.3186582E-03) number of electron 692.0000049 magnetization augmentation part 29.5201814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9534 0.9534 free energy = -0.142843152857E+04 energy without entropy= -0.142847827958E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.1869016E-04 (-0.8753943E-05) number of electron 692.0000049 magnetization augmentation part 29.5202468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4568 0.9590 1.9547 free energy = -0.142843150988E+04 energy without entropy= -0.142847832548E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 4) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) : 0.9088253E-06 (-0.5288876E-05) number of electron 692.0000049 magnetization augmentation part 29.5202468 magnetization free energy = -0.142843150897E+04 energy without entropy= -0.142847826900E+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 -57.1049 2 -55.1923 3 -55.2110 4 -57.1266 5 -55.0498 6 -55.2580 7 -55.2744 8 -55.1577 9 -57.1975 10 -57.2202 11 -55.3135 12 -54.3942 13 -54.2765 14 -55.8270 15 -54.3325 16 -54.4504 17 -55.6380 18 -54.2206 19 -54.3165 20 -55.3625 21 -54.3728 22 -54.2108 23 -57.3831 24 -55.4912 25 -55.4869 26 -57.4252 27 -55.3901 28 -55.4970 29 -55.4619 30 -55.3107 31 -57.3571 32 -57.4074 33 -55.2707 34 -54.0743 35 -54.0277 36 -55.3815 37 -53.8303 38 -54.0961 39 -55.5275 40 -54.0954 41 -54.2619 42 -55.2050 43 -54.2273 44 -54.0842 45 -57.2642 46 -55.2922 47 -55.3715 48 -57.2562 49 -55.2399 50 -55.4420 51 -55.2116 52 -55.1600 53 -56.9024 54 -57.4530 55 -55.3289 56 -54.1623 57 -54.2513 58 -55.6565 59 -54.1357 60 -54.2325 61 -55.9372 62 -54.3447 63 -54.5209 64 -55.3607 65 -54.6293 66 -54.4711 67 -57.1746 68 -55.3534 69 -55.3573 70 -57.2440 71 -55.1982 72 -55.3005 73 -55.3457 74 -55.2759 75 -57.2875 76 -57.1390 77 -55.2756 78 -54.1378 79 -54.1894 80 -55.7150 81 -54.0982 82 -54.1516 83 -56.4143 84 -54.9847 85 -54.9841 86 -56.0010 87 -55.1445 88 -54.5810 89 -57.8300 90 -55.5586 91 -55.5635 92 -57.6773 93 -55.3689 94 -55.3966 95 -55.3798 96 -55.3612 97 -57.3080 98 -57.2464 99 -55.3962 100 -54.4976 101 -54.3809 102 -55.8097 103 -54.2656 104 -54.4736 105 -55.4056 106 -53.7345 107 -53.7997 108 -53.5941 109 -53.9284 110 -53.9960 111 -70.2286 112 -70.5709 113 -70.8695 114 -70.8276 115 -70.6449 116 -70.5326 117 -70.5565 118 -70.6593 119 -71.1425 120 -70.7553 121 -77.2305 122 -75.8000 123 -75.7717 124 -75.9004 125 -75.9610 126 -76.8101 127 -76.0576 128 -76.1502 129 -76.1030 130 -76.1143 131 -77.2756 132 -76.0459 133 -75.8944 134 -75.4894 135 -75.7222 136 -77.1594 137 -75.8049 138 -75.9808 139 -75.9748 140 -75.8488 141 -77.0699 142 -76.6557 143 -76.4032 144 -76.0236 145 -75.9392 146 -37.9164 147 -38.0651 148 -37.5840 149 -37.5956 150 -37.7165 151 -37.7269 152 -37.4477 153 -37.4699 154 -37.7139 155 -37.6149 156 -38.3665 157 -38.1731 158 -37.2407 159 -37.3734 160 -36.9125 161 -37.2351 162 -37.2907 163 -37.3769 164 -37.5396 165 -37.3974 166 -38.2486 167 -38.0798 168 -37.2046 169 -37.6820 170 -37.3698 171 -37.3962 172 -37.5885 173 -37.6886 174 -37.9950 175 -37.8328 176 -38.1373 177 -38.2265 178 -37.2385 179 -37.6428 180 -37.3291 181 -37.1632 182 -37.8347 183 -38.0638 184 -38.1522 185 -37.7107 186 -38.2894 187 -38.3236 188 -37.6655 189 -37.6997 190 -37.5540 191 -37.7725 192 -36.8218 193 -36.9878 194 -37.2939 195 -37.5263 196 -39.8163 197 -36.7666 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0.001376 -0.002996 3.41229 8.48400 1.82271 -0.006966 -0.011129 -0.013701 6.19012 2.15216 8.78626 -0.009246 0.003624 -0.006304 8.40094 7.44661 12.30710 -0.000727 0.008239 0.001027 13.39942 13.01033 4.36064 0.005724 0.006341 0.004805 12.28086 1.05331 10.85569 0.002556 0.006045 0.002716 6.71354 5.63114 4.86598 0.008741 0.000373 -0.008491 3.76281 9.66472 9.44481 -0.000454 0.005731 -0.001102 12.04449 5.02893 7.29134 -0.015446 0.001566 0.001783 9.31081 10.58081 4.64751 -0.005362 0.001765 -0.003257 3.78291 11.09658 6.69754 -0.003810 0.009316 0.002551 12.16821 4.86702 12.05406 0.004358 -0.009872 0.015549 12.52314 8.97950 10.00840 0.010014 -0.001516 0.008279 3.10468 6.23876 2.43880 0.002514 0.007573 -0.012019 3.32583 10.48662 0.59597 0.003064 -0.007378 -0.004120 12.26038 11.47039 12.54944 0.004888 0.002754 -0.001801 7.76358 1.04988 10.13935 0.003290 -0.005002 0.005769 4.79422 3.82448 7.93253 0.008106 -0.000338 -0.001147 9.76711 5.75219 13.21940 -0.005996 -0.001177 0.010051 6.48695 8.42387 11.34128 -0.000869 -0.003874 0.002059 10.93928 2.77664 2.62067 0.001747 -0.000697 0.012025 11.95885 11.27823 5.01275 0.003524 -0.000676 -0.004030 1.51098 1.26985 4.54166 0.005581 -0.000917 0.000074 10.34547 13.31886 10.26084 -0.002314 0.003352 0.000153 2.25799 3.72140 10.97849 0.007269 0.002818 0.011409 1.23044 1.01073 10.79840 0.005395 -0.002767 -0.009243 4.70718 4.42700 5.08469 -0.015800 0.003041 0.005221 8.18112 7.43779 4.84141 -0.012389 0.003038 0.008756 2.02188 8.09978 9.11393 -0.002786 -0.002055 0.002593 5.93095 10.60108 9.34692 0.002978 -0.001508 -0.000179 6.20101 1.44427 3.14015 0.004608 0.002832 -0.009639 10.51463 5.64599 8.96273 0.012729 -0.002884 -0.015659 13.05235 4.90914 5.16529 -0.000153 -0.006985 0.018573 8.77853 10.87886 6.91635 0.004054 -0.000088 -0.006724 10.24094 9.69695 2.69325 0.000967 0.000898 0.002575 1.34211 9.90958 11.85330 0.006398 0.004790 -0.005241 1.04394 5.26421 0.46963 -0.003903 -0.012454 0.001249 5.23580 10.35594 2.39725 0.010890 0.002878 -0.005827 5.38412 11.62717 4.52820 0.010557 -0.001908 -0.004764 2.21084 9.22039 6.16894 -0.008180 -0.008282 -0.001254 2.07200 7.93654 4.04101 0.009703 0.011608 -0.005803 6.49348 11.56331 6.67284 0.006380 -0.003143 0.001468 7.51964 0.08945 7.67154 0.006521 -0.004597 -0.000473 3.61138 1.73402 8.45561 0.003411 0.003212 0.002075 2.57990 13.15241 7.46348 0.006735 0.005860 0.003700 5.37112 6.19506 9.63611 0.006768 -0.001882 0.001543 8.94025 3.30528 11.80948 -0.006622 0.000490 0.000253 10.29324 7.70056 0.77905 0.003763 0.000654 0.006788 12.04191 9.43289 0.83525 0.015230 0.007413 0.003342 10.14269 11.48176 10.96728 0.002903 -0.000200 -0.016601 8.39920 9.73842 10.87362 0.003660 -0.003046 -0.002121 1.24957 11.83750 0.07318 0.005980 0.009665 0.011913 1.81763 12.53245 2.39620 -0.008575 -0.005042 -0.011534 11.08617 13.07121 3.22429 -0.003832 -0.000546 -0.005434 10.52079 12.27646 0.95195 -0.000556 0.007763 -0.004966 1.48063 1.83492 7.57100 -0.000817 -0.005700 -0.005371 10.92728 12.22232 7.66647 0.003777 -0.000038 -0.006321 9.80896 1.11407 11.88377 -0.003180 0.001464 0.014295 9.16232 1.89480 0.72558 0.000153 -0.004537 0.000967 13.28392 2.68793 1.65820 0.012645 -0.008137 -0.009882 0.48865 1.85217 12.83185 -0.013154 -0.001655 0.003437 8.98005 4.06305 1.17247 0.008876 -0.000677 -0.013961 7.05650 5.24037 2.20614 0.002423 -0.005357 -0.006699 8.48318 4.14523 6.11224 -0.010351 0.004149 -0.002932 10.39368 2.90903 5.06628 -0.010927 0.006509 0.011947 7.26179 9.10291 7.18617 -0.008172 -0.004956 0.001051 3.14185 6.15482 7.12950 0.000050 0.003417 0.001502 1.12133 10.14511 9.23875 -0.007399 -0.006938 -0.002583 13.42847 12.13884 9.88581 -0.006769 -0.002137 -0.001181 3.58989 0.33273 11.48672 -0.002590 -0.011922 0.001749 4.75773 11.68254 10.98545 -0.007403 -0.005819 0.002398 13.23724 3.36525 11.17519 -0.012399 0.007559 0.015415 11.51124 3.42098 9.38312 0.013172 0.007806 -0.007041 1.17341 5.00968 6.87870 0.004302 0.001226 -0.015264 2.91131 4.40048 8.53006 0.022932 0.004067 -0.009172 11.82299 7.29636 3.68526 0.002934 -0.002622 -0.003901 9.73799 8.41844 8.18943 -0.000936 -0.001486 0.003665 7.79403 10.64866 2.43019 -0.001920 -0.015501 -0.004190 6.36596 12.54486 1.72021 -0.012835 0.000812 -0.015586 7.86517 1.43473 4.99063 0.000904 -0.004092 -0.006211 9.30473 12.99857 5.70910 -0.003906 0.003025 -0.000152 4.00678 2.70757 3.03291 0.005502 0.000573 -0.019679 2.83151 3.45640 0.95562 0.019431 -0.012184 -0.003296 5.87462 1.54063 11.97624 0.005200 -0.009031 -0.008601 7.07117 0.86600 0.61476 -0.013894 0.004313 -0.000703 11.26414 6.63109 10.28938 0.004037 -0.006050 0.007712 3.75406 2.87349 12.12687 0.001662 -0.000720 -0.008010 ----------------------------------------------------------------------------------- total drift: -0.014387 -0.036585 0.018666 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4315089673 eV energy without entropy= -1428.4782689982 energy(sigma->0) = -1428.44709564 d Force = 0.5908237E-03[ 0.398E-03, 0.784E-03] d Energy = 0.6465566E-03-0.557E-04 d Force = 0.2494489E+01[ 0.249E+01, 0.250E+01] d Ewald = 0.2494489E+01 0.525E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000647 1 .order -0.000591 -0.000784 -0.000398 (g-gl).g = 0.341E-02 g.g = 0.367E-02 gl.gl = 0.343E-02 g(Force) = 0.367E-02 g(Stress)= 0.000E+00 ortho =-0.261E-03 gamma = 0.99247 trial = 0.23001 opt step = 0.33492 (harmonic = 0.46740) maximal distance =0.00219633 next E = -1428.431605 (d E = -0.00074) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1156821E-03 (-0.3122759E-02) number of electron 692.0000049 magnetization augmentation part 29.5197003 magnetization free energy = -0.142843162556E+04 energy without entropy= -0.142847842513E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.5049845E-04 (-0.6747650E-04) number of electron 692.0000049 magnetization augmentation part 29.5197144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9516 0.9516 free energy = -0.142843167606E+04 energy without entropy= -0.142847846431E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.4036352E-05 (-0.1697657E-05) number of electron 692.0000049 magnetization augmentation part 29.5197144 magnetization free energy = -0.142843167202E+04 energy without entropy= -0.142847849407E+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 -57.1052 2 -55.1921 3 -55.2106 4 -57.1266 5 -55.0495 6 -55.2581 7 -55.2744 8 -55.1580 9 -57.1978 10 -57.2198 11 -55.3131 12 -54.3943 13 -54.2766 14 -55.8269 15 -54.3323 16 -54.4503 17 -55.6379 18 -54.2204 19 -54.3165 20 -55.3626 21 -54.3728 22 -54.2107 23 -57.3826 24 -55.4915 25 -55.4868 26 -57.4249 27 -55.3900 28 -55.4969 29 -55.4617 30 -55.3109 31 -57.3571 32 -57.4075 33 -55.2701 34 -54.0740 35 -54.0270 36 -55.3806 37 -53.8304 38 -54.0962 39 -55.5269 40 -54.0955 41 -54.2623 42 -55.2048 43 -54.2264 44 -54.0832 45 -57.2640 46 -55.2916 47 -55.3711 48 -57.2568 49 -55.2397 50 -55.4415 51 -55.2114 52 -55.1596 53 -56.9020 54 -57.4531 55 -55.3286 56 -54.1618 57 -54.2508 58 -55.6559 59 -54.1354 60 -54.2326 61 -55.9368 62 -54.3444 63 -54.5211 64 -55.3610 65 -54.6298 66 -54.4719 67 -57.1749 68 -55.3531 69 -55.3569 70 -57.2441 71 -55.1976 72 -55.3000 73 -55.3453 74 -55.2760 75 -57.2880 76 -57.1382 77 -55.2759 78 -54.1381 79 -54.1895 80 -55.7150 81 -54.0984 82 -54.1517 83 -56.4140 84 -54.9849 85 -54.9839 86 -56.0008 87 -55.1446 88 -54.5812 89 -57.8294 90 -55.5585 91 -55.5634 92 -57.6783 93 -55.3691 94 -55.3965 95 -55.3798 96 -55.3614 97 -57.3082 98 -57.2452 99 -55.3972 100 -54.4978 101 -54.3810 102 -55.8107 103 -54.2667 104 -54.4742 105 -55.4063 106 -53.7347 107 -53.7998 108 -53.5947 109 -53.9284 110 -53.9964 111 -70.2297 112 -70.5714 113 -70.8694 114 -70.8264 115 -70.6465 116 -70.5326 117 -70.5559 118 -70.6604 119 -71.1422 120 -70.7559 121 -77.2306 122 -75.8010 123 -75.7710 124 -75.9005 125 -75.9594 126 -76.8126 127 -76.0565 128 -76.1497 129 -76.1026 130 -76.1149 131 -77.2760 132 -76.0450 133 -75.8952 134 -75.4880 135 -75.7215 136 -77.1594 137 -75.8055 138 -75.9803 139 -75.9760 140 -75.8474 141 -77.0727 142 -76.6537 143 -76.4049 144 -76.0235 145 -75.9363 146 -37.9162 147 -38.0649 148 -37.5844 149 -37.5969 150 -37.7178 151 -37.7270 152 -37.4463 153 -37.4700 154 -37.7138 155 -37.6139 156 -38.3665 157 -38.1733 158 -37.2403 159 -37.3719 160 -36.9121 161 -37.2354 162 -37.2924 163 -37.3763 164 -37.5382 165 -37.3980 166 -38.2476 167 -38.0796 168 -37.2037 169 -37.6833 170 -37.3710 171 -37.3963 172 -37.5868 173 -37.6891 174 -37.9948 175 -37.8312 176 -38.1365 177 -38.2262 178 -37.2383 179 -37.6426 180 -37.3287 181 -37.1625 182 -37.8313 183 -38.0641 184 -38.1549 185 -37.7087 186 -38.2897 187 -38.3241 188 -37.6656 189 -37.6982 190 -37.5536 191 -37.7725 192 -36.8225 193 -36.9874 194 -37.2940 195 -37.5271 196 -39.8171 197 -36.7653 E-fermi : -0.3349 XC(G=0): -7.3933 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9425 2.00000 2 -22.6464 2.00000 3 -22.6386 2.00000 4 -22.6211 2.00000 5 -22.5883 2.00000 6 -22.5361 2.00000 7 -22.5032 2.00000 8 -22.4907 2.00000 9 -22.4208 2.00000 10 -22.3998 2.00000 11 -22.3617 2.00000 12 -22.3537 2.00000 13 -22.3153 2.00000 14 -22.2451 2.00000 15 -22.1826 2.00000 16 -22.0611 2.00000 17 -22.0449 2.00000 18 -21.9302 2.00000 19 -21.8823 2.00000 20 -21.8491 2.00000 21 -21.8438 2.00000 22 -21.8167 2.00000 23 -21.7584 2.00000 24 -21.6969 2.00000 25 -21.4594 2.00000 26 -20.2340 2.00000 27 -19.9180 2.00000 28 -19.8498 2.00000 29 -19.8367 2.00000 30 -19.7460 2.00000 31 -19.7088 2.00000 32 -19.6887 2.00000 33 -19.6665 2.00000 34 -19.6214 2.00000 35 -19.3398 2.00000 36 -18.1202 2.00000 37 -18.0627 2.00000 38 -17.9389 2.00000 39 -17.8965 2.00000 40 -17.7067 2.00000 41 -17.2408 2.00000 42 -17.0969 2.00000 43 -17.0781 2.00000 44 -16.9320 2.00000 45 -16.8610 2.00000 46 -16.8068 2.00000 47 -16.7277 2.00000 48 -16.6497 2.00000 49 -16.5498 2.00000 50 -16.3455 2.00000 51 -15.9774 2.00000 52 -15.9132 2.00000 53 -15.8218 2.00000 54 -15.7124 2.00000 55 -15.5783 2.00000 56 -15.3258 2.00000 57 -15.2306 2.00000 58 -15.2126 2.00000 59 -15.0331 2.00000 60 -14.9643 2.00000 61 -14.9481 2.00000 62 -14.7394 2.00000 63 -14.7047 2.00000 64 -14.6807 2.00000 65 -14.3824 2.00000 66 -14.2914 2.00000 67 -14.2568 2.00000 68 -14.1859 2.00000 69 -14.1534 2.00000 70 -14.1319 2.00000 71 -14.0450 2.00000 72 -13.9946 2.00000 73 -13.9461 2.00000 74 -13.9308 2.00000 75 -13.8809 2.00000 76 -13.8224 2.00000 77 -13.6641 2.00000 78 -13.5865 2.00000 79 -13.4431 2.00000 80 -13.3326 2.00000 81 -12.9993 2.00000 82 -12.8753 2.00000 83 -12.8427 2.00000 84 -12.7505 2.00000 85 -12.6174 2.00000 86 -12.5266 2.00000 87 -12.5141 2.00000 88 -12.4567 2.00000 89 -12.4029 2.00000 90 -12.2422 2.00000 91 -12.1309 2.00000 92 -11.9626 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-8.6497 2.00000 142 -8.4210 2.00000 143 -8.3568 2.00000 144 -8.2998 2.00000 145 -8.2364 2.00000 146 -8.0964 2.00000 147 -8.0621 2.00000 148 -8.0380 2.00000 149 -7.9696 2.00000 150 -7.8650 2.00000 151 -7.8204 2.00000 152 -7.8036 2.00000 153 -7.7559 2.00000 154 -7.7468 2.00000 155 -7.6740 2.00000 156 -7.6313 2.00000 157 -7.5861 2.00000 158 -7.5296 2.00000 159 -7.4871 2.00000 160 -7.3827 2.00000 161 -7.3437 2.00000 162 -7.3003 2.00000 163 -7.2546 2.00000 164 -7.1684 2.00000 165 -7.1519 2.00000 166 -7.1126 2.00000 167 -7.0980 2.00000 168 -7.0749 2.00000 169 -7.0714 2.00000 170 -7.0570 2.00000 171 -7.0060 2.00000 172 -6.9848 2.00000 173 -6.9749 2.00000 174 -6.9605 2.00000 175 -6.9198 2.00000 176 -6.8885 2.00000 177 -6.8689 2.00000 178 -6.8458 2.00000 179 -6.8100 2.00000 180 -6.7777 2.00000 181 -6.7651 2.00000 182 -6.7518 2.00000 183 -6.7012 2.00000 184 -6.6940 2.00000 185 -6.6418 2.00000 186 -6.6389 2.00000 187 -6.6156 2.00000 188 -6.5914 2.00000 189 -6.5411 2.00000 190 -6.5261 2.00000 191 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Kinetic 11610.79480 11707.49627 11668.84042 -18.04541 -79.36251 -74.98620 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.2494323 -13.5064841 -15.3028901 1.4589521 -0.4101969 3.8357594 in kB -12.0216084 -8.8972446 -10.0806068 0.9610683 -0.2702126 2.5267634 external PRESSURE = -10.3331533 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59295 5.98887 11.81024 -0.007359 0.003252 -0.008541 0.29184 6.68540 12.40316 0.002486 -0.007680 0.003193 0.37764 7.95996 11.82481 0.005657 -0.014512 0.005874 12.76565 8.07639 10.79712 -0.005896 -0.007566 -0.000859 1.30472 8.90055 12.25704 0.011268 0.006743 0.008312 2.12582 8.48193 13.29737 0.001969 0.005533 0.011494 2.05384 7.19804 0.45361 -0.001645 0.003194 0.007267 1.13892 6.24919 0.01300 0.012599 0.001218 0.016192 2.90863 7.16652 1.66858 -0.020753 -0.003393 -0.005655 3.02385 9.31152 0.73264 -0.008582 -0.002604 -0.009099 3.66764 9.06185 3.09647 -0.011684 -0.009517 0.004680 4.59958 10.08779 3.23741 -0.004600 -0.005479 -0.011343 4.67931 10.80392 4.43201 -0.007386 -0.007702 0.006120 3.82216 10.46936 5.47793 -0.008477 0.003239 0.001341 2.89153 9.43148 5.34404 0.005060 0.002237 -0.003154 2.81392 8.72666 4.15703 0.000089 0.013711 0.013326 4.46453 12.27187 6.98939 -0.006812 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7.66627 0.003646 -0.000114 -0.006165 9.80877 1.11408 11.88426 -0.001656 0.001763 0.013889 9.16239 1.89480 0.72593 -0.002785 -0.004883 0.001822 13.28391 2.68789 1.65843 0.014894 -0.007508 -0.008081 0.48885 1.85209 12.83243 -0.013811 -0.001812 0.001582 8.98034 4.06295 1.17259 0.008501 -0.000830 -0.009453 7.05641 5.24023 2.20588 0.002979 -0.005684 -0.005486 8.48268 4.14541 6.11246 -0.010115 0.004041 -0.006703 10.39359 2.90921 5.06697 -0.015972 0.009722 0.007309 7.26167 9.10291 7.18622 -0.008642 -0.005315 0.000910 3.14162 6.15483 7.12944 0.001299 0.004374 0.001582 1.12125 10.14522 9.23870 -0.006876 -0.006681 -0.002232 13.42837 12.13893 9.88576 -0.005002 -0.002363 -0.000833 3.58982 0.33276 11.48690 -0.003398 -0.013546 0.001008 4.75766 11.68254 10.98574 -0.009476 -0.006329 0.001547 13.23732 3.36532 11.17537 -0.009647 0.004842 0.006132 11.51117 3.42091 9.38331 0.013160 0.007715 -0.006895 1.17330 5.00941 6.87869 0.006592 0.004460 -0.021924 2.91137 4.40041 8.52988 0.017207 0.002316 -0.007259 11.82293 7.29640 3.68514 0.002605 -0.001882 -0.004182 9.73806 8.41833 8.18951 -0.001431 -0.001543 0.005205 7.79396 10.64865 2.43022 -0.002097 -0.014107 -0.003445 6.36587 12.54504 1.72036 -0.010267 0.002251 -0.011972 7.86537 1.43494 4.99088 0.000515 -0.008066 -0.009384 9.30491 12.99864 5.70923 -0.005924 0.002539 -0.002569 4.00678 2.70776 3.03287 0.004906 0.001062 -0.018037 2.83146 3.45661 0.95569 0.020993 -0.013415 -0.004199 5.87446 1.54056 11.97620 0.005302 -0.009364 -0.009299 7.07118 0.86602 0.61459 -0.012551 0.003284 -0.000534 11.26399 6.63094 10.28956 0.002955 -0.006111 0.006450 3.75378 2.87348 12.12686 0.004447 -0.002285 -0.004408 ----------------------------------------------------------------------------------- total drift: -0.007396 -0.049559 0.021024 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4316720203 eV energy without entropy= -1428.4784940749 energy(sigma->0) = -1428.44727937 d Force = 0.1547723E-03[ 0.128E-03, 0.182E-03] d Energy = 0.1630530E-03-0.828E-05 d Force = 0.1137479E+01[ 0.114E+01, 0.114E+01] d Ewald = 0.1137479E+01 0.335E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.9710193E-04 (-0.1234190E-01) number of electron 692.0000050 magnetization augmentation part 29.5187946 magnetization free energy = -0.142843157895E+04 energy without entropy= -0.142847834454E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1878369E-03 (-0.2525702E-03) number of electron 692.0000050 magnetization augmentation part 29.5187050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9941 0.9941 free energy = -0.142843176679E+04 energy without entropy= -0.142847856653E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.1476447E-04 (-0.7095828E-05) number of electron 692.0000050 magnetization augmentation part 29.5187770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4960 0.9723 2.0197 free energy = -0.142843175203E+04 energy without entropy= -0.142847859581E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.8336428E-06 (-0.3882121E-05) number of electron 692.0000050 magnetization augmentation part 29.5187770 magnetization free energy = -0.142843175119E+04 energy without entropy= -0.142847855575E+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 -57.1053 2 -55.1924 3 -55.2108 4 -57.1271 5 -55.0499 6 -55.2583 7 -55.2744 8 -55.1580 9 -57.1974 10 -57.2194 11 -55.3140 12 -54.3948 13 -54.2765 14 -55.8275 15 -54.3322 16 -54.4505 17 -55.6378 18 -54.2204 19 -54.3164 20 -55.3626 21 -54.3729 22 -54.2107 23 -57.3820 24 -55.4910 25 -55.4863 26 -57.4249 27 -55.3893 28 -55.4965 29 -55.4612 30 -55.3104 31 -57.3566 32 -57.4067 33 -55.2711 34 -54.0751 35 -54.0286 36 -55.3820 37 -53.8313 38 -54.0965 39 -55.5277 40 -54.0958 41 -54.2634 42 -55.2070 43 -54.2281 44 -54.0844 45 -57.2649 46 -55.2928 47 -55.3721 48 -57.2572 49 -55.2405 50 -55.4424 51 -55.2125 52 -55.1606 53 -56.9026 54 -57.4539 55 -55.3307 56 -54.1633 57 -54.2515 58 -55.6562 59 -54.1357 60 -54.2338 61 -55.9374 62 -54.3460 63 -54.5223 64 -55.3620 65 -54.6309 66 -54.4736 67 -57.1739 68 -55.3516 69 -55.3556 70 -57.2435 71 -55.1969 72 -55.2993 73 -55.3443 74 -55.2748 75 -57.2879 76 -57.1379 77 -55.2762 78 -54.1384 79 -54.1898 80 -55.7150 81 -54.0986 82 -54.1521 83 -56.4137 84 -54.9863 85 -54.9841 86 -56.0009 87 -55.1447 88 -54.5815 89 -57.8283 90 -55.5591 91 -55.5640 92 -57.6782 93 -55.3700 94 -55.3971 95 -55.3805 96 -55.3622 97 -57.3080 98 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-37.8285 176 -38.1357 177 -38.2245 178 -37.2386 179 -37.6422 180 -37.3278 181 -37.1613 182 -37.8267 183 -38.0644 184 -38.1600 185 -37.7053 186 -38.2901 187 -38.3251 188 -37.6671 189 -37.6962 190 -37.5515 191 -37.7723 192 -36.8230 193 -36.9862 194 -37.2939 195 -37.5280 196 -39.8185 197 -36.7620 E-fermi : -0.3349 XC(G=0): -7.3934 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9423 2.00000 2 -22.6454 2.00000 3 -22.6379 2.00000 4 -22.6165 2.00000 5 -22.5871 2.00000 6 -22.5364 2.00000 7 -22.5019 2.00000 8 -22.4892 2.00000 9 -22.4237 2.00000 10 -22.3995 2.00000 11 -22.3639 2.00000 12 -22.3527 2.00000 13 -22.3150 2.00000 14 -22.2429 2.00000 15 -22.1832 2.00000 16 -22.0587 2.00000 17 -22.0459 2.00000 18 -21.9263 2.00000 19 -21.8818 2.00000 20 -21.8474 2.00000 21 -21.8425 2.00000 22 -21.8192 2.00000 23 -21.7574 2.00000 24 -21.6979 2.00000 25 -21.4527 2.00000 26 -20.2327 2.00000 27 -19.9171 2.00000 28 -19.8486 2.00000 29 -19.8362 2.00000 30 -19.7462 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-3.7691 2.00000 280 -3.6510 2.00000 281 -3.5596 2.00000 282 -3.5232 2.00000 283 -3.4103 2.00000 284 -3.3925 2.00000 285 -3.3706 2.00000 286 -3.3511 2.00000 287 -3.2123 2.00000 288 -3.0890 2.00000 289 -3.0191 2.00000 290 -2.9397 2.00000 291 -2.8864 2.00000 292 -2.8569 2.00000 293 -2.8275 2.00000 294 -2.8236 2.00000 295 -2.8023 2.00000 296 -2.7685 2.00000 297 -2.7373 2.00000 298 -2.7054 2.00000 299 -2.6984 2.00000 300 -2.6321 2.00000 301 -2.5901 2.00000 302 -2.5817 2.00000 303 -2.5527 2.00000 304 -2.5143 2.00000 305 -2.4668 2.00000 306 -2.4462 2.00000 307 -2.4247 2.00000 308 -2.3410 2.00000 309 -2.3281 2.00000 310 -2.3254 2.00000 311 -2.3040 2.00000 312 -2.2733 2.00000 313 -2.2563 2.00000 314 -2.2405 2.00000 315 -2.1896 2.00000 316 -2.1726 2.00000 317 -2.1394 2.00000 318 -2.0312 2.00000 319 -1.9450 2.00000 320 -1.8937 2.00000 321 -1.8544 2.00000 322 -1.8182 2.00000 323 -1.8027 2.00000 324 -1.7678 2.00000 325 -1.7592 2.00000 326 -1.7455 2.00000 327 -1.7292 2.00000 328 -1.6984 2.00000 329 -1.6397 2.00000 330 -1.5990 2.00000 331 -1.5927 2.00000 332 -1.5176 2.00000 333 -1.4996 2.00000 334 -1.4527 2.00000 335 -1.4425 2.00000 336 -1.4229 2.00000 337 -1.3999 2.00000 338 -1.3614 2.00000 339 -1.3424 2.00000 340 -1.2741 2.00000 341 -1.1552 2.00000 342 -0.8536 2.00151 343 -0.6785 2.03556 344 -0.5988 2.06849 345 -0.4960 1.98272 346 -0.4727 1.91172 347 0.5352 -0.00000 348 0.6319 -0.00000 349 0.8296 -0.00000 350 0.8898 -0.00000 351 1.0673 -0.00000 352 1.1976 -0.00000 353 1.6501 -0.00000 354 1.6720 -0.00000 355 1.8220 -0.00000 356 1.8454 -0.00000 357 1.8957 -0.00000 358 1.9569 -0.00000 359 1.9757 -0.00000 360 2.1594 -0.00000 361 2.2215 -0.00000 362 2.7298 -0.00000 363 2.9663 -0.00000 364 3.0659 -0.00000 365 3.0779 -0.00000 366 3.1280 -0.00000 367 3.2167 -0.00000 368 3.2412 -0.00000 369 3.2757 -0.00000 370 3.3584 -0.00000 371 3.3719 -0.00000 372 3.4134 -0.00000 373 3.4380 -0.00000 374 3.5273 -0.00000 375 3.5984 -0.00000 376 3.6039 -0.00000 377 3.6414 -0.00000 378 3.6728 -0.00000 379 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-0.004 8.393 -0.004 0.011 -18.564 total augmentation occupancy for first ion, spin component: 1 9.126 -4.358 -0.451 -0.030 -0.315 -0.105 -0.003 -0.070 -4.358 2.233 0.285 0.051 0.241 0.067 0.003 0.046 -0.451 0.285 1.885 -0.200 0.247 0.204 -0.039 0.035 -0.030 0.051 -0.200 1.395 0.207 -0.039 0.118 0.027 -0.315 0.241 0.247 0.207 1.531 0.035 0.027 0.131 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.003 0.003 -0.039 0.118 0.027 -0.006 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 904.81754 904.81754 904.81754 Ewald -3821.61707 34.26941 -3057.44052 -202.42340 2239.53878 1091.05329 Hartree 5977.11574 9609.69910 6469.44767 -324.49406 1139.17564 191.82112 E(xc) -2772.92029 -2774.86799 -2772.78130 0.99244 5.76512 4.83763 Local -10792.90241-18374.99540-12110.57777 553.98778 -3307.72076 -1204.11132 n-local -1260.42951 -1259.21995 -1258.34289 -8.12184 -0.16961 -5.04172 augment 137.00400 139.32239 140.75382 -0.38287 2.29561 0.24490 Kinetic 11610.53828 11707.33780 11668.67247 -18.10431 -79.35038 -75.00167 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.3937225 -13.6370909 -15.4509811 1.4537467 -0.4655998 3.8022358 in kB -12.1166579 -8.9832803 -10.1781601 0.9576393 -0.3067086 2.5046801 external PRESSURE = -10.4260328 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 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-.231E-03 0.828E-03 ----------------------------------------------------------------------------------------------- 0.817E+01 0.497E+01 0.598E+02 0.744E-12 0.252E-12 -.109E-11 -.818E+01 -.499E+01 -.598E+02 -.475E-02 -.208E-01 -.123E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59249 5.98861 11.81041 -0.004818 -0.002702 -0.003518 0.29162 6.68501 12.40326 0.004807 -0.001864 0.002069 0.37763 7.95970 11.82490 0.000346 -0.022821 0.004746 12.76549 8.07595 10.79719 0.000570 -0.011967 0.007931 1.30482 8.90024 12.25687 0.011742 0.008563 0.010190 2.12603 8.48168 13.29717 -0.001725 0.001849 0.010930 2.05398 7.19775 0.45342 -0.003406 0.004755 0.005745 1.13891 6.24888 0.01300 0.011720 -0.000459 0.016864 2.90864 7.16643 1.66841 -0.021648 -0.005259 -0.005686 3.02395 9.31113 0.73250 -0.001738 0.018226 -0.010286 3.66755 9.06187 3.09644 -0.003085 -0.001305 0.007872 4.59991 10.08792 3.23761 -0.017281 -0.019705 -0.015923 4.67961 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drift: -0.018510 -0.035188 0.022705 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4317511936 eV energy without entropy= -1428.4785557475 energy(sigma->0) = -1428.44735271 d Force = 0.6309376E-04[-0.130E-03, 0.256E-03] d Energy = 0.7917325E-04-0.161E-04 d Force = 0.2274261E+01[ 0.227E+01, 0.227E+01] d Ewald = 0.2274261E+01 0.270E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3034702E-03 (-0.1534502E-01) number of electron 692.0000050 magnetization augmentation part 29.5181231 magnetization free energy = -0.142843205550E+04 energy without entropy= -0.142847887947E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2443547E-03 (-0.3184042E-03) number of electron 692.0000050 magnetization augmentation part 29.5180368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9620 0.9620 free energy = -0.142843229985E+04 energy without entropy= -0.142847910746E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1882975E-04 (-0.8106622E-05) number of electron 692.0000050 magnetization augmentation part 29.5180889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 0.9677 1.9697 free energy = -0.142843228102E+04 energy without entropy= -0.142847916135E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.4779940E-06 (-0.4966898E-05) number of electron 692.0000050 magnetization augmentation part 29.5180889 magnetization free energy = -0.142843228054E+04 energy without entropy= -0.142847911125E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm 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0.005429 0.014657 9.64259 3.41153 4.45527 0.012783 -0.006574 0.019525 5.40305 5.37804 5.37250 -0.006214 0.006598 0.003733 5.12850 6.51969 6.31834 -0.003787 0.005790 0.002418 6.23870 7.37344 6.30884 -0.001271 -0.001497 0.002015 7.18230 6.88343 5.28157 -0.020812 0.004373 0.012397 6.38707 8.45171 7.17749 -0.003771 0.005607 0.002167 5.31806 8.65790 8.03754 -0.007244 -0.001412 0.000662 4.16330 7.87393 7.99715 0.006299 -0.000640 -0.007539 4.03637 6.77198 7.14836 -0.013232 -0.001554 0.000332 3.16120 8.49864 8.90599 0.003300 -0.009270 -0.009761 5.11940 9.75802 9.01066 0.014994 -0.000354 -0.008599 3.05755 10.79000 9.97398 0.009315 0.009287 0.006489 1.69521 10.94584 9.69765 -0.010647 -0.002469 -0.004651 1.02614 12.11502 10.04800 -0.002504 0.001852 0.001829 1.73016 13.19333 10.59096 0.002502 0.010429 -0.000757 3.06052 12.99826 10.97636 -0.002293 0.004408 0.005619 3.71698 11.80033 10.69546 0.008005 0.009473 0.009938 1.49402 3.64499 10.00937 0.024086 -0.012149 0.006815 0.09489 3.06665 10.16406 -0.011505 0.021521 0.048542 12.56721 3.59144 9.17877 0.010208 0.002123 -0.015456 12.96462 4.30251 8.09776 -0.006623 -0.001949 -0.009314 0.90235 4.52962 7.81878 -0.029364 -0.030832 0.018797 1.85932 4.18436 8.70962 0.024064 0.016914 -0.016979 11.07268 5.85898 7.88619 0.006419 0.008239 0.008870 10.87121 6.99304 6.98027 0.003070 -0.001801 -0.013061 11.51666 6.71302 5.76663 -0.006502 0.002462 -0.004414 12.30256 5.46639 5.94622 -0.018773 0.007979 0.016751 11.39136 7.54308 4.65535 0.001987 -0.008286 0.009197 10.63381 8.68842 4.87654 0.007986 -0.013744 -0.003361 10.11244 9.01670 6.12965 0.005763 -0.014261 0.020994 10.18968 8.17579 7.22752 -0.003428 -0.007904 -0.009823 9.33521 10.26469 6.00995 -0.010653 -0.002967 0.003789 10.10038 9.67443 3.90246 -0.000858 -0.002210 -0.029377 8.61492 11.69827 4.12807 0.030196 -0.008574 0.024187 7.81781 11.58600 2.98539 -0.003791 0.013713 0.015355 7.02410 12.65913 2.58059 -0.017293 -0.017244 -0.023134 7.03116 0.37411 3.32883 -0.002425 0.016619 0.000752 7.87597 0.49940 4.43668 -0.000178 0.017550 0.017532 8.66910 12.90788 4.83139 -0.001639 0.014125 0.009150 5.58160 1.73202 1.93673 -0.010362 0.003175 -0.012635 4.39259 2.46026 2.04257 0.021821 -0.004279 0.000649 3.74984 2.87212 0.87750 0.005469 -0.002450 0.034478 4.27406 2.54980 13.02572 -0.007939 -0.002979 -0.003850 5.45834 1.81738 12.94446 -0.010632 0.006196 -0.002784 6.13334 1.41502 0.69270 -0.020434 0.020250 0.018173 12.04914 6.88247 10.89794 -0.003168 -0.005409 -0.000310 3.41174 8.48373 1.82255 -0.001833 -0.007275 -0.000685 6.19072 2.15251 8.78636 -0.007023 0.009886 -0.000057 8.40044 7.44735 12.30803 0.002709 0.008427 -0.002163 13.40022 13.01040 4.35899 0.006805 0.002592 0.015793 12.28052 1.05417 10.85579 0.011417 0.003685 -0.004247 6.71223 5.63180 4.86501 0.009003 -0.015963 -0.010960 3.76218 9.66469 9.44537 -0.002463 -0.000051 -0.001388 12.04415 5.02743 7.29035 -0.017987 0.013412 -0.003443 9.31008 10.58134 4.64822 0.000534 -0.002359 -0.001454 3.78242 11.09701 6.69758 -0.005050 0.006531 0.002465 12.16694 4.86618 12.05485 0.008114 0.005130 0.009138 12.52360 8.97784 10.00829 0.003282 0.009812 -0.003714 3.10481 6.23837 2.43785 0.004544 -0.001721 -0.000478 3.32741 10.48564 0.59544 -0.004029 -0.015466 -0.007118 12.26129 11.47073 12.54660 -0.002863 -0.004050 0.003435 7.76330 1.04989 10.14035 -0.005237 0.013123 0.000829 4.79517 3.82559 7.93291 0.004785 -0.003268 -0.005798 9.76647 5.75267 13.21987 -0.001875 -0.002533 0.015069 6.48692 8.42442 11.34106 -0.000105 -0.005277 0.002699 10.93990 2.77673 2.62292 -0.011972 0.003517 0.003486 11.96059 11.27759 5.01164 0.005460 0.003291 -0.006467 1.51211 1.26929 4.54115 0.008640 0.001970 -0.004385 10.34548 13.31983 10.26066 -0.003551 0.003519 -0.001455 2.25902 3.72208 10.97787 -0.032454 -0.002661 -0.022801 1.23033 1.01095 10.79868 0.007087 -0.007110 -0.006560 4.70555 4.42773 5.08465 -0.012177 0.001315 0.003556 8.17985 7.43797 4.84160 0.007898 0.013397 0.000146 2.02147 8.09909 9.11453 -0.008425 0.000028 0.005587 5.93063 10.60073 9.34706 -0.006963 -0.005433 0.000553 6.20170 1.44533 3.14007 0.006725 0.002791 -0.004476 10.51441 5.64454 8.96103 0.005200 -0.001328 -0.002157 13.05211 4.90847 5.16442 0.006049 -0.008270 0.010495 8.77844 10.87894 6.91690 0.002143 0.002440 -0.000157 10.24118 9.69763 2.69459 0.001656 0.001039 0.000362 1.34242 9.90903 11.85328 0.005018 0.002223 -0.006908 1.04327 5.26314 0.46969 0.001013 -0.003556 0.000972 5.23747 10.35574 2.39829 0.008223 0.001800 -0.008684 5.38459 11.62711 4.52832 0.015153 0.002734 -0.001421 2.20988 9.22067 6.16833 -0.011370 -0.009086 0.007116 2.07181 7.93667 4.04153 0.009162 0.011205 -0.008610 6.49350 11.56312 6.67411 0.000249 0.003000 0.002688 7.52020 0.08937 7.67185 -0.000108 -0.004734 -0.000342 3.61164 1.73501 8.45551 0.008081 -0.001678 0.000789 2.57996 13.15322 7.46476 0.012766 0.005868 0.001990 5.37195 6.19600 9.63605 0.002132 -0.001968 -0.002437 8.93987 3.30548 11.81058 -0.000441 -0.000672 0.004506 10.29356 7.70180 0.77964 0.002306 0.007309 -0.000956 12.04366 9.43374 0.83314 0.002210 0.007748 -0.005689 10.14301 11.48098 10.96362 0.004063 -0.008840 -0.008050 8.39888 9.73770 10.87269 0.004366 -0.002555 -0.002267 1.25052 11.83735 0.07057 0.014618 0.006353 0.005445 1.81993 12.53124 2.39196 -0.015721 -0.003930 -0.004592 11.08671 13.07131 3.22085 0.005815 -0.002563 -0.003954 10.52207 12.27721 0.94923 -0.001757 0.007764 -0.004301 1.48151 1.83470 7.57091 -0.006360 -0.010627 -0.005702 10.92787 12.22216 7.66537 -0.000636 -0.003385 -0.005108 9.80798 1.11414 11.88638 0.002280 0.001146 0.007565 9.16259 1.89474 0.72743 -0.005459 -0.006239 0.001981 13.28403 2.68765 1.65937 0.020269 -0.006541 -0.004297 0.48955 1.85174 12.83483 -0.014289 -0.002431 -0.006398 8.98158 4.06251 1.17313 0.006161 -0.000717 0.003906 7.05608 5.23960 2.20478 0.007355 -0.008064 0.001355 8.48051 4.14616 6.11325 -0.008882 0.003687 -0.011083 10.39301 2.91009 5.06979 -0.026186 0.015837 -0.004834 7.26111 9.10287 7.18640 -0.006878 -0.004552 0.000626 3.14069 6.15490 7.12920 0.000510 0.003673 0.002187 1.12086 10.14562 9.23848 -0.004846 -0.007032 -0.001355 13.42791 12.13928 9.88556 0.002036 -0.002998 0.000828 3.58947 0.33274 11.48766 -0.003470 -0.014975 0.000504 4.75724 11.68247 10.98694 -0.011183 -0.007942 -0.000414 13.23763 3.36562 11.17597 -0.000771 -0.003974 -0.023482 11.51098 3.42067 9.38401 0.013691 0.007148 -0.006064 1.17297 5.00839 6.87834 0.008187 0.007235 -0.028277 2.91169 4.40011 8.52910 -0.003166 -0.003034 -0.001418 11.82268 7.29657 3.68463 -0.000102 0.001335 -0.000217 9.73833 8.41785 8.18989 -0.000748 -0.004052 0.006642 7.79365 10.64848 2.43035 -0.002302 0.002210 0.006372 6.36547 12.54580 1.72094 -0.002689 0.005408 -0.001833 7.86617 1.43569 4.99176 -0.001158 -0.011533 -0.014281 9.30556 12.99898 5.70969 -0.009352 0.002144 -0.005608 4.00683 2.70855 3.03259 0.002857 0.002554 -0.006734 2.83146 3.45731 0.95590 0.019124 -0.013678 -0.003760 5.87383 1.54014 11.97596 0.005360 -0.010016 -0.007675 7.07113 0.86610 0.61386 -0.013626 0.003646 0.002494 11.26337 6.63028 10.29035 -0.003300 -0.006556 -0.000613 3.75270 2.87338 12.12682 0.012020 -0.006294 0.005442 ----------------------------------------------------------------------------------- total drift: -0.023980 -0.037466 0.014223 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4322805444 eV energy without entropy= -1428.4791112513 energy(sigma->0) = -1428.44789078 d Force = 0.4790146E-03[ 0.353E-03, 0.605E-03] d Energy = 0.5293508E-03-0.503E-04 d Force = 0.2342865E+01[ 0.234E+01, 0.234E+01] d Ewald = 0.2342866E+01-0.584E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000529 1 .order -0.000479 -0.000605 -0.000353 (g-gl).g = 0.453E-02 g.g = 0.409E-02 gl.gl = 0.367E-02 g(Force) = 0.409E-02 g(Stress)= 0.000E+00 ortho =-0.619E-03 gamma = 1.23547 trial = 0.18182 opt step = 0.27297 (harmonic = 0.43742) maximal distance =0.00217415 next E = -1428.432375 (d E = -0.00062) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1156944E-03 (-0.3869125E-02) number of electron 692.0000050 magnetization augmentation part 29.5177289 magnetization free energy = -0.142843239672E+04 energy without entropy= -0.142847927282E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.6163777E-04 (-0.8151475E-04) number of electron 692.0000050 magnetization augmentation part 29.5177060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9668 0.9668 free energy = -0.142843245835E+04 energy without entropy= -0.142847932090E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 3) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4833470E-05 (-0.1935747E-05) number of electron 692.0000050 magnetization augmentation part 29.5177060 magnetization free energy = -0.142843245352E+04 energy without entropy= -0.142847935880E+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 -57.1066 2 -55.1922 3 -55.2105 4 -57.1275 5 -55.0499 6 -55.2580 7 -55.2740 8 -55.1585 9 -57.1963 10 -57.2185 11 -55.3138 12 -54.3952 13 -54.2767 14 -55.8274 15 -54.3322 16 -54.4501 17 -55.6376 18 -54.2197 19 -54.3162 20 -55.3621 21 -54.3723 22 -54.2098 23 -57.3826 24 -55.4914 25 -55.4864 26 -57.4240 27 -55.3892 28 -55.4967 29 -55.4614 30 -55.3109 31 -57.3565 32 -57.4065 33 -55.2716 34 -54.0761 35 -54.0292 36 -55.3822 37 -53.8329 38 -54.0975 39 -55.5274 40 -54.0961 41 -54.2643 42 -55.2079 43 -54.2278 44 -54.0838 45 -57.2651 46 -55.2926 47 -55.3717 48 -57.2569 49 -55.2405 50 -55.4422 51 -55.2129 52 -55.1609 53 -56.9032 54 -57.4537 55 -55.3320 56 -54.1640 57 -54.2521 58 -55.6558 59 -54.1362 60 -54.2346 61 -55.9374 62 -54.3461 63 -54.5229 64 -55.3626 65 -54.6315 66 -54.4749 67 -57.1736 68 -55.3519 69 -55.3559 70 -57.2426 71 -55.1968 72 -55.2989 73 -55.3444 74 -55.2751 75 -57.2880 76 -57.1372 77 -55.2762 78 -54.1385 79 -54.1899 80 -55.7149 81 -54.0985 82 -54.1522 83 -56.4126 84 -54.9869 85 -54.9839 86 -56.0011 87 -55.1436 88 -54.5808 89 -57.8272 90 -55.5586 91 -55.5642 92 -57.6773 93 -55.3698 94 -55.3962 95 -55.3802 96 -55.3621 97 -57.3082 98 -57.2448 99 -55.3987 100 -54.5001 101 -54.3822 102 -55.8123 103 -54.2687 104 -54.4761 105 -55.4080 106 -53.7352 107 -53.7997 108 -53.5955 109 -53.9291 110 -53.9977 111 -70.2342 112 -70.5704 113 -70.8687 114 -70.8253 115 -70.6482 116 -70.5318 117 -70.5549 118 -70.6605 119 -71.1402 120 -70.7551 121 -77.2300 122 -75.8008 123 -75.7719 124 -75.8992 125 -75.9573 126 -76.8124 127 -76.0561 128 -76.1490 129 -76.1024 130 -76.1133 131 -77.2720 132 -76.0452 133 -75.8940 134 -75.4888 135 -75.7172 136 -77.1586 137 -75.8040 138 -75.9787 139 -75.9764 140 -75.8459 141 -77.0732 142 -76.6518 143 -76.4025 144 -76.0232 145 -75.9364 146 -37.9163 147 -38.0626 148 -37.5840 149 -37.5977 150 -37.7187 151 -37.7267 152 -37.4438 153 -37.4683 154 -37.7119 155 -37.6121 156 -38.3679 157 -38.1761 158 -37.2397 159 -37.3694 160 -36.9112 161 -37.2375 162 -37.2971 163 -37.3769 164 -37.5351 165 -37.3979 166 -38.2467 167 -38.0830 168 -37.2059 169 -37.6845 170 -37.3728 171 -37.3976 172 -37.5843 173 -37.6890 174 -37.9966 175 -37.8295 176 -38.1372 177 -38.2267 178 -37.2388 179 -37.6414 180 -37.3292 181 -37.1625 182 -37.8221 183 -38.0645 184 -38.1546 185 -37.7016 186 -38.2880 187 -38.3242 188 -37.6619 189 -37.6953 190 -37.5548 191 -37.7746 192 -36.8260 193 -36.9891 194 -37.2939 195 -37.5259 196 -39.8232 197 -36.7608 E-fermi : -0.3352 XC(G=0): -7.3936 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9422 2.00000 2 -22.6450 2.00000 3 -22.6375 2.00000 4 -22.6107 2.00000 5 -22.5871 2.00000 6 -22.5344 2.00000 7 -22.5031 2.00000 8 -22.4921 2.00000 9 -22.4180 2.00000 10 -22.4003 2.00000 11 -22.3603 2.00000 12 -22.3538 2.00000 13 -22.3145 2.00000 14 -22.2425 2.00000 15 -22.1832 2.00000 16 -22.0600 2.00000 17 -22.0434 2.00000 18 -21.9332 2.00000 19 -21.8825 2.00000 20 -21.8489 2.00000 21 -21.8431 2.00000 22 -21.8139 2.00000 23 -21.7590 2.00000 24 -21.6971 2.00000 25 -21.4490 2.00000 26 -20.2305 2.00000 27 -19.9164 2.00000 28 -19.8475 2.00000 29 -19.8362 2.00000 30 -19.7443 2.00000 31 -19.7074 2.00000 32 -19.6875 2.00000 33 -19.6646 2.00000 34 -19.6206 2.00000 35 -19.3429 2.00000 36 -18.1198 2.00000 37 -18.0630 2.00000 38 -17.9363 2.00000 39 -17.8958 2.00000 40 -17.7055 2.00000 41 -17.2412 2.00000 42 -17.0959 2.00000 43 -17.0769 2.00000 44 -16.9323 2.00000 45 -16.8600 2.00000 46 -16.8053 2.00000 47 -16.7270 2.00000 48 -16.6489 2.00000 49 -16.5491 2.00000 50 -16.3446 2.00000 51 -15.9773 2.00000 52 -15.9118 2.00000 53 -15.8203 2.00000 54 -15.7115 2.00000 55 -15.5779 2.00000 56 -15.3246 2.00000 57 -15.2299 2.00000 58 -15.2137 2.00000 59 -15.0326 2.00000 60 -14.9626 2.00000 61 -14.9465 2.00000 62 -14.7383 2.00000 63 -14.7043 2.00000 64 -14.6795 2.00000 65 -14.3815 2.00000 66 -14.2919 2.00000 67 -14.2575 2.00000 68 -14.1858 2.00000 69 -14.1529 2.00000 70 -14.1311 2.00000 71 -14.0442 2.00000 72 -13.9943 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2.87334 12.12682 0.012955 -0.006864 0.007283 ----------------------------------------------------------------------------------- total drift: -0.016044 -0.050187 0.012961 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4324535211 eV energy without entropy= -1428.4793588036 energy(sigma->0) = -1428.44808862 d Force = 0.1629372E-03[ 0.149E-03, 0.177E-03] d Energy = 0.1729767E-03-0.100E-04 d Force = 0.1174275E+01[ 0.117E+01, 0.117E+01] d Ewald = 0.1174275E+01 0.784E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5395587E-04 (-0.1529016E-01) number of electron 692.0000051 magnetization augmentation part 29.5171007 magnetization free energy = -0.142843240440E+04 energy without entropy= -0.142847926022E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2309511E-03 (-0.3072550E-03) number of electron 692.0000051 magnetization augmentation part 29.5169715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0044 1.0044 free energy = -0.142843263535E+04 energy without entropy= -0.142847952254E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1779947E-04 (-0.8157915E-05) number of electron 692.0000051 magnetization augmentation part 29.5170346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5034 0.9815 2.0252 free energy = -0.142843261755E+04 energy without entropy= -0.142847956307E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.1884109E-06 (-0.4590385E-05) number of electron 692.0000051 magnetization augmentation part 29.5170346 magnetization free energy = -0.142843261736E+04 energy without entropy= -0.142847952360E+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 -57.1072 2 -55.1924 3 -55.2109 4 -57.1285 5 -55.0504 6 -55.2577 7 -55.2735 8 -55.1584 9 -57.1947 10 -57.2176 11 -55.3143 12 -54.3958 13 -54.2769 14 -55.8276 15 -54.3322 16 -54.4500 17 -55.6375 18 -54.2195 19 -54.3162 20 -55.3619 21 -54.3719 22 -54.2093 23 -57.3831 24 -55.4913 25 -55.4863 26 -57.4238 27 -55.3889 28 -55.4968 29 -55.4615 30 -55.3109 31 -57.3569 32 -57.4062 33 -55.2733 34 -54.0782 35 -54.0316 36 -55.3843 37 -53.8345 38 -54.0986 39 -55.5283 40 -54.0961 41 -54.2648 42 -55.2100 43 -54.2295 44 -54.0852 45 -57.2657 46 -55.2934 47 -55.3723 48 -57.2561 49 -55.2409 50 -55.4430 51 -55.2139 52 -55.1618 53 -56.9046 54 -57.4541 55 -55.3344 56 -54.1657 57 -54.2533 58 -55.6565 59 -54.1368 60 -54.2356 61 -55.9382 62 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142 -76.6523 143 -76.3983 144 -76.0233 145 -75.9398 146 -37.9165 147 -38.0612 148 -37.5833 149 -37.5968 150 -37.7179 151 -37.7266 152 -37.4437 153 -37.4671 154 -37.7107 155 -37.6121 156 -38.3689 157 -38.1778 158 -37.2400 159 -37.3696 160 -36.9112 161 -37.2385 162 -37.2980 163 -37.3779 164 -37.5351 165 -37.3975 166 -38.2472 167 -38.0854 168 -37.2086 169 -37.6841 170 -37.3725 171 -37.3986 172 -37.5844 173 -37.6882 174 -37.9974 175 -37.8298 176 -38.1386 177 -38.2273 178 -37.2390 179 -37.6407 180 -37.3298 181 -37.1634 182 -37.8197 183 -38.0644 184 -38.1511 185 -37.6992 186 -38.2865 187 -38.3236 188 -37.6595 189 -37.6952 190 -37.5556 191 -37.7754 192 -36.8274 193 -36.9907 194 -37.2942 195 -37.5250 196 -39.8263 197 -36.7596 E-fermi : -0.3352 XC(G=0): -7.3937 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9420 2.00000 2 -22.6447 2.00000 3 -22.6369 2.00000 4 -22.6060 2.00000 5 -22.5873 2.00000 6 -22.5333 2.00000 7 -22.5022 2.00000 8 -22.4936 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3822.25462 32.19123 -3060.58989 -202.98032 2235.92965 1092.79231 Hartree 5976.22950 9607.88222 6466.61098 -325.66968 1137.20964 193.43479 E(xc) -2772.84999 -2774.80325 -2772.71416 0.99617 5.75908 4.83685 Local -10791.35416-18371.14815-12104.73684 555.87680 -3302.36725 -1207.43730 n-local -1260.31608 -1259.11896 -1258.25458 -8.12757 -0.15092 -5.02269 augment 137.00813 139.33063 140.76667 -0.38640 2.30054 0.24149 Kinetic 11609.94090 11706.95207 11668.33236 -18.24821 -79.32006 -75.04567 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.7787836 -13.8966732 -15.7679274 1.4607831 -0.6393135 3.7997809 in kB -12.3703126 -9.1542773 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0.003352 -0.002369 4.00689 2.70917 3.03228 0.001820 0.003633 0.004704 2.83162 3.45775 0.95603 0.011239 -0.009734 -0.000784 5.87337 1.53976 11.97570 0.004778 -0.010150 -0.003503 7.07103 0.86616 0.61330 -0.020666 0.007743 0.006504 11.26289 6.62973 10.29098 -0.009125 -0.006844 -0.006755 3.75193 2.87327 12.12681 0.014947 -0.007907 0.010381 ----------------------------------------------------------------------------------- total drift: -0.029738 -0.026680 0.018229 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4326173619 eV energy without entropy= -1428.4795236032 energy(sigma->0) = -1428.44825278 d Force = 0.1398574E-03[-0.177E-04, 0.297E-03] d Energy = 0.1638408E-03-0.240E-04 d Force = 0.2347888E+01[ 0.235E+01, 0.235E+01] d Ewald = 0.2347889E+01-0.598E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4574609E-03 (-0.8510346E-02) number of electron 692.0000051 magnetization augmentation part 29.5170685 magnetization free energy = -0.142843307501E+04 energy without entropy= -0.142848006140E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1383567E-03 (-0.1864658E-03) number of electron 692.0000051 magnetization augmentation part 29.5171542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9382 0.9382 free energy = -0.142843321337E+04 energy without entropy= -0.142848017362E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 3) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1497558E-04 (-0.5439457E-05) number of electron 692.0000051 magnetization augmentation part 29.5171692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 0.9555 1.9471 free energy = -0.142843319839E+04 energy without entropy= -0.142848021419E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 4) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1756365E-05 (-0.3824496E-05) number of electron 692.0000051 magnetization augmentation part 29.5171692 magnetization free energy = -0.142843319664E+04 energy without entropy= -0.142848017744E+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 -57.1070 2 -55.1922 3 -55.2111 4 -57.1282 5 -55.0505 6 -55.2576 7 -55.2738 8 -55.1586 9 -57.1946 10 -57.2179 11 -55.3140 12 -54.3958 13 -54.2771 14 -55.8270 15 -54.3322 16 -54.4499 17 -55.6375 18 -54.2192 19 -54.3163 20 -55.3621 21 -54.3716 22 -54.2090 23 -57.3834 24 -55.4913 25 -55.4864 26 -57.4234 27 -55.3892 28 -55.4965 29 -55.4618 30 -55.3113 31 -57.3570 32 -57.4063 33 -55.2735 34 -54.0786 35 -54.0317 36 -55.3848 37 -53.8350 38 -54.0991 39 -55.5287 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-75.04160 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.7228992 -13.9032415 -15.8822119 1.4389429 -0.6540918 3.8125839 in kB -12.3334993 -9.1586040 -10.4622285 0.9478875 -0.4308756 2.5114968 external PRESSURE = -10.6514440 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.006006 11.39113 7.54289 4.65514 0.001955 -0.001757 -0.003053 10.63352 8.68809 4.87708 0.001376 0.000337 -0.003475 10.11241 9.01644 6.13053 0.000949 -0.003063 -0.004183 10.18974 8.17508 7.22774 -0.007734 -0.005430 -0.000500 9.33484 10.26481 6.01038 -0.004247 -0.010967 0.014283 10.10012 9.67480 3.90324 0.001477 -0.008312 -0.021188 8.61460 11.69874 4.12924 0.015054 0.004763 0.007335 7.81722 11.58646 2.98621 0.001021 0.001955 0.013753 7.02366 12.65968 2.58102 -0.005386 -0.003361 0.000881 7.03134 0.37513 3.32960 -0.000014 -0.000499 -0.007513 7.87624 0.50053 4.43772 -0.006646 -0.003877 -0.003846 8.66906 12.90879 4.83237 -0.002020 -0.001747 0.000097 5.58163 1.73260 1.93656 0.003156 -0.004688 0.003620 4.39304 2.46070 2.04270 0.006598 0.002992 0.004780 3.74964 2.87233 0.87829 0.018535 -0.007788 -0.002026 4.27334 2.54970 13.02584 -0.005090 -0.004919 0.006719 5.45769 1.81706 12.94434 -0.016426 0.010488 -0.006567 6.13288 1.41538 0.69282 -0.007670 0.010592 -0.003399 12.04815 6.88178 10.89865 0.002616 -0.006851 0.004831 3.41121 8.48334 1.82244 -0.000082 -0.001226 0.006280 6.19113 2.15306 8.78648 0.001211 0.008275 0.008574 8.40005 7.44817 12.30880 -0.001086 -0.004784 -0.005532 13.40108 13.01050 4.35784 0.002505 -0.004256 0.002391 12.28049 1.05501 10.85577 0.005723 -0.005554 -0.005754 6.71119 5.63206 4.86393 -0.015877 0.003725 0.011721 3.76157 9.66464 9.44583 0.002733 -0.006633 -0.005376 12.04345 5.02639 7.28937 -0.004028 0.007023 -0.001449 9.30947 10.58174 4.64884 0.012490 -0.015150 0.007921 3.78185 11.09753 6.69765 -0.005825 0.004479 0.002063 12.16598 4.86559 12.05575 0.001701 -0.005823 0.010250 12.52409 8.97657 10.00811 0.003435 0.002381 0.001983 3.10504 6.23795 2.43701 0.001760 -0.004169 0.001613 3.32875 10.48448 0.59477 -0.001397 0.004370 -0.012176 12.26202 11.47093 12.54413 -0.003450 -0.005393 0.000964 7.76295 1.05017 10.14128 0.002241 -0.001415 0.005120 4.79614 3.82651 7.93311 0.008212 -0.004550 -0.001740 9.76582 5.75305 13.22062 -0.004903 0.000253 0.012509 6.48691 8.42476 11.34093 -0.002852 -0.001162 0.002377 10.94016 2.77688 2.62497 -0.010327 -0.000626 -0.010798 11.96227 11.27706 5.01048 0.000126 0.000933 -0.004244 1.51334 1.26884 4.54059 0.008716 0.003402 -0.003121 10.34537 13.32077 10.26047 -0.005823 0.002573 -0.005146 2.25917 3.72262 10.97676 -0.003114 -0.002212 0.018567 1.23039 1.01099 10.79879 0.004007 -0.001221 -0.004782 4.70387 4.42849 5.08471 -0.012212 -0.000506 0.001983 8.17883 7.43842 4.84180 -0.005772 0.007893 0.006355 2.02093 8.09848 9.11518 0.000445 0.002494 0.002868 5.93021 10.60031 9.34722 -0.003261 -0.000982 0.002509 6.20246 1.44637 3.13989 0.002429 0.009590 -0.003004 10.51428 5.64320 8.95953 -0.001976 0.001878 0.010206 13.05195 4.90775 5.16395 0.002008 -0.003850 0.010694 8.77837 10.87911 6.91744 0.001186 0.002362 0.000882 10.24146 9.69828 2.69562 0.002661 0.002328 -0.010835 1.34281 9.90858 11.85310 0.003432 -0.004977 -0.006010 1.04270 5.26212 0.46976 0.005609 0.002190 0.002882 5.23915 10.35560 2.39904 -0.003323 -0.004326 -0.001520 5.38535 11.62710 4.52841 0.002698 -0.011763 -0.000862 2.20879 9.22072 6.16792 -0.001016 -0.004262 0.000653 2.07185 7.93703 4.04180 0.005471 0.008465 -0.008988 6.49353 11.56300 6.67530 0.003971 -0.002328 -0.000551 7.52068 0.08918 7.67213 -0.008607 -0.004375 0.000298 3.61205 1.73584 8.45544 0.007601 -0.002892 0.001250 2.58029 13.15407 7.46596 0.001682 0.002752 0.000552 5.37273 6.19681 9.63592 -0.001746 -0.000930 -0.005358 8.93954 3.30564 11.81169 0.002957 -0.000003 0.007226 10.29389 7.70310 0.78012 0.001328 0.012357 -0.007241 12.04526 9.43468 0.83108 -0.001919 0.007708 -0.006757 10.14338 11.48007 10.96015 0.005423 -0.007663 -0.007461 8.39867 9.73700 10.87179 0.004318 -0.001012 -0.004137 1.25173 11.83734 0.06832 0.014036 0.005150 0.004017 1.82168 12.53006 2.38805 -0.005546 -0.002334 0.004740 11.08737 13.07133 3.21764 0.013433 -0.003492 -0.001173 10.52322 12.27807 0.94670 0.010806 0.008217 -0.000166 1.48217 1.83428 7.57071 -0.000446 -0.006206 -0.006567 10.92835 12.22192 7.66427 -0.002938 -0.004811 -0.004202 9.80715 1.11421 11.88886 0.005077 -0.000767 -0.002084 9.16273 1.89455 0.72915 0.008498 -0.007666 -0.003476 13.28458 2.68724 1.66032 0.016115 -0.009028 -0.006994 0.49003 1.85129 12.83736 -0.011701 -0.002311 -0.013496 8.98310 4.06201 1.17384 0.004295 0.000820 0.000899 7.05589 5.23872 2.20361 0.010490 -0.009047 0.007954 8.47790 4.14708 6.11393 -0.007780 0.003594 -0.000945 10.39183 2.91140 5.07284 -0.015433 0.008016 0.000196 7.26036 9.10275 7.18662 -0.002901 -0.001252 0.000691 3.13964 6.15504 7.12898 -0.006298 -0.000263 0.002742 1.12032 10.14591 9.23821 -0.002437 -0.006700 0.000085 13.42747 12.13961 9.88536 0.005531 -0.002343 0.002556 3.58903 0.33243 11.48854 0.000190 -0.008112 0.004766 4.75656 11.68223 10.98827 -0.002148 -0.008683 0.001841 13.23799 3.36585 11.17607 -0.004552 -0.001086 -0.012160 11.51106 3.42056 9.38467 0.010198 0.006750 -0.005526 1.17274 5.00736 6.87743 -0.002754 -0.006609 -0.003468 2.91192 4.39969 8.52820 -0.002686 -0.001700 -0.003330 11.82238 7.29680 3.68408 -0.002750 0.003272 0.004985 9.73863 8.41721 8.19043 0.002644 -0.008959 0.001745 7.79325 10.64844 2.43069 -0.001839 0.020460 0.019071 6.36499 12.54677 1.72156 -0.004892 0.004262 -0.005683 7.86704 1.43632 4.99247 -0.002747 0.005995 -0.005578 9.30610 12.99940 5.71011 -0.007833 0.004914 0.000015 4.00693 2.70949 3.03219 0.004565 0.002320 0.003335 2.83182 3.45784 0.95608 0.009624 -0.008828 0.001994 5.87323 1.53948 11.97555 0.000210 -0.007284 0.003607 7.07075 0.86628 0.61313 -0.019517 0.007512 0.007327 11.26257 6.62941 10.29119 -0.008120 -0.006257 -0.006542 3.75176 2.87313 12.12692 0.012097 -0.006513 0.008931 ----------------------------------------------------------------------------------- total drift: -0.021272 -0.039895 0.008503 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4331966360 eV energy without entropy= -1428.4801774357 energy(sigma->0) = -1428.44885690 d Force = 0.5465103E-03[ 0.304E-03, 0.789E-03] d Energy = 0.5792741E-03-0.328E-04 d Force = 0.1078852E+01[ 0.108E+01, 0.108E+01] d Ewald = 0.1078852E+01 0.793E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000579 1 .order -0.000547 -0.000789 -0.000304 (g-gl).g = 0.208E-02 g.g = 0.339E-02 gl.gl = 0.409E-02 g(Force) = 0.339E-02 g(Stress)= 0.000E+00 ortho =-0.973E-04 gamma = 0.50830 trial = 0.23651 opt step = 0.38451 (harmonic = 0.38451) maximal distance =0.00140777 next E = -1428.433259 (d E = -0.00064) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.6212993E-04 (-0.3334991E-02) number of electron 692.0000051 magnetization augmentation part 29.5171603 magnetization free energy = -0.142843326052E+04 energy without entropy= -0.142848030440E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.5472465E-04 (-0.7378290E-04) number of electron 692.0000051 magnetization augmentation part 29.5172188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9440 0.9440 free energy = -0.142843331525E+04 energy without entropy= -0.142848034454E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.6013710E-05 (-0.1929251E-05) number of electron 692.0000051 magnetization augmentation part 29.5172188 magnetization free energy = -0.142843330923E+04 energy without entropy= -0.142848037724E+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 -57.1076 2 -55.1924 3 -55.2111 4 -57.1274 5 -55.0504 6 -55.2578 7 -55.2742 8 -55.1592 9 -57.1944 10 -57.2177 11 -55.3144 12 -54.3957 13 -54.2768 14 -55.8269 15 -54.3323 16 -54.4495 17 -55.6373 18 -54.2191 19 -54.3161 20 -55.3617 21 -54.3714 22 -54.2087 23 -57.3836 24 -55.4914 25 -55.4866 26 -57.4233 27 -55.3893 28 -55.4965 29 -55.4619 30 -55.3114 31 -57.3574 32 -57.4069 33 -55.2730 34 -54.0780 35 -54.0310 36 -55.3846 37 -53.8352 38 -54.0990 39 -55.5285 40 -54.0972 41 -54.2656 42 -55.2106 43 -54.2287 44 -54.0845 45 -57.2652 46 -55.2939 47 -55.3728 48 -57.2556 49 -55.2409 50 -55.4437 51 -55.2146 52 -55.1626 53 -56.9044 54 -57.4530 55 -55.3350 56 -54.1660 57 -54.2538 58 -55.6574 59 -54.1380 60 -54.2361 61 -55.9390 62 -54.3462 63 -54.5228 64 -55.3617 65 -54.6309 66 -54.4749 67 -57.1733 68 -55.3516 69 -55.3557 70 -57.2416 71 -55.1967 72 -55.2988 73 -55.3446 74 -55.2747 75 -57.2867 76 -57.1357 77 -55.2748 78 -54.1379 79 -54.1890 80 -55.7143 81 -54.0972 82 -54.1515 83 -56.4122 84 -54.9845 85 -54.9832 86 -56.0017 87 -55.1423 88 -54.5791 89 -57.8249 90 -55.5579 91 -55.5638 92 -57.6775 93 -55.3694 94 -55.3965 95 -55.3801 96 -55.3619 97 -57.3083 98 -57.2444 99 -55.3989 100 -54.5010 101 -54.3822 102 -55.8139 103 -54.2683 104 -54.4764 105 -55.4092 106 -53.7361 107 -53.8006 108 -53.5971 109 -53.9306 110 -53.9986 111 -70.2334 112 -70.5689 113 -70.8690 114 -70.8263 115 -70.6445 116 -70.5294 117 -70.5523 118 -70.6572 119 -71.1400 120 -70.7587 121 -77.2289 122 -75.8035 123 -75.7711 124 -75.8963 125 -75.9572 126 -76.8145 127 -76.0589 128 -76.1468 129 -76.1036 130 -76.1144 131 -77.2731 132 -76.0452 133 -75.8925 134 -75.4903 135 -75.7219 136 -77.1590 137 -75.8057 138 -75.9774 139 -75.9751 140 -75.8448 141 -77.0736 142 -76.6485 143 -76.4034 144 -76.0218 145 -75.9340 146 -37.9140 147 -38.0631 148 -37.5794 149 -37.5903 150 -37.7143 151 -37.7280 152 -37.4458 153 -37.4655 154 -37.7117 155 -37.6155 156 -38.3687 157 -38.1767 158 -37.2392 159 -37.3722 160 -36.9154 161 -37.2381 162 -37.2948 163 -37.3815 164 -37.5360 165 -37.3951 166 -38.2491 167 -38.0838 168 -37.2083 169 -37.6795 170 -37.3704 171 -37.4000 172 -37.5879 173 -37.6872 174 -37.9982 175 -37.8371 176 -38.1381 177 -38.2290 178 -37.2378 179 -37.6409 180 -37.3312 181 -37.1652 182 -37.8328 183 -38.0639 184 -38.1411 185 -37.7067 186 -38.2873 187 -38.3223 188 -37.6584 189 -37.7001 190 -37.5619 191 -37.7754 192 -36.8268 193 -36.9922 194 -37.2910 195 -37.5258 196 -39.8247 197 -36.7625 E-fermi : -0.3359 XC(G=0): -7.3937 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9425 2.00000 2 -22.6456 2.00000 3 -22.6362 2.00000 4 -22.6095 2.00000 5 -22.5870 2.00000 6 -22.5367 2.00000 7 -22.5034 2.00000 8 -22.4895 2.00000 9 -22.4202 2.00000 10 -22.3977 2.00000 11 -22.3588 2.00000 12 -22.3533 2.00000 13 -22.3117 2.00000 14 -22.2454 2.00000 15 -22.1850 2.00000 16 -22.0614 2.00000 17 -22.0460 2.00000 18 -21.9280 2.00000 19 -21.8809 2.00000 20 -21.8478 2.00000 21 -21.8412 2.00000 22 -21.8164 2.00000 23 -21.7583 2.00000 24 -21.6989 2.00000 25 -21.4670 2.00000 26 -20.2307 2.00000 27 -19.9166 2.00000 28 -19.8493 2.00000 29 -19.8354 2.00000 30 -19.7395 2.00000 31 -19.7017 2.00000 32 -19.6857 2.00000 33 -19.6622 2.00000 34 -19.6168 2.00000 35 -19.3418 2.00000 36 -18.1203 2.00000 37 -18.0637 2.00000 38 -17.9356 2.00000 39 -17.8959 2.00000 40 -17.7058 2.00000 41 -17.2388 2.00000 42 -17.0928 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59077 5.98721 11.81129 0.019927 0.018493 0.008195 0.29115 6.68346 12.40385 0.004312 -0.007376 0.004819 0.37760 7.95778 11.82540 0.005337 0.000348 -0.000012 12.76510 8.07405 10.79779 0.003680 0.004105 -0.003762 1.30551 8.89918 12.25667 -0.013179 -0.003878 -0.007060 2.12654 8.48079 13.29664 -0.006853 -0.003455 0.003308 2.05420 7.19683 0.45290 -0.012656 -0.001331 0.004044 1.13912 6.24755 0.01361 -0.005847 -0.001993 0.000685 2.90782 7.16596 1.66757 0.001894 -0.009532 0.016902 3.02436 9.31014 0.73167 0.003487 -0.005190 0.004525 3.66728 9.06199 3.09645 -0.008251 -0.015652 -0.008622 4.60017 10.08729 3.23766 0.004893 0.004190 -0.005024 4.67988 10.80356 4.43285 -0.000784 -0.004094 -0.011959 3.82178 10.46967 5.47824 0.001613 0.015539 0.008055 2.89123 9.43205 5.34421 -0.012685 -0.005827 0.004015 2.81361 8.72727 4.15735 0.008844 0.014471 0.000720 4.46413 12.27209 6.99035 0.005679 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-0.002135 0.000154 0.015585 6.48693 8.42476 11.34092 -0.007110 0.005369 0.001391 10.94012 2.77692 2.62532 -0.007392 -0.002318 -0.012121 11.96259 11.27694 5.01021 0.000729 0.002930 -0.002437 1.51362 1.26877 4.54046 0.007716 0.001742 -0.001392 10.34528 13.32095 10.26042 -0.002021 0.004926 -0.007521 2.25897 3.72269 10.97640 0.019156 -0.000426 0.044419 1.23043 1.01097 10.79878 0.002163 0.000800 -0.005410 4.70356 4.42873 5.08477 -0.020783 -0.010314 -0.001303 8.17859 7.43853 4.84188 -0.004156 0.010116 0.005091 2.02081 8.09838 9.11533 0.002166 0.001965 0.002608 5.93013 10.60025 9.34727 -0.004165 -0.003156 0.001393 6.20263 1.44660 3.13984 0.001068 0.013082 -0.001521 10.51422 5.64293 8.95934 -0.000604 0.002760 0.006220 13.05182 4.90767 5.16403 0.012242 -0.012503 -0.000713 8.77832 10.87921 6.91763 0.006198 -0.003588 -0.007232 10.24155 9.69842 2.69556 0.000353 0.002626 0.009668 1.34290 9.90850 11.85303 0.003063 -0.008101 -0.005117 1.04262 5.26193 0.46978 0.006179 0.002125 0.003728 5.23948 10.35556 2.39914 -0.007482 -0.006692 0.001855 5.38555 11.62709 4.52843 -0.002544 -0.017915 -0.001408 2.20854 9.22070 6.16787 0.002643 -0.002383 -0.002119 2.07190 7.93715 4.04180 0.003763 0.007009 -0.008984 6.49354 11.56299 6.67554 0.005911 -0.004709 -0.001523 7.52074 0.08912 7.67218 -0.009863 -0.004405 0.000659 3.61218 1.73598 8.45542 0.006090 -0.001845 0.002046 2.58040 13.15426 7.46620 -0.003228 0.001489 0.000357 5.37287 6.19696 9.63587 -0.001393 -0.000987 -0.005125 8.93950 3.30565 11.81195 0.001372 0.001454 0.006447 10.29396 7.70341 0.78018 0.001591 0.011982 -0.006845 12.04554 9.43490 0.83064 0.000096 0.007700 -0.004577 10.14348 11.47984 10.95947 0.005866 -0.005049 -0.009551 8.39865 9.73686 10.87159 0.005204 -0.000460 -0.004196 1.25207 11.83736 0.06788 0.009576 0.006349 0.007401 1.82197 12.52982 2.38732 -0.003134 -0.002104 0.005824 11.08757 13.07131 3.21701 0.012902 -0.002622 0.001504 10.52347 12.27828 0.94621 0.012823 0.008191 0.000124 1.48228 1.83416 7.57063 0.000609 -0.005358 -0.006807 10.92841 12.22184 7.66404 -0.000692 -0.002990 -0.004254 9.80700 1.11422 11.88933 0.006973 -0.000559 -0.002767 9.16275 1.89447 0.72948 0.014203 -0.008023 -0.005627 13.28479 2.68712 1.66048 0.013090 -0.010335 -0.008925 0.49006 1.85119 12.83778 -0.010992 -0.002056 -0.013996 8.98341 4.06192 1.17402 0.004370 0.001334 -0.004048 7.05591 5.23850 2.20342 0.009848 -0.008229 0.007854 8.47736 4.14728 6.11404 -0.007477 0.003590 0.001818 10.39147 2.91173 5.07338 -0.008906 0.003535 0.005419 7.26021 9.10271 7.18666 -0.002892 -0.000805 0.000860 3.13941 6.15506 7.12895 -0.007436 -0.000615 0.002848 1.12020 10.14593 9.23815 -0.001733 -0.005906 0.000762 13.42742 12.13965 9.88533 0.004726 -0.001990 0.002743 3.58894 0.33231 11.48872 0.001072 -0.005954 0.006101 4.75640 11.68214 10.98853 0.000890 -0.008462 0.003019 13.23808 3.36585 11.17590 -0.009617 0.003244 0.004174 11.51114 3.42057 9.38477 0.007986 0.006937 -0.005692 1.17271 5.00717 6.87717 -0.006584 -0.011457 0.005202 2.91188 4.39958 8.52804 0.005765 0.000814 -0.006324 11.82231 7.29686 3.68401 -0.002296 0.002766 0.004225 9.73870 8.41705 8.19055 0.003310 -0.009845 0.000221 7.79317 10.64854 2.43085 -0.001647 0.019278 0.019082 6.36490 12.54699 1.72169 -0.008320 0.002907 -0.010598 7.86719 1.43642 4.99255 -0.002721 0.012308 -0.001508 9.30616 12.99950 5.71017 -0.007623 0.005901 0.001351 4.00696 2.70969 3.03214 0.006571 0.001421 0.002119 2.83194 3.45789 0.95611 0.008774 -0.008297 0.003771 5.87314 1.53930 11.97545 -0.002748 -0.005516 0.007859 7.07057 0.86635 0.61302 -0.018682 0.007263 0.008021 11.26238 6.62921 10.29131 -0.007736 -0.006032 -0.006628 3.75165 2.87304 12.12699 0.010621 -0.005924 0.008413 ----------------------------------------------------------------------------------- total drift: -0.022381 -0.044916 0.006593 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4333092332 eV energy without entropy= -1428.4803772434 energy(sigma->0) = -1428.44899857 d Force = 0.1082861E-03[ 0.265E-04, 0.190E-03] d Energy = 0.1125972E-03-0.431E-05 d Force = 0.6741895E+00[ 0.674E+00, 0.675E+00] d Ewald = 0.6741899E+00-0.364E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3370879E-03 (-0.5108960E-02) number of electron 692.0000051 magnetization augmentation part 29.5168633 magnetization free energy = -0.142843365233E+04 energy without entropy= -0.142848076631E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.7867666E-04 (-0.1048884E-03) number of electron 692.0000051 magnetization augmentation part 29.5170093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9805 0.9805 free energy = -0.142843373101E+04 energy without entropy= -0.142848081959E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 3) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.7541639E-05 (-0.3131739E-05) number of electron 692.0000051 magnetization augmentation part 29.5170093 magnetization free energy = -0.142843372347E+04 energy without entropy= -0.142848085607E+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 -57.1066 2 -55.1928 3 -55.2113 4 -57.1276 5 -55.0503 6 -55.2579 7 -55.2741 8 -55.1592 9 -57.1950 10 -57.2176 11 -55.3136 12 -54.3952 13 -54.2761 14 -55.8265 15 -54.3316 16 -54.4486 17 -55.6373 18 -54.2193 19 -54.3161 20 -55.3618 21 -54.3713 22 -54.2087 23 -57.3829 24 -55.4916 25 -55.4866 26 -57.4239 27 -55.3895 28 -55.4965 29 -55.4620 30 -55.3116 31 -57.3579 32 -57.4070 33 -55.2736 34 -54.0786 35 -54.0314 36 -55.3857 37 -53.8359 38 -54.0996 39 -55.5294 40 -54.0975 41 -54.2657 42 -55.2109 43 -54.2288 44 -54.0845 45 -57.2650 46 -55.2944 47 -55.3733 48 -57.2556 49 -55.2409 50 -55.4441 51 -55.2151 52 -55.1629 53 -56.9048 54 -57.4533 55 -55.3351 56 -54.1661 57 -54.2536 58 -55.6581 59 -54.1382 60 -54.2361 61 -55.9394 62 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142 -76.6496 143 -76.4016 144 -76.0231 145 -75.9366 146 -37.9135 147 -38.0640 148 -37.5795 149 -37.5882 150 -37.7146 151 -37.7264 152 -37.4456 153 -37.4654 154 -37.7126 155 -37.6149 156 -38.3673 157 -38.1751 158 -37.2386 159 -37.3724 160 -36.9162 161 -37.2375 162 -37.2959 163 -37.3817 164 -37.5361 165 -37.3958 166 -38.2495 167 -38.0820 168 -37.2081 169 -37.6801 170 -37.3718 171 -37.3997 172 -37.5870 173 -37.6861 174 -37.9978 175 -37.8361 176 -38.1372 177 -38.2278 178 -37.2363 179 -37.6411 180 -37.3311 181 -37.1646 182 -37.8365 183 -38.0639 184 -38.1425 185 -37.7070 186 -38.2887 187 -38.3232 188 -37.6590 189 -37.6989 190 -37.5607 191 -37.7760 192 -36.8282 193 -36.9905 194 -37.2904 195 -37.5257 196 -39.8217 197 -36.7635 E-fermi : -0.3362 XC(G=0): -7.3937 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9431 2.00000 2 -22.6456 2.00000 3 -22.6365 2.00000 4 -22.6109 2.00000 5 -22.5874 2.00000 6 -22.5367 2.00000 7 -22.5035 2.00000 8 -22.4908 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3822.25336 30.45934 -3061.18760 -203.95322 2235.03831 1093.74145 Hartree 5975.85309 9606.84852 6465.64338 -326.55073 1136.46931 194.57840 E(xc) -2772.83916 -2774.79863 -2772.70242 0.99763 5.75787 4.83525 Local -10790.84764-18368.48839-12103.17352 557.68739 -3300.70009 -1209.57076 n-local -1260.32936 -1259.10895 -1258.23367 -8.12370 -0.14153 -5.02369 augment 137.01392 139.33755 140.76941 -0.38467 2.30006 0.23900 Kinetic 11609.90604 11707.01413 11668.10365 -18.28558 -79.38262 -75.00320 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6789329 -13.9188753 -15.9632307 1.3871249 -0.6586854 3.7964563 in kB -12.3045371 -9.1689026 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5.23816 2.20332 0.009718 -0.007575 0.008182 8.47669 4.14753 6.11417 -0.005999 0.002904 0.001631 10.39098 2.91212 5.07403 -0.008767 0.003484 0.004296 7.26000 9.10267 7.18672 -0.004971 -0.001984 0.000956 3.13908 6.15509 7.12896 -0.004324 0.001785 0.002580 1.12005 10.14587 9.23810 0.001087 -0.001940 0.003059 13.42743 12.13968 9.88534 0.002846 -0.001300 0.002651 3.58885 0.33210 11.48899 0.000945 -0.004046 0.006794 4.75624 11.68194 10.98884 0.000327 -0.007339 0.003351 13.23805 3.36589 11.17577 -0.012137 0.007639 0.018534 11.51133 3.42067 9.38481 0.003672 0.006138 -0.004833 1.17260 5.00682 6.87696 -0.005778 -0.010313 0.001961 2.91192 4.39948 8.52778 0.005120 0.001685 -0.007248 11.82220 7.29696 3.68398 -0.000584 0.001627 0.000291 9.73881 8.41675 8.19069 0.002341 -0.009783 0.000982 7.79305 10.64890 2.43126 -0.001484 0.013418 0.016943 6.36470 12.54726 1.72170 -0.005549 0.001839 -0.007164 7.86732 1.43668 4.99260 -0.003544 0.010050 -0.003006 9.30613 12.99968 5.71026 -0.005922 0.006868 0.004477 4.00708 2.70992 3.03211 0.005967 0.002354 0.005119 2.83218 3.45784 0.95619 0.010432 -0.009232 0.004009 5.87301 1.53904 11.97545 -0.005608 -0.003528 0.009520 7.07015 0.86652 0.61300 -0.015223 0.005913 0.006558 11.26207 6.62891 10.29136 -0.000225 -0.004923 -0.000248 3.75167 2.87287 12.12717 0.005509 -0.003567 0.005423 ----------------------------------------------------------------------------------- total drift: -0.020111 -0.046133 0.003219 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4337234698 eV energy without entropy= -1428.4808560724 energy(sigma->0) = -1428.44943434 d Force = 0.4175787E-03[ 0.301E-03, 0.535E-03] d Energy = 0.4142366E-03 0.334E-05 d Force = 0.5752447E+00[ 0.575E+00, 0.575E+00] d Ewald = 0.5752457E+00-0.109E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000414 1 .order -0.000418 -0.000535 -0.000301 (g-gl).g = 0.200E-02 g.g = 0.190E-02 gl.gl = 0.339E-02 g(Force) = 0.190E-02 g(Stress)= 0.000E+00 ortho = 0.179E-03 gamma = 0.59159 trial = 0.26611 opt step = 0.60766 (harmonic = 0.60766) maximal distance =0.00147499 next E = -1428.433920 (d E = -0.00061) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5213673E-04 (-0.8394059E-02) number of electron 692.0000051 magnetization augmentation part 29.5164838 magnetization free energy = -0.142843378315E+04 energy without entropy= -0.142848095302E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1273904E-03 (-0.1700397E-03) number of electron 692.0000051 magnetization augmentation part 29.5167223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9919 0.9919 free energy = -0.142843391054E+04 energy without entropy= -0.142848105077E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 3) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.1247363E-04 (-0.5250438E-05) number of electron 692.0000051 magnetization augmentation part 29.5167163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 0.9510 1.9650 free energy = -0.142843389806E+04 energy without entropy= -0.142848109059E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 4) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.7583876E-06 (-0.2997807E-05) number of electron 692.0000051 magnetization augmentation part 29.5167163 magnetization free energy = -0.142843389731E+04 energy without entropy= -0.142848102818E+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 -57.1060 2 -55.1927 3 -55.2116 4 -57.1287 5 -55.0504 6 -55.2579 7 -55.2737 8 -55.1583 9 -57.1952 10 -57.2180 11 -55.3126 12 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----------------------------------------------------------------------------------- total drift: -0.026006 -0.039769 0.007995 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4338973065 eV energy without entropy= -1428.4810281824 energy(sigma->0) = -1428.44960760 d Force = 0.1707222E-03[-0.443E-04, 0.386E-03] d Energy = 0.1738367E-03-0.311E-05 d Force = 0.7377477E+00[ 0.737E+00, 0.738E+00] d Ewald = 0.7377477E+00 0.804E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2474215E-03 (-0.3196372E-02) number of electron 692.0000051 magnetization augmentation part 29.5166688 magnetization free energy = -0.142843414549E+04 energy without entropy= -0.142848134644E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.4992643E-04 (-0.6551307E-04) number of electron 692.0000051 magnetization augmentation part 29.5169172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9678 0.9678 free energy = -0.142843419541E+04 energy without entropy= -0.142848138514E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3793029E-05 (-0.1657861E-05) number of electron 692.0000051 magnetization augmentation part 29.5169172 magnetization free energy = -0.142843419162E+04 energy without entropy= -0.142848139820E+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 -57.1062 2 -55.1929 3 -55.2114 4 -57.1277 5 -55.0501 6 -55.2578 7 -55.2737 8 -55.1587 9 -57.1953 10 -57.2180 11 -55.3125 12 -54.3943 13 -54.2751 14 -55.8261 15 -54.3307 16 -54.4471 17 -55.6372 18 -54.2197 19 -54.3160 20 -55.3619 21 -54.3711 22 -54.2086 23 -57.3823 24 -55.4919 25 -55.4866 26 -57.4240 27 -55.3899 28 -55.4966 29 -55.4622 30 -55.3121 31 -57.3585 32 -57.4071 33 -55.2746 34 -54.0794 35 -54.0322 36 -55.3872 37 -53.8370 38 -54.1006 39 -55.5307 40 -54.0979 41 -54.2657 42 -55.2114 43 -54.2286 44 -54.0846 45 -57.2648 46 -55.2952 47 -55.3741 48 -57.2560 49 -55.2410 50 -55.4447 51 -55.2160 52 -55.1636 53 -56.9052 54 -57.4535 55 -55.3353 56 -54.1661 57 -54.2530 58 -55.6590 59 -54.1382 60 -54.2358 61 -55.9398 62 -54.3462 63 -54.5227 64 -55.3628 65 -54.6314 66 -54.4757 67 -57.1730 68 -55.3513 69 -55.3551 70 -57.2434 71 -55.1965 72 -55.2984 73 -55.3442 74 -55.2746 75 -57.2854 76 -57.1345 77 -55.2734 78 -54.1375 79 -54.1880 80 -55.7135 81 -54.0958 82 -54.1507 83 -56.4101 84 -54.9847 85 -54.9835 86 -56.0032 87 -55.1446 88 -54.5827 89 -57.8271 90 -55.5588 91 -55.5653 92 -57.6770 93 -55.3702 94 -55.3976 95 -55.3817 96 -55.3631 97 -57.3093 98 -57.2466 99 -55.3983 100 -54.5002 101 -54.3832 102 -55.8133 103 -54.2685 104 -54.4761 105 -55.4070 106 -53.7338 107 -53.7979 108 -53.5945 109 -53.9290 110 -53.9957 111 -70.2316 112 -70.5705 113 -70.8684 114 -70.8297 115 -70.6407 116 -70.5297 117 -70.5551 118 -70.6535 119 -71.1439 120 -70.7542 121 -77.2297 122 -75.7995 123 -75.7731 124 -75.8988 125 -75.9567 126 -76.8197 127 -76.0556 128 -76.1490 129 -76.1043 130 -76.1133 131 -77.2742 132 -76.0447 133 -75.8933 134 -75.4905 135 -75.7146 136 -77.1589 137 -75.8027 138 -75.9807 139 -75.9744 140 -75.8443 141 -77.0736 142 -76.6519 143 -76.3997 144 -76.0250 145 -75.9401 146 -37.9138 147 -38.0651 148 -37.5794 149 -37.5863 150 -37.7144 151 -37.7244 152 -37.4455 153 -37.4656 154 -37.7140 155 -37.6142 156 -38.3659 157 -38.1728 158 -37.2391 159 -37.3732 160 -36.9168 161 -37.2371 162 -37.2978 163 -37.3812 164 -37.5365 165 -37.3974 166 -38.2515 167 -38.0816 168 -37.2078 169 -37.6812 170 -37.3729 171 -37.3981 172 -37.5853 173 -37.6853 174 -37.9982 175 -37.8350 176 -38.1373 177 -38.2261 178 -37.2344 179 -37.6414 180 -37.3311 181 -37.1635 182 -37.8369 183 -38.0645 184 -38.1461 185 -37.7073 186 -38.2907 187 -38.3249 188 -37.6605 189 -37.6962 190 -37.5579 191 -37.7771 192 -36.8289 193 -36.9887 194 -37.2898 195 -37.5253 196 -39.8174 197 -36.7655 E-fermi : -0.3367 XC(G=0): -7.3937 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9451 2.00000 2 -22.6457 2.00000 3 -22.6369 2.00000 4 -22.6135 2.00000 5 -22.5880 2.00000 6 -22.5373 2.00000 7 -22.5038 2.00000 8 -22.4912 2.00000 9 -22.4169 2.00000 10 -22.3965 2.00000 11 -22.3592 2.00000 12 -22.3535 2.00000 13 -22.3110 2.00000 14 -22.2539 2.00000 15 -22.1808 2.00000 16 -22.0602 2.00000 17 -22.0447 2.00000 18 -21.9359 2.00000 19 -21.8803 2.00000 20 -21.8489 2.00000 21 -21.8414 2.00000 22 -21.8126 2.00000 23 -21.7575 2.00000 24 -21.6959 2.00000 25 -21.4462 2.00000 26 -20.2343 2.00000 27 -19.9164 2.00000 28 -19.8528 2.00000 29 -19.8328 2.00000 30 -19.7360 2.00000 31 -19.6968 2.00000 32 -19.6878 2.00000 33 -19.6632 2.00000 34 -19.6141 2.00000 35 -19.3376 2.00000 36 -18.1206 2.00000 37 -18.0633 2.00000 38 -17.9362 2.00000 39 -17.8957 2.00000 40 -17.7065 2.00000 41 -17.2382 2.00000 42 -17.0940 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59099 5.98692 11.81227 -0.011669 -0.018575 0.000431 0.29130 6.68261 12.40432 -0.003088 0.003164 -0.006596 0.37778 7.95691 11.82557 -0.004190 0.001217 -0.006863 12.76529 8.07356 10.79794 -0.003542 -0.015144 0.000247 1.30519 8.89854 12.25639 0.001652 0.001222 0.000988 2.12623 8.48029 13.29658 -0.002805 -0.001146 0.009023 2.05357 7.19647 0.45298 -0.001913 0.000789 0.016232 1.13888 6.24687 0.01396 -0.000681 -0.000630 0.004371 2.90740 7.16547 1.66786 -0.001731 0.002390 -0.003312 3.02469 9.30959 0.73156 -0.003777 0.003950 -0.006575 3.66705 9.06152 3.09603 0.007984 0.008148 0.006235 4.60008 10.08682 3.23730 0.004471 0.004248 0.006150 4.67972 10.80303 4.43266 0.002025 0.006192 -0.001573 3.82150 10.47046 5.47873 -0.007825 -0.008606 -0.010008 2.89092 9.43240 5.34454 -0.000993 0.006557 -0.003304 2.81386 8.72811 4.15737 -0.007185 -0.003307 0.000929 4.46440 12.27253 6.99052 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13.22209 -0.001350 0.006414 0.013416 6.48676 8.42492 11.34100 0.000008 -0.001623 0.004696 10.93971 2.77696 2.62603 -0.000996 -0.002533 0.010952 11.96361 11.27670 5.00929 -0.004613 0.003951 0.003486 1.51485 1.26863 4.54001 0.001105 -0.001606 0.007314 10.34493 13.32174 10.25993 0.002485 0.005472 -0.006123 2.25889 3.72289 10.97669 -0.021113 -0.002837 -0.035972 1.23063 1.01099 10.79852 -0.004095 0.008925 -0.007256 4.70180 4.42925 5.08494 -0.000696 0.012621 0.003346 8.17767 7.43933 4.84233 -0.001910 0.004456 -0.000847 2.02047 8.09811 9.11593 -0.005530 -0.001315 0.002308 5.92970 10.59992 9.34751 0.001852 -0.001132 0.000275 6.20329 1.44783 3.13961 0.014207 -0.003403 0.002889 10.51402 5.64222 8.95904 -0.000566 0.005858 0.012646 13.05184 4.90696 5.16438 -0.006991 0.001827 0.012814 8.77835 10.87942 6.91804 -0.001821 -0.001012 0.009264 10.24188 9.69899 2.69546 0.002466 0.002748 -0.022945 1.34333 9.90782 11.85256 -0.000071 -0.011267 -0.005788 1.04263 5.26141 0.47003 0.005447 -0.003448 0.007112 5.24022 10.35515 2.39956 -0.007311 -0.007133 -0.002096 5.38605 11.62621 4.52840 -0.006081 -0.021498 -0.004000 2.20787 9.22051 6.16762 0.001480 -0.001674 0.000551 2.07223 7.93788 4.04143 0.002684 0.008113 -0.005396 6.49383 11.56274 6.67623 0.002759 -0.000631 0.000495 7.52050 0.08874 7.67239 -0.004849 -0.002432 0.004468 3.61283 1.73637 8.45549 -0.002113 0.003195 0.006031 2.58063 13.15491 7.46696 0.001652 -0.001649 -0.000680 5.37329 6.19737 9.63550 0.006189 -0.005901 -0.000109 8.93939 3.30582 11.81303 -0.007799 0.008927 0.001409 10.29426 7.70496 0.78004 0.003213 0.010700 -0.006614 12.04644 9.43594 0.82900 -0.003051 0.006332 -0.005352 10.14406 11.47886 10.95683 0.006887 -0.005087 -0.008733 8.39883 9.73638 10.87079 0.009008 0.000817 -0.002943 1.25359 11.83769 0.06679 0.012306 0.002705 -0.000305 1.82276 12.52896 2.38522 -0.000335 -0.001037 0.006682 11.08877 13.07114 3.21504 0.010373 -0.000682 0.004257 10.52484 12.27930 0.94462 0.005622 0.006137 -0.002219 1.48270 1.83354 7.57010 0.005041 -0.001232 -0.006211 10.92866 12.22149 7.66310 0.009826 0.006148 -0.003375 9.80686 1.11422 11.89071 0.009098 -0.000710 -0.005546 9.16344 1.89386 0.73028 0.005706 -0.008930 -0.004017 13.28606 2.68630 1.66065 0.011562 -0.007437 0.000461 0.48967 1.85078 12.83851 -0.009110 -0.000059 -0.011557 8.98460 4.06167 1.17445 0.001728 0.001322 0.006986 7.05641 5.23743 2.20318 0.009015 -0.005805 0.008076 8.47531 4.14805 6.11444 -0.003145 0.001666 0.001005 10.38993 2.91294 5.07535 -0.009708 0.004249 0.000529 7.25954 9.10255 7.18685 -0.006977 -0.002973 0.000867 3.13840 6.15516 7.12899 0.000849 0.005514 0.001822 1.11977 10.14578 9.23803 0.005460 0.004481 0.006675 13.42745 12.13973 9.88537 -0.000452 -0.000054 0.002366 3.58869 0.33168 11.48959 0.000540 -0.000629 0.007918 4.75590 11.68148 10.98949 -0.001891 -0.005074 0.003657 13.23789 3.36606 11.17574 -0.011003 0.010245 0.026224 11.51171 3.42090 9.38485 -0.003360 0.004745 -0.002846 1.17234 5.00606 6.87651 -0.002430 -0.005223 -0.010283 2.91201 4.39928 8.52721 -0.000651 0.002145 -0.008760 11.82199 7.29717 3.68390 0.001737 -0.000052 -0.004774 9.73905 8.41609 8.19098 0.000873 -0.009429 0.000857 7.79282 10.64966 2.43219 -0.001326 0.003861 0.013420 6.36428 12.54781 1.72169 0.002788 -0.000477 0.003072 7.86755 1.43726 4.99269 -0.004936 0.001775 -0.008070 9.30604 13.00010 5.71050 -0.003139 0.008770 0.009631 4.00735 2.71041 3.03211 0.004504 0.004250 0.010993 2.83276 3.45767 0.95638 0.008553 -0.007684 0.005037 5.87268 1.53851 11.97552 -0.008648 -0.001151 0.008665 7.06922 0.86690 0.61301 -0.007301 0.002721 0.002980 11.26151 6.62830 10.29152 0.013583 -0.002065 0.011107 3.75171 2.87253 12.12754 -0.005248 0.001503 -0.002524 ----------------------------------------------------------------------------------- total drift: -0.025546 -0.048585 0.005640 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4341916199 eV energy without entropy= -1428.4813981991 energy(sigma->0) = -1428.44992715 d Force = 0.2907918E-03[ 0.252E-03, 0.329E-03] d Energy = 0.2943133E-03-0.352E-05 d Force = 0.8700700E-01[ 0.870E-01, 0.870E-01] d Ewald = 0.8700681E-01 0.189E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000294 1 .order -0.000291 -0.000329 -0.000252 (g-gl).g = 0.282E-02 g.g = 0.265E-02 gl.gl = 0.190E-02 g(Force) = 0.265E-02 g(Stress)= 0.000E+00 ortho =-0.130E-03 gamma = 1.48335 trial = 0.13398 opt step = 0.53591 (harmonic = 0.57154) maximal distance =0.00199510 next E = -1428.434600 (d E = -0.00070) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5937331E-04 (-0.2859625E-01) number of electron 692.0000053 magnetization augmentation part 29.5169826 magnetization free energy = -0.142843413604E+04 energy without entropy= -0.142848136784E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.4276769E-03 (-0.5651616E-03) number of electron 692.0000053 magnetization augmentation part 29.5176114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9912 0.9912 free energy = -0.142843456372E+04 energy without entropy= -0.142848180430E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.3407837E-04 (-0.1606340E-04) number of electron 692.0000053 magnetization augmentation part 29.5175328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5028 0.9762 2.0295 free energy = -0.142843452964E+04 energy without entropy= -0.142848179380E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 4) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.2895758E-06 (-0.9259542E-05) number of electron 692.0000053 magnetization augmentation part 29.5175328 magnetization free energy = -0.142843452935E+04 energy without entropy= -0.142848170949E+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 -57.1058 2 -55.1920 3 -55.2111 4 -57.1271 5 -55.0499 6 -55.2576 7 -55.2730 8 -55.1575 9 -57.1954 10 -57.2194 11 -55.3121 12 -54.3938 13 -54.2749 14 -55.8264 15 -54.3303 16 -54.4461 17 -55.6364 18 -54.2194 19 -54.3152 20 -55.3612 21 -54.3700 22 -54.2077 23 -57.3821 24 -55.4917 25 -55.4861 26 -57.4237 27 -55.3898 28 -55.4965 29 -55.4622 30 -55.3123 31 -57.3585 32 -57.4068 33 -55.2744 34 -54.0792 35 -54.0324 36 -55.3873 37 -53.8372 38 -54.1003 39 -55.5319 40 -54.0979 41 -54.2658 42 -55.2126 43 -54.2293 44 -54.0853 45 -57.2649 46 -55.2960 47 -55.3746 48 -57.2568 49 -55.2408 50 -55.4448 51 -55.2168 52 -55.1643 53 -56.9057 54 -57.4535 55 -55.3359 56 -54.1668 57 -54.2528 58 -55.6600 59 -54.1387 60 -54.2362 61 -55.9390 62 -54.3458 63 -54.5221 64 -55.3623 65 -54.6308 66 -54.4755 67 -57.1727 68 -55.3498 69 -55.3542 70 -57.2439 71 -55.1963 72 -55.2978 73 -55.3437 74 -55.2737 75 -57.2845 76 -57.1344 77 -55.2732 78 -54.1374 79 -54.1876 80 -55.7134 81 -54.0957 82 -54.1509 83 -56.4104 84 -54.9852 85 -54.9824 86 -56.0022 87 -55.1433 88 -54.5819 89 -57.8273 90 -55.5599 91 -55.5668 92 -57.6766 93 -55.3715 94 -55.3998 95 -55.3843 96 -55.3644 97 -57.3107 98 -57.2486 99 -55.3982 100 -54.5001 101 -54.3839 102 -55.8121 103 -54.2680 104 -54.4759 105 -55.4046 106 -53.7314 107 -53.7955 108 -53.5921 109 -53.9269 110 -53.9935 111 -70.2300 112 -70.5717 113 -70.8674 114 -70.8291 115 -70.6406 116 -70.5305 117 -70.5552 118 -70.6531 119 -71.1428 120 -70.7562 121 -77.2296 122 -75.8014 123 -75.7729 124 -75.8970 125 -75.9600 126 -76.8176 127 -76.0581 128 -76.1486 129 -76.1045 130 -76.1138 131 -77.2733 132 -76.0454 133 -75.8937 134 -75.4911 135 -75.7184 136 -77.1590 137 -75.8048 138 -75.9812 139 -75.9716 140 -75.8453 141 -77.0718 142 -76.6525 143 -76.4010 144 -76.0240 145 -75.9382 146 -37.9155 147 -38.0663 148 -37.5806 149 -37.5882 150 -37.7148 151 -37.7242 152 -37.4438 153 -37.4659 154 -37.7136 155 -37.6123 156 -38.3661 157 -38.1723 158 -37.2403 159 -37.3728 160 -36.9153 161 -37.2377 162 -37.3014 163 -37.3797 164 -37.5365 165 -37.3997 166 -38.2533 167 -38.0840 168 -37.2083 169 -37.6835 170 -37.3738 171 -37.3962 172 -37.5824 173 -37.6849 174 -37.9983 175 -37.8329 176 -38.1387 177 -38.2246 178 -37.2330 179 -37.6416 180 -37.3319 181 -37.1626 182 -37.8282 183 -38.0649 184 -38.1519 185 -37.7025 186 -38.2911 187 -38.3255 188 -37.6606 189 -37.6921 190 -37.5527 191 -37.7771 192 -36.8295 193 -36.9905 194 -37.2923 195 -37.5251 196 -39.8129 197 -36.7695 E-fermi : -0.3368 XC(G=0): -7.3936 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9472 2.00000 2 -22.6463 2.00000 3 -22.6370 2.00000 4 -22.6145 2.00000 5 -22.5886 2.00000 6 -22.5385 2.00000 7 -22.5039 2.00000 8 -22.4872 2.00000 9 -22.4206 2.00000 10 -22.3951 2.00000 11 -22.3583 2.00000 12 -22.3542 2.00000 13 -22.3097 2.00000 14 -22.2550 2.00000 15 -22.1820 2.00000 16 -22.0630 2.00000 17 -22.0464 2.00000 18 -21.9283 2.00000 19 -21.8807 2.00000 20 -21.8492 2.00000 21 -21.8405 2.00000 22 -21.8159 2.00000 23 -21.7578 2.00000 24 -21.6977 2.00000 25 -21.4558 2.00000 26 -20.2347 2.00000 27 -19.9158 2.00000 28 -19.8530 2.00000 29 -19.8302 2.00000 30 -19.7350 2.00000 31 -19.6955 2.00000 32 -19.6895 2.00000 33 -19.6634 2.00000 34 -19.6138 2.00000 35 -19.3352 2.00000 36 -18.1214 2.00000 37 -18.0628 2.00000 38 -17.9352 2.00000 39 -17.8957 2.00000 40 -17.7060 2.00000 41 -17.2382 2.00000 42 -17.0952 2.00000 43 -17.0760 2.00000 44 -16.9300 2.00000 45 -16.8591 2.00000 46 -16.8034 2.00000 47 -16.7261 2.00000 48 -16.6492 2.00000 49 -16.5497 2.00000 50 -16.3488 2.00000 51 -15.9763 2.00000 52 -15.9124 2.00000 53 -15.8200 2.00000 54 -15.7102 2.00000 55 -15.5769 2.00000 56 -15.3222 2.00000 57 -15.2347 2.00000 58 -15.2132 2.00000 59 -15.0343 2.00000 60 -14.9647 2.00000 61 -14.9484 2.00000 62 -14.7375 2.00000 63 -14.7040 2.00000 64 -14.6793 2.00000 65 -14.3797 2.00000 66 -14.2889 2.00000 67 -14.2562 2.00000 68 -14.1806 2.00000 69 -14.1527 2.00000 70 -14.1306 2.00000 71 -14.0424 2.00000 72 -13.9932 2.00000 73 -13.9457 2.00000 74 -13.9304 2.00000 75 -13.8816 2.00000 76 -13.8227 2.00000 77 -13.6649 2.00000 78 -13.5880 2.00000 79 -13.4439 2.00000 80 -13.3331 2.00000 81 -12.9970 2.00000 82 -12.8749 2.00000 83 -12.8433 2.00000 84 -12.7508 2.00000 85 -12.6160 2.00000 86 -12.5253 2.00000 87 -12.5125 2.00000 88 -12.4569 2.00000 89 -12.4014 2.00000 90 -12.2408 2.00000 91 -12.1291 2.00000 92 -11.9597 2.00000 93 -11.9316 2.00000 94 -11.6967 2.00000 95 -11.6685 2.00000 96 -11.5743 2.00000 97 -11.4162 2.00000 98 -11.4032 2.00000 99 -11.2695 2.00000 100 -11.1720 2.00000 101 -11.1301 2.00000 102 -11.0256 2.00000 103 -10.9987 2.00000 104 -10.9543 2.00000 105 -10.9313 2.00000 106 -10.8557 2.00000 107 -10.7932 2.00000 108 -10.6439 2.00000 109 -10.6075 2.00000 110 -10.5227 2.00000 111 -10.5005 2.00000 112 -10.4849 2.00000 113 -10.3740 2.00000 114 -10.3330 2.00000 115 -10.2900 2.00000 116 -10.2271 2.00000 117 -10.2176 2.00000 118 -10.1580 2.00000 119 -10.1350 2.00000 120 -10.0571 2.00000 121 -10.0056 2.00000 122 -9.9614 2.00000 123 -9.8725 2.00000 124 -9.7509 2.00000 125 -9.6668 2.00000 126 -9.5254 2.00000 127 -9.4218 2.00000 128 -9.3725 2.00000 129 -9.2795 2.00000 130 -9.1714 2.00000 131 -9.1330 2.00000 132 -9.0724 2.00000 133 -9.0537 2.00000 134 -8.9982 2.00000 135 -8.9080 2.00000 136 -8.8112 2.00000 137 -8.7719 2.00000 138 -8.7539 2.00000 139 -8.7390 2.00000 140 -8.6589 2.00000 141 -8.6493 2.00000 142 -8.4206 2.00000 143 -8.3550 2.00000 144 -8.2990 2.00000 145 -8.2346 2.00000 146 -8.0955 2.00000 147 -8.0618 2.00000 148 -8.0388 2.00000 149 -7.9681 2.00000 150 -7.8645 2.00000 151 -7.8189 2.00000 152 -7.8027 2.00000 153 -7.7550 2.00000 154 -7.7456 2.00000 155 -7.6712 2.00000 156 -7.6293 2.00000 157 -7.5844 2.00000 158 -7.5290 2.00000 159 -7.4856 2.00000 160 -7.3814 2.00000 161 -7.3428 2.00000 162 -7.2982 2.00000 163 -7.2533 2.00000 164 -7.1680 2.00000 165 -7.1509 2.00000 166 -7.1126 2.00000 167 -7.0971 2.00000 168 -7.0753 2.00000 169 -7.0717 2.00000 170 -7.0585 2.00000 171 -7.0066 2.00000 172 -6.9848 2.00000 173 -6.9733 2.00000 174 -6.9618 2.00000 175 -6.9198 2.00000 176 -6.8885 2.00000 177 -6.8694 2.00000 178 -6.8464 2.00000 179 -6.8099 2.00000 180 -6.7764 2.00000 181 -6.7654 2.00000 182 -6.7513 2.00000 183 -6.7004 2.00000 184 -6.6927 2.00000 185 -6.6405 2.00000 186 -6.6378 2.00000 187 -6.6147 2.00000 188 -6.5898 2.00000 189 -6.5400 2.00000 190 -6.5278 2.00000 191 -6.4732 2.00000 192 -6.4316 2.00000 193 -6.4127 2.00000 194 -6.3891 2.00000 195 -6.3533 2.00000 196 -6.3335 2.00000 197 -6.3293 2.00000 198 -6.3106 2.00000 199 -6.2912 2.00000 200 -6.2462 2.00000 201 -6.2269 2.00000 202 -6.1828 2.00000 203 -6.1474 2.00000 204 -6.1325 2.00000 205 -6.1026 2.00000 206 -6.0781 2.00000 207 -6.0631 2.00000 208 -6.0519 2.00000 209 -6.0064 2.00000 210 -5.9875 2.00000 211 -5.9608 2.00000 212 -5.9493 2.00000 213 -5.9040 2.00000 214 -5.8974 2.00000 215 -5.8713 2.00000 216 -5.8608 2.00000 217 -5.8446 2.00000 218 -5.8188 2.00000 219 -5.8087 2.00000 220 -5.7784 2.00000 221 -5.7528 2.00000 222 -5.7243 2.00000 223 -5.7091 2.00000 224 -5.6648 2.00000 225 -5.6451 2.00000 226 -5.6351 2.00000 227 -5.5920 2.00000 228 -5.5711 2.00000 229 -5.5277 2.00000 230 -5.5043 2.00000 231 -5.4866 2.00000 232 -5.4697 2.00000 233 -5.4653 2.00000 234 -5.4151 2.00000 235 -5.4053 2.00000 236 -5.3498 2.00000 237 -5.3248 2.00000 238 -5.3059 2.00000 239 -5.2782 2.00000 240 -5.2598 2.00000 241 -5.2363 2.00000 242 -5.2074 2.00000 243 -5.1872 2.00000 244 -5.1565 2.00000 245 -5.1339 2.00000 246 -5.1221 2.00000 247 -5.0724 2.00000 248 -5.0539 2.00000 249 -5.0453 2.00000 250 -5.0302 2.00000 251 -5.0085 2.00000 252 -4.9611 2.00000 253 -4.9274 2.00000 254 -4.9180 2.00000 255 -4.8864 2.00000 256 -4.8666 2.00000 257 -4.8017 2.00000 258 -4.7883 2.00000 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3823.55650 29.65030 -3060.16104 -204.29870 2233.30445 1095.48649 Hartree 5975.29324 9606.52003 6465.35137 -327.15372 1135.54966 195.76149 E(xc) -2772.86491 -2774.82509 -2772.71421 1.00089 5.75439 4.83553 Local -10789.08989-18367.37355-12103.75558 558.66362 -3298.15041 -1212.40582 n-local -1260.37360 -1259.13606 -1258.23560 -8.12782 -0.12513 -5.03247 augment 137.01154 139.32495 140.76104 -0.38451 2.30270 0.23475 Kinetic 11610.34146 11707.25529 11667.77510 -18.39942 -79.33854 -74.93651 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4211207 -13.7665865 -16.1613775 1.3003242 -0.7028793 3.9434611 in kB -12.1347062 -9.0685841 -10.6461258 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2833307E-03 (-0.6814150E-02) number of electron 692.0000053 magnetization augmentation part 29.5174238 magnetization free energy = -0.142843481297E+04 energy without entropy= -0.142848207164E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1119445E-03 (-0.1480804E-03) number of electron 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8.15996 3.91373 11.35300 -0.000091 -0.004545 0.001593 8.84071 6.11315 12.51132 -0.003232 -0.001789 0.011812 7.19822 7.45547 11.55701 0.004477 0.003036 0.000444 9.26201 8.56874 12.49033 0.004902 0.002641 -0.010451 10.27230 8.51124 0.05269 0.000408 0.005883 0.007086 11.26673 9.47962 0.06872 -0.002028 -0.001788 0.003190 11.23241 10.52828 12.55717 0.001676 -0.002092 -0.011378 10.19132 10.63088 11.63576 -0.005948 0.002083 -0.010679 9.20720 9.64915 11.59532 -0.001832 0.001861 -0.004745 12.59102 11.97189 0.38928 0.009451 0.004135 -0.008038 0.46017 12.10067 0.76203 0.006144 0.005043 0.017970 0.78091 12.49773 2.06569 0.002468 -0.001627 0.010631 13.22192 12.79846 2.95809 0.000144 0.001723 -0.003080 11.88711 12.77765 2.52981 0.006779 -0.000833 0.011770 11.56626 12.35024 1.25845 0.006803 0.001541 0.002358 12.57023 12.31211 5.25025 0.011046 -0.001907 -0.008816 12.61992 13.02848 6.52940 -0.004275 -0.001073 -0.009123 0.20270 0.47865 6.46519 -0.001283 0.003905 -0.004847 0.68751 0.53150 5.04223 -0.001040 -0.014880 -0.014733 0.61952 1.17106 7.59848 -0.005395 -0.003815 -0.002309 13.31819 0.96777 8.74507 -0.001929 -0.003309 -0.001027 12.15393 0.20449 8.71851 -0.006202 -0.000201 0.004879 11.79184 12.88931 7.63125 0.007481 0.008246 -0.001722 11.45588 0.31224 10.01116 0.000706 0.002124 -0.007253 0.04708 1.49412 10.15836 -0.006866 0.002206 0.007641 11.92461 1.47424 12.16964 -0.011828 -0.004213 0.006951 10.57482 1.48667 12.56749 -0.000397 -0.002102 -0.004040 10.21145 1.93115 0.43322 0.004716 0.000712 -0.006373 11.18518 2.39722 1.31735 0.009146 -0.002550 0.000816 12.52994 2.36404 0.94449 0.009023 -0.004713 -0.016733 12.90157 1.89207 13.09302 0.004924 -0.003046 -0.012991 9.78818 3.38896 3.06541 0.000698 -0.000880 -0.000880 8.84567 4.02658 2.25240 -0.011036 0.009514 -0.009093 7.77238 4.70549 2.83356 -0.005477 0.001826 -0.011488 7.63396 4.75052 4.21829 -0.002517 0.006626 0.003424 8.57267 4.09641 5.02839 -0.004551 0.002945 0.001852 9.64001 3.41403 4.45961 -0.000133 -0.000363 0.013827 5.39857 5.37983 5.37176 -0.000900 0.003603 0.002584 5.12520 6.52073 6.31784 -0.011773 0.006698 0.004498 6.23553 7.37395 6.30898 -0.003670 0.003260 -0.003708 7.17848 6.88493 5.28137 -0.003391 -0.000596 0.003013 6.38435 8.45184 7.17781 0.000243 -0.002808 -0.003097 5.31584 8.65735 8.03803 -0.003830 -0.001752 -0.003479 4.16108 7.87354 7.99736 -0.006828 0.001112 -0.002351 4.03310 6.77242 7.14789 -0.009353 0.000723 0.005116 3.15943 8.49776 8.90675 -0.004814 0.004303 0.004954 5.11824 9.75700 9.01087 -0.012655 0.007782 0.009766 3.05658 10.79021 9.97552 -0.001024 -0.008656 -0.004516 1.69401 10.94599 9.69820 0.002949 -0.004625 -0.001411 1.02536 12.11544 10.04890 0.000019 -0.007889 -0.007861 1.72952 13.19359 10.59176 0.002051 0.002379 0.000880 3.05897 12.99785 10.97904 0.007063 -0.008073 0.000818 3.71553 11.80006 10.69856 -0.000082 -0.017247 -0.005560 1.49526 3.64431 10.00695 -0.029331 0.009337 -0.007823 0.09544 3.06787 10.16454 -0.007991 -0.001678 0.001240 12.56776 3.59121 9.17818 -0.000670 0.003043 -0.009732 12.96287 4.30004 8.09501 0.016158 -0.004426 0.002488 0.90069 4.52551 7.81555 0.002578 -0.003631 0.010738 1.85942 4.18354 8.70618 0.008707 -0.013018 0.000713 11.07221 5.85767 7.88484 -0.006514 -0.010393 0.002958 10.87058 6.99118 6.97873 -0.000351 -0.005831 -0.000218 11.51561 6.71135 5.76490 -0.008818 0.001815 0.011647 12.30073 5.46463 5.94518 -0.000302 -0.000799 0.004848 11.39073 7.54258 4.65481 -0.000931 -0.005136 -0.000891 10.63325 8.68762 4.87701 -0.005742 -0.000651 0.001484 10.11214 9.01535 6.13111 -0.007874 -0.007976 -0.007985 10.18893 8.17323 7.22773 0.001670 0.003427 -0.000294 9.33425 10.26333 6.01235 0.003402 0.015022 -0.017740 10.10006 9.67419 3.90256 0.000384 0.013950 0.002288 8.61576 11.69949 4.13144 -0.007157 0.001264 0.006857 7.81656 11.58804 2.98968 -0.002846 0.000710 -0.008491 7.02255 12.66033 2.58236 -0.005249 0.007883 -0.003853 7.03148 0.37644 3.32967 0.000190 0.001347 0.007808 7.87570 0.50141 4.43837 0.008223 0.005971 0.006361 8.66880 12.90990 4.83383 0.003111 -0.001489 0.000707 5.58209 1.73324 1.93692 -0.005590 0.017021 -0.008931 4.39448 2.46178 2.04366 -0.003559 0.000835 0.003382 3.75100 2.87206 0.87928 -0.003516 -0.000376 -0.001448 4.27177 2.54881 13.02656 0.012205 -0.002516 -0.002461 5.45563 1.81723 12.94354 0.004340 -0.006267 0.005520 6.13098 1.41730 0.69199 0.008388 -0.012090 0.024484 12.04713 6.88018 10.90008 0.003287 -0.003750 -0.001169 3.41021 8.48238 1.82260 0.003534 0.001608 0.000915 6.19174 2.15447 8.78757 0.000002 -0.002756 -0.002836 8.39970 7.44909 12.30944 0.007333 0.011883 0.005620 13.40288 13.01024 4.35629 0.007286 0.004388 -0.007209 12.28108 1.05528 10.85517 0.003468 0.003745 0.009968 6.70800 5.63313 4.86363 0.006873 -0.001593 -0.013484 3.76087 9.66416 9.44597 -0.008555 0.008207 0.004244 12.04198 5.02549 7.28828 0.000248 -0.002883 0.011741 9.30998 10.58095 4.65037 -0.002309 0.008379 -0.012008 3.78051 11.09945 6.69812 0.002277 -0.003497 -0.013457 12.16532 4.86470 12.05875 0.003204 -0.005375 0.012133 12.52536 8.97499 10.00817 0.001616 -0.006592 0.005449 3.10562 6.23634 2.43636 -0.002344 0.002831 0.001588 3.33052 10.48278 0.59202 0.002862 -0.005598 -0.002295 12.26296 11.47063 12.54018 0.007329 0.004363 -0.008449 7.76240 1.05093 10.14326 0.000363 0.000613 0.003807 4.79832 3.82763 7.93265 0.002877 0.005905 -0.003184 9.76425 5.75395 13.22385 0.001155 0.008207 0.012014 6.48654 8.42509 11.34122 -0.004720 0.004897 0.003431 10.93926 2.77690 2.62718 0.007636 -0.006960 0.015646 11.96452 11.27658 5.00844 -0.004958 0.006870 0.002046 1.51619 1.26846 4.53975 -0.000698 -0.002880 0.008179 10.34464 13.32272 10.25925 0.004413 0.004280 -0.003621 2.25825 3.72301 10.97596 0.019711 0.001719 0.004356 1.23072 1.01130 10.79801 -0.000435 0.007963 -0.005541 4.69986 4.43006 5.08519 -0.007530 -0.000925 -0.003172 8.17656 7.44024 4.84281 -0.009914 -0.002886 0.001305 2.01997 8.09782 9.11660 0.002384 0.002913 0.000885 5.92931 10.59954 9.34776 0.002591 -0.000373 0.000303 6.20447 1.44900 3.13943 0.010443 -0.002179 -0.002703 10.51377 5.64167 8.95915 0.001252 0.010260 0.010105 13.05169 4.90623 5.16507 0.004460 -0.007002 -0.007796 8.77838 10.87954 6.91870 0.009274 -0.018279 -0.004805 10.24228 9.69966 2.69487 -0.002457 -0.001206 0.016233 1.34379 9.90675 11.85188 -0.001527 -0.005942 -0.007797 1.04280 5.26072 0.47054 0.003804 -0.005331 0.007968 5.24081 10.35449 2.39992 -0.004077 -0.005488 -0.006859 5.38642 11.62460 4.52825 0.004994 -0.005857 -0.002297 2.20719 9.22026 6.16738 0.002756 0.001456 0.001195 2.07265 7.93890 4.04087 -0.007951 -0.001340 -0.002595 6.49421 11.56248 6.67700 -0.001733 0.006296 0.003792 7.52011 0.08826 7.67277 0.004194 0.000250 0.008463 3.61346 1.73689 8.45576 -0.003080 0.001932 0.006120 2.58095 13.15556 7.46776 0.004648 -0.002705 -0.000901 5.37395 6.19762 9.63510 0.003807 -0.000672 -0.000553 8.93902 3.30629 11.81423 -0.006219 0.006716 0.002580 10.29469 7.70696 0.77969 0.002501 0.000664 -0.000040 12.04730 9.43727 0.82706 -0.005620 0.003867 -0.004456 10.14491 11.47763 10.95372 0.007154 -0.008978 -0.005092 8.39930 9.73590 10.86982 0.005187 0.000314 -0.006900 1.25565 11.83810 0.06555 0.011687 -0.000892 -0.006813 1.82361 12.52801 2.38318 0.000431 0.000103 0.006747 11.09040 13.07093 3.21304 0.005804 0.000962 0.004358 10.52648 12.28059 0.94284 0.000780 0.003354 -0.004379 1.48333 1.83286 7.56933 0.009868 0.004001 -0.003889 10.92921 12.22130 7.66198 0.001425 0.001618 -0.000035 9.80699 1.11420 11.89201 0.005252 -0.002725 -0.009515 9.16433 1.89293 0.73103 -0.003744 -0.008931 -0.001401 13.28779 2.68519 1.66086 0.001380 -0.007792 0.001743 0.48895 1.85034 12.83894 -0.004946 0.001693 -0.007397 8.98592 4.06144 1.17518 -0.002350 0.002136 0.016236 7.05724 5.23609 2.20318 0.001214 0.002448 0.000790 8.47300 4.14894 6.11492 -0.000031 0.001015 0.002215 10.38793 2.91439 5.07748 -0.005900 0.001989 -0.001446 7.25860 9.10229 7.18707 -0.001125 0.001247 0.000078 3.13735 6.15545 7.12907 0.000700 0.004695 0.000210 1.11949 10.14576 9.23812 0.004334 0.004588 0.006347 13.42745 12.13981 9.88548 -0.003379 0.000557 0.001361 3.58844 0.33100 11.49077 -0.000604 0.001694 0.008193 4.75528 11.68061 10.99064 -0.005495 -0.002940 0.003596 13.23738 3.36659 11.17627 0.008913 -0.004605 -0.027082 11.51221 3.42141 9.38486 -0.005275 0.004037 -0.000544 1.17188 5.00472 6.87539 0.002611 0.002761 -0.029910 2.91209 4.39902 8.52604 -0.011806 0.000910 -0.010682 11.82170 7.29751 3.68364 0.001293 -0.001042 -0.001987 9.73945 8.41475 8.19145 -0.000212 -0.007537 -0.004337 7.79240 10.65097 2.43406 -0.001715 -0.006500 0.008621 6.36374 12.54866 1.72183 0.014035 -0.005208 0.016613 7.86778 1.43817 4.99257 -0.005809 -0.010824 -0.014207 9.30581 13.00103 5.71117 -0.003195 0.009992 0.010090 4.00789 2.71132 3.03246 0.004916 0.004926 0.012547 2.83387 3.45722 0.95684 -0.013259 0.006891 0.007909 5.87192 1.53761 11.97584 -0.005025 -0.002664 -0.005212 7.06756 0.86755 0.61308 0.009580 -0.005312 -0.002127 11.26104 6.62727 10.29212 0.017856 0.000206 0.013672 3.75157 2.87205 12.12801 -0.017207 0.006292 -0.012165 ----------------------------------------------------------------------------------- total drift: -0.029779 -0.043847 0.008508 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4349172184 eV energy without entropy= -1428.4821816258 energy(sigma->0) = -1428.45067202 d Force = 0.3649206E-03[ 0.279E-03, 0.451E-03] d Energy = 0.3878699E-03-0.229E-04 d Force = 0.2661162E+00[ 0.266E+00, 0.266E+00] d Ewald = 0.2661154E+00 0.797E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000388 1 .order -0.000365 -0.000451 -0.000279 (g-gl).g = 0.230E-02 g.g = 0.252E-02 gl.gl = 0.265E-02 g(Force) = 0.252E-02 g(Stress)= 0.000E+00 ortho =-0.485E-03 gamma = 0.86687 trial = 0.21436 opt step = 0.56373 (harmonic = 0.56373) maximal distance =0.00205655 next E = -1428.435122 (d E = -0.00059) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1048461E-03 (-0.1786271E-01) number of electron 692.0000053 magnetization augmentation part 29.5175930 magnetization free energy = -0.142843482007E+04 energy without entropy= -0.142848204462E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2744572E-03 (-0.3708415E-03) number of electron 692.0000053 magnetization augmentation part 29.5178365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0236 1.0236 free energy = -0.142843509452E+04 energy without entropy= -0.142848233625E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.2024772E-04 (-0.1178687E-04) number of electron 692.0000053 magnetization augmentation part 29.5178230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4866 0.9885 1.9847 free energy = -0.142843507428E+04 energy without entropy= -0.142848234468E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 4) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.2527886E-06 (-0.5130778E-05) number of electron 692.0000053 magnetization augmentation part 29.5178230 magnetization free energy = -0.142843507402E+04 energy without entropy= -0.142848226329E+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 -57.1077 2 -55.1929 3 -55.2117 4 -57.1279 5 -55.0508 6 -55.2581 7 -55.2737 8 -55.1591 9 -57.1959 10 -57.2189 11 -55.3134 12 -54.3948 13 -54.2755 14 -55.8272 15 -54.3326 16 -54.4469 17 -55.6360 18 -54.2183 19 -54.3135 20 -55.3603 21 -54.3688 22 -54.2058 23 -57.3824 24 -55.4922 25 -55.4870 26 -57.4240 27 -55.3896 28 -55.4970 29 -55.4632 30 -55.3120 31 -57.3588 32 -57.4070 33 -55.2743 34 -54.0785 35 -54.0321 36 -55.3874 37 -53.8379 38 -54.1001 39 -55.5322 40 -54.0990 41 -54.2661 42 -55.2133 43 -54.2288 44 -54.0855 45 -57.2656 46 -55.2953 47 -55.3738 48 -57.2582 49 -55.2405 50 -55.4446 51 -55.2169 52 -55.1644 53 -56.9055 54 -57.4541 55 -55.3359 56 -54.1660 57 -54.2532 58 -55.6612 59 -54.1402 60 -54.2354 61 -55.9388 62 -54.3432 63 -54.5190 64 -55.3600 65 -54.6284 66 -54.4731 67 -57.1731 68 -55.3508 69 -55.3548 70 -57.2427 71 -55.1964 72 -55.2986 73 -55.3440 74 -55.2738 75 -57.2864 76 -57.1345 77 -55.2726 78 -54.1366 79 -54.1873 80 -55.7136 81 -54.0960 82 -54.1504 83 -56.4116 84 -54.9863 85 -54.9814 86 -56.0008 87 -55.1420 88 -54.5810 89 -57.8264 90 -55.5600 91 -55.5672 92 -57.6771 93 -55.3718 94 -55.4001 95 -55.3842 96 -55.3640 97 -57.3101 98 -57.2484 99 -55.3952 100 -54.4967 101 -54.3811 102 -55.8111 103 -54.2647 104 -54.4735 105 -55.4055 106 -53.7335 107 -53.7967 108 -53.5946 109 -53.9276 110 -53.9938 111 -70.2327 112 -70.5718 113 -70.8692 114 -70.8276 115 -70.6446 116 -70.5301 117 -70.5524 118 -70.6551 119 -71.1416 120 -70.7516 121 -77.2294 122 -75.8013 123 -75.7733 124 -75.8986 125 -75.9576 126 -76.8182 127 -76.0548 128 -76.1480 129 -76.1038 130 -76.1142 131 -77.2745 132 -76.0438 133 -75.8945 134 -75.4899 135 -75.7217 136 -77.1594 137 -75.8037 138 -75.9826 139 -75.9755 140 -75.8437 141 -77.0736 142 -76.6493 143 -76.4020 144 -76.0271 145 -75.9436 146 -37.9158 147 -38.0651 148 -37.5809 149 -37.5919 150 -37.7146 151 -37.7309 152 -37.4428 153 -37.4651 154 -37.7107 155 -37.6135 156 -38.3712 157 -38.1753 158 -37.2451 159 -37.3758 160 -36.9167 161 -37.2407 162 -37.2965 163 -37.3785 164 -37.5367 165 -37.3994 166 -38.2496 167 -38.0860 168 -37.2077 169 -37.6816 170 -37.3695 171 -37.3974 172 -37.5842 173 -37.6878 174 -37.9973 175 -37.8368 176 -38.1425 177 -38.2279 178 -37.2364 179 -37.6411 180 -37.3316 181 -37.1621 182 -37.8132 183 -38.0632 184 -38.1469 185 -37.7038 186 -38.2905 187 -38.3252 188 -37.6599 189 -37.6947 190 -37.5531 191 -37.7712 192 -36.8279 193 -36.9994 194 -37.2977 195 -37.5298 196 -39.8200 197 -36.7691 E-fermi : -0.3374 XC(G=0): -7.3936 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0.010641 -0.009623 0.008663 3.40994 8.48208 1.82251 0.008811 0.009429 0.009840 6.19180 2.15462 8.78772 0.008601 0.009035 0.005791 8.39989 7.44957 12.30972 -0.005828 0.000459 -0.001518 13.40342 13.01027 4.35588 0.006385 -0.000076 -0.015550 12.28127 1.05529 10.85517 0.001193 0.006053 0.007227 6.70758 5.63332 4.86329 -0.018585 0.011470 0.001967 3.76057 9.66433 9.44611 -0.004976 -0.005245 -0.001343 12.04157 5.02526 7.28832 0.009869 -0.006276 0.005328 9.31006 10.58098 4.65043 0.001696 0.000277 -0.000842 3.78029 11.10006 6.69815 -0.000908 -0.017413 -0.023936 12.16526 4.86432 12.05974 0.007425 0.013405 0.002207 12.52573 8.97452 10.00835 -0.003459 -0.003970 0.000077 3.10573 6.23594 2.43630 -0.001920 -0.001702 0.007297 3.33095 10.48239 0.59129 -0.004055 -0.026658 0.002762 12.26334 11.47065 12.53906 0.006950 0.004491 -0.006500 7.76233 1.05103 10.14381 -0.012774 0.025108 -0.004545 4.79881 3.82800 7.93239 0.007218 0.003286 0.002778 9.76396 5.75430 13.22491 -0.003493 0.008752 0.004205 6.48635 8.42528 11.34136 -0.000041 -0.002408 0.003572 10.93907 2.77683 2.62802 0.016036 -0.012802 0.003264 11.96487 11.27655 5.00807 0.001045 0.016041 0.000090 1.51688 1.26839 4.53972 -0.002655 -0.003743 0.004857 10.34452 13.32325 10.25887 0.011499 0.004486 -0.002706 2.25807 3.72308 10.97550 0.032356 0.003146 0.025164 1.23072 1.01158 10.79768 0.004849 0.004207 -0.002155 4.69869 4.43030 5.08524 0.008688 0.017831 0.002078 8.17576 7.44058 4.84311 0.006972 0.005574 -0.004670 2.01981 8.09772 9.11693 -0.011058 -0.000094 0.003232 5.92920 10.59938 9.34789 -0.007799 -0.009551 -0.003815 6.20528 1.44943 3.13937 -0.005656 0.012147 -0.013081 10.51362 5.64148 8.95944 0.007940 0.015353 -0.004725 13.05168 4.90577 5.16533 0.002513 -0.005138 -0.010448 8.77855 10.87933 6.91890 0.002055 -0.010962 0.005773 10.24241 9.69999 2.69501 0.002334 -0.002644 -0.020928 1.34400 9.90612 11.85143 -0.001136 -0.004691 -0.006695 1.04294 5.26026 0.47091 0.002878 -0.001174 0.005480 5.24106 10.35408 2.40002 -0.004457 -0.004846 -0.005153 5.38663 11.62364 4.52812 0.009771 0.002531 0.000174 2.20684 9.22011 6.16728 0.006429 0.004773 -0.001389 2.07284 7.93948 4.04054 -0.017183 -0.010754 -0.002062 6.49440 11.56240 6.67743 -0.002629 0.007987 0.004457 7.51993 0.08801 7.67304 0.009121 0.001435 0.009889 3.61373 1.73719 8.45597 -0.001411 0.000056 0.005321 2.58121 13.15586 7.46816 -0.000982 -0.002786 -0.000720 5.37437 6.19769 9.63490 -0.001849 0.006539 -0.002887 8.93873 3.30664 11.81487 -0.001501 0.001874 0.005152 10.29495 7.70806 0.77946 0.001166 -0.009255 0.007241 12.04765 9.43800 0.82597 -0.002557 0.002460 0.000572 10.14543 11.47689 10.95207 0.006200 -0.006934 -0.005976 8.39963 9.73566 10.86927 0.000111 -0.000469 -0.010634 1.25693 11.83829 0.06478 0.000508 0.001038 0.000393 1.82406 12.52751 2.38220 -0.000120 0.000680 0.006646 11.09134 13.07082 3.21205 0.001833 0.002057 0.005731 10.52734 12.28130 0.94188 0.001750 0.001940 -0.004051 1.48380 1.83257 7.56887 0.005365 0.001621 -0.001934 10.92955 12.22124 7.66139 -0.003527 -0.000980 0.002141 9.80714 1.11417 11.89258 0.003264 -0.003177 -0.010328 9.16473 1.89234 0.73140 -0.001720 -0.008224 -0.002071 13.28877 2.68454 1.66103 -0.009505 -0.010511 -0.004381 0.48848 1.85013 12.83907 0.001699 0.002121 -0.006614 8.98658 4.06134 1.17581 -0.003928 0.003378 0.007668 7.05775 5.23537 2.20324 -0.008840 0.011052 -0.008551 8.47180 4.14940 6.11518 0.000521 0.001428 0.005085 10.38676 2.91521 5.07850 0.004947 -0.005249 0.005943 7.25806 9.10214 7.18719 0.004481 0.004952 -0.000260 3.13684 6.15567 7.12913 -0.004612 0.000252 -0.000578 1.11944 10.14585 9.23827 -0.000777 -0.001616 0.002400 13.42742 12.13986 9.88556 -0.004437 -0.000051 0.000500 3.58831 0.33067 11.49148 -0.001060 0.000717 0.007249 4.75490 11.68014 10.99127 -0.004498 -0.003242 0.003682 13.23714 3.36686 11.17647 0.019786 -0.013949 -0.061105 11.51237 3.42171 9.38486 -0.000250 0.005205 -0.001307 1.17169 5.00410 6.87442 -0.000452 -0.001274 -0.022908 2.91198 4.39890 8.52532 -0.007800 0.001427 -0.012182 11.82157 7.29767 3.68346 0.000905 -0.002200 0.001631 9.73966 8.41396 8.19166 -0.001127 -0.005152 -0.006739 7.79217 10.65162 2.43516 -0.002401 -0.013688 0.003788 6.36365 12.54906 1.72213 0.009982 -0.008720 0.010959 7.86782 1.43849 4.99231 -0.004996 -0.005933 -0.009312 9.30568 13.00163 5.71166 -0.006059 0.009300 0.005261 4.00820 2.71186 3.03282 0.007873 0.003023 0.006950 2.83439 3.45699 0.95716 -0.028750 0.016863 0.009416 5.87145 1.53713 11.97600 -0.000817 -0.004884 -0.014412 7.06673 0.86788 0.61309 0.021842 -0.011866 -0.002720 11.26109 6.62676 10.29265 0.006177 -0.002584 0.003909 3.75128 2.87189 12.12808 -0.016609 0.004924 -0.009340 ----------------------------------------------------------------------------------- total drift: -0.024923 -0.036852 0.004250 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4350740238 eV energy without entropy= -1428.4822632862 energy(sigma->0) = -1428.45080378 d Force = 0.1249529E-03[-0.205E-03, 0.455E-03] d Energy = 0.1568054E-03-0.319E-04 d Force = 0.4331040E+00[ 0.433E+00, 0.433E+00] d Ewald = 0.4331046E+00-0.640E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8881987E-05 (-0.1724330E-02) number of electron 692.0000053 magnetization augmentation part 29.5176287 magnetization free energy = -0.142843506539E+04 energy without entropy= -0.142848229990E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2681880E-04 (-0.3606535E-04) number of electron 692.0000053 magnetization augmentation part 29.5176288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9705 0.9705 free energy = -0.142843509221E+04 energy without entropy= -0.142848231680E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 3) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) : 0.2931141E-05 (-0.9053421E-06) number of electron 692.0000053 magnetization augmentation part 29.5176288 magnetization free energy = -0.142843508928E+04 energy without entropy= -0.142848230654E+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 -57.1072 2 -55.1928 3 -55.2115 4 -57.1277 5 -55.0505 6 -55.2581 7 -55.2737 8 -55.1590 9 -57.1960 10 -57.2191 11 -55.3136 12 -54.3950 13 -54.2757 14 -55.8275 15 -54.3326 16 -54.4472 17 -55.6362 18 -54.2186 19 -54.3139 20 -55.3606 21 -54.3691 22 -54.2063 23 -57.3821 24 -55.4921 25 -55.4868 26 -57.4238 27 -55.3897 28 -55.4969 29 -55.4629 30 -55.3121 31 -57.3586 32 -57.4067 33 -55.2741 34 -54.0784 35 -54.0318 36 -55.3871 37 -53.8376 38 -54.1001 39 -55.5320 40 -54.0987 41 -54.2660 42 -55.2128 43 -54.2286 44 -54.0851 45 -57.2653 46 -55.2952 47 -55.3739 48 -57.2579 49 -55.2405 50 -55.4445 51 -55.2168 52 -55.1642 53 -56.9054 54 -57.4540 55 -55.3356 56 -54.1659 57 -54.2529 58 -55.6608 59 -54.1398 60 -54.2355 61 -55.9386 62 -54.3434 63 -54.5193 64 -55.3602 65 -54.6287 66 -54.4733 67 -57.1728 68 -55.3508 69 -55.3547 70 -57.2430 71 -55.1963 72 -55.2983 73 -55.3440 74 -55.2740 75 -57.2859 76 -57.1343 77 -55.2728 78 -54.1368 79 -54.1874 80 -55.7136 81 -54.0959 82 -54.1504 83 -56.4115 84 -54.9859 85 -54.9816 86 -56.0014 87 -55.1423 88 -54.5814 89 -57.8266 90 -55.5600 91 -55.5671 92 -57.6770 93 -55.3717 94 -55.4000 95 -55.3842 96 -55.3641 97 -57.3102 98 -57.2485 99 -55.3959 100 -54.4972 101 -54.3817 102 -55.8117 103 -54.2655 104 -54.4739 105 -55.4060 106 -53.7337 107 -53.7968 108 -53.5947 109 -53.9279 110 -53.9941 111 -70.2322 112 -70.5716 113 -70.8688 114 -70.8274 115 -70.6438 116 -70.5297 117 -70.5526 118 -70.6550 119 -71.1418 120 -70.7522 121 -77.2295 122 -75.8023 123 -75.7724 124 -75.8992 125 -75.9575 126 -76.8197 127 -76.0550 128 -76.1477 129 -76.1040 130 -76.1144 131 -77.2749 132 -76.0436 133 -75.8952 134 -75.4896 135 -75.7207 136 -77.1595 137 -75.8046 138 -75.9812 139 -75.9756 140 -75.8434 141 -77.0751 142 -76.6503 143 -76.4018 144 -76.0266 145 -75.9424 146 -37.9161 147 -38.0651 148 -37.5812 149 -37.5917 150 -37.7150 151 -37.7301 152 -37.4430 153 -37.4650 154 -37.7110 155 -37.6133 156 -38.3702 157 -38.1746 158 -37.2446 159 -37.3754 160 -36.9158 161 -37.2397 162 -37.2966 163 -37.3786 164 -37.5375 165 -37.3998 166 -38.2503 167 -38.0857 168 -37.2080 169 -37.6821 170 -37.3702 171 -37.3973 172 -37.5837 173 -37.6869 174 -37.9966 175 -37.8356 176 -38.1421 177 -38.2268 178 -37.2356 179 -37.6410 180 -37.3318 181 -37.1622 182 -37.8165 183 -38.0637 184 -38.1474 185 -37.7034 186 -38.2907 187 -38.3254 188 -37.6604 189 -37.6941 190 -37.5524 191 -37.7716 192 -36.8283 193 -36.9979 194 -37.2969 195 -37.5294 196 -39.8186 197 -36.7695 E-fermi : -0.3374 XC(G=0): -7.3936 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9440 2.00000 2 -22.6470 2.00000 3 -22.6358 2.00000 4 -22.6152 2.00000 5 -22.5857 2.00000 6 -22.5360 2.00000 7 -22.5075 2.00000 8 -22.4896 2.00000 9 -22.4194 2.00000 10 -22.3956 2.00000 11 -22.3582 2.00000 12 -22.3525 2.00000 13 -22.3115 2.00000 14 -22.2543 2.00000 15 -22.1815 2.00000 16 -22.0578 2.00000 17 -22.0448 2.00000 18 -21.9358 2.00000 19 -21.8804 2.00000 20 -21.8479 2.00000 21 -21.8409 2.00000 22 -21.8136 2.00000 23 -21.7558 2.00000 24 -21.6969 2.00000 25 -21.4629 2.00000 26 -20.2330 2.00000 27 -19.9150 2.00000 28 -19.8504 2.00000 29 -19.8296 2.00000 30 -19.7348 2.00000 31 -19.6966 2.00000 32 -19.6884 2.00000 33 -19.6619 2.00000 34 -19.6156 2.00000 35 -19.3382 2.00000 36 -18.1218 2.00000 37 -18.0646 2.00000 38 -17.9332 2.00000 39 -17.8976 2.00000 40 -17.7067 2.00000 41 -17.2387 2.00000 42 -17.0939 2.00000 43 -17.0758 2.00000 44 -16.9290 2.00000 45 -16.8601 2.00000 46 -16.8046 2.00000 47 -16.7256 2.00000 48 -16.6494 2.00000 49 -16.5504 2.00000 50 -16.3518 2.00000 51 -15.9762 2.00000 52 -15.9125 2.00000 53 -15.8204 2.00000 54 -15.7105 2.00000 55 -15.5783 2.00000 56 -15.3217 2.00000 57 -15.2352 2.00000 58 -15.2152 2.00000 59 -15.0362 2.00000 60 -14.9640 2.00000 61 -14.9474 2.00000 62 -14.7368 2.00000 63 -14.7032 2.00000 64 -14.6795 2.00000 65 -14.3808 2.00000 66 -14.2874 2.00000 67 -14.2556 2.00000 68 -14.1810 2.00000 69 -14.1528 2.00000 70 -14.1308 2.00000 71 -14.0421 2.00000 72 -13.9932 2.00000 73 -13.9452 2.00000 74 -13.9299 2.00000 75 -13.8821 2.00000 76 -13.8233 2.00000 77 -13.6656 2.00000 78 -13.5900 2.00000 79 -13.4449 2.00000 80 -13.3342 2.00000 81 -12.9976 2.00000 82 -12.8756 2.00000 83 -12.8436 2.00000 84 -12.7494 2.00000 85 -12.6166 2.00000 86 -12.5258 2.00000 87 -12.5134 2.00000 88 -12.4569 2.00000 89 -12.4024 2.00000 90 -12.2418 2.00000 91 -12.1286 2.00000 92 -11.9589 2.00000 93 -11.9298 2.00000 94 -11.6982 2.00000 95 -11.6671 2.00000 96 -11.5751 2.00000 97 -11.4157 2.00000 98 -11.4040 2.00000 99 -11.2692 2.00000 100 -11.1714 2.00000 101 -11.1301 2.00000 102 -11.0256 2.00000 103 -10.9982 2.00000 104 -10.9534 2.00000 105 -10.9327 2.00000 106 -10.8556 2.00000 107 -10.7928 2.00000 108 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-7.5844 2.00000 158 -7.5286 2.00000 159 -7.4855 2.00000 160 -7.3818 2.00000 161 -7.3432 2.00000 162 -7.2983 2.00000 163 -7.2531 2.00000 164 -7.1680 2.00000 165 -7.1511 2.00000 166 -7.1127 2.00000 167 -7.0977 2.00000 168 -7.0752 2.00000 169 -7.0718 2.00000 170 -7.0590 2.00000 171 -7.0065 2.00000 172 -6.9857 2.00000 173 -6.9739 2.00000 174 -6.9618 2.00000 175 -6.9202 2.00000 176 -6.8884 2.00000 177 -6.8691 2.00000 178 -6.8462 2.00000 179 -6.8102 2.00000 180 -6.7766 2.00000 181 -6.7655 2.00000 182 -6.7515 2.00000 183 -6.7005 2.00000 184 -6.6927 2.00000 185 -6.6408 2.00000 186 -6.6385 2.00000 187 -6.6150 2.00000 188 -6.5899 2.00000 189 -6.5399 2.00000 190 -6.5274 2.00000 191 -6.4732 2.00000 192 -6.4321 2.00000 193 -6.4126 2.00000 194 -6.3892 2.00000 195 -6.3529 2.00000 196 -6.3336 2.00000 197 -6.3287 2.00000 198 -6.3106 2.00000 199 -6.2918 2.00000 200 -6.2460 2.00000 201 -6.2269 2.00000 202 -6.1823 2.00000 203 -6.1475 2.00000 204 -6.1328 2.00000 205 -6.1021 2.00000 206 -6.0782 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 904.81754 904.81754 904.81754 Ewald -3823.26544 28.85879 -3060.22527 -204.35180 2231.73107 1096.28610 Hartree 5975.05931 9606.19015 6465.24655 -327.30999 1134.79044 196.37084 E(xc) -2772.87604 -2774.84028 -2772.72413 1.00182 5.75141 4.83517 Local -10788.94827-18366.31382-12103.66835 558.86476 -3295.96716 -1213.76254 n-local -1260.43551 -1259.15617 -1258.26005 -8.12624 -0.11500 -5.03940 augment 137.00948 139.32301 140.76454 -0.38464 2.30781 0.23271 Kinetic 11610.49084 11707.40752 11667.75685 -18.41613 -79.26139 -74.90996 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.1480955 -13.7132565 -16.2923283 1.2777853 -0.7628266 4.0129088 in kB -11.9548539 -9.0334535 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3051899E-03 (-0.5698574E-02) number of electron 692.0000053 magnetization augmentation part 29.5178404 magnetization free energy = -0.142843539740E+04 energy without entropy= -0.142848267867E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1020047E-03 (-0.1306870E-03) number of electron 692.0000053 magnetization augmentation part 29.5178247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9141 0.9141 free energy = -0.142843549941E+04 energy without entropy= -0.142848272812E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 3) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.8461153E-05 (-0.3690550E-05) number of electron 692.0000053 magnetization augmentation part 29.5178247 magnetization free energy = -0.142843549095E+04 energy without entropy= -0.142848279309E+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 -57.1079 2 -55.1923 3 -55.2108 4 -57.1284 5 -55.0500 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5974.87285 9605.79335 6465.56042 -327.35819 1134.55561 196.66400 E(xc) -2772.88084 -2774.84691 -2772.72623 1.00247 5.75021 4.83467 Local -10788.49641-18365.32516-12104.58397 558.87291 -3295.30530 -1214.15135 n-local -1260.46102 -1259.17696 -1258.26865 -8.13031 -0.11083 -5.03893 augment 137.00894 139.32213 140.76634 -0.38535 2.30897 0.23200 Kinetic 11610.57502 11707.50019 11667.72773 -18.41084 -79.24256 -74.87018 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.0892067 -13.6292974 -16.3116918 1.2951999 -0.7534382 3.9950517 in kB -11.9160616 -8.9781464 -10.7451436 0.8531983 -0.4963189 2.6316954 external PRESSURE = -10.5464505 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 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0.906E+01 -.180E+02 0.175E+02 -.120E+02 0.198E+02 -.224E+02 0.292E+01 -.182E+01 0.486E+01 0.569E-03 -.201E-03 0.183E-03 ----------------------------------------------------------------------------------------------- 0.865E+01 0.529E+01 0.600E+02 -.122E-11 -.144E-11 -.810E-12 -.866E+01 -.532E+01 -.600E+02 -.216E-01 -.105E-01 -.196E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59058 5.98585 11.81350 -0.000951 -0.004167 -0.000731 0.29129 6.68143 12.40462 -0.002213 -0.000074 -0.000014 0.37771 7.95542 11.82540 0.002138 -0.001299 0.002591 12.76522 8.07172 10.79803 0.006172 -0.001983 0.003025 1.30504 8.89727 12.25628 -0.000513 -0.007023 -0.003726 2.12542 8.47940 13.29703 -0.005954 -0.006700 0.005650 2.05241 7.19585 0.45424 -0.003945 -0.001826 0.003562 1.13852 6.24581 0.01485 -0.003251 -0.001330 0.001791 2.90668 7.16449 1.66830 0.005502 0.004989 0.004748 3.02467 9.30856 0.73074 -0.004929 -0.005889 0.002861 3.66719 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----------------------------------------------------------------------------------- total drift: -0.027204 -0.045195 0.003324 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4354909469 eV energy without entropy= -1428.4827930948 energy(sigma->0) = -1428.45125833 d Force = 0.4055389E-03[ 0.284E-03, 0.527E-03] d Energy = 0.4016646E-03 0.387E-05 d Force = 0.2117419E+00[ 0.212E+00, 0.212E+00] d Ewald = 0.2117419E+00-0.206E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000402 1 .order -0.000406 -0.000527 -0.000284 (g-gl).g = 0.158E-02 g.g = 0.193E-02 gl.gl = 0.252E-02 g(Force) = 0.193E-02 g(Stress)= 0.000E+00 ortho = 0.117E-03 gamma = 0.62466 trial = 0.26252 opt step = 0.57092 (harmonic = 0.57092) maximal distance =0.00141842 next E = -1428.435662 (d E = -0.00057) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3295161E-04 (-0.7743285E-02) number of electron 692.0000053 magnetization augmentation part 29.5180196 magnetization free energy = -0.142843553236E+04 energy without entropy= -0.142848285159E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1247999E-03 (-0.1678842E-03) number of electron 692.0000053 magnetization augmentation part 29.5180396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0181 1.0181 free energy = -0.142843565716E+04 energy without entropy= -0.142848298532E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 3) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1007838E-04 (-0.5458332E-05) number of electron 692.0000053 magnetization augmentation part 29.5181635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 0.9625 1.9458 free energy = -0.142843564708E+04 energy without entropy= -0.142848305242E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 4) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.7108174E-06 (-0.2229270E-05) number of electron 692.0000053 magnetization augmentation part 29.5181635 magnetization free energy = -0.142843564637E+04 energy without entropy= -0.142848301778E+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 -57.1076 2 -55.1911 3 -55.2095 4 -57.1292 5 -55.0495 6 -55.2564 7 -55.2722 8 -55.1578 9 -57.1939 10 -57.2175 11 -55.3106 12 -54.3931 13 -54.2731 14 -55.8260 15 -54.3308 16 -54.4448 17 -55.6365 18 -54.2187 19 -54.3138 20 -55.3604 21 -54.3692 22 -54.2065 23 -57.3827 24 -55.4911 25 -55.4857 26 -57.4235 27 -55.3887 28 -55.4967 29 -55.4627 30 -55.3112 31 -57.3599 32 -57.4066 33 -55.2755 34 -54.0789 35 -54.0327 36 -55.3890 37 -53.8394 38 -54.1011 39 -55.5340 40 -54.1007 41 -54.2661 42 -55.2142 43 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7.14796 -0.001484 0.005122 0.003588 3.15888 8.49793 8.90718 -0.011488 -0.003717 0.000898 5.11734 9.75722 9.01139 -0.006314 -0.017931 -0.012513 3.05622 10.78978 9.97549 -0.005027 0.003091 0.005921 1.69394 10.94576 9.69826 -0.004649 0.005716 -0.000029 1.02530 12.11518 10.04868 0.002057 0.010772 0.000840 1.72943 13.19371 10.59182 0.003841 -0.006015 -0.002657 3.05884 12.99726 10.97975 0.000005 -0.002451 -0.000466 3.71499 11.79902 10.69905 0.000175 0.002433 0.001831 1.49431 3.64462 10.00590 0.052366 0.006656 0.061209 0.09539 3.06795 10.16396 -0.009659 0.005866 -0.006205 12.56798 3.59138 9.17748 -0.007493 -0.010209 0.005631 12.96330 4.29925 8.09411 -0.005739 0.005624 0.003092 0.90066 4.52444 7.81447 0.016622 0.016123 -0.028005 1.85944 4.18258 8.70507 -0.003238 -0.007079 0.004197 11.07162 5.85691 7.88523 0.007897 -0.000969 -0.013799 10.87031 6.99046 6.97868 -0.012519 -0.003418 0.010519 11.51482 6.71087 5.76504 0.007958 -0.006792 -0.013341 12.30014 5.46403 5.94515 0.014496 -0.013331 -0.006236 11.39045 7.54228 4.65470 -0.003712 -0.004733 0.003276 10.63289 8.68736 4.87690 -0.002472 -0.005875 -0.002343 10.11155 9.01456 6.13080 -0.007933 0.000369 0.004490 10.18871 8.17253 7.22770 0.003350 0.002777 -0.009728 9.33439 10.26325 6.01208 0.001764 0.001743 0.001963 10.10006 9.67456 3.90285 0.007727 0.005928 -0.029946 8.61584 11.69977 4.13250 -0.017367 0.012722 -0.011153 7.81618 11.58891 2.99081 -0.001058 0.003385 -0.002543 7.02197 12.66097 2.58289 0.019055 -0.002027 0.017327 7.03156 0.37698 3.33005 0.001456 0.003105 0.003879 7.87582 0.50183 4.43876 0.007524 -0.013456 -0.005744 8.66888 12.91033 4.83453 0.003608 0.006889 0.009823 5.58223 1.73428 1.93679 0.004067 0.004553 0.024523 4.39467 2.46243 2.04433 -0.003773 0.004538 -0.003418 3.75138 2.87194 0.87958 -0.019334 0.009287 0.005945 4.27163 2.54836 13.02669 -0.003730 0.008218 -0.018283 5.45532 1.81680 12.94357 0.004602 -0.007960 0.012038 6.13048 1.41752 0.69258 0.008847 -0.011076 -0.012526 12.04699 6.87940 10.90057 0.000692 -0.007380 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0.003011 -0.003648 0.003831 10.93933 2.77647 2.62887 0.006064 -0.008337 0.001634 11.96512 11.27691 5.00781 -0.009123 -0.007907 -0.008806 1.51735 1.26826 4.53986 0.005205 0.000034 -0.002407 10.34470 13.32379 10.25849 -0.011587 -0.003654 0.002698 2.25872 3.72321 10.97567 -0.042301 -0.000643 -0.067612 1.23081 1.01193 10.79733 0.009971 -0.003746 -0.001173 4.69789 4.43080 5.08530 -0.005190 -0.003233 -0.005205 8.17519 7.44091 4.84328 -0.010076 -0.004492 0.003480 2.01949 8.09766 9.11724 0.005129 0.006170 0.001143 5.92898 10.59907 9.34792 0.006307 0.010883 0.006645 6.20587 1.45000 3.13905 -0.001039 0.011615 -0.003332 10.51366 5.64172 8.95966 -0.007013 0.004496 0.023016 13.05177 4.90527 5.16526 -0.019563 0.011382 0.012541 8.77879 10.87881 6.91912 0.009449 -0.014234 -0.012567 10.24253 9.70017 2.69486 -0.004427 -0.001018 0.036896 1.34412 9.90553 11.85091 0.000040 -0.011006 -0.002281 1.04313 5.25987 0.47135 0.002514 0.006518 0.001099 5.24112 10.35365 2.39993 -0.002238 -0.002133 -0.002700 5.38701 11.62296 4.52802 0.004045 -0.000144 0.002989 2.20674 9.22012 6.16720 0.003126 0.003873 -0.000356 2.07258 7.93967 4.04025 -0.009561 -0.003415 -0.001094 6.49446 11.56256 6.67785 -0.002006 0.004458 0.002608 7.52001 0.08786 7.67350 0.010710 0.000948 0.008723 3.61387 1.73743 8.45627 -0.003023 0.004500 0.007477 2.58141 13.15600 7.46842 -0.001270 -0.000960 -0.000847 5.37466 6.19786 9.63470 0.000034 0.005593 -0.001171 8.93844 3.30698 11.81543 0.005717 -0.004215 0.009817 10.29517 7.70868 0.77943 0.000470 -0.005874 0.005692 12.04780 9.43861 0.82517 -0.000132 0.001675 0.004358 10.14598 11.47616 10.95073 0.004134 0.000966 -0.012147 8.39991 9.73548 10.86861 -0.002501 -0.000216 -0.012428 1.25795 11.83844 0.06418 -0.006539 0.003868 0.009887 1.82438 12.52717 2.38170 0.004796 0.001498 0.010740 11.09210 13.07078 3.21148 -0.001861 0.003628 0.009689 10.52799 12.28187 0.94108 0.006315 0.001671 -0.001225 1.48432 1.83243 7.56847 -0.006700 -0.007105 -0.000512 10.92973 12.22120 7.66101 0.007781 0.007926 0.001511 9.80735 1.11406 11.89270 -0.000054 -0.004135 -0.012379 9.16495 1.89169 0.73162 -0.000187 -0.006408 -0.001195 13.28930 2.68382 1.66108 -0.005560 -0.008463 -0.002443 0.48813 1.85004 12.83897 0.012429 0.000828 -0.011720 8.98696 4.06135 1.17654 -0.002895 0.004170 -0.012225 7.05795 5.23510 2.20313 -0.014882 0.015696 -0.012770 8.47096 4.14977 6.11548 0.000974 0.001585 0.001392 10.38598 2.91571 5.07934 0.004835 -0.005092 0.005850 7.25775 9.10213 7.18727 0.001396 0.001959 -0.000535 3.13640 6.15587 7.12916 -0.010637 -0.003053 0.000012 1.11941 10.14591 9.23847 -0.002356 -0.005738 -0.000018 13.42729 12.13990 9.88564 -0.001228 -0.001434 -0.000286 3.58819 0.33047 11.49219 -0.003336 -0.007480 0.002702 4.75449 11.67971 10.99182 -0.002854 -0.005918 0.003047 13.23743 3.36675 11.17519 0.004503 -0.000872 -0.013846 11.51244 3.42206 9.38483 -0.004132 0.005157 -0.003180 1.17158 5.00366 6.87305 -0.002921 -0.012529 0.000725 2.91165 4.39884 8.52449 -0.003654 -0.001814 -0.007262 11.82151 7.29774 3.68335 0.001345 -0.003203 0.002382 9.73979 8.41323 8.19164 -0.004796 -0.001640 0.000081 7.79194 10.65177 2.43608 -0.002942 -0.017270 -0.000939 6.36389 12.54914 1.72269 -0.000095 -0.007558 -0.000333 7.86771 1.43852 4.99183 -0.003366 0.006395 -0.000249 9.30545 13.00231 5.71220 -0.002575 0.006987 0.007550 4.00861 2.71235 3.03332 0.004300 0.004834 0.008956 2.83410 3.45722 0.95763 -0.008277 0.003569 0.003854 5.87105 1.53667 11.97580 -0.002378 -0.003766 -0.004078 7.06664 0.86783 0.61303 0.020380 -0.011323 0.001988 11.26138 6.62635 10.29322 -0.004416 -0.004151 -0.003966 3.75062 2.87192 12.12786 -0.005963 -0.001389 0.006563 ----------------------------------------------------------------------------------- total drift: -0.022487 -0.045489 0.001567 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4356463704 eV energy without entropy= -1428.4830177767 energy(sigma->0) = -1428.45143684 d Force = 0.1551869E-03[-0.238E-04, 0.334E-03] d Energy = 0.1554235E-03-0.237E-06 d Force = 0.2483544E+00[ 0.248E+00, 0.249E+00] d Ewald = 0.2483548E+00-0.413E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2281895E-03 (-0.4241033E-02) number of electron 692.0000053 magnetization augmentation part 29.5180643 magnetization free energy = -0.142843587527E+04 energy without entropy= -0.142848326598E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.7398587E-04 (-0.9384098E-04) number of electron 692.0000053 magnetization augmentation part 29.5180777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9677 0.9677 free energy = -0.142843594926E+04 energy without entropy= -0.142848335783E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 3) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.4894602E-05 (-0.2362652E-05) number of electron 692.0000053 magnetization augmentation part 29.5180777 magnetization free energy = -0.142843594436E+04 energy without entropy= -0.142848338219E+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 -57.1078 2 -55.1910 3 -55.2093 4 -57.1291 5 -55.0493 6 -55.2565 7 -55.2724 8 -55.1580 9 -57.1940 10 -57.2170 11 -55.3103 12 -54.3929 13 -54.2728 14 -55.8263 15 -54.3307 16 -54.4448 17 -55.6366 18 -54.2186 19 -54.3139 20 -55.3606 21 -54.3695 22 -54.2065 23 -57.3825 24 -55.4915 25 -55.4859 26 -57.4234 27 -55.3888 28 -55.4966 29 -55.4628 30 -55.3117 31 -57.3600 32 -57.4067 33 -55.2754 34 -54.0789 35 -54.0324 36 -55.3886 37 -53.8399 38 -54.1017 39 -55.5337 40 -54.1010 41 -54.2665 42 -55.2144 43 -54.2288 44 -54.0858 45 -57.2671 46 -55.2942 47 -55.3731 48 -57.2579 49 -55.2406 50 -55.4448 51 -55.2167 52 -55.1642 53 -56.9064 54 -57.4543 55 -55.3356 56 -54.1659 57 -54.2534 58 -55.6610 59 -54.1408 60 -54.2345 61 -55.9383 62 -54.3429 63 -54.5185 64 -55.3605 65 -54.6290 66 -54.4735 67 -57.1736 68 -55.3501 69 -55.3537 70 -57.2413 71 -55.1953 72 -55.2971 73 -55.3433 74 -55.2735 75 -57.2863 76 -57.1347 77 -55.2728 78 -54.1362 79 -54.1877 80 -55.7135 81 -54.0965 82 -54.1503 83 -56.4116 84 -54.9860 85 -54.9818 86 -56.0025 87 -55.1451 88 -54.5837 89 -57.8288 90 -55.5592 91 -55.5667 92 -57.6773 93 -55.3717 94 -55.3988 95 -55.3833 96 -55.3632 97 -57.3099 98 -57.2487 99 -55.3979 100 -54.4974 101 -54.3816 102 -55.8124 103 -54.2657 104 -54.4759 105 -55.4066 106 -53.7348 107 -53.7973 108 -53.5958 109 -53.9286 110 -53.9938 111 -70.2368 112 -70.5662 113 -70.8684 114 -70.8275 115 -70.6462 116 -70.5286 117 -70.5526 118 -70.6578 119 -71.1433 120 -70.7575 121 -77.2279 122 -75.8027 123 -75.7742 124 -75.8976 125 -75.9581 126 -76.8224 127 -76.0578 128 -76.1474 129 -76.1063 130 -76.1142 131 -77.2727 132 -76.0465 133 -75.8940 134 -75.4915 135 -75.7156 136 -77.1583 137 -75.8070 138 -75.9781 139 -75.9747 140 -75.8447 141 -77.0744 142 -76.6545 143 -76.4014 144 -76.0244 145 -75.9387 146 -37.9124 147 -38.0614 148 -37.5806 149 -37.5894 150 -37.7150 151 -37.7262 152 -37.4437 153 -37.4661 154 -37.7131 155 -37.6127 156 -38.3686 157 -38.1788 158 -37.2431 159 -37.3768 160 -36.9222 161 -37.2432 162 -37.2948 163 -37.3824 164 -37.5386 165 -37.3967 166 -38.2458 167 -38.0807 168 -37.2101 169 -37.6806 170 -37.3714 171 -37.4005 172 -37.5879 173 -37.6891 174 -37.9970 175 -37.8353 176 -38.1389 177 -38.2301 178 -37.2378 179 -37.6398 180 -37.3284 181 -37.1633 182 -37.8325 183 -38.0658 184 -38.1426 185 -37.7064 186 -38.2899 187 -38.3265 188 -37.6611 189 -37.6984 190 -37.5573 191 -37.7751 192 -36.8309 193 -36.9900 194 -37.2940 195 -37.5301 196 -39.8274 197 -36.7637 E-fermi : -0.3388 XC(G=0): -7.3936 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9465 2.00000 2 -22.6450 2.00000 3 -22.6345 2.00000 4 -22.6067 2.00000 5 -22.5876 2.00000 6 -22.5360 2.00000 7 -22.5064 2.00000 8 -22.4895 2.00000 9 -22.4191 2.00000 10 -22.3975 2.00000 11 -22.3568 2.00000 12 -22.3517 2.00000 13 -22.3126 2.00000 14 -22.2522 2.00000 15 -22.1849 2.00000 16 -22.0621 2.00000 17 -22.0455 2.00000 18 -21.9308 2.00000 19 -21.8822 2.00000 20 -21.8488 2.00000 21 -21.8418 2.00000 22 -21.8149 2.00000 23 -21.7587 2.00000 24 -21.6998 2.00000 25 -21.4468 2.00000 26 -20.2342 2.00000 27 -19.9156 2.00000 28 -19.8501 2.00000 29 -19.8332 2.00000 30 -19.7357 2.00000 31 -19.6980 2.00000 32 -19.6840 2.00000 33 -19.6628 2.00000 34 -19.6186 2.00000 35 -19.3451 2.00000 36 -18.1217 2.00000 37 -18.0645 2.00000 38 -17.9330 2.00000 39 -17.8979 2.00000 40 -17.7066 2.00000 41 -17.2402 2.00000 42 -17.0940 2.00000 43 -17.0758 2.00000 44 -16.9309 2.00000 45 -16.8608 2.00000 46 -16.8049 2.00000 47 -16.7260 2.00000 48 -16.6499 2.00000 49 -16.5514 2.00000 50 -16.3526 2.00000 51 -15.9771 2.00000 52 -15.9121 2.00000 53 -15.8201 2.00000 54 -15.7105 2.00000 55 -15.5782 2.00000 56 -15.3221 2.00000 57 -15.2327 2.00000 58 -15.2154 2.00000 59 -15.0360 2.00000 60 -14.9627 2.00000 61 -14.9464 2.00000 62 -14.7376 2.00000 63 -14.7046 2.00000 64 -14.6794 2.00000 65 -14.3811 2.00000 66 -14.2887 2.00000 67 -14.2562 2.00000 68 -14.1811 2.00000 69 -14.1531 2.00000 70 -14.1312 2.00000 71 -14.0425 2.00000 72 -13.9927 2.00000 73 -13.9450 2.00000 74 -13.9299 2.00000 75 -13.8837 2.00000 76 -13.8253 2.00000 77 -13.6660 2.00000 78 -13.5900 2.00000 79 -13.4458 2.00000 80 -13.3350 2.00000 81 -12.9975 2.00000 82 -12.8754 2.00000 83 -12.8419 2.00000 84 -12.7477 2.00000 85 -12.6164 2.00000 86 -12.5250 2.00000 87 -12.5127 2.00000 88 -12.4577 2.00000 89 -12.4023 2.00000 90 -12.2411 2.00000 91 -12.1300 2.00000 92 -11.9598 2.00000 93 -11.9293 2.00000 94 -11.6977 2.00000 95 -11.6679 2.00000 96 -11.5750 2.00000 97 -11.4174 2.00000 98 -11.4037 2.00000 99 -11.2712 2.00000 100 -11.1713 2.00000 101 -11.1306 2.00000 102 -11.0258 2.00000 103 -10.9982 2.00000 104 -10.9537 2.00000 105 -10.9331 2.00000 106 -10.8559 2.00000 107 -10.7935 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 904.81754 904.81754 904.81754 Ewald -3823.98639 26.76900 -3058.17786 -204.06548 2230.55992 1096.97851 Hartree 5974.54694 9605.01377 6466.07008 -327.43504 1134.11751 197.24200 E(xc) -2772.88971 -2774.85960 -2772.72932 1.00389 5.74834 4.83531 Local -10787.70724-18363.10332-12106.41796 558.78317 -3294.14730 -1215.38690 n-local -1260.49189 -1259.19604 -1258.28330 -8.13788 -0.10992 -5.04125 augment 137.00596 139.32195 140.76769 -0.38743 2.31073 0.22925 Kinetic 11610.66152 11707.65726 11667.60947 -18.42428 -79.20023 -74.86737 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.0432672 -13.5794498 -16.3436617 1.3369507 -0.7209692 3.9895498 in kB -11.8857994 -8.9453099 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0.004617 0.007293 2.58150 13.15607 7.46855 -0.000580 0.000118 -0.000803 5.37482 6.19797 9.63459 0.001346 0.004665 -0.000247 8.93835 3.30712 11.81579 0.006109 -0.005044 0.010091 10.29529 7.70899 0.77944 -0.000018 -0.004227 0.004759 12.04790 9.43892 0.82478 0.000362 0.001906 0.004882 10.14627 11.47582 10.94996 0.003861 0.002805 -0.013161 8.40003 9.73539 10.86822 -0.002930 -0.000076 -0.012632 1.25842 11.83854 0.06395 -0.005383 0.003335 0.009841 1.82459 12.52700 2.38148 0.007955 0.001586 0.012409 11.09247 13.07078 3.21123 -0.001981 0.003455 0.009392 10.52837 12.28217 0.94067 0.007007 0.001370 -0.000821 1.48451 1.83229 7.56827 -0.006848 -0.006959 -0.000353 10.92990 12.22123 7.66081 0.007309 0.007685 0.001357 9.80744 1.11398 11.89272 -0.001337 -0.004214 -0.012152 9.16508 1.89133 0.73173 0.000174 -0.005377 -0.000279 13.28956 2.68341 1.66110 -0.003862 -0.007593 -0.001885 0.48804 1.84999 12.83886 0.012923 0.000578 -0.012272 8.98715 4.06138 1.17678 -0.002940 0.003899 -0.011771 7.05796 5.23503 2.20300 -0.014785 0.015569 -0.012372 8.47053 4.14997 6.11563 0.000960 0.001700 0.000831 10.38560 2.91594 5.07981 0.003984 -0.004555 0.004680 7.25759 9.10213 7.18731 -0.000120 0.000721 -0.000532 3.13610 6.15595 7.12918 -0.010887 -0.002718 0.000460 1.11938 10.14590 9.23856 -0.002901 -0.006233 -0.000560 13.42722 12.13991 9.88567 0.000522 -0.001442 -0.000439 3.58810 0.33030 11.49256 -0.003791 -0.009789 0.001465 4.75427 11.67945 10.99211 -0.001716 -0.006952 0.002965 13.23755 3.36674 11.17464 -0.001566 0.003103 0.001548 11.51245 3.42226 9.38479 -0.006713 0.004829 -0.003247 1.17149 5.00334 6.87244 -0.000918 -0.012984 0.001905 2.91149 4.39880 8.52405 -0.001823 -0.003437 -0.005769 11.82148 7.29776 3.68330 0.001232 -0.003408 0.003244 9.73983 8.41287 8.19166 -0.005164 -0.000352 0.000079 7.79181 10.65177 2.43654 -0.003303 -0.015576 -0.001394 6.36397 12.54916 1.72293 -0.000479 -0.006672 -0.000331 7.86765 1.43861 4.99162 -0.002373 0.007210 0.001325 9.30533 13.00268 5.71251 -0.000967 0.005689 0.008440 4.00883 2.71262 3.03361 0.003601 0.005087 0.007131 2.83399 3.45730 0.95786 -0.004938 0.001331 0.002445 5.87083 1.53642 11.97571 -0.002811 -0.003466 0.000636 7.06666 0.86777 0.61303 0.018919 -0.010812 0.003109 11.26147 6.62611 10.29345 -0.008075 -0.004953 -0.007052 3.75031 2.87190 12.12783 -0.003370 -0.002744 0.008275 ----------------------------------------------------------------------------------- total drift: -0.025840 -0.047341 0.002014 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4359443620 eV energy without entropy= -1428.4833821859 energy(sigma->0) = -1428.45175697 d Force = 0.2956153E-03[ 0.241E-03, 0.350E-03] d Energy = 0.2979916E-03-0.238E-05 d Force = 0.3032428E+00[ 0.303E+00, 0.303E+00] d Ewald = 0.3032424E+00 0.337E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000298 1 .order -0.000296 -0.000350 -0.000241 (g-gl).g = 0.263E-02 g.g = 0.238E-02 gl.gl = 0.193E-02 g(Force) = 0.238E-02 g(Stress)= 0.000E+00 ortho =-0.772E-04 gamma = 1.35908 trial = 0.15385 opt step = 0.49411 (harmonic = 0.49411) maximal distance =0.00176526 next E = -1428.436209 (d E = -0.00056) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.9963727E-04 (-0.2061749E-01) number of electron 692.0000052 magnetization augmentation part 29.5181486 magnetization free energy = -0.142843584962E+04 energy without entropy= -0.142848319183E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3456245E-03 (-0.4431528E-03) number of electron 692.0000052 magnetization augmentation part 29.5181329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9901 0.9901 free energy = -0.142843619524E+04 energy without entropy= -0.142848361362E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.2352275E-04 (-0.1208395E-04) number of electron 692.0000052 magnetization augmentation part 29.5183871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4879 0.9865 1.9893 free energy = -0.142843617172E+04 energy without entropy= -0.142848362514E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 4) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.2917805E-06 (-0.6243607E-05) number of electron 692.0000052 magnetization augmentation part 29.5183871 magnetization free energy = -0.142843617143E+04 energy without entropy= -0.142848359265E+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 -57.1067 2 -55.1905 3 -55.2091 4 -57.1300 5 -55.0497 6 -55.2565 7 -55.2724 8 -55.1575 9 -57.1939 10 -57.2169 11 -55.3095 12 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197.83305 E(xc) -2772.89411 -2774.86854 -2772.72652 1.00562 5.74727 4.83851 Local -10787.13146-18360.65739-12108.10038 558.51049 -3293.31596 -1217.17370 n-local -1260.50073 -1259.18674 -1258.31503 -8.14446 -0.11533 -5.04741 augment 137.00132 139.32355 140.76770 -0.38911 2.31220 0.22629 Kinetic 11610.69114 11707.78973 11667.46675 -18.45486 -79.16720 -74.95083 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.0356315 -13.6458975 -16.3136182 1.3696318 -0.6806549 4.0499358 in kB -11.8807695 -8.9890816 -10.7464126 0.9022296 -0.4483738 2.6678497 external PRESSURE = -10.5387545 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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-.223E+02 0.292E+01 -.182E+01 0.485E+01 0.277E-03 -.133E-03 0.407E-03 ----------------------------------------------------------------------------------------------- 0.890E+01 0.539E+01 0.602E+02 0.115E-12 -.423E-12 -.433E-12 -.889E+01 -.541E+01 -.602E+02 -.271E-01 -.237E-01 -.155E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59007 5.98515 11.81385 0.025201 -0.004850 0.023237 0.29108 6.68085 12.40466 0.003895 -0.016121 0.017547 0.37765 7.95450 11.82535 0.004182 -0.005861 0.004708 12.76536 8.07035 10.79814 0.008690 0.014963 -0.000755 1.30513 8.89602 12.25621 -0.004172 0.003851 -0.007975 2.12457 8.47855 13.29775 -0.006248 -0.002322 -0.004839 2.05155 7.19537 0.45537 -0.001190 -0.004795 -0.000537 1.13819 6.24523 0.01550 -0.010937 -0.007225 -0.003356 2.90664 7.16405 1.66886 0.004138 0.000871 0.015595 3.02409 9.30751 0.73019 0.016689 0.014969 0.021358 3.66721 9.06176 3.09591 -0.004195 -0.002998 -0.004766 4.60071 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----------------------------------------------------------------------------------- total drift: -0.016848 -0.042436 0.012701 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4361714293 eV energy without entropy= -1428.4835926469 energy(sigma->0) = -1428.45197850 d Force = 0.1895671E-03[-0.154E-03, 0.533E-03] d Energy = 0.2270673E-03-0.375E-04 d Force = 0.6709011E+00[ 0.671E+00, 0.671E+00] d Ewald = 0.6709020E+00-0.889E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1402619E-04 (-0.1028188E-02) number of electron 692.0000052 magnetization augmentation part 29.5182162 magnetization free energy = -0.142843615769E+04 energy without entropy= -0.142848364998E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1673481E-04 (-0.2197419E-04) number of electron 692.0000052 magnetization augmentation part 29.5182627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9517 0.9517 free energy = -0.142843617443E+04 energy without entropy= -0.142848364577E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 3) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1717475E-05 (-0.5274467E-06) number of electron 692.0000052 magnetization augmentation part 29.5182627 magnetization free energy = -0.142843617271E+04 energy without entropy= -0.142848364643E+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 -57.1070 2 -55.1905 3 -55.2090 4 -57.1295 5 -55.0494 6 -55.2564 7 -55.2723 8 -55.1576 9 -57.1936 10 -57.2166 11 -55.3096 12 -54.3923 13 -54.2721 14 -55.8263 15 -54.3302 16 -54.4444 17 -55.6376 18 -54.2191 19 -54.3145 20 -55.3616 21 -54.3704 22 -54.2073 23 -57.3823 24 -55.4918 25 -55.4863 26 -57.4236 27 -55.3893 28 -55.4972 29 -55.4636 30 -55.3122 31 -57.3609 32 -57.4067 33 -55.2762 34 -54.0797 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59011 5.98523 11.81380 0.023536 -0.004238 0.021692 0.29110 6.68092 12.40464 0.003210 -0.015145 0.016149 0.37766 7.95460 11.82535 0.003893 -0.006005 0.004484 12.76533 8.07050 10.79812 0.010115 0.012764 0.000950 1.30513 8.89615 12.25622 -0.003907 0.003106 -0.008273 2.12466 8.47865 13.29767 -0.006629 -0.003411 -0.003440 2.05165 7.19542 0.45525 -0.001688 -0.004276 0.000203 1.13824 6.24530 0.01543 -0.011172 -0.007369 -0.003109 2.90664 7.16409 1.66880 0.004645 0.002749 0.014468 3.02416 9.30765 0.73023 0.013763 0.008745 0.020082 3.66721 9.06172 3.09592 -0.003334 -0.001935 -0.005678 4.60066 10.08618 3.23757 -0.005535 -0.008719 -0.008559 4.67879 10.80206 4.43278 0.014253 0.003683 -0.007846 3.82002 10.47143 5.47861 -0.003112 -0.003483 -0.007620 2.88940 9.43367 5.34431 0.001673 0.003395 0.000683 2.81373 8.72959 4.15717 -0.013716 -0.012098 -0.008255 4.46453 12.27336 6.99202 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0.008619 0.005079 4.03089 6.77298 7.14820 0.003363 0.001928 -0.003687 3.15838 8.49801 8.90747 -0.004721 -0.003568 -0.002956 5.11666 9.75711 9.01153 0.014780 0.000015 -0.006775 3.05586 10.78961 9.97562 -0.000548 -0.002166 0.004676 1.69387 10.94574 9.69830 -0.014158 0.006705 -0.001897 1.02531 12.11520 10.04849 -0.003665 0.014816 0.003203 1.72951 13.19367 10.59181 0.003691 -0.003422 -0.002944 3.05882 12.99675 10.98015 -0.003003 0.004305 0.000673 3.71465 11.79828 10.69930 0.002413 0.018086 0.010659 1.49450 3.64509 10.00611 -0.012603 -0.011775 -0.017417 0.09490 3.06818 10.16393 0.017151 -0.008722 -0.044541 12.56787 3.59121 9.17715 0.003815 -0.000839 -0.002298 12.96347 4.29896 8.09359 0.000709 -0.000485 0.011940 0.90121 4.52415 7.81334 -0.002969 0.002621 -0.009596 1.85936 4.18172 8.70459 -0.001957 0.010905 -0.017669 11.07133 5.85624 7.88537 0.002645 0.006311 0.002564 10.86985 6.98995 6.97881 -0.002085 -0.012850 -0.003318 11.51447 6.71042 5.76496 0.007623 -0.009610 -0.009713 12.30007 5.46341 5.94512 -0.011529 0.010106 0.009970 11.39017 7.54200 4.65466 -0.002262 -0.009085 0.002267 10.63259 8.68702 4.87681 -0.007358 0.003397 -0.002392 10.11091 9.01414 6.13053 0.002610 -0.004674 0.004585 10.18870 8.17212 7.22758 -0.006256 0.007674 -0.007469 9.33464 10.26331 6.01160 0.001796 -0.014605 0.009746 10.10016 9.67510 3.90279 0.005759 -0.009822 0.014725 8.61536 11.70034 4.13291 0.000496 0.006128 -0.000015 7.81590 11.58948 2.99129 0.005646 -0.010226 0.003217 7.02204 12.66141 2.58360 0.006507 -0.002505 0.001805 7.03173 0.37730 3.33050 -0.002656 0.008109 -0.007409 7.87610 0.50182 4.43885 0.002008 0.002798 0.000374 8.66910 12.91073 4.83524 -0.003910 0.001985 -0.000849 5.58250 1.73507 1.93714 -0.001807 0.000502 0.012187 4.39451 2.46303 2.04476 0.013016 -0.002745 -0.004926 3.75132 2.87194 0.87976 -0.027782 0.016851 -0.001177 4.27150 2.54832 13.02643 -0.005424 0.005908 0.001419 5.45526 1.81632 12.94395 -0.004298 -0.002275 -0.009095 6.13042 1.41729 0.69297 0.008278 -0.006494 -0.015639 12.04701 6.87869 10.90091 0.005003 -0.000321 -0.000375 3.40992 8.48193 1.82284 -0.000094 -0.005441 -0.004350 6.19238 2.15517 8.78819 0.004631 -0.003915 0.000374 8.39994 7.45049 12.31022 -0.002327 -0.005177 0.001659 13.40477 13.01023 4.35426 -0.001541 -0.012315 0.009283 12.28156 1.05555 10.85551 -0.009502 -0.006221 -0.011513 6.70578 5.63411 4.86258 -0.007447 -0.009199 -0.006934 3.75967 9.66437 9.44633 0.002722 -0.007081 0.000325 12.04143 5.02447 7.28870 0.001320 0.001081 -0.008562 9.31014 10.58143 4.65032 -0.007604 0.019928 -0.001871 3.77990 11.10045 6.69699 -0.002676 0.011493 0.018994 12.16542 4.86399 12.06187 -0.008539 -0.006313 -0.000138 12.52612 8.97340 10.00861 -0.007640 -0.010865 -0.002271 3.10580 6.23513 2.43665 -0.000664 0.007120 0.000910 3.33173 10.48084 0.58989 -0.002413 -0.010346 -0.004535 12.26453 11.47093 12.53646 0.002918 0.000392 0.002307 7.76195 1.05180 10.14491 -0.005255 0.011967 0.002878 4.79990 3.82900 7.93177 0.015675 -0.005849 0.007876 9.76332 5.75554 13.22738 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10.35305 2.39982 -0.000792 -0.000533 -0.000608 5.38754 11.62199 4.52794 0.008145 0.008799 0.006841 2.20660 9.22015 6.16708 -0.001628 0.002969 0.002135 2.07218 7.93997 4.03984 -0.007176 -0.002090 -0.000867 6.49454 11.56277 6.67846 -0.002359 0.000982 0.000713 7.52025 0.08765 7.67422 0.009608 0.000163 0.007046 3.61403 1.73784 8.45679 -0.001138 0.004720 0.006744 2.58166 13.15621 7.46879 0.000980 0.001989 -0.000872 5.37509 6.19817 9.63441 0.003794 0.002831 0.001565 8.93818 3.30735 11.81639 0.006843 -0.006473 0.010245 10.29549 7.70951 0.77945 -0.000920 -0.001009 0.002502 12.04806 9.43947 0.82412 0.000558 0.002199 0.005549 10.14677 11.47522 10.94865 0.003036 0.006611 -0.014845 8.40024 9.73522 10.86754 -0.004137 0.000181 -0.013034 1.25923 11.83872 0.06355 -0.003004 0.002091 0.009081 1.82494 12.52671 2.38110 0.014425 0.001854 0.015580 11.09311 13.07079 3.21081 -0.001792 0.002743 0.008360 10.52903 12.28269 0.93997 0.009133 0.000662 0.000379 1.48485 1.83205 7.56793 -0.007066 -0.006566 -0.000155 10.93018 12.22129 7.66048 0.006557 0.007216 0.001044 9.80760 1.11385 11.89276 -0.003650 -0.004281 -0.011818 9.16529 1.89073 0.73192 0.001049 -0.003469 0.001058 13.29002 2.68273 1.66113 -0.000936 -0.005892 -0.000749 0.48789 1.84990 12.83868 0.013868 0.000127 -0.013262 8.98748 4.06142 1.17721 -0.003324 0.003292 -0.010135 7.05800 5.23492 2.20278 -0.014501 0.015168 -0.011732 8.46978 4.15031 6.11589 0.001046 0.001799 -0.000053 10.38494 2.91635 5.08061 0.002092 -0.003416 0.002182 7.25731 9.10212 7.18737 -0.003270 -0.001993 -0.000487 3.13559 6.15608 7.12921 -0.011598 -0.002684 0.001211 1.11932 10.14589 9.23871 -0.004074 -0.007328 -0.001739 13.42712 12.13992 9.88573 0.003623 -0.001493 -0.000683 3.58796 0.33001 11.49317 -0.004719 -0.013912 -0.001132 4.75390 11.67902 10.99262 0.000314 -0.008479 0.002554 13.23774 3.36671 11.17370 -0.012557 0.010566 0.030215 11.51247 3.42260 9.38473 -0.011458 0.004264 -0.003511 1.17134 5.00278 6.87139 0.002538 -0.013103 0.003529 2.91121 4.39872 8.52330 0.001872 -0.005737 -0.003045 11.82143 7.29780 3.68322 0.001145 -0.003817 0.004766 9.73989 8.41223 8.19169 -0.005715 0.001792 0.000036 7.79159 10.65177 2.43732 -0.003881 -0.012184 -0.001921 6.36411 12.54919 1.72333 -0.001193 -0.005206 -0.000334 7.86754 1.43878 4.99126 -0.000754 0.009216 0.004295 9.30512 13.00332 5.71304 0.002110 0.003486 0.010290 4.00920 2.71310 3.03410 0.002192 0.005412 0.004015 2.83380 3.45744 0.95827 0.001057 -0.002853 -0.000093 5.87046 1.53600 11.97556 -0.003922 -0.002569 0.009519 7.06671 0.86766 0.61302 0.016424 -0.009798 0.004954 11.26160 6.62570 10.29386 -0.015344 -0.006713 -0.013245 3.74976 2.87187 12.12779 0.001024 -0.005020 0.010922 ----------------------------------------------------------------------------------- total drift: -0.021192 -0.038156 0.013318 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4361727122 eV energy without entropy= -1428.4836464323 energy(sigma->0) = -1428.45199729 d Force = 0.1038851E-04[-0.138E-04, 0.346E-04] d Energy = 0.1282926E-05 0.911E-05 d Force =-0.1504492E+00[-0.150E+00,-0.150E+00] d Ewald =-0.1504491E+00-0.123E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2373017E-03 (-0.2970096E-02) number of electron 692.0000052 magnetization augmentation part 29.5180696 magnetization free energy = -0.142843641173E+04 energy without entropy= -0.142848383949E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.5117505E-04 (-0.6620948E-04) number of electron 692.0000052 magnetization augmentation part 29.5181833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9371 0.9371 free energy = -0.142843646291E+04 energy without entropy= -0.142848394638E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.4579721E-05 (-0.1677390E-05) number of electron 692.0000052 magnetization augmentation part 29.5181833 magnetization free energy = -0.142843645833E+04 energy without entropy= -0.142848392766E+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 -57.1066 2 -55.1908 3 -55.2092 4 -57.1288 5 -55.0490 6 -55.2561 7 -55.2721 8 -55.1577 9 -57.1944 10 -57.2167 11 -55.3102 12 -54.3926 13 -54.2726 14 -55.8264 15 -54.3307 16 -54.4449 17 -55.6372 18 -54.2185 19 -54.3141 20 -55.3607 21 -54.3700 22 -54.2067 23 -57.3818 24 -55.4916 25 -55.4863 26 -57.4237 27 -55.3891 28 -55.4967 29 -55.4633 30 -55.3122 31 -57.3611 32 -57.4066 33 -55.2761 34 -54.0794 35 -54.0326 36 -55.3891 37 -53.8407 38 -54.1025 39 -55.5349 40 -54.1019 41 -54.2669 42 -55.2149 43 -54.2294 44 -54.0868 45 -57.2674 46 -55.2942 47 -55.3728 48 -57.2577 49 -55.2405 50 -55.4448 51 -55.2165 52 -55.1642 53 -56.9063 54 -57.4544 55 -55.3357 56 -54.1658 57 -54.2538 58 -55.6614 59 -54.1411 60 -54.2345 61 -55.9384 62 -54.3433 63 -54.5193 64 -55.3615 65 -54.6296 66 -54.4743 67 -57.1732 68 -55.3494 69 -55.3526 70 -57.2410 71 -55.1948 72 -55.2966 73 -55.3425 74 -55.2730 75 -57.2856 76 -57.1342 77 -55.2718 78 -54.1356 79 -54.1875 80 -55.7132 81 -54.0963 82 -54.1497 83 -56.4131 84 -54.9843 85 -54.9803 86 -56.0016 87 -55.1449 88 -54.5829 89 -57.8290 90 -55.5586 91 -55.5662 92 -57.6773 93 -55.3716 94 -55.3984 95 -55.3826 96 -55.3625 97 -57.3085 98 -57.2484 99 -55.3987 100 -54.4980 101 -54.3820 102 -55.8130 103 -54.2658 104 -54.4768 105 -55.4076 106 -53.7357 107 -53.7989 108 -53.5974 109 -53.9296 110 -53.9948 111 -70.2354 112 -70.5675 113 -70.8676 114 -70.8281 115 -70.6463 116 -70.5307 117 -70.5530 118 -70.6572 119 -71.1438 120 -70.7560 121 -77.2276 122 -75.8013 123 -75.7739 124 -75.8978 125 -75.9568 126 -76.8216 127 -76.0558 128 -76.1471 129 -76.1069 130 -76.1140 131 -77.2704 132 -76.0460 133 -75.8938 134 -75.4901 135 -75.7212 136 -77.1576 137 -75.8055 138 -75.9788 139 -75.9747 140 -75.8437 141 -77.0760 142 -76.6536 143 -76.4020 144 -76.0231 145 -75.9396 146 -37.9141 147 -38.0619 148 -37.5803 149 -37.5917 150 -37.7157 151 -37.7272 152 -37.4439 153 -37.4656 154 -37.7128 155 -37.6124 156 -38.3671 157 -38.1772 158 -37.2430 159 -37.3768 160 -36.9227 161 -37.2435 162 -37.2967 163 -37.3842 164 -37.5387 165 -37.3974 166 -38.2465 167 -38.0827 168 -37.2090 169 -37.6799 170 -37.3718 171 -37.3999 172 -37.5847 173 -37.6887 174 -37.9982 175 -37.8353 176 -38.1370 177 -38.2280 178 -37.2378 179 -37.6392 180 -37.3281 181 -37.1637 182 -37.8356 183 -38.0654 184 -38.1449 185 -37.7059 186 -38.2890 187 -38.3244 188 -37.6619 189 -37.6978 190 -37.5570 191 -37.7768 192 -36.8294 193 -36.9918 194 -37.2923 195 -37.5299 196 -39.8268 197 -36.7657 E-fermi : -0.3393 XC(G=0): -7.3936 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9444 2.00000 2 -22.6432 2.00000 3 -22.6338 2.00000 4 -22.6003 2.00000 5 -22.5862 2.00000 6 -22.5365 2.00000 7 -22.5084 2.00000 8 -22.4908 2.00000 9 -22.4195 2.00000 10 -22.3976 2.00000 11 -22.3574 2.00000 12 -22.3509 2.00000 13 -22.3130 2.00000 14 -22.2489 2.00000 15 -22.1838 2.00000 16 -22.0598 2.00000 17 -22.0457 2.00000 18 -21.9335 2.00000 19 -21.8818 2.00000 20 -21.8474 2.00000 21 -21.8412 2.00000 22 -21.8140 2.00000 23 -21.7574 2.00000 24 -21.6987 2.00000 25 -21.4610 2.00000 26 -20.2344 2.00000 27 -19.9149 2.00000 28 -19.8511 2.00000 29 -19.8330 2.00000 30 -19.7360 2.00000 31 -19.6984 2.00000 32 -19.6850 2.00000 33 -19.6633 2.00000 34 -19.6194 2.00000 35 -19.3445 2.00000 36 -18.1205 2.00000 37 -18.0637 2.00000 38 -17.9328 2.00000 39 -17.8974 2.00000 40 -17.7068 2.00000 41 -17.2402 2.00000 42 -17.0945 2.00000 43 -17.0760 2.00000 44 -16.9320 2.00000 45 -16.8609 2.00000 46 -16.8050 2.00000 47 -16.7262 2.00000 48 -16.6499 2.00000 49 -16.5516 2.00000 50 -16.3508 2.00000 51 -15.9771 2.00000 52 -15.9124 2.00000 53 -15.8202 2.00000 54 -15.7108 2.00000 55 -15.5785 2.00000 56 -15.3212 2.00000 57 -15.2313 2.00000 58 -15.2143 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0.011926 0.006300 0.010334 1.23129 1.01228 10.79671 0.006779 -0.007756 -0.000815 4.69632 4.43147 5.08522 0.001363 0.003232 -0.003943 8.17388 7.44131 4.84370 0.001364 -0.001630 -0.002966 2.01907 8.09773 9.11784 -0.008359 0.001177 0.004029 5.92868 10.59883 9.34818 -0.007011 -0.000416 0.002814 6.20697 1.45127 3.13872 0.005406 0.006183 0.017074 10.51352 5.64208 8.96063 0.007252 0.001375 -0.003939 13.05138 4.90471 5.16554 -0.004567 -0.000505 -0.002284 8.77940 10.87773 6.91913 -0.001921 0.003346 0.002114 10.24265 9.70053 2.69550 0.002742 0.002246 -0.007919 1.34436 9.90416 11.85002 0.001655 -0.004729 -0.002877 1.04348 5.25945 0.47205 -0.001560 0.003996 -0.000541 5.24123 10.35289 2.39978 -0.000428 -0.000732 -0.001010 5.38776 11.62183 4.52799 0.009215 0.010400 0.006853 2.20655 9.22019 6.16707 -0.002077 0.003247 0.002187 2.07201 7.94003 4.03972 -0.009089 -0.004377 -0.001248 6.49454 11.56284 6.67862 -0.002234 0.000327 0.000475 7.52041 0.08760 7.67447 0.006618 -0.000015 0.006400 3.61406 1.73800 8.45699 0.001138 0.002141 0.005356 2.58174 13.15628 7.46887 -0.000323 0.002387 -0.000771 5.37524 6.19827 9.63435 0.004343 0.002451 0.001981 8.93818 3.30738 11.81674 0.002247 -0.003629 0.007334 10.29556 7.70972 0.77948 -0.001289 -0.000329 0.002414 12.04813 9.43971 0.82391 -0.000163 0.002886 0.004567 10.14701 11.47505 10.94796 0.003316 0.004666 -0.012551 8.40029 9.73516 10.86713 -0.001673 0.000023 -0.010603 1.25953 11.83882 0.06347 0.000081 0.000259 0.005320 1.82523 12.52661 2.38111 0.013420 0.001312 0.014153 11.09335 13.07081 3.21072 -0.001313 0.001832 0.006185 10.52939 12.28291 0.93968 0.006373 -0.000130 -0.001428 1.48491 1.83189 7.56779 -0.003856 -0.004090 -0.000455 10.93036 12.22139 7.66035 0.000962 0.003018 0.000854 9.80763 1.11376 11.89265 -0.002838 -0.002827 -0.008093 9.16539 1.89044 0.73201 0.000916 -0.002460 0.002223 13.29019 2.68238 1.66114 -0.001257 -0.005527 -0.001092 0.48796 1.84986 12.83847 0.010817 0.000647 -0.011306 8.98758 4.06147 1.17728 -0.003641 0.002442 -0.002360 7.05787 5.23502 2.20257 -0.010800 0.012185 -0.008722 8.46948 4.15046 6.11599 0.000746 0.001932 0.000650 10.38469 2.91648 5.08096 0.003007 -0.004069 0.002968 7.25716 9.10210 7.18740 -0.003263 -0.001580 -0.000264 3.13526 6.15611 7.12923 -0.007654 0.000459 0.001577 1.11926 10.14581 9.23876 -0.004411 -0.005692 -0.001341 13.42711 12.13991 9.88575 0.002501 -0.000004 -0.000723 3.58785 0.32975 11.49342 -0.003493 -0.011252 0.000131 4.75376 11.67875 10.99285 0.001413 -0.007712 0.003306 13.23770 3.36680 11.17362 -0.009709 0.007791 0.020500 11.51236 3.42278 9.38467 -0.008398 0.004079 -0.003649 1.17131 5.00242 6.87100 0.003887 -0.010911 -0.000500 2.91112 4.39863 8.52295 0.003303 -0.006276 -0.002734 11.82142 7.29778 3.68324 0.001164 -0.004016 0.004588 9.73985 8.41199 8.19170 -0.005406 0.002751 -0.001527 7.79146 10.65164 2.43762 -0.003672 -0.009771 -0.000983 6.36415 12.54915 1.72350 -0.000301 -0.004539 0.001118 7.86749 1.43893 4.99116 0.000065 0.007452 0.004167 9.30506 13.00362 5.71336 0.000674 0.002085 0.007376 4.00938 2.71334 3.03435 0.003594 0.004459 -0.000480 2.83373 3.45748 0.95844 -0.005509 0.001289 0.000051 5.87027 1.53580 11.97559 -0.003051 -0.003203 0.007439 7.06689 0.86751 0.61307 0.013500 -0.008347 0.004633 11.26151 6.62546 10.29390 -0.010433 -0.005462 -0.009410 3.74955 2.87181 12.12788 0.000438 -0.004319 0.007462 ----------------------------------------------------------------------------------- total drift: -0.021843 -0.043833 0.009608 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4364583268 eV energy without entropy= -1428.4839276578 energy(sigma->0) = -1428.45228144 d Force = 0.2882626E-03[ 0.223E-03, 0.354E-03] d Energy = 0.2856145E-03 0.265E-05 d Force = 0.5677266E+00[ 0.568E+00, 0.568E+00] d Ewald = 0.5677264E+00 0.229E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000286 1 .order -0.000288 -0.000354 -0.000223 (g-gl).g = 0.125E-02 g.g = 0.162E-02 gl.gl = 0.238E-02 g(Force) = 0.162E-02 g(Stress)= 0.000E+00 ortho = 0.181E-03 gamma = 0.52479 trial = 0.20664 opt step = 0.55778 (harmonic = 0.55778) maximal distance =0.00114521 next E = -1428.436650 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5145719E-04 (-0.8457390E-02) number of electron 692.0000053 magnetization augmentation part 29.5178731 magnetization free energy = -0.142843651436E+04 energy without entropy= -0.142848390972E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1349871E-03 (-0.1793129E-03) number of electron 692.0000053 magnetization augmentation part 29.5180429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9993 0.9993 free energy = -0.142843664935E+04 energy without entropy= -0.142848412854E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 3) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1077165E-04 (-0.5461239E-05) number of electron 692.0000053 magnetization augmentation part 29.5180754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 0.9998 1.9450 free energy = -0.142843663858E+04 energy without entropy= -0.142848409791E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 4) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.8060451E-06 (-0.2478211E-05) number of electron 692.0000053 magnetization augmentation part 29.5180754 magnetization free energy = -0.142843663777E+04 energy without entropy= -0.142848411077E+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 -57.1051 2 -55.1901 3 -55.2089 4 -57.1278 5 -55.0484 6 -55.2556 7 -55.2715 8 -55.1565 9 -57.1953 10 -57.2176 11 -55.3119 12 -54.3941 13 -54.2746 14 -55.8281 15 -54.3325 16 -54.4466 17 -55.6369 18 -54.2180 19 -54.3136 20 -55.3598 21 -54.3695 22 -54.2060 23 -57.3804 24 -55.4910 25 -55.4858 26 -57.4230 27 -55.3892 28 -55.4964 29 -55.4633 30 -55.3125 31 -57.3605 32 -57.4058 33 -55.2760 34 -54.0797 35 -54.0327 36 -55.3887 37 -53.8408 38 -54.1029 39 -55.5351 40 -54.1017 41 -54.2671 42 -55.2151 43 -54.2304 44 -54.0876 45 -57.2668 46 -55.2940 47 -55.3724 48 -57.2574 49 -55.2399 50 -55.4446 51 -55.2163 52 -55.1639 53 -56.9067 54 -57.4555 55 -55.3362 56 -54.1663 57 -54.2543 58 -55.6619 59 -54.1416 60 -54.2352 61 -55.9385 62 -54.3439 63 -54.5200 64 -55.3620 65 -54.6298 66 -54.4745 67 -57.1728 68 -55.3493 69 -55.3527 70 -57.2417 71 -55.1953 72 -55.2965 73 -55.3426 74 -55.2732 75 -57.2843 76 -57.1337 77 -55.2708 78 -54.1349 79 -54.1865 80 -55.7124 81 -54.0953 82 -54.1489 83 -56.4143 84 -54.9858 85 -54.9804 86 -56.0014 87 -55.1443 88 -54.5824 89 -57.8296 90 -55.5596 91 -55.5669 92 -57.6768 93 -55.3726 94 -55.3998 95 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-37.5807 173 -37.6869 174 -37.9984 175 -37.8354 176 -38.1377 177 -38.2256 178 -37.2368 179 -37.6394 180 -37.3292 181 -37.1639 182 -37.8320 183 -38.0653 184 -38.1470 185 -37.7062 186 -38.2890 187 -38.3240 188 -37.6621 189 -37.6968 190 -37.5554 191 -37.7760 192 -36.8270 193 -36.9965 194 -37.2934 195 -37.5290 196 -39.8219 197 -36.7673 E-fermi : -0.3392 XC(G=0): -7.3936 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9431 2.00000 2 -22.6423 2.00000 3 -22.6331 2.00000 4 -22.5983 2.00000 5 -22.5882 2.00000 6 -22.5366 2.00000 7 -22.5102 2.00000 8 -22.4904 2.00000 9 -22.4169 2.00000 10 -22.3981 2.00000 11 -22.3582 2.00000 12 -22.3535 2.00000 13 -22.3133 2.00000 14 -22.2459 2.00000 15 -22.1820 2.00000 16 -22.0636 2.00000 17 -22.0452 2.00000 18 -21.9322 2.00000 19 -21.8826 2.00000 20 -21.8503 2.00000 21 -21.8425 2.00000 22 -21.8140 2.00000 23 -21.7589 2.00000 24 -21.6980 2.00000 25 -21.4613 2.00000 26 -20.2342 2.00000 27 -19.9138 2.00000 28 -19.8512 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198.60952 E(xc) -2772.87440 -2774.85026 -2772.70533 1.00695 5.74413 4.84223 Local -10786.43192-18359.17807-12107.62109 558.53520 -3292.00050 -1219.57125 n-local -1260.47247 -1259.16916 -1258.28125 -8.15137 -0.10591 -5.04796 augment 137.00240 139.32712 140.77574 -0.39056 2.31254 0.22157 Kinetic 11610.48842 11707.73648 11667.34105 -18.46479 -79.06618 -75.07334 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.1411433 -13.5931919 -16.5305734 1.4270327 -0.7797753 4.1381342 in kB -11.9502742 -8.9543623 -10.8893294 0.9400417 -0.5136682 2.7259494 external PRESSURE = -10.5979887 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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-.223E+02 0.292E+01 -.182E+01 0.485E+01 -.587E-03 0.301E-03 -.510E-03 ----------------------------------------------------------------------------------------------- 0.885E+01 0.542E+01 0.601E+02 -.917E-12 -.522E-12 0.483E-12 -.888E+01 -.544E+01 -.601E+02 0.528E-02 -.157E-01 0.724E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59060 5.98482 11.81457 -0.006413 -0.013412 0.003792 0.29111 6.68025 12.40513 -0.001661 0.001989 0.001679 0.37774 7.95405 11.82546 0.006289 -0.005345 0.004753 12.76573 8.07029 10.79824 -0.003771 -0.014830 0.005145 1.30504 8.89573 12.25593 -0.001810 -0.013356 0.004702 2.12411 8.47817 13.29788 0.004946 0.002392 0.005504 2.05125 7.19511 0.45573 -0.002201 -0.001663 -0.000582 1.13775 6.24483 0.01560 0.012557 0.000975 0.014859 2.90678 7.16404 1.66944 -0.013050 0.002831 -0.012572 3.02428 9.30734 0.73062 -0.004790 -0.013196 -0.003963 3.66713 9.06182 3.09572 -0.015793 -0.014302 0.005733 4.60067 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----------------------------------------------------------------------------------- total drift: -0.023736 -0.044926 0.018941 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4366377731 eV energy without entropy= -1428.4841107741 energy(sigma->0) = -1428.45246211 d Force = 0.1693991E-03[-0.397E-04, 0.378E-03] d Energy = 0.1794463E-03-0.100E-04 d Force = 0.9643885E+00[ 0.964E+00, 0.965E+00] d Ewald = 0.9643872E+00 0.122E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1824218E-03 (-0.3767229E-02) number of electron 692.0000053 magnetization augmentation part 29.5171634 magnetization free energy = -0.142843682100E+04 energy without entropy= -0.142848427015E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.6354718E-04 (-0.8384367E-04) number of electron 692.0000053 magnetization augmentation part 29.5172728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9311 0.9311 free energy = -0.142843688455E+04 energy without entropy= -0.142848436356E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 3) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5487193E-05 (-0.2179919E-05) number of electron 692.0000053 magnetization augmentation part 29.5172728 magnetization free energy = -0.142843687906E+04 energy without entropy= -0.142848435820E+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 -57.1055 2 -55.1908 3 -55.2092 4 -57.1267 5 -55.0483 6 -55.2559 7 -55.2718 8 -55.1573 9 -57.1958 10 -57.2176 11 -55.3124 12 -54.3943 13 -54.2750 14 -55.8278 15 -54.3327 16 -54.4469 17 -55.6367 18 -54.2179 19 -54.3137 20 -55.3599 21 -54.3697 22 -54.2059 23 -57.3804 24 -55.4912 25 -55.4861 26 -57.4232 27 -55.3890 28 -55.4963 29 -55.4632 30 -55.3124 31 -57.3607 32 -57.4062 33 -55.2759 34 -54.0791 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Kinetic 11610.35074 11707.67085 11667.16236 -18.48015 -79.10566 -75.03416 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.2646476 -13.6720063 -16.6172826 1.4284353 -0.7541284 4.0892635 in kB -12.0316313 -9.0062805 -10.9464481 0.9409657 -0.4967736 2.6937564 external PRESSURE = -10.6614533 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59073 5.98453 11.81492 -0.010632 -0.003664 -0.003507 0.29110 6.68000 12.40534 -0.000096 0.002813 0.002637 0.37784 7.95378 11.82556 0.002385 -0.007847 0.001923 12.76585 8.07006 10.79834 -0.008264 -0.012286 -0.002347 1.30499 8.89543 12.25587 0.003317 -0.009320 0.007717 2.12394 8.47801 13.29802 0.005992 0.001859 0.006589 2.05107 7.19497 0.45591 0.000500 0.001835 0.001919 1.13768 6.24466 0.01581 0.012018 0.002758 0.013623 2.90670 7.16404 1.66957 -0.011885 -0.006801 -0.007538 3.02428 9.30709 0.73073 -0.004321 -0.003537 -0.010759 3.66694 9.06171 3.09570 -0.006586 -0.006248 0.005881 4.60071 10.08576 3.23740 -0.002042 0.000552 -0.001179 4.67917 10.80200 4.43255 0.001311 -0.005311 -0.000329 3.81958 10.47154 5.47823 0.008725 0.009582 0.000787 2.88885 9.43390 5.34399 0.000691 -0.001463 -0.005702 2.81308 8.72940 4.15672 -0.003627 0.006043 0.002913 4.46440 12.27341 6.99208 0.001769 0.010317 -0.003203 5.85277 12.37165 7.02123 0.004841 0.004527 -0.000222 6.43712 0.03201 7.58797 0.003676 -0.000047 0.007214 5.62894 1.04347 8.10865 -0.000006 0.005146 -0.000073 4.23603 0.95237 8.03543 -0.002882 -0.002908 0.005819 3.65927 13.29919 7.47354 0.001229 -0.003852 -0.001044 7.18423 2.06844 9.80076 -0.002124 -0.002647 -0.002333 7.30264 3.43799 10.37006 0.002879 0.004886 0.007105 6.34402 4.25098 9.75743 0.002850 0.012156 0.010595 5.65888 3.45436 8.71912 0.006892 -0.009402 -0.000197 6.13630 5.58075 10.10899 0.001523 0.002980 -0.002181 7.00711 6.06364 11.07694 0.002084 -0.002587 -0.000160 7.98681 5.25901 11.66453 -0.010247 -0.011009 -0.006773 8.15950 3.91480 11.35549 0.006055 0.001967 0.009948 8.83995 6.11460 12.51476 0.000002 0.008529 0.001353 7.19868 7.45689 11.55794 -0.007898 -0.002217 -0.002920 9.26259 8.57033 12.48912 -0.004121 0.002022 -0.001449 10.27235 8.51421 0.05205 0.010019 0.007021 -0.001673 11.26717 9.48226 0.06581 -0.000856 -0.007948 0.008331 11.23406 10.52906 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-0.008544 11.92432 1.47397 12.16978 -0.004879 0.004042 0.006269 10.57487 1.48649 12.56854 0.009297 -0.005190 -0.012986 10.21288 1.93075 0.43481 -0.002802 -0.004657 0.001004 11.18680 2.39642 1.31977 -0.011111 -0.002961 -0.000092 12.53129 2.36285 0.94514 0.000624 -0.002906 0.002745 12.90133 1.89161 13.09285 0.007238 -0.002874 -0.010140 9.78830 3.38920 3.06815 0.002511 -0.002557 0.002850 8.84626 4.02676 2.25449 -0.005279 0.005792 -0.015087 7.77186 4.70561 2.83377 -0.001211 0.004601 -0.007482 7.63178 4.75209 4.21832 -0.006036 -0.003104 -0.001169 8.56956 4.09848 5.02981 0.003773 -0.001953 -0.006206 9.63770 3.41586 4.46239 0.002692 -0.002624 0.003069 5.39504 5.38108 5.37138 -0.006842 -0.000396 -0.004564 5.12169 6.52180 6.31764 -0.003015 0.004242 0.002367 6.23221 7.37454 6.30884 -0.000993 0.004290 0.000265 7.17506 6.88547 5.28144 -0.007358 0.005454 -0.002133 6.38198 8.45201 7.17810 -0.002524 -0.000102 -0.005180 5.31336 8.65785 8.03810 0.000536 -0.002994 -0.005141 4.15846 7.87437 7.99763 -0.002430 -0.008661 -0.007992 4.03002 6.77334 7.14829 -0.010682 -0.002894 -0.000690 3.15770 8.49799 8.90766 -0.005551 0.002109 0.003405 5.11646 9.75695 9.01141 -0.007472 0.002148 0.004708 3.05544 10.78942 9.97597 -0.003330 0.005646 0.004578 1.69327 10.94598 9.69827 0.002031 -0.001925 0.000429 1.02514 12.11576 10.04841 -0.001825 -0.003720 -0.002166 1.72973 13.19355 10.59168 -0.001962 0.005540 -0.001216 3.05865 12.99645 10.98057 -0.002300 0.000251 -0.000184 3.71440 11.79824 10.69996 -0.002227 -0.006365 0.000225 1.49421 3.64504 10.00533 0.017529 -0.002474 -0.014773 0.09513 3.06800 10.16236 0.000591 -0.003344 0.024857 12.56784 3.59102 9.17668 -0.003607 0.000285 -0.005860 12.96372 4.29874 8.09346 -0.002694 0.007590 -0.008776 0.90143 4.52385 7.81199 -0.017397 -0.008967 0.004976 1.85921 4.18140 8.70334 0.002417 0.008102 -0.004572 11.07114 5.85587 7.88569 0.005384 0.007169 -0.004665 10.86930 6.98905 6.97865 -0.003958 0.005664 -0.010494 11.51433 6.70961 5.76465 -0.009674 0.002554 0.005802 12.29968 5.46308 5.94532 0.001026 -0.002610 -0.004769 11.38976 7.54140 4.65464 -0.005515 -0.000123 -0.001453 10.63204 8.68671 4.87668 0.002279 -0.007691 -0.001555 10.11045 9.01359 6.13033 0.005305 -0.000434 -0.002941 10.18842 8.17182 7.22727 -0.003115 -0.017248 0.003626 9.33487 10.26282 6.01151 -0.009245 0.003124 0.002553 10.10040 9.67533 3.90307 -0.007719 0.004274 -0.010340 8.61503 11.70109 4.13337 0.013497 -0.006232 0.006606 7.81585 11.58955 2.99189 -0.000598 -0.004556 0.000762 7.02227 12.66173 2.58423 -0.004054 -0.003679 -0.009351 7.03188 0.37792 3.33063 0.008228 0.000269 -0.000446 7.87639 0.50211 4.43898 -0.004246 0.014922 0.002625 8.66915 12.91124 4.83594 -0.002684 0.007746 0.003591 5.58283 1.73574 1.93769 0.006905 -0.006406 -0.016953 4.39478 2.46360 2.04500 -0.000017 0.006562 -0.001374 3.75044 2.87246 0.87984 0.015833 -0.006958 0.008046 4.27110 2.54853 13.02652 -0.003724 -0.001676 0.017062 5.45491 1.81582 12.94397 -0.011793 0.004136 0.005696 6.13066 1.41685 0.69286 0.001710 0.000661 0.003798 12.04729 6.87797 10.90125 0.002768 -0.006858 -0.000289 3.40998 8.48162 1.82292 0.005472 -0.002475 0.003209 6.19291 2.15533 8.78849 -0.000954 0.004758 0.002318 8.39986 7.45082 12.31059 0.002051 0.008274 0.002631 13.40551 13.00963 4.35379 0.007921 0.001146 0.006437 12.28134 1.05546 10.85515 0.008438 0.004455 -0.004394 6.70439 5.63427 4.86193 0.000973 0.009818 0.002641 3.75929 9.66407 9.44650 -0.002229 0.002521 0.005899 12.04138 5.02409 7.28857 -0.005889 0.004083 0.006863 9.31002 10.58237 4.65033 0.016026 -0.017550 0.011028 3.77950 11.10107 6.69716 -0.006611 -0.009839 -0.003708 12.16513 4.86355 12.06303 -0.001609 -0.002067 0.000991 12.52594 8.97242 10.00850 -0.001949 -0.002790 -0.002643 3.10586 6.23490 2.43705 0.002941 0.006569 0.007706 3.33218 10.47988 0.58888 0.002948 0.000432 0.002219 12.26540 11.47118 12.53521 0.010594 0.009650 0.010452 7.76180 1.05228 10.14587 0.004470 -0.005783 0.009956 4.80093 3.82945 7.93147 0.001377 0.001856 -0.004621 9.76257 5.75661 13.22905 -0.002300 0.002825 0.008272 6.48592 8.42583 11.34235 0.003695 0.004342 0.003854 10.93973 2.77526 2.63090 0.001629 -0.004332 -0.007719 11.96547 11.27745 5.00648 -0.004545 -0.004315 -0.003654 1.51913 1.26781 4.53979 0.003665 -0.004763 -0.004653 10.34454 13.32511 10.25768 -0.004891 0.000347 0.001340 2.25883 3.72378 10.97352 -0.007271 0.003075 -0.009580 1.23179 1.01223 10.79634 -0.004014 0.001202 -0.000792 4.69546 4.43191 5.08506 -0.004223 -0.002556 -0.004507 8.17316 7.44147 4.84386 -0.002777 -0.003882 -0.001544 2.01852 8.09780 9.11831 -0.005189 0.000953 0.001682 5.92827 10.59866 9.34841 0.000738 0.005054 0.003941 6.20775 1.45222 3.13909 -0.000226 0.005261 0.007592 10.51365 5.64232 8.96107 0.007491 -0.001822 -0.004004 13.05104 4.90436 5.16560 -0.003332 -0.000928 -0.002679 8.77968 10.87721 6.91920 -0.004519 0.005560 0.008037 10.24279 9.70080 2.69558 0.003948 0.001399 -0.001234 1.34455 9.90321 11.84944 0.001773 0.002277 -0.005514 1.04364 5.25934 0.47244 -0.004542 -0.006926 0.003183 5.24127 10.35243 2.39967 0.000955 -0.000945 -0.002503 5.38847 11.62150 4.52818 0.005914 0.007067 0.005162 2.20637 9.22033 6.16706 -0.002156 0.003646 0.000222 2.07140 7.94010 4.03938 -0.009418 -0.005478 -0.001262 6.49451 11.56302 6.67908 -0.001383 -0.001644 -0.000442 7.52087 0.08745 7.67523 -0.000386 -0.000523 0.004531 3.61419 1.73841 8.45758 0.005702 -0.003819 0.002013 2.58192 13.15652 7.46910 -0.002751 0.002910 -0.000764 5.37570 6.19859 9.63422 0.005413 0.001418 0.002661 8.93813 3.30748 11.81773 -0.008431 0.003950 0.000392 10.29574 7.71031 0.77957 -0.001577 0.004695 -0.000407 12.04831 9.44043 0.82333 -0.002826 0.003744 0.002218 10.14769 11.47457 10.94597 0.003359 0.000705 -0.007359 8.40043 9.73498 10.86594 0.005943 -0.000175 -0.003090 1.26043 11.83905 0.06325 0.006826 -0.004226 -0.003637 1.82614 12.52634 2.38123 0.007274 -0.000238 0.008926 11.09403 13.07089 3.21048 0.001618 -0.001341 -0.000937 10.53041 12.28350 0.93885 0.000304 -0.002199 -0.005622 1.48512 1.83145 7.56738 0.003347 0.001487 -0.000843 10.93077 12.22161 7.66000 -0.007578 -0.003317 -0.000048 9.80770 1.11349 11.89235 0.000323 0.001168 0.001418 9.16568 1.88965 0.73229 -0.000662 0.000348 0.005393 13.29066 2.68139 1.66114 -0.000585 -0.003334 0.000327 0.48822 1.84978 12.83781 0.004766 0.001735 -0.007115 8.98782 4.06161 1.17760 -0.003527 0.000468 0.009588 7.05747 5.23538 2.20196 -0.000322 0.003968 -0.000555 8.46866 4.15092 6.11630 0.000629 0.001811 -0.000374 10.38405 2.91680 5.08196 0.004361 -0.005201 0.004892 7.25672 9.10202 7.18746 -0.004152 -0.001334 0.000191 3.13435 6.15624 7.12932 -0.000213 0.006425 0.002537 1.11903 10.14556 9.23887 -0.004174 -0.000153 0.000366 13.42709 12.13992 9.88579 -0.002368 0.003858 -0.001144 3.58755 0.32898 11.49411 0.000738 -0.002158 0.004036 4.75338 11.67796 10.99354 0.002755 -0.005251 0.004511 13.23753 3.36709 11.17342 -0.000431 -0.000370 -0.005720 11.51204 3.42333 9.38447 -0.000517 0.003402 -0.004240 1.17127 5.00136 6.86983 0.004592 -0.007113 -0.005898 2.91092 4.39831 8.52199 0.007487 -0.006464 -0.002795 11.82141 7.29767 3.68332 0.001429 -0.004592 0.002848 9.73972 8.41136 8.19170 -0.004520 0.004140 -0.004164 7.79107 10.65126 2.43846 -0.002671 -0.003948 0.001266 6.36429 12.54900 1.72399 -0.000919 -0.003200 0.000720 7.86736 1.43942 4.99091 0.001588 0.006566 0.005388 9.30487 13.00444 5.71428 -0.002755 -0.001428 0.000204 4.00992 2.71405 3.03493 0.006000 0.002586 -0.010090 2.83338 3.45764 0.95890 -0.012563 0.005757 -0.000939 5.86972 1.53520 11.97573 -0.002186 -0.003859 0.002410 7.06746 0.86707 0.61323 0.001228 -0.001746 0.003874 11.26123 6.62477 10.29397 0.006317 -0.000766 0.003466 3.74895 2.87161 12.12815 0.000656 -0.003571 0.003946 ----------------------------------------------------------------------------------- total drift: -0.029339 -0.044694 0.011849 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4368790609 eV energy without entropy= -1428.4843582006 energy(sigma->0) = -1428.45270544 d Force = 0.2351212E-03[ 0.181E-03, 0.289E-03] d Energy = 0.2412879E-03-0.617E-05 d Force = 0.1149188E+01[ 0.115E+01, 0.115E+01] d Ewald = 0.1149188E+01-0.529E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000241 1 .order -0.000235 -0.000289 -0.000181 (g-gl).g = 0.174E-02 g.g = 0.153E-02 gl.gl = 0.162E-02 g(Force) = 0.153E-02 g(Stress)= 0.000E+00 ortho =-0.113E-03 gamma = 1.07383 trial = 0.20567 opt step = 0.55182 (harmonic = 0.55182) maximal distance =0.00140860 next E = -1428.437025 (d E = -0.00039) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4417678E-04 (-0.1055092E-01) number of electron 692.0000053 magnetization augmentation part 29.5157737 magnetization free energy = -0.142843684037E+04 energy without entropy= -0.142848428047E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1662394E-03 (-0.2246058E-03) number of electron 692.0000053 magnetization augmentation part 29.5159384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9697 0.9697 free energy = -0.142843700661E+04 energy without entropy= -0.142848448917E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1366894E-04 (-0.6829721E-05) number of electron 692.0000053 magnetization augmentation part 29.5159751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 0.9888 1.9420 free energy = -0.142843699294E+04 energy without entropy= -0.142848448247E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 4) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.4582689E-06 (-0.3875001E-05) number of electron 692.0000053 magnetization augmentation part 29.5159751 magnetization free energy = -0.142843699248E+04 energy without entropy= -0.142848444086E+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 -57.1051 2 -55.1908 3 -55.2097 4 -57.1263 5 -55.0486 6 -55.2564 7 -55.2720 8 -55.1567 9 -57.1965 10 -57.2185 11 -55.3136 12 -54.3955 13 -54.2766 14 -55.8289 15 -54.3340 16 -54.4478 17 -55.6372 18 -54.2187 19 -54.3145 20 -55.3611 21 -54.3706 22 -54.2065 23 -57.3809 24 -55.4921 25 -55.4867 26 -57.4242 27 -55.3896 28 -55.4970 29 -55.4639 30 -55.3132 31 -57.3606 32 -57.4064 33 -55.2768 34 -54.0798 35 -54.0328 36 -55.3908 37 -53.8419 38 -54.1038 39 -55.5371 40 -54.1030 41 -54.2689 42 -55.2165 43 -54.2319 44 -54.0886 45 -57.2661 46 -55.2945 47 -55.3729 48 -57.2584 49 -55.2399 50 -55.4451 51 -55.2171 52 -55.1639 53 -56.9069 54 -57.4568 55 -55.3371 56 -54.1672 57 -54.2550 58 -55.6633 59 -54.1428 60 -54.2367 61 -55.9396 62 -54.3429 63 -54.5199 64 -55.3616 65 -54.6296 66 -54.4744 67 -57.1729 68 -55.3497 69 -55.3530 70 -57.2406 71 -55.1954 72 -55.2971 73 -55.3431 74 -55.2733 75 -57.2837 76 -57.1337 77 -55.2699 78 -54.1347 79 -54.1861 80 -55.7125 81 -54.0944 82 -54.1486 83 -56.4144 84 -54.9886 85 -54.9807 86 -56.0011 87 -55.1446 88 -54.5835 89 -57.8296 90 -55.5574 91 -55.5647 92 -57.6759 93 -55.3711 94 -55.3978 95 -55.3816 96 -55.3619 97 -57.3056 98 -57.2480 99 -55.3985 100 -54.4987 101 -54.3823 102 -55.8121 103 -54.2640 104 -54.4765 105 -55.4083 106 -53.7380 107 -53.8009 108 -53.5995 109 -53.9319 110 -53.9984 111 -70.2296 112 -70.5727 113 -70.8682 114 -70.8281 115 -70.6458 116 -70.5325 117 -70.5522 118 -70.6550 119 -71.1418 120 -70.7528 121 -77.2281 122 -75.8013 123 -75.7716 124 -75.8980 125 -75.9577 126 -76.8213 127 -76.0535 128 -76.1463 129 -76.1063 130 -76.1139 131 -77.2702 132 -76.0435 133 -75.8945 134 -75.4904 135 -75.7176 136 -77.1580 137 -75.8058 138 -75.9779 139 -75.9718 140 -75.8438 141 -77.0740 142 -76.6567 143 -76.4023 144 -76.0204 145 -75.9402 146 -37.9159 147 -38.0667 148 -37.5836 149 -37.5890 150 -37.7159 151 -37.7283 152 -37.4435 153 -37.4630 154 -37.7099 155 -37.6123 156 -38.3661 157 -38.1708 158 -37.2400 159 -37.3742 160 -36.9198 161 -37.2392 162 -37.3006 163 -37.3812 164 -37.5374 165 -37.4014 166 -38.2484 167 -38.0847 168 -37.2047 169 -37.6812 170 -37.3736 171 -37.3993 172 -37.5801 173 -37.6832 174 -37.9956 175 -37.8351 176 -38.1370 177 -38.2253 178 -37.2341 179 -37.6416 180 -37.3325 181 -37.1629 182 -37.8254 183 -38.0654 184 -38.1456 185 -37.7079 186 -38.2891 187 -38.3235 188 -37.6625 189 -37.6985 190 -37.5559 191 -37.7738 192 -36.8266 193 -36.9937 194 -37.2950 195 -37.5249 196 -39.8126 197 -36.7649 E-fermi : -0.3395 XC(G=0): -7.3938 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9480 2.00000 2 -22.6431 2.00000 3 -22.6306 2.00000 4 -22.6000 2.00000 5 -22.5830 2.00000 6 -22.5379 2.00000 7 -22.5052 2.00000 8 -22.4888 2.00000 9 -22.4242 2.00000 10 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4.86161 -0.000142 0.016793 0.010045 3.75912 9.66394 9.44664 -0.005990 0.006646 0.007397 12.04126 5.02397 7.28856 -0.002145 0.002041 0.010917 9.31016 10.58262 4.65048 0.015162 -0.018652 0.007978 3.77920 11.10126 6.69727 -0.001503 -0.012222 -0.015832 12.16499 4.86340 12.06356 -0.005056 -0.017664 0.003776 12.52579 8.97200 10.00834 0.005095 -0.014496 0.012628 3.10595 6.23478 2.43741 -0.000343 0.019356 -0.003211 3.33244 10.47952 0.58842 -0.001485 -0.013557 0.008087 12.26593 11.47142 12.53477 0.010564 0.009192 0.005216 7.76186 1.05231 10.14649 -0.008211 0.013619 0.001452 4.80129 3.82974 7.93115 0.021984 -0.008111 0.015891 9.76219 5.75715 13.22994 0.000112 0.000731 0.005473 6.48597 8.42598 11.34263 -0.000875 0.009066 0.001598 10.93975 2.77491 2.63118 0.005904 -0.004230 -0.002814 11.96545 11.27748 5.00605 0.003469 0.009393 0.001936 1.51967 1.26765 4.53965 -0.000459 -0.005868 -0.003256 10.34442 13.32544 10.25755 0.000726 0.000495 -0.002338 2.25908 3.72405 10.97324 -0.034836 -0.000971 -0.044597 1.23210 1.01217 10.79609 -0.010015 0.007992 -0.000166 4.69492 4.43223 5.08493 -0.013342 -0.016771 -0.007502 8.17274 7.44155 4.84392 -0.017496 -0.011471 0.005175 2.01806 8.09783 9.11864 0.004450 0.003027 -0.001661 5.92803 10.59863 9.34861 -0.004387 -0.002941 -0.001213 6.20827 1.45290 3.13953 -0.007323 0.001337 -0.011699 10.51386 5.64248 8.96122 -0.001528 -0.006325 0.012476 13.05071 4.90420 5.16570 0.013573 -0.012430 -0.018755 8.77981 10.87696 6.91934 -0.003340 0.003164 0.004979 10.24291 9.70098 2.69571 0.005352 0.002809 -0.019577 1.34469 9.90263 11.84900 0.001276 0.000457 -0.004602 1.04370 5.25923 0.47270 -0.005613 -0.014221 0.006523 5.24131 10.35213 2.39958 0.002200 -0.000776 -0.003979 5.38904 11.62142 4.52838 -0.002998 -0.003276 0.002295 2.20623 9.22046 6.16708 -0.000902 0.003892 -0.003156 2.07088 7.94006 4.03914 -0.004244 -0.000377 -0.000153 6.49447 11.56313 6.67937 -0.000423 -0.002937 -0.001086 7.52118 0.08735 7.67577 -0.003832 -0.000797 0.003423 3.61433 1.73865 8.45799 0.006826 -0.006413 0.000469 2.58202 13.15670 7.46925 -0.003241 0.002767 -0.000919 5.37605 6.19881 9.63416 0.005274 0.001020 0.002490 8.93803 3.30756 11.81839 -0.013172 0.008163 -0.002724 10.29585 7.71071 0.77965 -0.001416 0.010315 -0.004211 12.04841 9.44094 0.82298 -0.004497 0.003469 0.001618 10.14817 11.47428 10.94459 0.002866 -0.000644 -0.004886 8.40055 9.73486 10.86510 0.011751 -0.000055 0.002633 1.26108 11.83916 0.06308 0.008066 -0.006085 -0.006873 1.82686 12.52616 2.38144 -0.001338 -0.001317 0.003848 11.09447 13.07094 3.21034 0.004281 -0.003706 -0.006052 10.53110 12.28387 0.93827 -0.002843 -0.003253 -0.007504 1.48527 1.83117 7.56711 0.005807 0.003580 -0.000526 10.93096 12.22171 7.65978 -0.005447 -0.001421 -0.000918 9.80773 1.11332 11.89213 0.002971 0.003714 0.006857 9.16588 1.88914 0.73252 -0.003620 0.002008 0.007481 13.29095 2.68070 1.66112 0.001182 -0.000819 0.003569 0.48845 1.84974 12.83731 0.003322 0.002113 -0.005342 8.98793 4.06172 1.17793 -0.002141 -0.000507 0.006022 7.05717 5.23568 2.20153 0.006044 -0.001023 0.004536 8.46814 4.15124 6.11653 0.001208 0.001387 -0.004599 10.38368 2.91695 5.08266 0.004135 -0.005220 0.005826 7.25639 9.10196 7.18750 -0.005113 -0.001504 0.000357 3.13375 6.15638 7.12940 0.001076 0.007676 0.003008 1.11884 10.14537 9.23894 -0.002584 0.004943 0.002418 13.42708 12.13994 9.88581 -0.007334 0.006201 -0.001650 3.58734 0.32841 11.49458 0.004288 0.005642 0.007341 4.75317 11.67738 10.99403 0.001309 -0.003126 0.004522 13.23737 3.36731 11.17332 0.007070 -0.006258 -0.022599 11.51180 3.42372 9.38430 0.003659 0.002711 -0.004558 1.17131 5.00060 6.86898 0.001774 -0.007737 -0.002124 2.91085 4.39804 8.52135 0.009853 -0.005567 -0.003895 11.82141 7.29755 3.68343 0.001924 -0.005084 0.000176 9.73959 8.41100 8.19165 -0.004307 0.004167 -0.003860 7.79078 10.65095 2.43902 -0.001902 -0.001400 0.002267 6.36440 12.54887 1.72434 -0.005098 -0.002936 -0.004338 7.86730 1.43979 4.99080 0.001875 0.009665 0.007745 9.30474 13.00496 5.71490 -0.005042 -0.003368 -0.004261 4.01034 2.71454 3.03522 0.005870 0.002328 -0.012364 2.83298 3.45784 0.95920 -0.005111 0.001112 -0.002792 5.86935 1.53477 11.97587 -0.002714 -0.003412 -0.000795 7.06792 0.86672 0.61339 -0.010548 0.004908 0.003150 11.26103 6.62430 10.29399 0.020880 0.003854 0.014386 3.74857 2.87144 12.12835 0.002371 -0.004029 0.007366 ----------------------------------------------------------------------------------- total drift: -0.025542 -0.045464 0.011218 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4369924835 eV energy without entropy= -1428.4844408562 energy(sigma->0) = -1428.45280861 d Force = 0.9823265E-04[-0.109E-03, 0.305E-03] d Energy = 0.1134226E-03-0.152E-04 d Force = 0.1933691E+01[ 0.193E+01, 0.193E+01] d Ewald = 0.1933692E+01-0.464E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5453076E-05 (-0.7251294E-03) number of electron 692.0000053 magnetization augmentation part 29.5162761 magnetization free energy = -0.142843698749E+04 energy without entropy= -0.142848447169E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1164496E-04 (-0.1533908E-04) number of electron 692.0000053 magnetization augmentation part 29.5163016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9422 0.9422 free energy = -0.142843699913E+04 energy without entropy= -0.142848446341E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 3) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1259119E-05 (-0.4172268E-06) number of electron 692.0000053 magnetization augmentation part 29.5163016 magnetization free energy = -0.142843699787E+04 energy without entropy= -0.142848446014E+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 -57.1052 2 -55.1908 3 -55.2096 4 -57.1264 5 -55.0486 6 -55.2562 7 -55.2720 8 -55.1570 9 -57.1964 10 -57.2183 11 -55.3137 12 -54.3955 13 -54.2766 14 -55.8290 15 -54.3340 16 -54.4480 17 -55.6374 18 -54.2187 19 -54.3145 20 -55.3610 21 -54.3706 22 -54.2066 23 -57.3809 24 -55.4919 25 -55.4867 26 -57.4240 27 -55.3896 28 -55.4969 29 -55.4639 30 -55.3131 31 -57.3608 32 -57.4064 33 -55.2764 34 -54.0795 35 -54.0325 36 -55.3902 37 -53.8415 38 -54.1035 39 -55.5367 40 -54.1029 41 -54.2686 42 -55.2160 43 -54.2314 44 -54.0882 45 -57.2662 46 -55.2945 47 -55.3730 48 -57.2583 49 -55.2402 50 -55.4452 51 -55.2170 52 -55.1640 53 -56.9069 54 -57.4564 55 -55.3367 56 -54.1668 57 -54.2547 58 -55.6630 59 -54.1424 60 -54.2363 61 -55.9391 62 -54.3427 63 -54.5196 64 -55.3615 65 -54.6295 66 -54.4742 67 -57.1731 68 -55.3497 69 -55.3529 70 -57.2406 71 -55.1952 72 -55.2970 73 -55.3429 74 -55.2734 75 -57.2837 76 -57.1335 77 -55.2699 78 -54.1346 79 -54.1861 80 -55.7124 81 -54.0945 82 -54.1486 83 -56.4142 84 -54.9878 85 -54.9806 86 -56.0012 87 -55.1445 88 -54.5836 89 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167 -38.0852 168 -37.2052 169 -37.6810 170 -37.3733 171 -37.3991 172 -37.5802 173 -37.6836 174 -37.9958 175 -37.8350 176 -38.1373 177 -38.2251 178 -37.2343 179 -37.6410 180 -37.3319 181 -37.1630 182 -37.8268 183 -38.0654 184 -38.1457 185 -37.7076 186 -38.2888 187 -38.3234 188 -37.6626 189 -37.6984 190 -37.5554 191 -37.7738 192 -36.8267 193 -36.9943 194 -37.2950 195 -37.5257 196 -39.8141 197 -36.7657 E-fermi : -0.3395 XC(G=0): -7.3938 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9473 2.00000 2 -22.6430 2.00000 3 -22.6312 2.00000 4 -22.5999 2.00000 5 -22.5839 2.00000 6 -22.5379 2.00000 7 -22.5067 2.00000 8 -22.4889 2.00000 9 -22.4230 2.00000 10 -22.3957 2.00000 11 -22.3560 2.00000 12 -22.3522 2.00000 13 -22.3112 2.00000 14 -22.2498 2.00000 15 -22.1811 2.00000 16 -22.0568 2.00000 17 -22.0462 2.00000 18 -21.9326 2.00000 19 -21.8809 2.00000 20 -21.8469 2.00000 21 -21.8398 2.00000 22 -21.8150 2.00000 23 -21.7577 2.00000 24 -21.6965 2.00000 25 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----------------------------------------------------------------------------------- total drift: -0.026182 -0.038669 0.016794 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4369978746 eV energy without entropy= -1428.4844601417 energy(sigma->0) = -1428.45281863 d Force = 0.1070657E-04[-0.710E-05, 0.285E-04] d Energy = 0.5391033E-05 0.532E-05 d Force =-0.5076323E+00[-0.508E+00,-0.508E+00] d Ewald =-0.5076324E+00 0.579E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2114109E-03 (-0.5896636E-02) number of electron 692.0000053 magnetization augmentation part 29.5158836 magnetization free energy = -0.142843721054E+04 energy without entropy= -0.142848464947E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1055781E-03 (-0.1344895E-03) number of electron 692.0000053 magnetization augmentation part 29.5160295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9372 0.9372 free energy = -0.142843731612E+04 energy without entropy= -0.142848476661E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 3) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.8369068E-05 (-0.3308070E-05) number of electron 692.0000053 magnetization augmentation part 29.5160295 magnetization free energy = -0.142843730775E+04 energy without entropy= -0.142848477361E+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 -57.1053 2 -55.1911 3 -55.2094 4 -57.1264 5 -55.0484 6 -55.2564 7 -55.2724 8 -55.1575 9 -57.1964 10 -57.2178 11 -55.3128 12 -54.3950 13 -54.2762 14 -55.8282 15 -54.3334 16 -54.4477 17 -55.6372 18 -54.2190 19 -54.3147 20 -55.3610 21 -54.3708 22 -54.2069 23 -57.3811 24 -55.4915 25 -55.4860 26 -57.4243 27 -55.3892 28 -55.4967 29 -55.4636 30 -55.3127 31 -57.3603 32 -57.4066 33 -55.2764 34 -54.0791 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Kinetic 11610.09155 11707.57945 11666.84152 -18.47113 -79.15068 -74.97991 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4856590 -13.8006764 -16.7367483 1.4405338 -0.7396690 4.0265142 in kB -12.1772200 -9.0910404 -11.0251448 0.9489354 -0.4872486 2.6524210 external PRESSURE = -10.7644684 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59085 5.98398 11.81554 -0.016047 -0.000659 -0.008993 0.29110 6.67949 12.40585 0.001262 0.000452 0.002902 0.37802 7.95301 11.82575 -0.003905 -0.004535 -0.003285 12.76594 8.06943 10.79840 -0.008754 -0.012918 -0.005208 1.30498 8.89469 12.25586 0.007991 0.000934 0.008469 2.12364 8.47765 13.29843 0.005511 0.002613 0.002332 2.05071 7.19472 0.45639 0.005973 0.003481 0.007078 1.13767 6.24432 0.01646 0.004444 0.002096 0.007326 2.90640 7.16382 1.66987 -0.004494 -0.005804 -0.001142 3.02423 9.30662 0.73076 -0.000734 -0.000031 -0.010991 3.66658 9.06152 3.09573 0.005109 0.002923 0.002575 4.60067 10.08551 3.23726 -0.004393 -0.002516 0.001009 4.67945 10.80180 4.43237 0.007415 0.006942 0.005421 3.81954 10.47190 5.47801 -0.002394 -0.005497 0.000741 2.88851 9.43401 5.34361 0.005126 0.010414 0.006001 2.81257 8.72944 4.15652 -0.010358 -0.001498 0.004212 4.46437 12.27373 6.99203 0.003330 0.001773 -0.001963 5.85283 12.37188 7.02152 0.003882 0.003472 -0.000784 6.43745 0.03211 7.58841 -0.001226 -0.000736 0.008033 5.62918 1.04359 8.10917 -0.003052 0.002027 -0.004241 4.23614 0.95251 8.03589 0.004315 -0.003524 0.004360 3.65940 13.29935 7.47369 -0.002723 0.003436 0.002401 7.18416 2.06851 9.80124 0.005927 0.000187 0.006912 7.30254 3.43829 10.37067 0.006874 0.002223 0.008062 6.34413 4.25134 9.75772 0.005841 -0.001132 0.006431 5.65937 3.45456 8.71911 0.000987 -0.001919 -0.001128 6.13659 5.58098 10.10900 0.002301 0.010544 0.001655 7.00731 6.06390 11.07703 -0.002801 -0.001301 -0.000330 7.98667 5.25929 11.66502 -0.002178 -0.001799 -0.000325 8.15951 3.91522 11.35624 -0.000732 -0.007458 0.003134 8.83976 6.11525 12.51547 -0.000159 0.000943 0.002768 7.19857 7.45710 11.55811 -0.001641 0.000448 -0.000865 9.26266 8.57058 12.48879 0.003787 0.014503 0.000603 10.27255 8.51493 0.05193 -0.000310 -0.002577 -0.004380 11.26725 9.48281 0.06541 0.006200 0.007004 -0.000759 11.23475 10.52963 12.55136 -0.008619 -0.001052 0.000500 10.19321 10.63049 11.62962 0.009882 0.000804 -0.006225 9.20804 9.64946 11.59157 0.006395 -0.001679 -0.006217 12.59558 11.97197 0.38449 0.000135 -0.000242 0.002998 0.46464 12.09965 0.75900 0.008137 0.003351 0.005254 0.78456 12.49568 2.06328 0.004268 0.004388 0.010390 13.22546 12.79720 2.95515 0.002523 -0.006107 0.010493 11.89086 12.77649 2.52660 0.010045 0.004669 0.003437 11.57104 12.35042 1.25431 0.000178 0.007268 0.007425 12.57223 12.31242 5.24753 -0.002854 -0.001709 -0.002930 12.62045 13.02954 6.52646 0.004667 0.001452 -0.005793 0.20358 0.47916 6.46265 -0.004065 -0.002999 -0.001108 0.69025 0.53043 5.04011 0.000508 -0.001957 -0.005334 0.62039 1.17071 7.59650 0.003717 0.001973 -0.000353 13.31893 0.96811 8.74340 -0.003878 -0.005759 0.002819 12.15442 0.20531 8.71671 -0.003153 0.003043 0.000194 11.79291 12.89058 7.62873 -0.003805 0.002199 0.003544 11.45615 0.31370 10.00952 -0.001077 0.000442 -0.002475 0.04750 1.49421 10.15740 0.002987 0.001900 -0.001152 11.92423 1.47391 12.16979 0.006839 0.002708 -0.006921 10.57492 1.48634 12.56852 0.002922 -0.002513 -0.003583 10.21302 1.93058 0.43519 -0.001770 -0.011452 -0.012571 11.18688 2.39603 1.32017 -0.003709 -0.002280 -0.006530 12.53146 2.36252 0.94525 0.002712 -0.009737 -0.010424 12.90166 1.89151 13.09249 -0.002239 0.001253 0.005174 9.78866 3.38908 3.06877 -0.015254 0.005749 -0.007035 8.84634 4.02683 2.25472 -0.003560 0.004085 0.005618 7.77153 4.70590 2.83355 0.003895 0.001949 -0.004176 7.63114 4.75239 4.21829 -0.000699 -0.005437 -0.007312 8.56907 4.09880 5.02990 -0.003841 0.002436 -0.001214 9.63746 3.41596 4.46304 0.004657 -0.002586 -0.004003 5.39410 5.38137 5.37114 -0.004855 -0.000139 -0.003836 5.12085 6.52202 6.31762 -0.005378 0.004063 0.001271 6.23137 7.37483 6.30892 -0.002048 -0.002645 -0.005766 7.17406 6.88579 5.28131 -0.004174 0.003186 -0.000285 6.38131 8.45220 7.17815 0.000430 -0.000414 -0.007486 5.31283 8.65805 8.03806 -0.007141 -0.006670 -0.002520 4.15786 7.87446 7.99754 -0.005716 -0.002502 -0.001280 4.02914 6.77349 7.14836 -0.003541 -0.001891 -0.003480 3.15708 8.49804 8.90789 -0.002472 0.001061 0.002868 5.11611 9.75691 9.01147 -0.008155 0.007029 0.009509 3.05506 10.78946 9.97631 -0.000966 0.000010 -0.000208 1.69293 10.94609 9.69827 0.002394 -0.005440 0.000647 1.02497 12.11601 10.04830 0.001565 -0.007895 -0.002728 1.72983 13.19362 10.59155 -0.004898 0.002212 -0.001833 3.05848 12.99626 10.98083 0.000364 -0.004827 -0.000329 3.71417 11.79803 10.70040 -0.000451 -0.010050 0.000685 1.49453 3.64494 10.00437 0.007855 0.001307 -0.008420 0.09531 3.06778 10.16206 -0.003787 0.002571 0.018341 12.56771 3.59090 9.17621 0.003253 -0.000855 -0.000253 12.96382 4.29882 8.09311 -0.017460 -0.001644 -0.001472 0.90106 4.52341 7.81125 0.001299 -0.002096 -0.005717 1.85918 4.18145 8.70238 0.002211 0.001169 -0.000394 11.07117 5.85583 7.88577 0.001332 0.005807 -0.004302 10.86883 6.98861 6.97824 -0.002161 -0.001553 0.003899 11.51397 6.70915 5.76462 -0.008247 0.004984 -0.006799 12.29945 5.46279 5.94533 -0.003466 -0.000744 -0.003830 11.38934 7.54102 4.65458 -0.000811 -0.004454 -0.000783 10.63175 8.68629 4.87654 -0.001231 0.001887 -0.005846 10.11031 9.01322 6.13012 0.001369 -0.005616 0.008881 10.18817 8.17115 7.22716 -0.008289 -0.000993 -0.005202 9.33476 10.26258 6.01153 -0.003386 0.000161 0.010018 10.10033 9.67560 3.90297 -0.000994 -0.007526 0.001339 8.61521 11.70142 4.13387 0.010189 -0.005483 0.003763 7.81581 11.58946 2.99230 0.000472 0.002616 0.006153 7.02232 12.66183 2.58437 0.004003 -0.001044 0.003439 7.03221 0.37836 3.33072 0.004187 0.000974 -0.000853 7.87645 0.50272 4.43913 0.001367 0.003349 0.003328 8.66910 12.91180 4.83650 -0.000924 0.003270 0.000993 5.58324 1.73599 1.93755 -0.001755 0.002754 0.002542 4.39495 2.46415 2.04511 0.014709 -0.003468 0.000734 3.75033 2.87259 0.88013 -0.004005 0.007718 0.018821 4.27075 2.54861 13.02708 0.000300 -0.007668 -0.002650 5.45435 1.81563 12.94415 -0.000590 -0.000958 0.009327 6.13085 1.41659 0.69289 0.003169 0.000560 -0.000196 12.04756 6.87729 10.90146 -0.004161 -0.010302 -0.003602 3.41019 8.48136 1.82306 -0.001758 -0.006322 -0.004901 6.19324 2.15558 8.78875 -0.001743 -0.000541 0.002290 8.39987 7.45129 12.31091 -0.003199 0.003697 -0.001747 13.40622 13.00929 4.35366 0.005756 0.002834 -0.007370 12.28144 1.05552 10.85477 0.004998 0.000146 -0.005989 6.70350 5.63465 4.86159 -0.001350 0.006785 0.004746 3.75898 9.66396 9.44678 -0.007072 0.005331 0.007163 12.04117 5.02396 7.28869 -0.002142 0.006582 -0.000163 9.31040 10.58249 4.65065 0.006197 -0.005412 0.002885 3.77904 11.10119 6.69715 0.002901 -0.001322 -0.008947 12.16488 4.86316 12.06381 -0.001022 -0.003226 0.001951 12.52577 8.97168 10.00838 0.001390 -0.007276 0.003419 3.10599 6.23492 2.43755 -0.000172 0.006286 0.004714 3.33254 10.47924 0.58832 0.002345 -0.000748 0.003332 12.26628 11.47163 12.53466 0.004711 0.003285 0.000501 7.76183 1.05244 10.14678 -0.002241 0.000411 0.005346 4.80164 3.82978 7.93115 0.006194 -0.001448 -0.000618 9.76203 5.75739 13.23037 -0.003888 0.002364 0.004539 6.48599 8.42615 11.34277 0.000121 0.004650 0.001763 10.93983 2.77472 2.63125 0.000897 -0.001953 0.000302 11.96546 11.27757 5.00589 -0.001890 0.001346 -0.000940 1.51990 1.26751 4.53955 0.002699 -0.004512 -0.003409 10.34437 13.32558 10.25748 0.000484 0.000498 -0.005794 2.25883 3.72416 10.97269 -0.002168 0.002305 -0.009453 1.23212 1.01222 10.79598 -0.006023 0.004812 -0.000747 4.69456 4.43219 5.08479 -0.005000 -0.002296 -0.004304 8.17240 7.44147 4.84399 -0.001286 -0.000197 -0.002207 2.01789 8.09788 9.11877 -0.000119 0.002090 0.000089 5.92790 10.59862 9.34870 -0.001278 0.001398 0.001251 6.20841 1.45322 3.13962 -0.004782 -0.001741 -0.014373 10.51394 5.64248 8.96139 0.007706 -0.000715 -0.005649 13.05069 4.90401 5.16556 -0.001129 -0.002841 -0.004020 8.77982 10.87690 6.91947 -0.004835 0.004465 0.004937 10.24303 9.70108 2.69558 0.002397 0.004546 -0.006379 1.34477 9.90242 11.84877 0.001586 -0.003476 -0.002358 1.04366 5.25904 0.47287 -0.004479 -0.010501 0.006010 5.24134 10.35200 2.39950 0.000099 -0.002326 -0.002013 5.38925 11.62138 4.52849 -0.003089 -0.004009 0.001173 2.20616 9.22056 6.16706 0.000682 0.004938 -0.004906 2.07062 7.94002 4.03905 -0.002923 0.001622 0.000695 6.49445 11.56314 6.67947 -0.000433 -0.002280 -0.000868 7.52126 0.08730 7.67603 -0.003202 -0.000676 0.003609 3.61446 1.73867 8.45815 0.005465 -0.005525 0.001225 2.58202 13.15681 7.46929 -0.002181 0.002593 -0.000911 5.37626 6.19890 9.63417 0.002869 0.003263 0.000678 8.93785 3.30767 11.81862 -0.007610 0.004589 0.000928 10.29587 7.71097 0.77963 -0.001373 0.009587 -0.003454 12.04839 9.44118 0.82287 -0.001793 0.003254 0.004306 10.14839 11.47417 10.94399 0.003285 0.000163 -0.005689 8.40073 9.73482 10.86479 0.011216 -0.000121 0.001747 1.26143 11.83913 0.06294 0.004903 -0.004859 -0.003824 1.82715 12.52609 2.38158 -0.002775 -0.001381 0.003141 11.09469 13.07092 3.21023 0.004468 -0.003456 -0.005700 10.53134 12.28398 0.93796 -0.000781 -0.002528 -0.006122 1.48539 1.83110 7.56699 0.005647 0.003610 -0.000081 10.93095 12.22173 7.65969 -0.001404 0.002220 -0.001121 9.80778 1.11329 11.89212 0.002604 0.003141 0.005695 9.16592 1.88896 0.73269 -0.003074 0.001685 0.006314 13.29107 2.68041 1.66114 0.000444 -0.001109 0.002759 0.48858 1.84975 12.83704 0.000423 0.002141 -0.004362 8.98794 4.06175 1.17814 -0.000991 -0.000471 -0.000377 7.05711 5.23580 2.20141 0.006363 -0.001147 0.004230 8.46795 4.15138 6.11657 0.001038 0.001529 -0.006630 10.38359 2.91694 5.08300 0.003182 -0.004475 0.004866 7.25620 9.10191 7.18752 -0.002936 0.000335 0.000089 3.13352 6.15652 7.12947 -0.003354 0.004402 0.002549 1.11872 10.14534 9.23899 -0.001822 0.005283 0.002614 13.42700 12.14002 9.88579 -0.005859 0.005787 -0.001667 3.58730 0.32824 11.49484 0.003716 0.004810 0.006598 4.75312 11.67711 10.99427 -0.000999 -0.003057 0.003963 13.23737 3.36733 11.17306 0.004260 -0.003594 -0.010640 11.51174 3.42391 9.38418 0.003252 0.002560 -0.004603 1.17136 5.00022 6.86862 -0.000111 -0.008594 -0.000304 2.91094 4.39786 8.52106 0.008535 -0.004824 -0.005506 11.82144 7.29745 3.68347 0.001167 -0.005223 0.000968 9.73948 8.41091 8.19158 -0.003685 0.002682 -0.004674 7.79064 10.65081 2.43925 -0.001769 0.000250 0.002971 6.36439 12.54879 1.72444 -0.006169 -0.002705 -0.005714 7.86729 1.44004 4.99084 0.001610 0.009424 0.007398 9.30463 13.00513 5.71510 -0.004596 -0.002446 -0.003179 4.01057 2.71476 3.03519 0.005950 0.002565 -0.010556 2.83274 3.45794 0.95929 0.002618 -0.003433 -0.001931 5.86917 1.53456 11.97592 -0.005854 -0.001501 0.003850 7.06800 0.86663 0.61349 -0.010354 0.004698 0.001909 11.26117 6.62414 10.29415 0.014676 0.000841 0.009911 3.74844 2.87133 12.12850 0.002137 -0.004017 0.007768 ----------------------------------------------------------------------------------- total drift: -0.030181 -0.044742 0.011764 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4373077536 eV energy without entropy= -1428.4847736120 energy(sigma->0) = -1428.45312971 d Force = 0.3142189E-03[ 0.218E-03, 0.411E-03] d Energy = 0.3098791E-03 0.434E-05 d Force = 0.1087286E+01[ 0.109E+01, 0.109E+01] d Ewald = 0.1087286E+01 0.436E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000310 1 .order -0.000314 -0.000411 -0.000218 (g-gl).g = 0.133E-02 g.g = 0.153E-02 gl.gl = 0.153E-02 g(Force) = 0.153E-02 g(Stress)= 0.000E+00 ortho = 0.782E-04 gamma = 0.86845 trial = 0.25673 opt step = 0.54585 (harmonic = 0.54585) maximal distance =0.00141996 next E = -1428.437435 (d E = -0.00044) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4088412E-05 (-0.7369992E-02) number of electron 692.0000053 magnetization augmentation part 29.5154645 magnetization free energy = -0.142843731203E+04 energy without entropy= -0.142848473212E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1192762E-03 (-0.1594301E-03) number of electron 692.0000053 magnetization augmentation part 29.5156588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0138 1.0138 free energy = -0.142843743131E+04 energy without entropy= -0.142848489393E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 3) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) : 0.8658782E-05 (-0.4692519E-05) number of electron 692.0000053 magnetization augmentation part 29.5156588 magnetization free energy = -0.142843742265E+04 energy without entropy= -0.142848489362E+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 -57.1052 2 -55.1911 3 -55.2092 4 -57.1269 5 -55.0483 6 -55.2563 7 -55.2722 8 -55.1576 9 -57.1956 10 -57.2169 11 -55.3117 12 -54.3943 13 -54.2758 14 -55.8276 15 -54.3327 16 -54.4473 17 -55.6375 18 -54.2198 19 -54.3154 20 -55.3615 21 -54.3716 22 -54.2077 23 -57.3817 24 -55.4910 25 -55.4853 26 -57.4248 27 -55.3886 28 -55.4965 29 -55.4634 30 -55.3121 31 -57.3599 32 -57.4067 33 -55.2770 34 -54.0793 35 -54.0326 36 -55.3915 37 -53.8433 38 -54.1045 39 -55.5366 40 -54.1030 41 -54.2687 42 -55.2153 43 -54.2308 44 -54.0870 45 -57.2661 46 -55.2943 47 -55.3731 48 -57.2582 49 -55.2404 50 -55.4458 51 -55.2178 52 -55.1643 53 -56.9059 54 -57.4543 55 -55.3355 56 -54.1660 57 -54.2540 58 -55.6627 59 -54.1421 60 -54.2357 61 -55.9397 62 -54.3422 63 -54.5200 64 -55.3615 65 -54.6299 66 -54.4752 67 -57.1726 68 -55.3500 69 -55.3524 70 -57.2401 71 -55.1946 72 -55.2966 73 -55.3426 74 -55.2732 75 -57.2845 76 -57.1336 77 -55.2701 78 -54.1353 79 -54.1869 80 -55.7134 81 -54.0949 82 -54.1491 83 -56.4143 84 -54.9843 85 -54.9803 86 -56.0015 87 -55.1448 88 -54.5840 89 -57.8291 90 -55.5579 91 -55.5652 92 -57.6765 93 -55.3710 94 -55.3976 95 -55.3814 96 -55.3617 97 -57.3072 98 -57.2487 99 -55.3987 100 -54.4989 101 -54.3822 102 -55.8115 103 -54.2641 104 -54.4774 105 -55.4069 106 -53.7372 107 -53.8013 108 -53.5995 109 -53.9315 110 -53.9983 111 -70.2305 112 -70.5665 113 -70.8677 114 -70.8280 115 -70.6423 116 -70.5261 117 -70.5511 118 -70.6543 119 -71.1457 120 -70.7570 121 -77.2272 122 -75.7995 123 -75.7734 124 -75.9000 125 -75.9579 126 -76.8257 127 -76.0565 128 -76.1492 129 -76.1049 130 -76.1145 131 -77.2710 132 -76.0451 133 -75.8952 134 -75.4903 135 -75.7238 136 -77.1607 137 -75.8046 138 -75.9786 139 -75.9744 140 -75.8442 141 -77.0732 142 -76.6529 143 -76.4007 144 -76.0216 145 -75.9388 146 -37.9122 147 -38.0666 148 -37.5814 149 -37.5877 150 -37.7130 151 -37.7276 152 -37.4436 153 -37.4646 154 -37.7122 155 -37.6124 156 -38.3684 157 -38.1749 158 -37.2387 159 -37.3758 160 -36.9223 161 -37.2399 162 -37.2984 163 -37.3811 164 -37.5362 165 -37.3983 166 -38.2497 167 -38.0812 168 -37.2047 169 -37.6800 170 -37.3722 171 -37.3982 172 -37.5826 173 -37.6831 174 -37.9937 175 -37.8352 176 -38.1383 177 -38.2298 178 -37.2344 179 -37.6418 180 -37.3324 181 -37.1622 182 -37.8293 183 -38.0641 184 -38.1435 185 -37.7090 186 -38.2880 187 -38.3225 188 -37.6608 189 -37.6998 190 -37.5571 191 -37.7743 192 -36.8269 193 -36.9885 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59079 5.98377 11.81576 -0.016847 -0.014232 -0.002845 0.29112 6.67925 12.40615 -0.000214 -0.004169 0.003277 0.37808 7.95253 11.82584 -0.005189 0.001532 -0.005700 12.76587 8.06905 10.79834 -0.001621 -0.019535 0.004024 1.30505 8.89428 12.25594 0.006503 0.006511 0.004258 2.12354 8.47748 13.29870 0.002857 0.003429 -0.003586 2.05056 7.19463 0.45668 0.007638 0.000775 0.009508 1.13776 6.24418 0.01689 -0.003941 -0.001783 0.000945 2.90617 7.16355 1.67002 0.002338 0.011216 -0.002219 3.02418 9.30644 0.73062 0.002527 -0.011075 -0.000791 3.66642 9.06145 3.09579 0.004770 0.001472 -0.001524 4.60059 10.08532 3.23717 0.000664 0.002558 0.003856 4.67967 10.80174 4.43229 0.005018 0.008274 0.008280 3.81951 10.47209 5.47794 -0.002680 -0.010890 -0.005422 2.88840 9.43414 5.34342 0.002126 0.011258 0.010752 2.81222 8.72946 4.15644 -0.010024 -0.002771 0.004352 4.46439 12.27398 6.99199 0.001803 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6.87684 10.90155 -0.004678 -0.007390 -0.003953 3.41032 8.48118 1.82314 -0.007052 -0.007123 -0.011276 6.19340 2.15576 8.78892 -0.002390 -0.008665 0.000211 8.39988 7.45160 12.31108 -0.006844 -0.000928 -0.004754 13.40667 13.00914 4.35358 0.000516 0.000184 -0.013669 12.28157 1.05559 10.85453 -0.001730 -0.005069 -0.006341 6.70302 5.63496 4.86146 -0.001859 -0.002367 0.001708 3.75878 9.66394 9.44698 -0.009130 0.005553 0.007216 12.04104 5.02390 7.28882 -0.001053 0.011188 -0.011759 9.31072 10.58241 4.65088 -0.004658 0.009044 -0.003709 3.77878 11.10117 6.69705 0.010594 0.010604 -0.004751 12.16471 4.86285 12.06425 0.002767 0.007905 -0.001064 12.52571 8.97120 10.00838 -0.000264 -0.001783 -0.001202 3.10607 6.23505 2.43781 -0.000840 -0.005956 0.010650 3.33273 10.47883 0.58806 0.004239 0.010769 0.001078 12.26684 11.47194 12.53441 -0.002552 -0.004284 -0.007283 7.76181 1.05258 10.14730 0.001170 -0.009012 0.006310 4.80215 3.82992 7.93107 -0.006522 0.002446 -0.012260 9.76174 5.75782 13.23113 -0.006541 0.002810 0.000377 6.48603 8.42638 11.34301 -0.000226 0.001178 0.000704 10.93991 2.77439 2.63141 -0.004233 0.001665 0.005121 11.96546 11.27767 5.00557 -0.005734 -0.004207 -0.001552 1.52031 1.26732 4.53939 0.004193 -0.001865 -0.003320 10.34427 13.32583 10.25736 0.001939 -0.000607 -0.010232 2.25862 3.72436 10.97198 0.026756 0.004328 0.020956 1.23223 1.01227 10.79579 -0.003526 0.003802 -0.000229 4.69400 4.43224 5.08460 0.003304 0.008862 -0.000801 8.17189 7.44140 4.84409 0.013833 0.009960 -0.008434 2.01756 8.09794 9.11901 -0.002224 0.001217 0.000420 5.92768 10.59859 9.34886 0.001154 0.003587 0.001709 6.20872 1.45378 3.13986 -0.004671 -0.008141 -0.024717 10.51410 5.64252 8.96163 0.015252 0.004151 -0.022290 13.05057 4.90376 5.16543 -0.012583 0.005491 0.008352 8.77986 10.87677 6.91965 -0.006568 0.005608 0.003558 10.24319 9.70125 2.69548 -0.000828 0.006588 0.003083 1.34489 9.90200 11.84838 0.001687 -0.008667 0.000764 1.04363 5.25879 0.47314 -0.003574 -0.008694 0.006455 5.24139 10.35177 2.39939 -0.002019 -0.003950 -0.000109 5.38965 11.62131 4.52868 -0.006004 -0.007750 -0.000900 2.20605 9.22071 6.16703 0.002964 0.006172 -0.007817 2.07016 7.93997 4.03887 0.000151 0.005231 0.002095 6.49441 11.56318 6.67967 -0.000403 -0.001735 -0.000788 7.52144 0.08722 7.67647 -0.003527 -0.000532 0.003398 3.61466 1.73876 8.45846 0.004173 -0.005224 0.001559 2.58205 13.15698 7.46938 -0.001060 0.002401 -0.000947 5.37659 6.19908 9.63417 -0.000163 0.005783 -0.001397 8.93761 3.30783 11.81907 -0.002476 0.001624 0.004141 10.29592 7.71139 0.77964 -0.001340 0.010632 -0.003934 12.04840 9.44159 0.82264 0.000541 0.002978 0.007068 10.14878 11.47395 10.94291 0.003391 0.000907 -0.005418 8.40096 9.73473 10.86420 0.012246 -0.000094 0.002820 1.26201 11.83914 0.06273 0.001646 -0.004122 -0.001437 1.82768 12.52595 2.38180 -0.006942 -0.001689 0.000976 11.09507 13.07091 3.21006 0.005574 -0.004022 -0.007017 10.53181 12.28420 0.93744 0.000830 -0.002104 -0.004737 1.48558 1.83093 7.56679 0.006277 0.004414 0.000561 10.93100 12.22177 7.65952 0.003989 0.006960 -0.001531 9.80783 1.11320 11.89204 0.002918 0.003359 0.006134 9.16602 1.88860 0.73295 -0.003257 0.001933 0.005507 13.29129 2.67989 1.66117 -0.000112 -0.000522 0.002741 0.48880 1.84975 12.83659 -0.003485 0.002324 -0.002512 8.98798 4.06183 1.17848 0.000692 -0.000815 -0.008356 7.05695 5.23602 2.20114 0.008706 -0.002906 0.005574 8.46758 4.15163 6.11668 0.001055 0.001513 -0.010410 10.38337 2.91698 5.08358 0.001834 -0.003519 0.003823 7.25590 9.10184 7.18756 -0.000794 0.002248 -0.000052 3.13309 6.15673 7.12957 -0.008273 0.000770 0.002227 1.11854 10.14525 9.23907 -0.000452 0.007245 0.003448 13.42691 12.14011 9.88578 -0.005682 0.006036 -0.001813 3.58720 0.32788 11.49528 0.004117 0.006257 0.006623 4.75299 11.67663 10.99469 -0.004099 -0.002138 0.003174 13.23733 3.36742 11.17273 0.003174 -0.002106 -0.001721 11.51160 3.42423 9.38399 0.003900 0.002143 -0.004583 1.17142 4.99957 6.86796 -0.003127 -0.009443 0.002986 2.91102 4.39758 8.52054 0.007951 -0.003503 -0.007489 11.82147 7.29729 3.68356 0.000511 -0.005456 0.001198 9.73932 8.41071 8.19149 -0.002816 0.001118 -0.005567 7.79041 10.65056 2.43968 -0.001339 0.003336 0.004272 6.36441 12.54865 1.72466 -0.008510 -0.002391 -0.008494 7.86727 1.44043 4.99085 0.001385 0.010138 0.007894 9.30447 13.00547 5.71551 -0.004730 -0.002055 -0.003333 4.01096 2.71514 3.03523 0.005794 0.002591 -0.008976 2.83235 3.45811 0.95948 0.013580 -0.010037 -0.001532 5.86886 1.53421 11.97602 -0.009568 0.001026 0.008481 7.06822 0.86642 0.61365 -0.013543 0.006450 0.000204 11.26127 6.62383 10.29432 0.011887 -0.001256 0.007992 3.74819 2.87115 12.12874 0.002397 -0.004040 0.009112 ----------------------------------------------------------------------------------- total drift: -0.026904 -0.045137 0.002302 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4374226517 eV energy without entropy= -1428.4848936210 energy(sigma->0) = -1428.45324631 d Force = 0.1189466E-03[-0.718E-05, 0.245E-03] d Energy = 0.1148980E-03 0.405E-05 d Force = 0.1224219E+01[ 0.122E+01, 0.122E+01] d Ewald = 0.1224219E+01-0.236E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1754465E-03 (-0.6208214E-02) number of electron 692.0000053 magnetization augmentation part 29.5150363 magnetization free energy = -0.142843760676E+04 energy without entropy= -0.142848501649E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.9461860E-04 (-0.1257753E-03) number of electron 692.0000053 magnetization augmentation part 29.5149904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0095 1.0095 free energy = -0.142843770138E+04 energy without entropy= -0.142848512642E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 3) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.6836199E-05 (-0.3477249E-05) number of electron 692.0000053 magnetization augmentation part 29.5149904 magnetization free energy = -0.142843769454E+04 energy without entropy= -0.142848511461E+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 -57.1060 2 -55.1907 3 -55.2091 4 -57.1271 5 -55.0484 6 -55.2561 7 -55.2722 8 -55.1576 9 -57.1947 10 -57.2161 11 -55.3115 12 -54.3942 13 -54.2759 14 -55.8274 15 -54.3326 16 -54.4475 17 -55.6380 18 -54.2202 19 -54.3159 20 -55.3620 21 -54.3719 22 -54.2081 23 -57.3819 24 -55.4914 25 -55.4858 26 -57.4244 27 -55.3887 28 -55.4966 29 -55.4637 30 -55.3122 31 -57.3600 32 -57.4065 33 -55.2771 34 -54.0795 35 -54.0329 36 -55.3915 37 -53.8440 38 -54.1049 39 -55.5359 40 -54.1026 41 -54.2682 42 -55.2148 43 -54.2303 44 -54.0866 45 -57.2659 46 -55.2945 47 -55.3733 48 -57.2580 49 -55.2406 50 -55.4460 51 -55.2179 52 -55.1644 53 -56.9061 54 -57.4546 55 -55.3355 56 -54.1658 57 -54.2540 58 -55.6626 59 -54.1422 60 -54.2358 61 -55.9399 62 -54.3427 63 -54.5205 64 -55.3623 65 -54.6303 66 -54.4761 67 -57.1730 68 -55.3500 69 -55.3525 70 -57.2393 71 -55.1947 72 -55.2966 73 -55.3427 74 -55.2731 75 -57.2848 76 -57.1336 77 -55.2702 78 -54.1354 79 -54.1872 80 -55.7137 81 -54.0952 82 -54.1491 83 -56.4139 84 -54.9850 85 -54.9799 86 -56.0013 87 -55.1453 88 -54.5849 89 -57.8293 90 -55.5575 91 -55.5650 92 -57.6771 93 -55.3709 94 -55.3981 95 -55.3813 96 -55.3614 97 -57.3073 98 -57.2490 99 -55.3988 100 -54.4991 101 -54.3826 102 -55.8117 103 -54.2643 104 -54.4773 105 -55.4070 106 -53.7368 107 -53.8016 108 -53.5996 109 -53.9314 110 -53.9983 111 -70.2318 112 -70.5659 113 -70.8683 114 -70.8270 115 -70.6423 116 -70.5263 117 -70.5510 118 -70.6547 119 -71.1451 120 -70.7562 121 -77.2265 122 -75.8004 123 -75.7731 124 -75.8990 125 -75.9570 126 -76.8244 127 -76.0566 128 -76.1482 129 -76.1051 130 -76.1143 131 -77.2699 132 -76.0448 133 -75.8950 134 -75.4905 135 -75.7227 136 -77.1618 137 -75.8054 138 -75.9768 139 -75.9746 140 -75.8442 141 -77.0727 142 -76.6539 143 -76.4019 144 -76.0220 145 -75.9389 146 -37.9121 147 -38.0654 148 -37.5802 149 -37.5889 150 -37.7130 151 -37.7283 152 -37.4437 153 -37.4649 154 -37.7125 155 -37.6132 156 -38.3694 157 -38.1762 158 -37.2398 159 -37.3760 160 -36.9226 161 -37.2406 162 -37.2970 163 -37.3812 164 -37.5360 165 -37.3975 166 -38.2498 167 -38.0817 168 -37.2048 169 -37.6791 170 -37.3701 171 -37.3971 172 -37.5812 173 -37.6836 174 -37.9941 175 -37.8349 176 -38.1389 177 -38.2302 178 -37.2353 179 -37.6412 180 -37.3313 181 -37.1626 182 -37.8312 183 -38.0630 184 -38.1446 185 -37.7088 186 -38.2887 187 -38.3229 188 -37.6595 189 -37.6978 190 -37.5563 191 -37.7740 192 -36.8271 193 -36.9912 194 -37.2899 195 -37.5265 196 -39.8188 197 -36.7665 E-fermi : -0.3388 XC(G=0): -7.3940 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9457 2.00000 2 -22.6477 2.00000 3 -22.6269 2.00000 4 -22.5959 2.00000 5 -22.5864 2.00000 6 -22.5368 2.00000 7 -22.5001 2.00000 8 -22.4883 2.00000 9 -22.4195 2.00000 10 -22.3956 2.00000 11 -22.3565 2.00000 12 -22.3525 2.00000 13 -22.3117 2.00000 14 -22.2506 2.00000 15 -22.1815 2.00000 16 -22.0606 2.00000 17 -22.0454 2.00000 18 -21.9314 2.00000 19 -21.8817 2.00000 20 -21.8492 2.00000 21 -21.8410 2.00000 22 -21.8134 2.00000 23 -21.7569 2.00000 24 -21.6969 2.00000 25 -21.4619 2.00000 26 -20.2376 2.00000 27 -19.9152 2.00000 28 -19.8508 2.00000 29 -19.8316 2.00000 30 -19.7311 2.00000 31 -19.6929 2.00000 32 -19.6866 2.00000 33 -19.6603 2.00000 34 -19.6166 2.00000 35 -19.3404 2.00000 36 -18.1214 2.00000 37 -18.0632 2.00000 38 -17.9327 2.00000 39 -17.8969 2.00000 40 -17.7084 2.00000 41 -17.2389 2.00000 42 -17.0905 2.00000 43 -17.0732 2.00000 44 -16.9285 2.00000 45 -16.8585 2.00000 46 -16.8027 2.00000 47 -16.7252 2.00000 48 -16.6475 2.00000 49 -16.5491 2.00000 50 -16.3478 2.00000 51 -15.9759 2.00000 52 -15.9108 2.00000 53 -15.8184 2.00000 54 -15.7092 2.00000 55 -15.5780 2.00000 56 -15.3215 2.00000 57 -15.2308 2.00000 58 -15.2138 2.00000 59 -15.0364 2.00000 60 -14.9640 2.00000 61 -14.9471 2.00000 62 -14.7364 2.00000 63 -14.7032 2.00000 64 -14.6776 2.00000 65 -14.3787 2.00000 66 -14.2886 2.00000 67 -14.2515 2.00000 68 -14.1801 2.00000 69 -14.1513 2.00000 70 -14.1296 2.00000 71 -14.0413 2.00000 72 -13.9896 2.00000 73 -13.9435 2.00000 74 -13.9299 2.00000 75 -13.8815 2.00000 76 -13.8226 2.00000 77 -13.6651 2.00000 78 -13.5886 2.00000 79 -13.4449 2.00000 80 -13.3331 2.00000 81 -12.9967 2.00000 82 -12.8744 2.00000 83 -12.8409 2.00000 84 -12.7473 2.00000 85 -12.6146 2.00000 86 -12.5251 2.00000 87 -12.5127 2.00000 88 -12.4555 2.00000 89 -12.4018 2.00000 90 -12.2408 2.00000 91 -12.1292 2.00000 92 -11.9575 2.00000 93 -11.9294 2.00000 94 -11.6967 2.00000 95 -11.6670 2.00000 96 -11.5726 2.00000 97 -11.4165 2.00000 98 -11.4026 2.00000 99 -11.2703 2.00000 100 -11.1702 2.00000 101 -11.1272 2.00000 102 -11.0243 2.00000 103 -10.9962 2.00000 104 -10.9531 2.00000 105 -10.9322 2.00000 106 -10.8528 2.00000 107 -10.7919 2.00000 108 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-7.5838 2.00000 158 -7.5279 2.00000 159 -7.4845 2.00000 160 -7.3807 2.00000 161 -7.3434 2.00000 162 -7.2989 2.00000 163 -7.2538 2.00000 164 -7.1682 2.00000 165 -7.1504 2.00000 166 -7.1123 2.00000 167 -7.0969 2.00000 168 -7.0755 2.00000 169 -7.0704 2.00000 170 -7.0569 2.00000 171 -7.0056 2.00000 172 -6.9850 2.00000 173 -6.9716 2.00000 174 -6.9607 2.00000 175 -6.9205 2.00000 176 -6.8883 2.00000 177 -6.8682 2.00000 178 -6.8459 2.00000 179 -6.8095 2.00000 180 -6.7754 2.00000 181 -6.7651 2.00000 182 -6.7507 2.00000 183 -6.7001 2.00000 184 -6.6924 2.00000 185 -6.6415 2.00000 186 -6.6372 2.00000 187 -6.6140 2.00000 188 -6.5890 2.00000 189 -6.5387 2.00000 190 -6.5264 2.00000 191 -6.4722 2.00000 192 -6.4317 2.00000 193 -6.4117 2.00000 194 -6.3892 2.00000 195 -6.3528 2.00000 196 -6.3325 2.00000 197 -6.3287 2.00000 198 -6.3100 2.00000 199 -6.2908 2.00000 200 -6.2461 2.00000 201 -6.2266 2.00000 202 -6.1824 2.00000 203 -6.1476 2.00000 204 -6.1337 2.00000 205 -6.1023 2.00000 206 -6.0779 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 904.81754 904.81754 904.81754 Ewald -3828.78627 17.63207 -3052.39918 -203.77769 2228.06519 1101.98197 Hartree 5970.79637 9598.96241 6468.13015 -328.20503 1133.01530 200.62930 E(xc) -2772.79389 -2774.77767 -2772.60663 1.00901 5.74321 4.84179 Local -10779.33626-18348.38402-12113.92087 559.39373 -3290.71072 -1223.56194 n-local -1260.28500 -1259.01029 -1258.17234 -8.15528 -0.10287 -5.05361 augment 137.00895 139.33744 140.76895 -0.38636 2.31056 0.22548 Kinetic 11609.89005 11707.50904 11666.57833 -18.44077 -79.12583 -74.99625 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6885146 -13.9134812 -16.8040496 1.4376125 -0.8051539 4.0667332 in kB -12.3108489 -9.1653493 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000272 1 .order -0.000272 -0.000343 -0.000201 (g-gl).g = 0.165E-02 g.g = 0.148E-02 gl.gl = 0.153E-02 g(Force) = 0.148E-02 g(Stress)= 0.000E+00 ortho =-0.248E-04 gamma = 1.07973 trial = 0.23555 opt step = 0.56964 (harmonic = 0.56964) maximal distance =0.00161035 next E = -1428.437837 (d E = -0.00041) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6182076E-04 (-0.1250880E-01) number of electron 692.0000053 magnetization augmentation part 29.5141867 magnetization free energy = -0.142843763955E+04 energy without entropy= -0.142848497785E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1966177E-03 (-0.2555810E-03) number of electron 692.0000053 magnetization augmentation part 29.5141513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9827 0.9827 free energy = -0.142843783617E+04 energy without entropy= -0.142848517063E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1405813E-04 (-0.6974794E-05) number of electron 692.0000053 magnetization augmentation part 29.5141534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4988 0.9583 2.0393 free energy = -0.142843782211E+04 energy without entropy= -0.142848515560E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 4) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5495021E-06 (-0.3776125E-05) number of electron 692.0000053 magnetization augmentation part 29.5141534 magnetization free energy = -0.142843782266E+04 energy without entropy= -0.142848511648E+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 -57.1066 2 -55.1907 3 -55.2096 4 -57.1284 5 -55.0492 6 -55.2562 7 -55.2723 8 -55.1575 9 -57.1932 10 -57.2155 11 -55.3122 12 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201.26472 E(xc) -2772.77562 -2774.76046 -2772.58239 1.00948 5.74159 4.84302 Local -10777.11890-18344.94371-12116.33724 559.68642 -3289.81634 -1225.13358 n-local -1260.24781 -1258.97547 -1258.16321 -8.15652 -0.10356 -5.04948 augment 137.00842 139.33761 140.76529 -0.38471 2.31251 0.22487 Kinetic 11609.76994 11707.45800 11666.40132 -18.43458 -79.09416 -75.04417 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.8516097 -14.0106644 -16.8282105 1.4224944 -0.8697109 4.0742237 in kB -12.4182860 -9.2293677 -11.0853945 0.9370522 -0.5729123 2.6838490 external PRESSURE = -10.9110161 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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-.223E+02 0.293E+01 -.182E+01 0.485E+01 -.555E-04 0.492E-04 -.918E-04 ----------------------------------------------------------------------------------------------- 0.918E+01 0.549E+01 0.604E+02 0.540E-12 0.224E-12 -.849E-12 -.918E+01 -.550E+01 -.604E+02 -.322E-01 -.298E-01 -.702E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59021 5.98292 11.81615 0.014951 0.004915 0.009958 0.29115 6.67863 12.40686 -0.011957 -0.008018 -0.004178 0.37807 7.95155 11.82588 0.005106 0.010690 0.003596 12.76569 8.06770 10.79831 0.008235 0.000402 0.000956 1.30536 8.89359 12.25624 -0.013660 -0.000927 -0.013469 2.12341 8.47720 13.29917 -0.000240 -0.004374 -0.009078 2.05044 7.19446 0.45755 -0.005479 -0.008902 -0.003193 1.13783 6.24383 0.01783 -0.010605 -0.011983 -0.000355 2.90574 7.16328 1.67028 0.019406 0.006841 0.018474 3.02414 9.30576 0.73032 0.017472 0.012821 0.010223 3.66623 9.06134 3.09589 -0.010803 -0.010351 -0.003207 4.60043 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0.003939 8.83946 6.11637 12.51679 -0.012285 -0.003324 -0.005571 7.19833 7.45750 11.55837 0.008762 0.011152 0.004614 9.26300 8.57178 12.48830 -0.002145 -0.000572 0.000942 10.27282 8.51597 0.05149 0.007194 0.017515 -0.009447 11.26769 9.48412 0.06466 -0.008013 -0.001658 -0.007372 11.23542 10.53046 12.54993 0.007203 0.006613 0.004031 10.19465 10.63076 11.62730 -0.003391 -0.009483 -0.005048 9.20891 9.64959 11.58996 0.020646 0.011681 -0.002585 12.59689 11.97223 0.38353 0.017709 0.007371 0.017794 0.46631 12.09958 0.75858 0.005440 0.000224 0.001593 0.78623 12.49531 2.06320 -0.005585 -0.000327 -0.000624 13.22667 12.79637 2.95475 0.014240 0.000545 0.006134 11.89231 12.77644 2.52597 0.000492 0.002460 -0.000297 11.57247 12.35104 1.25344 -0.001445 0.000774 -0.000193 12.57233 12.31255 5.24668 0.007568 -0.002000 -0.007298 12.62084 13.02995 6.52542 -0.014911 -0.004604 0.010404 0.20380 0.47940 6.46190 0.004133 0.001890 -0.003701 0.69112 0.53035 5.03959 0.002725 -0.006017 -0.012062 0.62083 1.17068 7.59588 0.000072 -0.002305 0.000905 13.31923 0.96790 8.74276 0.010694 0.008084 -0.002028 12.15441 0.20592 8.71595 -0.005092 -0.005230 -0.006729 11.79308 12.89136 7.62802 -0.004573 -0.009104 -0.012784 11.45602 0.31396 10.00829 0.004870 0.013457 0.020635 0.04835 1.49403 10.15662 -0.019014 0.010064 0.008158 11.92449 1.47393 12.16936 0.006155 -0.000606 -0.014455 10.57511 1.48600 12.56838 0.011252 -0.002476 -0.008419 10.21316 1.92972 0.43511 -0.003628 -0.002647 0.006040 11.18687 2.39526 1.32045 0.012406 -0.005316 -0.015582 12.53184 2.36147 0.94485 -0.006141 0.003936 0.021610 12.90209 1.89140 13.09219 0.004889 -0.008427 -0.018326 9.78845 3.38917 3.06939 0.005118 -0.008455 0.003664 8.84633 4.02712 2.25550 -0.001618 0.002606 -0.010941 7.77120 4.70644 2.83300 -0.001343 0.001535 0.015107 7.63007 4.75263 4.21784 -0.002482 0.009236 0.002228 8.56808 4.09945 5.02996 0.007677 -0.006065 -0.009355 9.63730 3.41603 4.46387 -0.012075 0.008982 -0.002638 5.39226 5.38180 5.37056 0.002260 0.008966 0.003734 5.11924 6.52257 6.31767 -0.005723 -0.010566 -0.011086 6.22989 7.37517 6.30875 -0.005826 0.002065 -0.003898 7.17212 6.88641 5.28114 0.022493 0.001771 -0.011247 6.38026 8.45247 7.17786 -0.011654 -0.004219 0.001641 5.31161 8.65805 8.03786 -0.003681 0.007268 0.007702 4.15657 7.87453 7.99739 -0.007208 0.008668 0.010353 4.02757 6.77364 7.14828 0.003124 0.005839 0.000450 3.15600 8.49815 8.90837 0.000442 -0.000763 0.000460 5.11509 9.75715 9.01203 -0.000179 -0.003043 -0.000107 3.05439 10.78946 9.97683 -0.000463 -0.009557 -0.004118 1.69247 10.94599 9.69829 -0.001759 0.000304 0.002928 1.02476 12.11603 10.04798 -0.006702 0.003877 0.000154 1.72975 13.19381 10.59126 0.003230 -0.011846 -0.001242 3.05822 12.99571 10.98125 0.004787 0.003278 0.005458 3.71381 11.79723 10.70116 -0.001515 0.004068 0.005188 1.49518 3.64484 10.00221 -0.015340 0.002898 0.034888 0.09545 3.06756 10.16231 0.009176 0.006433 -0.051006 12.56771 3.59067 9.17549 -0.002113 -0.005423 0.020230 12.96309 4.29882 8.09254 0.011176 -0.007664 -0.003184 0.90063 4.52262 7.80972 0.003343 -0.000749 -0.001176 1.85921 4.18159 8.70073 0.004556 -0.005723 -0.009875 11.07121 5.85601 7.88585 0.005211 0.001156 -0.021957 10.86798 6.98776 6.97781 -0.002967 0.004988 0.003867 11.51299 6.70863 5.76420 0.000768 -0.012942 0.002183 12.29896 5.46220 5.94505 -0.018086 0.012252 0.002636 11.38864 7.54014 4.65441 -0.004971 0.013064 -0.010184 10.63118 8.68576 4.87603 -0.000280 -0.003654 0.009490 10.11013 9.01233 6.13023 -0.009790 0.012045 -0.015158 10.18729 8.17010 7.22671 -0.005398 0.000515 0.005909 9.33446 10.26211 6.01211 0.010305 -0.007495 0.010248 10.10025 9.67560 3.90281 0.007307 -0.009027 -0.002037 8.61597 11.70173 4.13484 -0.006514 0.008982 -0.005013 7.81580 11.58947 2.99333 0.009486 -0.001427 0.010100 7.02262 12.66197 2.58485 -0.001328 0.004541 0.002691 7.03291 0.37913 3.33078 -0.005937 0.005688 -0.002321 7.87664 0.50386 4.43956 0.002754 -0.003047 0.002574 8.66898 12.91277 4.83739 0.004080 -0.015146 -0.006768 5.58383 1.73655 1.93754 0.013085 -0.003295 0.000301 4.39603 2.46483 2.04537 -0.006397 0.007089 0.002692 3.74983 2.87325 0.88150 0.015561 -0.005007 -0.023187 4.27016 2.54837 13.02783 -0.009484 -0.001405 0.026168 5.45349 1.81521 12.94486 0.013435 -0.008519 -0.003144 6.13131 1.41620 0.69292 -0.015365 0.011678 0.010214 12.04778 6.87568 10.90163 0.007605 0.002548 0.006764 3.41041 8.48059 1.82300 -0.005321 0.007585 -0.003380 6.19369 2.15590 8.78929 0.003653 -0.003443 0.008392 8.39970 7.45223 12.31133 0.000597 0.003921 -0.004101 13.40763 13.00884 4.35302 -0.010321 -0.003231 0.005007 12.28180 1.05560 10.85385 -0.005022 -0.003108 0.004354 6.70196 5.63555 4.86125 -0.000104 -0.020317 -0.006745 3.75809 9.66404 9.44760 0.000512 -0.006064 -0.002193 12.04072 5.02410 7.28878 0.004895 0.002159 -0.015507 9.31126 10.58250 4.65128 -0.010977 0.010716 0.000706 3.77850 11.10142 6.69671 0.016704 0.019448 -0.000343 12.16444 4.86241 12.06516 -0.009914 -0.015300 0.000055 12.52556 8.97012 10.00835 0.000889 -0.013783 0.007846 3.10620 6.23516 2.43867 -0.006696 -0.004411 0.001418 3.33324 10.47824 0.58754 -0.001843 -0.006070 0.002894 12.26795 11.47249 12.53368 -0.014576 -0.012432 -0.006869 7.76179 1.05265 10.14857 -0.009869 0.010507 -0.002023 4.80305 3.83027 7.93055 0.013846 -0.006259 0.009554 9.76094 5.75881 13.23274 0.001861 -0.001524 0.002453 6.48610 8.42690 11.34353 -0.004586 0.000435 -0.003226 10.93998 2.77375 2.63189 -0.017464 0.007812 -0.006685 11.96531 11.27778 5.00485 0.003504 0.010543 0.003840 1.52131 1.26684 4.53896 -0.000067 -0.001147 0.000272 10.34413 13.32636 10.25682 0.002918 -0.001555 -0.011141 2.25893 3.72490 10.97105 0.003927 -0.000013 -0.017777 1.23238 1.01247 10.79537 0.002462 -0.000697 0.001757 4.69289 4.43258 5.08417 -0.003726 -0.003247 -0.004105 8.17118 7.44153 4.84406 -0.013177 -0.000898 0.005445 2.01681 8.09810 9.11953 0.003629 0.001778 -0.001678 5.92725 10.59864 9.34924 -0.007775 -0.005251 -0.002781 6.20927 1.45474 3.13968 0.006160 -0.021425 -0.015542 10.51486 5.64273 8.96151 -0.008590 -0.002444 0.019242 13.04997 4.90336 5.16538 0.005146 -0.007526 -0.008836 8.77977 10.87663 6.92015 -0.003283 -0.000099 -0.002231 10.24351 9.70178 2.69534 -0.002848 0.004123 0.007064 1.34520 9.90088 11.84758 0.003152 -0.008388 0.004154 1.04347 5.25802 0.47390 -0.001180 0.001883 0.004082 5.24144 10.35116 2.39914 -0.005870 -0.006194 0.004266 5.39035 11.62095 4.52905 -0.001114 -0.002217 -0.002051 2.20588 9.22119 6.16678 0.001429 0.008263 -0.003342 2.06920 7.94000 4.03854 -0.000905 0.005282 0.004745 6.49432 11.56322 6.68008 0.000419 0.000626 -0.000314 7.52174 0.08703 7.67752 -0.004310 0.000127 0.003578 3.61518 1.73882 8.45916 0.002851 -0.004140 0.002519 2.58207 13.15742 7.46955 -0.002157 0.002712 -0.000316 5.37729 6.19961 9.63411 -0.004954 0.009967 -0.004749 8.93704 3.30821 11.82015 0.006496 -0.005749 0.009025 10.29599 7.71257 0.77955 -0.001850 0.005834 -0.000216 12.04844 9.44256 0.82235 0.001474 0.004744 0.006172 10.14971 11.47352 10.94046 0.005701 -0.000051 -0.002183 8.40179 9.73454 10.86302 0.010034 0.000137 0.000487 1.26329 11.83903 0.06225 -0.002792 -0.002412 0.003349 1.82863 12.52560 2.38229 -0.004365 -0.001757 -0.000005 11.09602 13.07078 3.20951 0.005216 -0.003093 -0.005781 10.53284 12.28462 0.93620 0.004129 -0.000044 0.000156 1.48614 1.83071 7.56636 0.004166 0.003024 0.001016 10.93121 12.22206 7.65911 0.003269 0.007633 -0.002125 9.80804 1.11312 11.89203 -0.000587 0.001263 0.002758 9.16615 1.88790 0.73365 0.001286 0.000999 -0.000484 13.29176 2.67876 1.66130 -0.008211 -0.003198 -0.005582 0.48917 1.84982 12.83556 -0.012385 0.003532 0.004504 8.98810 4.06196 1.17896 0.001295 -0.001900 -0.002019 7.05686 5.23641 2.20072 0.009843 -0.003391 0.003471 8.46682 4.15221 6.11663 -0.000550 0.002293 -0.007752 10.38297 2.91696 5.08493 -0.004226 0.001080 -0.004587 7.25523 9.10176 7.18763 0.001380 0.004219 -0.000817 3.13195 6.15718 7.12984 -0.010512 -0.003094 0.000496 1.11813 10.14525 9.23932 -0.001870 0.003509 0.001167 13.42655 12.14048 9.88572 0.001256 0.004247 -0.001692 3.58709 0.32728 11.49638 -0.000367 0.000454 0.001264 4.75261 11.67556 10.99567 -0.005348 -0.001340 0.002881 13.23733 3.36755 11.17198 0.002030 0.001923 0.016353 11.51142 3.42498 9.38346 0.007012 -0.000568 -0.001504 1.17148 4.99792 6.86664 -0.004118 -0.003783 -0.004422 2.91142 4.39689 8.51923 0.000676 -0.003338 -0.007339 11.82155 7.29682 3.68377 0.001824 -0.007032 -0.004334 9.73891 8.41030 8.19114 -0.004162 0.001256 -0.003597 7.78986 10.65012 2.44071 -0.000100 0.012528 0.009318 6.36422 12.54830 1.72488 0.001355 0.000277 0.004598 7.86725 1.44154 4.99110 0.001810 0.001399 0.003961 9.30400 13.00614 5.71629 -0.002448 -0.001944 -0.001309 4.01194 2.71604 3.03508 0.006420 0.001937 0.002055 2.83190 3.45820 0.95983 0.005939 -0.003705 0.004836 5.86794 1.53347 11.97647 -0.010055 0.001805 0.007024 7.06832 0.86616 0.61399 -0.008912 0.003723 -0.002988 11.26180 6.62314 10.29492 -0.011238 -0.008604 -0.009077 3.74772 2.87066 12.12949 -0.002072 -0.001912 0.000012 ----------------------------------------------------------------------------------- total drift: -0.026034 -0.045524 -0.000192 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4378226640 eV energy without entropy= -1428.4851164796 energy(sigma->0) = -1428.45358727 d Force = 0.1057446E-03[-0.734E-04, 0.285E-03] d Energy = 0.1281246E-03-0.224E-04 d Force = 0.1728783E+01[ 0.173E+01, 0.173E+01] d Ewald = 0.1728783E+01 0.378E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1727375E-03 (-0.6293058E-02) number of electron 692.0000054 magnetization augmentation part 29.5140121 magnetization free energy = -0.142843799485E+04 energy without entropy= -0.142848530294E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1047877E-03 (-0.1335410E-03) number of electron 692.0000054 magnetization augmentation part 29.5140549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9660 0.9660 free energy = -0.142843809964E+04 energy without entropy= -0.142848540710E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 3) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.7642593E-05 (-0.3133506E-05) number of electron 692.0000054 magnetization augmentation part 29.5140549 magnetization free energy = -0.142843809200E+04 energy without entropy= -0.142848540366E+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 -57.1073 2 -55.1906 3 -55.2090 4 -57.1278 5 -55.0484 6 -55.2560 7 -55.2722 8 -55.1580 9 -57.1938 10 -57.2159 11 -55.3122 12 -54.3950 13 -54.2768 14 -55.8280 15 -54.3332 16 -54.4486 17 -55.6388 18 -54.2207 19 -54.3164 20 -55.3623 21 -54.3722 22 -54.2086 23 -57.3828 24 -55.4924 25 -55.4869 26 -57.4243 27 -55.3893 28 -55.4972 29 -55.4645 30 -55.3127 31 -57.3605 32 -57.4064 33 -55.2773 34 -54.0794 35 -54.0328 36 -55.3915 37 -53.8451 38 -54.1053 39 -55.5345 40 -54.1022 41 -54.2674 42 -55.2137 43 -54.2292 44 -54.0858 45 -57.2657 46 -55.2946 47 -55.3732 48 -57.2581 49 -55.2406 50 -55.4459 51 -55.2176 52 -55.1642 53 -56.9061 54 -57.4550 55 -55.3353 56 -54.1653 57 -54.2541 58 -55.6616 59 -54.1423 60 -54.2358 61 -55.9399 62 -54.3427 63 -54.5208 64 -55.3628 65 -54.6306 66 -54.4774 67 -57.1732 68 -55.3504 69 -55.3529 70 -57.2386 71 -55.1950 72 -55.2972 73 -55.3432 74 -55.2734 75 -57.2857 76 -57.1343 77 -55.2705 78 -54.1354 79 -54.1879 80 -55.7142 81 -54.0959 82 -54.1494 83 -56.4143 84 -54.9867 85 -54.9798 86 -56.0013 87 -55.1451 88 -54.5861 89 -57.8289 90 -55.5573 91 -55.5650 92 -57.6774 93 -55.3712 94 -55.3993 95 -55.3819 96 -55.3614 97 -57.3069 98 -57.2490 99 -55.3986 100 -54.4990 101 -54.3832 102 -55.8121 103 -54.2649 104 -54.4770 105 -55.4068 106 -53.7357 107 -53.8014 108 -53.5993 109 -53.9309 110 -53.9979 111 -70.2347 112 -70.5657 113 -70.8676 114 -70.8261 115 -70.6431 116 -70.5273 117 -70.5499 118 -70.6560 119 -71.1456 120 -70.7531 121 -77.2264 122 -75.8017 123 -75.7729 124 -75.8974 125 -75.9566 126 -76.8213 127 -76.0572 128 -76.1469 129 -76.1054 130 -76.1140 131 -77.2660 132 -76.0442 133 -75.8948 134 -75.4902 135 -75.7208 136 -77.1630 137 -75.8062 138 -75.9753 139 -75.9751 140 -75.8447 141 -77.0739 142 -76.6551 143 -76.4030 144 -76.0222 145 -75.9398 146 -37.9126 147 -38.0641 148 -37.5795 149 -37.5905 150 -37.7149 151 -37.7285 152 -37.4437 153 -37.4650 154 -37.7133 155 -37.6137 156 -38.3704 157 -38.1776 158 -37.2403 159 -37.3745 160 -36.9226 161 -37.2416 162 -37.2947 163 -37.3807 164 -37.5354 165 -37.3962 166 -38.2491 167 -38.0833 168 -37.2047 169 -37.6779 170 -37.3681 171 -37.3963 172 -37.5796 173 -37.6848 174 -37.9943 175 -37.8329 176 -38.1389 177 -38.2303 178 -37.2372 179 -37.6404 180 -37.3296 181 -37.1636 182 -37.8325 183 -38.0629 184 -38.1466 185 -37.7088 186 -38.2904 187 -38.3245 188 -37.6577 189 -37.6938 190 -37.5542 191 -37.7732 192 -36.8281 193 -36.9947 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59012 5.98263 11.81639 0.014861 -0.000356 0.012042 0.29105 6.67832 12.40710 -0.008844 -0.005159 -0.002582 0.37811 7.95125 11.82593 0.002472 0.004112 0.005210 12.76569 8.06717 10.79831 0.012796 0.003248 0.004239 1.30537 8.89330 12.25624 -0.012079 -0.003909 -0.012494 2.12336 8.47705 13.29928 -0.000369 -0.007270 -0.008091 2.05035 7.19431 0.45787 -0.007522 -0.008416 -0.004820 1.13777 6.24359 0.01820 -0.013134 -0.010916 -0.001571 2.90574 7.16324 1.67055 0.016969 0.004057 0.016080 3.02428 9.30560 0.73029 0.012672 0.006213 0.006378 3.66606 9.06121 3.09590 -0.003499 -0.001257 -0.002436 4.60049 10.08502 3.23716 0.006456 0.005295 0.007071 4.68037 10.80176 4.43239 -0.010443 -0.009906 -0.002486 3.81942 10.47225 5.47746 0.007375 0.001639 0.001947 2.88804 9.43486 5.34324 -0.007063 -0.005878 -0.005401 2.81090 8.72954 4.15641 0.010735 0.010602 -0.002482 4.46447 12.27437 6.99179 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12.04789 6.87524 10.90173 0.006290 -0.000571 0.007234 3.41039 8.48043 1.82291 -0.001059 0.009954 0.006007 6.19383 2.15593 8.78951 0.005030 0.000458 0.010705 8.39964 7.45252 12.31139 0.004026 0.006279 -0.002728 13.40793 13.00870 4.35285 -0.007328 -0.002476 0.007596 12.28185 1.05558 10.85361 -0.001929 0.000821 0.007112 6.70153 5.63561 4.86110 -0.001099 -0.016583 -0.005697 3.75782 9.66403 9.44783 0.002150 -0.009138 -0.003654 12.04064 5.02420 7.28863 0.005739 -0.001730 -0.010600 9.31138 10.58263 4.65144 -0.006861 0.003967 0.003986 3.77854 11.10169 6.69657 0.013543 0.013867 -0.003761 12.16424 4.86210 12.06552 -0.008073 -0.008989 0.000295 12.52551 8.96957 10.00841 -0.000708 -0.011648 0.003227 3.10620 6.23517 2.43903 -0.006518 -0.002519 0.002526 3.33343 10.47795 0.58736 0.002223 0.000590 0.001974 12.26827 11.47259 12.53332 -0.010845 -0.007723 0.000137 7.76170 1.05276 10.14905 -0.006437 0.006169 0.002559 4.80353 3.83036 7.93042 0.012474 -0.003208 0.006358 9.76064 5.75919 13.23340 -0.004026 0.000745 0.000929 6.48609 8.42711 11.34372 -0.004801 0.001216 -0.003048 10.93986 2.77356 2.63203 -0.014619 0.005168 -0.009989 11.96529 11.27791 5.00459 0.003173 0.009158 0.001631 1.52171 1.26665 4.53880 0.000839 -0.003238 -0.000708 10.34409 13.32655 10.25651 0.001904 -0.000088 -0.009386 2.25908 3.72511 10.97053 0.002688 -0.000941 -0.016573 1.23246 1.01254 10.79522 0.002491 -0.001783 0.001527 4.69242 4.43269 5.08396 -0.003570 0.001732 -0.003775 8.17078 7.44157 4.84410 -0.006391 0.004262 0.001574 2.01653 8.09817 9.11973 0.003492 0.001921 -0.000994 5.92701 10.59862 9.34937 -0.008069 -0.004123 -0.001447 6.20954 1.45494 3.13948 0.008120 -0.018425 -0.009783 10.51508 5.64279 8.96164 -0.005129 -0.000945 0.013269 13.04977 4.90314 5.16528 -0.000305 -0.004520 -0.005645 8.77971 10.87657 6.92033 -0.000759 -0.004147 -0.001985 10.24361 9.70203 2.69535 -0.001123 0.003092 0.003345 1.34535 9.90036 11.84730 0.003374 -0.004719 0.003193 1.04339 5.25773 0.47423 -0.000889 0.003227 0.004218 5.24140 10.35086 2.39908 -0.004497 -0.005060 0.004182 5.39061 11.62079 4.52917 -0.002085 -0.003365 -0.002314 2.20582 9.22146 6.16664 -0.001509 0.007815 0.000049 2.06881 7.94006 4.03846 0.001196 0.008276 0.005933 6.49429 11.56324 6.68024 0.001053 0.000819 -0.000296 7.52182 0.08695 7.67796 -0.005124 0.000017 0.003722 3.61541 1.73881 8.45946 0.001855 -0.003312 0.003255 2.58207 13.15762 7.46961 -0.000994 0.002812 -0.000065 5.37753 6.19991 9.63405 -0.003143 0.007892 -0.004206 8.93687 3.30831 11.82066 0.005152 -0.004833 0.008471 10.29601 7.71309 0.77951 -0.001567 0.006800 -0.001107 12.04846 9.44299 0.82228 -0.001080 0.005293 0.002916 10.15013 11.47335 10.93947 0.006687 -0.002133 -0.000529 8.40221 9.73447 10.86255 0.010590 0.000613 -0.000231 1.26378 11.83897 0.06209 -0.002912 -0.001991 0.004501 1.82897 12.52545 2.38249 -0.003590 -0.001959 -0.000730 11.09645 13.07070 3.20924 0.003284 -0.001683 -0.003284 10.53329 12.28479 0.93571 0.003764 0.000703 0.000952 1.48640 1.83065 7.56620 0.002152 0.001310 0.001109 10.93133 12.22225 7.65893 -0.000715 0.004737 -0.002703 9.80811 1.11309 11.89206 -0.001404 0.000156 0.000877 9.16622 1.88763 0.73393 0.001642 0.000339 -0.002046 13.29187 2.67828 1.66130 -0.007651 -0.002597 -0.004494 0.48920 1.84988 12.83519 -0.009713 0.003424 0.005261 8.98815 4.06199 1.17914 0.001397 -0.001722 -0.001693 7.05691 5.23653 2.20059 0.009258 -0.002832 0.002804 8.46652 4.15245 6.11654 -0.000677 0.002126 -0.007047 10.38277 2.91696 5.08543 -0.007904 0.003811 -0.008397 7.25497 9.10176 7.18765 -0.001002 0.002751 -0.001240 3.13141 6.15733 7.12996 -0.007400 -0.001484 0.000011 1.11795 10.14528 9.23943 -0.002742 0.001754 0.000185 13.42642 12.14067 9.88567 0.001988 0.003772 -0.001974 3.58704 0.32705 11.49683 -0.001351 -0.000521 0.000278 4.75241 11.67513 10.99608 -0.004600 -0.001287 0.003434 13.23735 3.36762 11.17183 0.004804 0.000281 0.010167 11.51140 3.42528 9.38324 0.004934 -0.002585 0.001457 1.17146 4.99723 6.86608 -0.004247 -0.001902 -0.007698 2.91158 4.39658 8.51864 -0.001630 -0.003706 -0.007437 11.82160 7.29657 3.68381 0.001424 -0.006476 -0.006396 9.73871 8.41015 8.19097 -0.005739 0.001619 -0.000738 7.78965 10.65006 2.44121 0.000689 0.012621 0.010027 6.36416 12.54816 1.72501 0.004585 0.001071 0.008830 7.86726 1.44199 4.99123 0.002430 -0.003412 0.002025 9.30379 13.00639 5.71659 -0.001591 -0.002723 -0.001098 4.01239 2.71641 3.03504 0.005618 0.002712 0.007053 2.83177 3.45820 0.96002 0.005187 -0.002390 0.005920 5.86748 1.53319 11.97670 -0.007605 0.000193 0.002014 7.06828 0.86609 0.61410 -0.009056 0.003877 -0.003133 11.26192 6.62278 10.29508 -0.012956 -0.009655 -0.010440 3.74752 2.87045 12.12979 -0.002307 -0.002428 0.000977 ----------------------------------------------------------------------------------- total drift: -0.038155 -0.046295 -0.004128 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4380919970 eV energy without entropy= -1428.4854036592 energy(sigma->0) = -1428.45386255 d Force = 0.2554413E-03[ 0.220E-03, 0.291E-03] d Energy = 0.2693330E-03-0.139E-04 d Force = 0.7140232E+00[ 0.714E+00, 0.714E+00] d Ewald = 0.7140233E+00-0.161E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000269 1 .order -0.000255 -0.000291 -0.000220 (g-gl).g = 0.183E-02 g.g = 0.186E-02 gl.gl = 0.148E-02 g(Force) = 0.186E-02 g(Stress)= 0.000E+00 ortho =-0.220E-03 gamma = 1.23756 trial = 0.18344 opt step = 0.73378 (harmonic = 0.75732) maximal distance =0.00265402 next E = -1428.438423 (d E = -0.00060) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6699441E-03 (-0.5613026E-01) number of electron 692.0000056 magnetization augmentation part 29.5136538 magnetization free energy = -0.142843742970E+04 energy without entropy= -0.142848473521E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.8950686E-03 (-0.1160433E-02) number of electron 692.0000056 magnetization augmentation part 29.5137681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9890 0.9890 free energy = -0.142843832476E+04 energy without entropy= -0.142848568432E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.6476324E-04 (-0.3023002E-04) number of electron 692.0000056 magnetization augmentation part 29.5137385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4958 0.9753 2.0164 free energy = -0.142843826000E+04 energy without entropy= -0.142848563686E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 4) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.4650501E-06 (-0.1645602E-04) number of electron 692.0000056 magnetization augmentation part 29.5136405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3942 2.2951 0.9438 0.9438 free energy = -0.142843826047E+04 energy without entropy= -0.142848559345E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.7343260E-06 (-0.2565174E-05) number of electron 692.0000056 magnetization augmentation part 29.5136405 magnetization free energy = -0.142843825973E+04 energy without entropy= -0.142848564189E+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 -57.1067 2 -55.1904 3 -55.2087 4 -57.1278 5 -55.0482 6 -55.2559 7 -55.2718 8 -55.1576 9 -57.1930 10 -57.2171 11 -55.3137 12 -54.3967 13 -54.2781 14 -55.8291 15 -54.3342 16 -54.4503 17 -55.6382 18 -54.2193 19 -54.3148 20 -55.3604 21 -54.3705 22 -54.2073 23 -57.3823 24 -55.4928 25 -55.4877 26 -57.4233 27 -55.3900 28 -55.4979 29 -55.4655 30 -55.3135 31 -57.3605 32 -57.4053 33 -55.2771 34 -54.0792 35 -54.0325 36 -55.3914 37 -53.8450 38 -54.1051 39 -55.5348 40 -54.1034 41 -54.2678 42 -55.2144 43 -54.2300 44 -54.0877 45 -57.2659 46 -55.2940 47 -55.3726 48 -57.2582 49 -55.2398 50 -55.4452 51 -55.2169 52 -55.1631 53 -56.9064 54 -57.4564 55 -55.3361 56 -54.1658 57 -54.2551 58 -55.6610 59 -54.1433 60 -54.2368 61 -55.9387 62 -54.3410 63 -54.5192 64 -55.3615 65 -54.6294 66 -54.4773 67 -57.1722 68 -55.3507 69 -55.3532 70 -57.2392 71 -55.1960 72 -55.2978 73 -55.3434 74 -55.2735 75 -57.2850 76 -57.1346 77 -55.2699 78 -54.1346 79 -54.1877 80 -55.7140 81 -54.0964 82 -54.1491 83 -56.4157 84 -54.9900 85 -54.9801 86 -56.0018 87 -55.1427 88 -54.5851 89 -57.8286 90 -55.5589 91 -55.5669 92 -57.6772 93 -55.3734 94 -55.4023 95 -55.3844 96 -55.3631 97 -57.3069 98 -57.2503 99 -55.3986 100 -54.4997 101 -54.3849 102 -55.8140 103 -54.2659 104 -54.4767 105 -55.4076 106 -53.7350 107 -53.8014 108 -53.6002 109 -53.9311 110 -53.9979 111 -70.2359 112 -70.5672 113 -70.8639 114 -70.8256 115 -70.6452 116 -70.5307 117 -70.5479 118 -70.6561 119 -71.1477 120 -70.7488 121 -77.2271 122 -75.8004 123 -75.7725 124 -75.8967 125 -75.9588 126 -76.8176 127 -76.0585 128 -76.1466 129 -76.1039 130 -76.1130 131 -77.2604 132 -76.0439 133 -75.8953 134 -75.4891 135 -75.7211 136 -77.1623 137 -75.8047 138 -75.9779 139 -75.9749 140 -75.8449 141 -77.0786 142 -76.6532 143 -76.4009 144 -76.0228 145 -75.9434 146 -37.9156 147 -38.0624 148 -37.5811 149 -37.5906 150 -37.7191 151 -37.7265 152 -37.4428 153 -37.4629 154 -37.7127 155 -37.6120 156 -38.3689 157 -38.1755 158 -37.2397 159 -37.3709 160 -36.9201 161 -37.2413 162 -37.2944 163 -37.3804 164 -37.5380 165 -37.3987 166 -38.2454 167 -38.0866 168 -37.2047 169 -37.6789 170 -37.3696 171 -37.3981 172 -37.5774 173 -37.6845 174 -37.9927 175 -37.8282 176 -38.1378 177 -38.2263 178 -37.2385 179 -37.6401 180 -37.3288 181 -37.1645 182 -37.8301 183 -38.0653 184 -38.1460 185 -37.7072 186 -38.2936 187 -38.3287 188 -37.6582 189 -37.6906 190 -37.5501 191 -37.7715 192 -36.8304 193 -36.9977 194 -37.2967 195 -37.5272 196 -39.8273 197 -36.7655 E-fermi : -0.3384 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9471 2.00000 2 -22.6481 2.00000 3 -22.6263 2.00000 4 -22.5847 2.00000 5 -22.5772 2.00000 6 -22.5352 2.00000 7 -22.5110 2.00000 8 -22.4871 2.00000 9 -22.4181 2.00000 10 -22.3953 2.00000 11 -22.3567 2.00000 12 -22.3540 2.00000 13 -22.3128 2.00000 14 -22.2367 2.00000 15 -22.1830 2.00000 16 -22.0616 2.00000 17 -22.0436 2.00000 18 -21.9333 2.00000 19 -21.8814 2.00000 20 -21.8496 2.00000 21 -21.8411 2.00000 22 -21.8134 2.00000 23 -21.7567 2.00000 24 -21.6970 2.00000 25 -21.4552 2.00000 26 -20.2403 2.00000 27 -19.9106 2.00000 28 -19.8478 2.00000 29 -19.8249 2.00000 30 -19.7338 2.00000 31 -19.6964 2.00000 32 -19.6891 2.00000 33 -19.6579 2.00000 34 -19.6175 2.00000 35 -19.3458 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4382597317 eV energy without entropy= -1428.4856418905 energy(sigma->0) = -1428.45405378 d Force = 0.1440239E-03[-0.373E-03, 0.661E-03] d Energy = 0.1677346E-03-0.237E-04 d Force = 0.2143524E+01[ 0.214E+01, 0.214E+01] d Ewald = 0.2143525E+01-0.111E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5353858E-04 (-0.7308179E-02) number of electron 692.0000055 magnetization augmentation part 29.5138326 magnetization free energy = -0.142843820693E+04 energy without entropy= -0.142848556944E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1140725E-03 (-0.1513444E-03) number of electron 692.0000055 magnetization augmentation part 29.5138308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9657 0.9657 free energy = -0.142843832100E+04 energy without entropy= -0.142848567896E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 3) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.9674688E-05 (-0.3940039E-05) number of electron 692.0000055 magnetization augmentation part 29.5138308 magnetization free energy = -0.142843831133E+04 energy without entropy= -0.142848565368E+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 -57.1066 2 -55.1904 3 -55.2088 4 -57.1280 5 -55.0485 6 -55.2559 7 -55.2719 8 -55.1574 9 -57.1932 10 -57.2168 11 -55.3135 12 -54.3964 13 -54.2779 14 -55.8289 15 -54.3342 16 -54.4499 17 -55.6383 18 -54.2198 19 -54.3153 20 -55.3613 21 -54.3711 22 -54.2078 23 -57.3822 24 -55.4924 25 -55.4871 26 -57.4237 27 -55.3897 28 -55.4976 29 -55.4652 30 -55.3131 31 -57.3605 32 -57.4055 33 -55.2771 34 -54.0794 35 -54.0329 36 -55.3917 37 -53.8448 38 -54.1051 39 -55.5351 40 -54.1028 41 -54.2675 42 -55.2142 43 -54.2300 44 -54.0874 45 -57.2659 46 -55.2944 47 -55.3730 48 -57.2580 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 10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.303 0.005 -0.003 8.418 -0.008 0.004 -0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004 -0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393 0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004 0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011 0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564 total augmentation occupancy for first ion, spin component: 1 9.124 -4.357 -0.450 -0.027 -0.316 -0.105 -0.003 -0.070 -4.357 2.232 0.284 0.049 0.242 0.067 0.002 0.046 -0.450 0.284 1.883 -0.203 0.247 0.203 -0.039 0.035 -0.027 0.049 -0.203 1.397 0.206 -0.040 0.118 0.027 -0.316 0.242 0.247 0.206 1.532 0.035 0.027 0.131 -0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006 -0.003 0.002 -0.039 0.118 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 904.81754 904.81754 904.81754 Ewald -3832.01668 12.33637 -3047.68615 -203.69442 2226.31013 1104.35562 Hartree 5968.61874 9595.02697 6470.63577 -328.55242 1132.40534 202.36362 E(xc) -2772.76248 -2774.74853 -2772.56045 1.01170 5.73961 4.84445 Local -10774.07524-18339.31158-12120.94558 559.68403 -3288.51560 -1227.61052 n-local -1260.22062 -1258.95562 -1258.17088 -8.15809 -0.09545 -5.05832 augment 137.00753 139.33902 140.77278 -0.38570 2.31406 0.22190 Kinetic 11609.62478 11707.41424 11666.31255 -18.48271 -79.10353 -75.05937 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.0064359 -14.0815788 -16.8244101 1.4223795 -0.9454345 4.0573774 in kB -12.5202760 -9.2760817 -11.0828910 0.9369765 -0.6227944 2.6727517 external PRESSURE = -10.9597496 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.58993 5.98207 11.81686 0.016307 -0.011712 0.017619 0.29088 6.67771 12.40757 -0.002077 0.001281 -0.000617 0.37819 7.95069 11.82602 -0.002161 -0.007875 0.009032 12.76569 8.06614 10.79831 0.020597 0.009054 0.010321 1.30538 8.89275 12.25624 -0.010578 -0.009467 -0.010255 2.12326 8.47676 13.29949 -0.000364 -0.014226 -0.006667 2.05017 7.19403 0.45848 -0.010142 -0.007331 -0.010163 1.13765 6.24312 0.01891 -0.015690 -0.007422 -0.006737 2.90574 7.16315 1.67107 0.012509 -0.002934 0.009339 3.02455 9.30530 0.73023 0.002823 -0.006326 0.000737 3.66573 9.06095 3.09591 0.011036 0.016821 -0.001124 4.60060 10.08506 3.23730 -0.009719 -0.017883 -0.002155 4.68058 10.80161 4.43242 -0.002416 -0.001766 -0.006398 3.81953 10.47237 5.47714 -0.004433 -0.001716 0.016971 2.88770 9.43512 5.34309 0.003748 0.004224 -0.006178 2.81034 8.72977 4.15642 0.009192 0.001462 -0.011650 4.46445 12.27453 6.99170 0.005837 0.010824 0.007194 5.85324 12.37272 7.02226 -0.010005 -0.005480 0.000826 6.43809 0.03227 7.59059 0.000806 -0.009930 -0.006890 5.62983 1.04410 8.11024 0.006183 0.000817 0.008867 4.23693 0.95250 8.03760 -0.000159 0.000315 -0.004368 3.65955 13.30015 7.47442 0.005262 -0.006705 -0.002604 7.18475 2.06914 9.80374 -0.012559 -0.001063 -0.007406 7.30283 3.43894 10.37288 -0.003616 0.004067 -0.003110 6.34507 4.25211 9.75903 -0.000976 0.002683 -0.006625 5.66112 3.45530 8.71943 -0.000069 -0.006350 0.000894 6.13774 5.58233 10.10913 0.001071 -0.007219 0.000602 7.00764 6.06492 11.07762 0.007302 0.002916 0.011112 7.98660 5.26031 11.66688 -0.005527 0.007055 -0.002097 8.15906 3.91598 11.35867 0.000392 0.007617 0.010342 8.83889 6.11713 12.51772 0.009556 -0.001423 0.011030 7.19838 7.45817 11.55871 0.006791 0.010843 0.003060 9.26329 8.57291 12.48796 -0.006866 -0.012155 -0.005193 10.27317 8.51719 0.05083 0.001506 0.008151 0.000829 11.26789 9.48529 0.06379 0.006280 -0.004435 0.009758 11.23603 10.53124 12.54894 0.009332 0.009934 -0.005682 10.19581 10.63071 11.62529 0.008638 0.008379 -0.005037 9.21024 9.65000 11.58857 0.001645 -0.004907 -0.002679 12.59849 11.97267 0.38336 -0.000524 -0.003279 -0.006817 0.46788 12.09954 0.75831 0.001646 0.000314 0.000690 0.78744 12.49504 2.06319 0.000208 -0.003522 -0.002067 13.22809 12.79569 2.95482 -0.006030 0.002685 -0.016581 11.89353 12.77650 2.52545 0.010210 -0.001200 -0.000753 11.57352 12.35162 1.25284 0.013210 -0.003359 -0.004816 12.57267 12.31268 5.24579 0.002823 -0.000937 0.010517 12.62076 13.03016 6.52486 0.002581 0.002546 -0.011605 0.20406 0.47962 6.46118 -0.002407 -0.004521 -0.001566 0.69186 0.53007 5.03879 0.002648 -0.005124 0.001883 0.62120 1.17061 7.59540 0.009618 0.003212 -0.004166 13.31978 0.96793 8.74228 -0.012221 -0.001703 -0.002255 12.15421 0.20624 8.71509 0.013860 0.008870 0.007219 11.79301 12.89170 7.62713 -0.000915 -0.001238 -0.000893 11.45606 0.31460 10.00801 -0.000601 -0.000613 -0.010069 0.04846 1.49424 10.15627 -0.011247 -0.001346 -0.005115 11.92501 1.47392 12.16843 -0.006690 0.003164 0.009353 10.57552 1.48567 12.56809 0.010697 -0.001333 -0.004376 10.21315 1.92883 0.43502 0.012411 0.000782 0.005137 11.18725 2.39448 1.32014 -0.009602 0.000582 0.008089 12.53200 2.36064 0.94496 0.005598 -0.001684 -0.000817 12.90252 1.89113 13.09159 -0.011536 -0.004369 -0.006977 9.78821 3.38910 3.06986 0.009673 -0.009574 -0.002302 8.84626 4.02744 2.25602 0.001630 -0.000707 -0.015537 7.77095 4.70692 2.83296 0.000350 -0.001077 0.008845 7.62916 4.75304 4.21745 0.004663 0.003035 0.019183 8.56746 4.09983 5.02979 -0.001204 0.000511 -0.010180 9.63689 3.41630 4.46438 -0.002999 0.001757 0.004988 5.39076 5.38228 5.37014 0.004771 -0.004278 -0.002534 5.11774 6.52274 6.31741 0.005011 -0.003961 -0.013824 6.22853 7.37546 6.30844 -0.008413 -0.001524 -0.006175 7.17100 6.88691 5.28079 -0.001717 -0.019266 -0.002431 6.37911 8.45255 7.17760 -0.010926 0.003581 0.009142 5.31044 8.65820 8.03791 -0.001046 0.010244 0.008538 4.15529 7.87485 7.99760 0.005230 0.001556 -0.000829 4.02645 6.77391 7.14817 -0.014206 0.005418 0.009334 3.15521 8.49823 8.90877 -0.006871 0.000728 0.004826 5.11417 9.75727 9.01253 0.003863 -0.010223 -0.007537 3.05385 10.78913 9.97709 -0.001758 0.003231 0.006162 1.69205 10.94587 9.69839 -0.003954 0.004830 0.003639 1.02443 12.11607 10.04770 -0.004120 0.007166 0.001805 1.72972 13.19364 10.59097 0.007430 -0.005601 0.003989 3.05817 12.99530 10.98172 -0.000336 0.005887 0.006241 3.71351 11.79664 10.70194 -0.010095 0.002150 0.001162 1.49500 3.64483 10.00113 0.010999 0.016927 0.022956 0.09579 3.06760 10.16112 -0.004097 0.004300 -0.005984 12.56774 3.59032 9.17552 -0.003697 0.017649 -0.016715 12.96258 4.29851 8.09208 0.028327 -0.008193 -0.002401 0.90055 4.52200 7.80840 -0.013661 -0.005697 0.003349 1.85935 4.18154 8.69912 0.002336 -0.014845 0.006405 11.07125 5.85618 7.88553 -0.005713 -0.012376 0.006318 10.86724 6.98713 6.97766 -0.005148 0.017481 -0.011981 11.51219 6.70791 5.76381 -0.006621 0.003607 -0.001676 12.29817 5.46197 5.94473 0.002537 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10.90190 0.003045 -0.002771 0.008075 3.41037 8.48011 1.82275 0.007212 0.017144 0.024026 6.19411 2.15599 8.78994 0.008373 0.008902 0.016173 8.39951 7.45307 12.31150 0.012164 0.012483 0.000154 13.40849 13.00841 4.35251 -0.003644 -0.000583 0.012458 12.28194 1.05553 10.85316 0.004373 0.008230 0.011566 6.70072 5.63572 4.86083 -0.001608 -0.008919 -0.002173 3.75730 9.66400 9.44827 0.006923 -0.015159 -0.007270 12.04048 5.02438 7.28833 0.006710 -0.009448 -0.001818 9.31161 10.58289 4.65176 0.000227 -0.010187 0.010394 3.77862 11.10221 6.69630 0.009060 0.002727 -0.012097 12.16386 4.86151 12.06622 -0.006260 -0.003285 -0.001416 12.52541 8.96851 10.00852 -0.002437 -0.008876 -0.001192 3.10618 6.23518 2.43971 -0.005574 -0.002121 0.003795 3.33379 10.47740 0.58701 0.006687 0.011994 0.002207 12.26887 11.47280 12.53264 -0.003633 0.002124 0.012333 7.76153 1.05299 10.14999 0.002798 -0.005110 0.009412 4.80445 3.83052 7.93019 0.010052 -0.000292 0.005226 9.76006 5.75992 13.23467 -0.012410 0.004274 -0.005607 6.48607 8.42752 11.34407 -0.007742 0.004961 -0.004862 10.93961 2.77320 2.63228 -0.012383 0.001598 -0.021980 11.96523 11.27817 5.00411 0.004231 0.006885 -0.000635 1.52248 1.26626 4.53847 0.001412 -0.002545 -0.003704 10.34403 13.32693 10.25592 0.002775 0.001864 -0.006135 2.25938 3.72552 10.96952 -0.004162 -0.003779 -0.020180 1.23262 1.01268 10.79493 0.002094 -0.004235 0.001123 4.69151 4.43290 5.08356 -0.003002 0.004790 -0.001942 8.17002 7.44165 4.84417 0.005432 0.011569 -0.003029 2.01602 8.09833 9.12010 -0.000922 0.000004 -0.000308 5.92655 10.59856 9.34962 -0.009693 -0.004285 -0.001271 6.21005 1.45531 3.13908 0.011797 -0.014729 0.002684 10.51552 5.64291 8.96188 -0.000257 0.001409 0.001002 13.04940 4.90271 5.16509 -0.009197 0.003020 0.000904 8.77958 10.87647 6.92067 0.003600 -0.011281 -0.002106 10.24381 9.70251 2.69536 0.000660 -0.000561 -0.004363 1.34564 9.89937 11.84675 0.003509 0.001958 0.001593 1.04325 5.25717 0.47488 -0.000379 0.004879 0.004487 5.24134 10.35029 2.39896 -0.002308 -0.003124 0.004086 5.39112 11.62047 4.52942 -0.004444 -0.005600 -0.003008 2.20572 9.22197 6.16639 -0.007229 0.006584 0.006939 2.06806 7.94017 4.03829 0.005821 0.013951 0.008275 6.49423 11.56328 6.68054 0.002186 0.001058 -0.000546 7.52197 0.08681 7.67882 -0.006190 -0.000186 0.003392 3.61586 1.73878 8.46004 -0.000622 -0.001267 0.004390 2.58205 13.15799 7.46973 0.001068 0.002932 0.000243 5.37798 6.20049 9.63393 0.000465 0.003412 -0.002797 8.93654 3.30850 11.82163 0.002843 -0.002993 0.006855 10.29603 7.71408 0.77943 -0.001198 0.009381 -0.003759 12.04852 9.44381 0.82216 -0.006891 0.006064 -0.003929 10.15093 11.47302 10.93756 0.007909 -0.004951 0.002817 8.40301 9.73433 10.86166 0.010890 0.001566 -0.001229 1.26471 11.83885 0.06177 -0.003086 -0.001405 0.006028 1.82962 12.52516 2.38286 -0.001010 -0.002172 -0.001763 11.09726 13.07055 3.20872 -0.000012 0.000517 0.000896 10.53414 12.28511 0.93476 0.004563 0.001836 0.003190 1.48690 1.83053 7.56589 -0.001864 -0.001869 0.001141 10.93154 12.22260 7.65859 -0.008562 -0.001266 -0.003674 9.80826 1.11305 11.89210 -0.003226 -0.001887 -0.002942 9.16634 1.88711 0.73446 0.002795 -0.000469 -0.005426 13.29209 2.67736 1.66130 -0.006886 -0.001179 -0.002955 0.48927 1.84999 12.83448 -0.004096 0.003217 0.006711 8.98826 4.06206 1.17948 0.001451 -0.001611 -0.001319 7.05700 5.23677 2.20033 0.007517 -0.001610 0.000857 8.46593 4.15293 6.11638 -0.000946 0.001635 -0.005825 10.38240 2.91697 5.08638 -0.015627 0.009395 -0.016349 7.25448 9.10177 7.18769 -0.006755 -0.001258 -0.001775 3.13036 6.15763 7.13017 -0.001806 0.000906 -0.000760 1.11761 10.14535 9.23965 -0.004693 -0.002186 -0.002265 13.42618 12.14102 9.88559 0.003138 0.002765 -0.002518 3.58695 0.32660 11.49769 -0.003564 -0.002570 -0.002407 4.75203 11.67429 10.99688 -0.003195 -0.000886 0.003842 13.23738 3.36776 11.17153 0.010504 -0.003282 -0.003183 11.51138 3.42584 9.38281 0.000881 -0.006360 0.007047 1.17143 4.99590 6.86500 -0.004825 0.002641 -0.014378 2.91189 4.39600 8.51752 -0.005426 -0.003853 -0.007270 11.82169 7.29608 3.68390 0.000992 -0.005388 -0.010348 9.73832 8.40986 8.19065 -0.008475 0.002658 0.005006 7.78923 10.64993 2.44216 0.002092 0.013987 0.011491 6.36404 12.54789 1.72527 0.011767 0.002605 0.018030 7.86728 1.44287 4.99149 0.003420 -0.012725 -0.001813 9.30339 13.00687 5.71716 0.000160 -0.004323 -0.000752 4.01325 2.71712 3.03496 0.003078 0.004089 0.017814 2.83152 3.45821 0.96037 0.003306 0.000113 0.007902 5.86661 1.53266 11.97716 -0.002933 -0.002469 -0.008060 7.06820 0.86596 0.61431 -0.009059 0.004000 -0.003705 11.26213 6.62210 10.29538 -0.017305 -0.011992 -0.013969 3.74712 2.87004 12.13036 -0.002007 -0.003456 0.002876 ----------------------------------------------------------------------------------- total drift: -0.039488 -0.035679 0.006274 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4383113252 eV energy without entropy= -1428.4856536823 energy(sigma->0) = -1428.45409211 d Force = 0.6161262E-04[-0.112E-04, 0.134E-03] d Energy = 0.5159357E-04 0.100E-04 d Force =-0.7732708E+00[-0.773E+00,-0.773E+00] d Ewald =-0.7732709E+00 0.839E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1965428E-03 (-0.8072752E-02) number of electron 692.0000056 magnetization augmentation part 29.5143379 magnetization free energy = -0.142843851754E+04 energy without entropy= -0.142848589869E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1406167E-03 (-0.1767786E-03) number of electron 692.0000056 magnetization augmentation part 29.5144613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9069 0.9069 free energy = -0.142843865816E+04 energy without entropy= -0.142848601152E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 3) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.1202936E-04 (-0.4305206E-05) number of electron 692.0000056 magnetization augmentation part 29.5144495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4341 0.9635 1.9048 free energy = -0.142843864613E+04 energy without entropy= -0.142848602366E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.1514469E-05 (-0.2650470E-05) number of electron 692.0000056 magnetization augmentation part 29.5144495 magnetization free energy = -0.142843864462E+04 energy without entropy= -0.142848596966E+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 -57.1061 2 -55.1907 3 -55.2088 4 -57.1269 5 -55.0485 6 -55.2565 7 -55.2723 8 -55.1577 9 -57.1943 10 -57.2174 11 -55.3127 12 -54.3956 13 -54.2773 14 -55.8289 15 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7.37554 6.30825 -0.004816 -0.000425 -0.005047 7.17058 6.88684 5.28064 0.002599 -0.011059 -0.001809 6.37857 8.45262 7.17762 -0.008111 0.002063 0.005491 5.31001 8.65837 8.03804 0.002639 0.003665 0.001931 4.15490 7.87498 7.99766 0.002671 -0.001152 -0.001667 4.02589 6.77407 7.14824 -0.006212 0.002847 0.003131 3.15485 8.49827 8.90896 -0.000896 -0.000741 0.001286 5.11389 9.75718 9.01262 0.001792 -0.009374 -0.006099 3.05364 10.78906 9.97726 -0.001467 0.001348 0.004928 1.69186 10.94589 9.69847 -0.005310 0.003498 0.002634 1.02426 12.11618 10.04763 0.001257 0.004137 0.002282 1.72980 13.19351 10.59092 0.003043 0.002339 0.005486 3.05814 12.99523 10.98197 -0.002337 0.000984 0.004631 3.71328 11.79646 10.70222 -0.005216 0.001256 0.002080 1.49507 3.64504 10.00103 -0.003661 0.013655 -0.010974 0.09586 3.06767 10.16063 -0.007514 0.004149 0.009380 12.56771 3.59041 9.17532 -0.001650 0.014922 -0.014501 12.96274 4.29830 8.09189 0.014459 -0.001155 -0.009527 0.90035 4.52171 7.80797 0.003128 -0.004697 0.001278 1.85943 4.18134 8.69863 -0.004007 -0.012541 0.004662 11.07120 5.85609 7.88549 -0.003409 -0.010380 0.002578 10.86692 6.98712 6.97746 0.000249 0.002318 -0.008528 11.51182 6.70770 5.76366 -0.006107 0.005756 -0.004319 12.29792 5.46183 5.94445 -0.002999 -0.000673 -0.003939 11.38771 7.53962 4.65383 0.001929 -0.005099 -0.000379 10.63051 8.68510 4.87581 -0.002285 0.002929 0.001239 10.10945 9.01173 6.12994 -0.007519 -0.002678 -0.000617 10.18604 8.16913 7.22628 -0.000590 0.008322 -0.001606 9.33455 10.26149 6.01308 -0.000307 0.014427 -0.016257 10.10040 9.67529 3.90275 -0.004230 0.016386 0.003054 8.61658 11.70233 4.13572 -0.004078 -0.002071 0.001157 7.81609 11.58961 2.99485 -0.006357 0.011597 -0.006456 7.02295 12.66226 2.58557 0.000104 -0.001540 0.001895 7.03353 0.38009 3.33079 0.007667 -0.011522 0.003622 7.87700 0.50490 4.44015 -0.000218 -0.003029 -0.000994 8.66902 12.91328 4.83806 0.002056 0.006149 0.000118 5.58480 1.73721 1.93769 -0.007410 0.006358 0.000233 4.39713 2.46581 2.04570 -0.003937 0.006580 0.003176 3.74990 2.87384 0.88227 0.006433 -0.004248 -0.001468 4.26930 2.54782 13.02941 0.006291 -0.007275 -0.016259 5.45295 1.81449 12.94570 -0.009577 0.003291 0.001609 6.13125 1.41625 0.69331 -0.001466 0.002169 -0.000723 12.04825 6.87391 10.90210 -0.002602 -0.005022 0.003819 3.41044 8.48015 1.82295 0.004638 0.010712 0.015338 6.19436 2.15612 8.79036 0.001942 0.001027 0.007638 8.39960 7.45352 12.31157 0.008858 0.005905 -0.000258 13.40875 13.00826 4.35248 -0.000655 0.000433 0.003176 12.28204 1.05561 10.85306 0.002291 0.006505 0.005746 6.70026 5.63567 4.86065 0.002507 -0.002871 0.000823 3.75711 9.66381 9.44842 0.002807 -0.007249 -0.002722 12.04048 5.02437 7.28815 0.006004 -0.010276 0.003139 9.31173 10.58290 4.65206 -0.003660 -0.002338 0.000799 3.77877 11.10252 6.69601 0.003847 -0.000580 -0.004583 12.16358 4.86115 12.06657 -0.002330 -0.000366 -0.000605 12.52533 8.96783 10.00857 -0.000196 -0.001121 -0.004237 3.10611 6.23516 2.44012 -0.003261 -0.003086 0.004605 3.33407 10.47725 0.58686 0.003287 0.003229 0.003029 12.26915 11.47293 12.53243 0.000940 0.007034 0.013857 7.76147 1.05305 10.15061 0.000005 -0.000670 0.005805 4.80507 3.83061 7.93012 0.000376 0.001703 -0.001693 9.75960 5.76036 13.23528 0.001676 -0.002202 0.002780 6.48596 8.42780 11.34419 -0.004071 0.001200 -0.004598 10.93933 2.77303 2.63215 -0.004900 -0.000181 -0.015150 11.96526 11.27840 5.00384 0.001188 0.000324 -0.000752 1.52290 1.26603 4.53825 -0.002085 -0.004526 -0.002334 10.34403 13.32715 10.25552 0.001186 0.001154 -0.003744 2.25948 3.72570 10.96873 0.014280 -0.002657 0.012195 1.23273 1.01271 10.79479 0.000104 -0.004297 -0.000016 4.69099 4.43307 5.08332 -0.001462 0.004537 -0.001256 8.16968 7.44183 4.84417 -0.000668 0.005036 -0.001072 2.01573 8.09841 9.12029 -0.004750 -0.001743 0.000312 5.92619 10.59848 9.34973 -0.005420 -0.000995 -0.000672 6.21047 1.45533 3.13890 0.005350 -0.007497 0.004597 10.51575 5.64299 8.96202 -0.001317 0.000386 -0.000097 13.04909 4.90252 5.16500 -0.003332 0.000200 -0.006911 8.77956 10.87627 6.92082 0.002240 -0.007664 0.000048 10.24392 9.70276 2.69531 -0.002715 -0.000492 0.014221 1.34584 9.89886 11.84648 0.002512 0.002687 0.000731 1.04317 5.25694 0.47528 -0.001451 0.003195 0.004812 5.24128 10.34995 2.39894 -0.001986 -0.002811 0.004350 5.39134 11.62024 4.52952 -0.004500 -0.005630 -0.004013 2.20557 9.22232 6.16634 -0.006727 0.006351 0.005103 2.06773 7.94040 4.03830 0.006327 0.014361 0.007513 6.49422 11.56332 6.68070 0.001072 0.001344 -0.000581 7.52198 0.08673 7.67932 -0.004546 -0.001263 0.002801 3.61609 1.73875 8.46040 -0.001686 -0.001109 0.004196 2.58206 13.15823 7.46980 0.003430 0.002467 0.000052 5.37823 6.20084 9.63383 0.004221 -0.000565 -0.000732 8.93640 3.30856 11.82224 -0.000302 -0.000084 0.005432 10.29603 7.71473 0.77934 -0.000850 0.008998 -0.002937 12.04846 9.44432 0.82205 -0.004467 0.005677 -0.001582 10.15145 11.47278 10.93657 0.008021 -0.002292 0.000990 8.40358 9.73427 10.86117 0.008893 0.002189 -0.003790 1.26517 11.83877 0.06168 -0.001470 -0.001468 0.005559 1.82996 12.52497 2.38304 -0.000233 -0.002264 -0.002232 11.09770 13.07047 3.20845 0.000655 0.000816 0.001022 10.53466 12.28531 0.93430 0.006337 0.002327 0.004513 1.48715 1.83044 7.56574 -0.000404 -0.000784 0.001003 10.93155 12.22277 7.65836 -0.010481 -0.002622 -0.003799 9.80830 1.11300 11.89209 -0.001158 -0.001495 -0.002715 9.16644 1.88682 0.73468 0.005369 -0.000851 -0.007595 13.29212 2.67686 1.66127 -0.003078 0.000540 0.000024 0.48926 1.85008 12.83419 -0.003247 0.002554 0.006390 8.98834 4.06208 1.17964 0.001553 -0.001151 -0.006553 7.05715 5.23688 2.20020 0.005964 -0.000661 0.000924 8.46560 4.15321 6.11622 -0.000494 0.001102 -0.006290 10.38200 2.91708 5.08669 -0.013325 0.008134 -0.013775 7.25414 9.10176 7.18770 -0.009211 -0.002816 -0.001888 3.12977 6.15780 7.13028 -0.001499 0.001640 -0.000418 1.11737 10.14535 9.23973 -0.004105 -0.001418 -0.001937 13.42608 12.14125 9.88552 0.001272 0.003048 -0.002884 3.58686 0.32632 11.49813 -0.002405 -0.000136 -0.001467 4.75178 11.67383 10.99735 -0.005278 -0.000152 0.003271 13.23753 3.36779 11.17134 0.011139 -0.004511 -0.008739 11.51138 3.42607 9.38267 -0.000049 -0.006458 0.007403 1.17135 4.99523 6.86424 -0.007046 0.000843 -0.009932 2.91199 4.39564 8.51683 -0.006593 -0.004066 -0.007283 11.82175 7.29576 3.68382 -0.002195 -0.002780 -0.006479 9.73801 8.40974 8.19054 -0.007142 0.001279 0.002875 7.78903 10.65004 2.44280 0.002199 0.010107 0.008611 6.36412 12.54778 1.72562 0.008089 0.002494 0.013295 7.86733 1.44318 4.99160 0.003461 -0.014240 -0.002504 9.30318 13.00707 5.71746 0.001067 -0.004211 -0.000276 4.01374 2.71756 3.03513 0.002941 0.004069 0.014529 2.83143 3.45821 0.96065 0.011775 -0.004509 0.006654 5.86610 1.53234 11.97731 -0.004284 -0.001266 -0.004183 7.06805 0.86593 0.61438 -0.007153 0.003037 -0.004413 11.26204 6.62159 10.29537 -0.007299 -0.009071 -0.006427 3.74689 2.86978 12.13070 -0.001447 -0.004503 0.004374 ----------------------------------------------------------------------------------- total drift: -0.035523 -0.045814 0.008694 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4386446156 eV energy without entropy= -1428.4859696563 energy(sigma->0) = -1428.45441963 d Force = 0.3213775E-03[ 0.214E-03, 0.429E-03] d Energy = 0.3332903E-03-0.119E-04 d Force =-0.3103666E-01[-0.310E-01,-0.311E-01] d Ewald =-0.3103626E-01-0.396E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000333 1 .order -0.000321 -0.000429 -0.000214 (g-gl).g = 0.138E-02 g.g = 0.165E-02 gl.gl = 0.186E-02 g(Force) = 0.165E-02 g(Stress)= 0.000E+00 ortho = 0.563E-04 gamma = 0.74165 trial = 0.25382 opt step = 0.50744 (harmonic = 0.50744) maximal distance =0.00129759 next E = -1428.438740 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2272701E-04 (-0.7997624E-02) number of electron 692.0000057 magnetization augmentation part 29.5149193 magnetization free energy = -0.142843866886E+04 energy without entropy= -0.142848604892E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1328597E-03 (-0.1709216E-03) number of electron 692.0000057 magnetization augmentation part 29.5150528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 0.9570 free energy = -0.142843880172E+04 energy without entropy= -0.142848616264E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 3) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.1044920E-04 (-0.4528477E-05) number of electron 692.0000057 magnetization augmentation part 29.5150504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 0.9516 1.9885 free energy = -0.142843879127E+04 energy without entropy= -0.142848617955E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 4) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.2227898E-07 (-0.2773186E-05) number of electron 692.0000057 magnetization augmentation part 29.5150504 magnetization free energy = -0.142843879129E+04 energy without entropy= -0.142848612320E+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 -57.1054 2 -55.1911 3 -55.2089 4 -57.1260 5 -55.0487 6 -55.2569 7 -55.2726 8 -55.1579 9 -57.1951 10 -57.2178 11 -55.3125 12 -54.3952 13 -54.2771 14 -55.8291 15 -54.3339 16 -54.4498 17 -55.6393 18 -54.2199 19 -54.3156 20 -55.3617 21 -54.3719 22 -54.2084 23 -57.3817 24 -55.4920 25 -55.4865 26 -57.4242 27 -55.3899 28 -55.4976 29 -55.4648 30 -55.3134 31 -57.3616 32 -57.4049 33 -55.2765 34 -54.0782 35 -54.0318 36 -55.3926 37 -53.8451 38 -54.1046 39 -55.5360 40 -54.1044 41 -54.2685 42 -55.2151 43 -54.2303 44 -54.0881 45 -57.2658 46 -55.2940 47 -55.3729 48 -57.2583 49 -55.2405 50 -55.4454 51 -55.2170 52 -55.1641 53 -56.9068 54 -57.4554 55 -55.3355 56 -54.1655 57 -54.2546 58 -55.6616 59 -54.1432 60 -54.2363 61 -55.9399 62 -54.3403 63 -54.5187 64 -55.3611 65 -54.6288 66 -54.4766 67 -57.1733 68 -55.3511 69 -55.3531 70 -57.2394 71 -55.1961 72 -55.2972 73 -55.3428 74 -55.2739 75 -57.2846 76 -57.1342 77 -55.2701 78 -54.1353 79 -54.1878 80 -55.7138 81 -54.0964 82 -54.1495 83 -56.4155 84 -54.9883 85 -54.9794 86 -56.0004 87 -55.1422 88 -54.5839 89 -57.8286 90 -55.5575 91 -55.5652 92 -57.6768 93 -55.3721 94 -55.4004 95 -55.3827 96 -55.3613 97 -57.3068 98 -57.2497 99 -55.3982 100 -54.4986 101 -54.3831 102 -55.8135 103 -54.2648 104 -54.4767 105 -55.4069 106 -53.7349 107 -53.8013 108 -53.5990 109 -53.9304 110 -53.9967 111 -70.2314 112 -70.5681 113 -70.8662 114 -70.8254 115 -70.6452 116 -70.5303 117 -70.5499 118 -70.6558 119 -71.1450 120 -70.7523 121 -77.2284 122 -75.7989 123 -75.7730 124 -75.8989 125 -75.9579 126 -76.8197 127 -76.0557 128 -76.1492 129 -76.1082 130 -76.1113 131 -77.2638 132 -76.0446 133 -75.8945 134 -75.4905 135 -75.7261 136 -77.1600 137 -75.8049 138 -75.9772 139 -75.9744 140 -75.8452 141 -77.0767 142 -76.6544 143 -76.4023 144 -76.0226 145 -75.9398 146 -37.9157 147 -38.0649 148 -37.5802 149 -37.5904 150 -37.7165 151 -37.7279 152 -37.4431 153 -37.4639 154 -37.7132 155 -37.6123 156 -38.3657 157 -38.1734 158 -37.2387 159 -37.3734 160 -36.9232 161 -37.2419 162 -37.2962 163 -37.3817 164 -37.5372 165 -37.3976 166 -38.2479 167 -38.0871 168 -37.2032 169 -37.6770 170 -37.3720 171 -37.3980 172 -37.5801 173 -37.6839 174 -37.9908 175 -37.8314 176 -38.1360 177 -38.2273 178 -37.2376 179 -37.6424 180 -37.3317 181 -37.1628 182 -37.8276 183 -38.0659 184 -38.1424 185 -37.7070 186 -38.2897 187 -38.3253 188 -37.6594 189 -37.6947 190 -37.5507 191 -37.7718 192 -36.8280 193 -36.9915 194 -37.2913 195 -37.5284 196 -39.8169 197 -36.7656 E-fermi : -0.3383 XC(G=0): -7.3940 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9479 2.00000 2 -22.6443 2.00000 3 -22.6292 2.00000 4 -22.5864 2.00000 5 -22.5832 2.00000 6 -22.5380 2.00000 7 -22.5101 2.00000 8 -22.4868 2.00000 9 -22.4221 2.00000 10 -22.3960 2.00000 11 -22.3552 2.00000 12 -22.3524 2.00000 13 -22.3143 2.00000 14 -22.2410 2.00000 15 -22.1818 2.00000 16 -22.0606 2.00000 17 -22.0467 2.00000 18 -21.9293 2.00000 19 -21.8811 2.00000 20 -21.8491 2.00000 21 -21.8426 2.00000 22 -21.8125 2.00000 23 -21.7575 2.00000 24 -21.6970 2.00000 25 -21.4701 2.00000 26 -20.2380 2.00000 27 -19.9131 2.00000 28 -19.8493 2.00000 29 -19.8275 2.00000 30 -19.7345 2.00000 31 -19.6971 2.00000 32 -19.6892 2.00000 33 -19.6594 2.00000 34 -19.6186 2.00000 35 -19.3413 2.00000 36 -18.1226 2.00000 37 -18.0619 2.00000 38 -17.9314 2.00000 39 -17.8955 2.00000 40 -17.7067 2.00000 41 -17.2393 2.00000 42 -17.0890 2.00000 43 -17.0724 2.00000 44 -16.9278 2.00000 45 -16.8585 2.00000 46 -16.8025 2.00000 47 -16.7248 2.00000 48 -16.6464 2.00000 49 -16.5487 2.00000 50 -16.3513 2.00000 51 -15.9762 2.00000 52 -15.9105 2.00000 53 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0.002964 0.48924 1.85018 12.83389 -0.002178 0.001861 0.006074 8.98842 4.06210 1.17981 0.001694 -0.000726 -0.011809 7.05729 5.23699 2.20007 0.004313 0.000336 0.000853 8.46528 4.15349 6.11605 -0.000049 0.000514 -0.006750 10.38161 2.91720 5.08700 -0.011152 0.006888 -0.011259 7.25379 9.10174 7.18770 -0.012034 -0.004712 -0.001905 3.12919 6.15797 7.13039 -0.001360 0.002198 -0.000017 1.11713 10.14536 9.23982 -0.003587 -0.000829 -0.001687 13.42599 12.14147 9.88544 -0.000608 0.003279 -0.003229 3.58677 0.32605 11.49856 -0.001300 0.002164 -0.000565 4.75154 11.67337 10.99783 -0.007381 0.000476 0.002707 13.23767 3.36782 11.17114 0.012006 -0.005968 -0.014852 11.51138 3.42629 9.38252 -0.000974 -0.006553 0.007749 1.17128 4.99455 6.86349 -0.009277 -0.000895 -0.005778 2.91210 4.39528 8.51614 -0.007563 -0.004288 -0.007277 11.82181 7.29544 3.68374 -0.005279 -0.000256 -0.002574 9.73770 8.40961 8.19042 -0.005746 -0.000094 0.000784 7.78884 10.65015 2.44345 0.002314 0.006484 0.005897 6.36420 12.54767 1.72597 0.004790 0.002370 0.008934 7.86738 1.44349 4.99172 0.003523 -0.015890 -0.003269 9.30296 13.00728 5.71776 0.002058 -0.004148 0.000344 4.01424 2.71799 3.03531 0.002741 0.004104 0.011567 2.83134 3.45822 0.96094 0.020226 -0.009165 0.005418 5.86560 1.53203 11.97746 -0.005645 -0.000086 -0.000384 7.06790 0.86591 0.61444 -0.005344 0.002002 -0.005073 11.26194 6.62108 10.29537 0.002560 -0.006397 0.000965 3.74665 2.86952 12.13104 -0.000564 -0.005710 0.006094 ----------------------------------------------------------------------------------- total drift: -0.036109 -0.045046 0.009173 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4387912898 eV energy without entropy= -1428.4861231991 energy(sigma->0) = -1428.45456859 d Force = 0.1186955E-03[ 0.234E-04, 0.214E-03] d Energy = 0.1466742E-03-0.280E-04 d Force =-0.3084917E-01[-0.308E-01,-0.309E-01] d Ewald =-0.3084869E-01-0.488E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2001247E-03 (-0.9173152E-02) number of electron 692.0000058 magnetization augmentation part 29.5152803 magnetization free energy = -0.142843899139E+04 energy without entropy= -0.142848639046E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1554602E-03 (-0.2000653E-03) number of electron 692.0000058 magnetization augmentation part 29.5151280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9355 0.9355 free energy = -0.142843914685E+04 energy without entropy= -0.142848649698E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1390914E-04 (-0.5728161E-05) number of electron 692.0000058 magnetization augmentation part 29.5151794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4292 0.9295 1.9289 free energy = -0.142843913294E+04 energy without entropy= -0.142848652001E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 4) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.5886905E-06 (-0.3262434E-05) number of electron 692.0000058 magnetization augmentation part 29.5151794 magnetization free energy = -0.142843913235E+04 energy without entropy= -0.142848645140E+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 -57.1047 2 -55.1913 3 -55.2094 4 -57.1252 5 -55.0490 6 -55.2573 7 -55.2732 8 -55.1578 9 -57.1953 10 -57.2183 11 -55.3121 12 -54.3947 13 -54.2767 14 -55.8290 15 -54.3338 16 -54.4495 17 -55.6400 18 -54.2201 19 -54.3159 20 -55.3621 21 -54.3722 22 -54.2089 23 -57.3822 24 -55.4918 25 -55.4866 26 -57.4245 27 -55.3897 28 -55.4972 29 -55.4653 30 -55.3133 31 -57.3619 32 -57.4058 33 -55.2767 34 -54.0782 35 -54.0319 36 -55.3933 37 -53.8458 38 -54.1051 39 -55.5359 40 -54.1040 41 -54.2683 42 -55.2149 43 -54.2299 44 -54.0873 45 -57.2659 46 -55.2946 47 -55.3734 48 -57.2582 49 -55.2410 50 -55.4462 51 -55.2174 52 -55.1649 53 -56.9074 54 -57.4562 55 -55.3356 56 -54.1650 57 -54.2537 58 -55.6617 59 -54.1427 60 -54.2357 61 -55.9402 62 -54.3403 63 -54.5187 64 -55.3613 65 -54.6286 66 -54.4768 67 -57.1740 68 -55.3509 69 -55.3527 70 -57.2394 71 -55.1955 72 -55.2968 73 -55.3425 74 -55.2735 75 -57.2841 76 -57.1341 77 -55.2700 78 -54.1353 79 -54.1877 80 -55.7137 81 -54.0962 82 -54.1494 83 -56.4157 84 -54.9893 85 -54.9801 86 -56.0012 87 -55.1437 88 -54.5853 89 -57.8290 90 -55.5577 91 -55.5649 92 -57.6771 93 -55.3720 94 -55.4001 95 -55.3817 96 -55.3610 97 -57.3061 98 -57.2496 99 -55.3977 100 -54.4980 101 -54.3823 102 -55.8128 103 -54.2642 104 -54.4762 105 -55.4065 106 -53.7349 107 -53.8013 108 -53.5983 109 -53.9298 110 -53.9964 111 -70.2290 112 -70.5681 113 -70.8680 114 -70.8268 115 -70.6451 116 -70.5310 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194 -37.2908 195 -37.5294 196 -39.8136 197 -36.7679 E-fermi : -0.3383 XC(G=0): -7.3940 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9475 2.00000 2 -22.6433 2.00000 3 -22.6302 2.00000 4 -22.5857 2.00000 5 -22.5847 2.00000 6 -22.5367 2.00000 7 -22.5082 2.00000 8 -22.4882 2.00000 9 -22.4205 2.00000 10 -22.3961 2.00000 11 -22.3556 2.00000 12 -22.3526 2.00000 13 -22.3131 2.00000 14 -22.2439 2.00000 15 -22.1805 2.00000 16 -22.0597 2.00000 17 -22.0451 2.00000 18 -21.9324 2.00000 19 -21.8811 2.00000 20 -21.8486 2.00000 21 -21.8409 2.00000 22 -21.8145 2.00000 23 -21.7574 2.00000 24 -21.6952 2.00000 25 -21.4566 2.00000 26 -20.2378 2.00000 27 -19.9141 2.00000 28 -19.8502 2.00000 29 -19.8291 2.00000 30 -19.7347 2.00000 31 -19.6970 2.00000 32 -19.6886 2.00000 33 -19.6601 2.00000 34 -19.6189 2.00000 35 -19.3387 2.00000 36 -18.1228 2.00000 37 -18.0618 2.00000 38 -17.9323 2.00000 39 -17.8951 2.00000 40 -17.7072 2.00000 41 -17.2402 2.00000 42 -17.0896 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Kinetic 11609.73749 11707.74105 11666.33678 -18.59485 -79.21522 -75.12432 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.8521067 -14.0442252 -16.6652039 1.3961601 -0.9778846 4.1199314 in kB -12.4186134 -9.2514755 -10.9780157 0.9197048 -0.6441705 2.7139585 external PRESSURE = -10.8827015 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59017 5.98062 11.81823 -0.009382 0.001097 -0.009777 0.29058 6.67667 12.40845 -0.003821 -0.008067 0.003358 0.37814 7.94936 11.82654 -0.001485 -0.004384 0.004081 12.76650 8.06473 10.79882 -0.013054 -0.003313 -0.006139 1.30511 8.89144 12.25592 0.008266 -0.002705 0.003526 2.12310 8.47564 13.29951 0.006774 -0.003564 0.001043 2.04954 7.19324 0.45912 0.005217 -0.004332 0.004988 1.13676 6.24212 0.01975 0.005033 0.001105 0.007865 2.90613 7.16294 1.67209 -0.006035 -0.003823 -0.001266 3.02510 9.30471 0.73012 -0.003039 -0.001665 -0.001490 3.66564 9.06128 3.09598 -0.002662 -0.000673 0.001874 4.60048 10.08440 3.23738 0.009566 0.007085 0.002790 4.68074 10.80125 4.43228 -0.002711 -0.003079 0.000191 3.81960 10.47253 5.47723 0.003161 0.001120 -0.006007 2.88731 9.43574 5.34266 -0.001480 0.001014 0.004470 2.80989 8.73024 4.15594 0.005485 0.008701 0.009404 4.46471 12.27518 6.99181 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-0.005785 -0.005141 11.82179 7.29511 3.68362 -0.005582 0.000194 -0.002392 9.73731 8.40949 8.19032 -0.005205 0.000149 0.000403 7.78867 10.65035 2.44418 0.001610 0.002506 0.001940 6.36435 12.54759 1.72646 0.000812 0.002682 0.003998 7.86748 1.44357 4.99178 0.002782 -0.011890 -0.001681 9.30278 13.00742 5.71806 0.003490 -0.003548 0.001669 4.01478 2.71848 3.03565 0.002151 0.004373 0.010548 2.83155 3.45809 0.96130 0.013838 -0.004620 0.004817 5.86501 1.53171 11.97760 -0.004301 -0.000847 -0.000984 7.06767 0.86592 0.61444 -0.001969 0.000118 -0.005002 11.26189 6.62048 10.29537 0.008442 -0.004575 0.005366 3.74641 2.86918 12.13147 -0.005277 -0.003434 -0.004221 ----------------------------------------------------------------------------------- total drift: -0.029879 -0.044404 0.005944 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4391323546 eV energy without entropy= -1428.4864513972 energy(sigma->0) = -1428.45490537 d Force = 0.3122851E-03[ 0.161E-03, 0.464E-03] d Energy = 0.3410648E-03-0.288E-04 d Force = 0.1962656E+00[ 0.196E+00, 0.196E+00] d Ewald = 0.1962657E+00-0.348E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000341 1 .order -0.000312 -0.000464 -0.000161 (g-gl).g = 0.137E-02 g.g = 0.145E-02 gl.gl = 0.165E-02 g(Force) = 0.145E-02 g(Stress)= 0.000E+00 ortho = 0.921E-04 gamma = 0.83184 trial = 0.30454 opt step = 0.46570 (harmonic = 0.46570) maximal distance =0.00121595 next E = -1428.439146 (d E = -0.00035) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1577919E-04 (-0.2571777E-02) number of electron 692.0000059 magnetization augmentation part 29.5152927 magnetization free energy = -0.142843914872E+04 energy without entropy= -0.142848652534E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.4432217E-04 (-0.5664471E-04) number of electron 692.0000059 magnetization augmentation part 29.5152064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9374 0.9374 free energy = -0.142843919304E+04 energy without entropy= -0.142848653579E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 3) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.3896486E-05 (-0.1392502E-05) number of electron 692.0000059 magnetization augmentation part 29.5152064 magnetization free energy = -0.142843918915E+04 energy without entropy= -0.142848655594E+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 -57.1048 2 -55.1917 3 -55.2095 4 -57.1239 5 -55.0487 6 -55.2573 7 -55.2733 8 -55.1583 9 -57.1951 10 -57.2182 11 -55.3128 12 -54.3950 13 -54.2768 14 -55.8293 15 -54.3340 16 -54.4497 17 -55.6404 18 -54.2203 19 -54.3162 20 -55.3622 21 -54.3723 22 -54.2090 23 -57.3824 24 -55.4916 25 -55.4865 26 -57.4242 27 -55.3895 28 -55.4967 29 -55.4652 30 -55.3133 31 -57.3613 32 -57.4061 33 -55.2766 34 -54.0778 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Kinetic 11609.80378 11707.82249 11666.29016 -18.59857 -79.22585 -75.13601 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.8334649 -14.0326952 -16.6307689 1.3902907 -0.9910332 4.1110710 in kB -12.4063333 -9.2438802 -10.9553321 0.9158384 -0.6528320 2.7081218 external PRESSURE = -10.8685152 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59019 5.98033 11.81847 -0.012997 0.005519 -0.014153 0.29055 6.67645 12.40866 -0.008069 -0.009068 0.000664 0.37810 7.94908 11.82666 0.001829 -0.001977 0.004563 12.76667 8.06445 10.79897 -0.021549 -0.001908 -0.014199 1.30510 8.89117 12.25588 0.009038 -0.001674 0.003028 2.12307 8.47540 13.29949 0.009929 -0.001298 0.003424 2.04945 7.19308 0.45925 0.006789 -0.003091 0.005904 1.13656 6.24196 0.01988 0.010969 0.000835 0.014104 2.90618 7.16292 1.67223 -0.006476 -0.007380 0.003268 3.02520 9.30465 0.73008 -0.004756 -0.006870 -0.000630 3.66563 9.06139 3.09602 -0.005192 -0.005276 -0.000206 4.60048 10.08427 3.23737 0.011364 0.011445 0.007453 4.68074 10.80117 4.43226 -0.001442 -0.003620 -0.000496 3.81962 10.47256 5.47724 0.003326 0.001181 -0.009010 2.88725 9.43587 5.34260 -0.002871 0.000151 0.004775 2.80985 8.73034 4.15583 0.004348 0.012173 0.016385 4.46478 12.27530 6.99181 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5.46155 5.94389 0.006881 -0.010060 -0.005174 11.38718 7.53904 4.65344 -0.004634 0.009290 -0.010162 10.62997 8.68480 4.87573 0.002090 -0.000195 -0.007346 10.10866 9.01122 6.12974 -0.004511 0.007991 -0.008115 10.18519 8.16887 7.22593 0.001733 -0.003763 0.006514 9.33459 10.26174 6.01297 -0.001688 -0.004969 0.002555 10.10032 9.67584 3.90287 0.001928 -0.001450 0.035776 8.61680 11.70263 4.13636 -0.008426 0.009879 -0.000325 7.81599 11.59023 2.99555 0.009497 -0.002916 0.009492 7.02318 12.66238 2.58612 0.002202 0.005554 0.005603 7.03428 0.38015 3.33095 -0.001154 0.000547 0.000163 7.87722 0.50544 4.44050 0.003820 -0.009110 -0.002630 8.66913 12.91389 4.83849 0.005050 -0.005992 0.001729 5.58511 1.73792 1.93779 0.004730 -0.003574 0.005296 4.39768 2.46674 2.04605 0.001085 0.003376 0.013532 3.75025 2.87403 0.88271 0.000796 -0.003048 -0.003862 4.26904 2.54712 13.02970 -0.008816 0.005495 0.005276 5.45216 1.81418 12.94630 0.009517 -0.009078 -0.015676 6.13114 1.41638 0.69356 -0.009479 0.005066 0.000527 12.04845 6.87250 10.90259 -0.002140 -0.005646 0.001873 3.41068 8.48035 1.82363 -0.006292 -0.009668 -0.014599 6.19492 2.15632 8.79144 -0.005564 -0.013040 -0.003533 8.39994 7.45466 12.31172 -0.002270 -0.001864 -0.003519 13.40946 13.00789 4.35225 0.003547 0.001633 -0.005102 12.28231 1.05591 10.85280 -0.005598 -0.000427 -0.010186 6.69923 5.63561 4.86029 0.007209 0.001362 0.002473 3.75659 9.66331 9.44884 -0.006739 0.004881 0.005463 12.04059 5.02408 7.28788 -0.003220 0.000409 -0.004840 9.31188 10.58304 4.65262 -0.012763 0.017180 -0.013908 3.77913 11.10325 6.69532 -0.004533 -0.001345 0.009916 12.16289 4.86026 12.06750 0.000576 -0.008616 0.006970 12.52517 8.96622 10.00853 0.010839 -0.010516 0.008992 3.10590 6.23500 2.44131 -0.003342 0.011181 -0.004959 3.33478 10.47673 0.58653 0.002527 0.001267 -0.001090 12.27000 11.47356 12.53222 0.005793 0.006783 -0.003052 7.76126 1.05327 10.15225 -0.000420 -0.004928 0.006074 4.80647 3.83090 7.92978 0.013026 -0.005820 0.008514 9.75876 5.76131 13.23711 -0.012494 0.003412 -0.006272 6.48567 8.42847 11.34442 -0.000890 0.005536 -0.002602 10.93865 2.77254 2.63160 0.004831 -0.000319 0.004034 11.96528 11.27883 5.00313 0.002874 0.002152 0.003187 1.52389 1.26529 4.53766 0.000487 -0.004663 -0.002117 10.34403 13.32774 10.25447 0.003586 0.003562 -0.004369 2.26048 3.72612 10.96767 -0.023995 -0.003172 -0.031532 1.23297 1.01267 10.79440 -0.005191 0.003088 -0.003142 4.68963 4.43360 5.08269 -0.008588 -0.008064 -0.006920 8.16864 7.44228 4.84420 -0.002544 -0.001246 -0.002919 2.01476 8.09853 9.12082 0.003762 0.000780 -0.000981 5.92521 10.59833 9.35003 -0.004039 -0.001616 -0.001554 6.21154 1.45539 3.13860 -0.003752 0.005904 0.007464 10.51628 5.64318 8.96234 -0.002408 -0.001748 -0.001502 13.04835 4.90196 5.16444 -0.012432 0.007505 -0.002546 8.77952 10.87568 6.92128 0.001919 -0.001646 -0.002334 10.24407 9.70339 2.69593 -0.000576 0.004936 -0.019276 1.34638 9.89764 11.84579 0.000387 -0.002683 0.001588 1.04291 5.25636 0.47641 -0.004707 0.000614 0.004125 5.24109 10.34903 2.39901 0.002989 -0.000959 -0.000313 5.39180 11.61951 4.52964 -0.003608 -0.004551 -0.005618 2.20506 9.22335 6.16629 -0.003337 0.006037 -0.002036 2.06705 7.94132 4.03848 0.004148 0.010448 0.002880 6.49420 11.56345 6.68108 0.000863 -0.000465 -0.001266 7.52193 0.08647 7.68063 0.000250 -0.004106 0.000967 3.61662 1.73865 8.46140 -0.000726 -0.002361 0.002582 2.58220 13.15888 7.46997 0.003217 0.001175 -0.000053 5.37904 6.20161 9.63361 0.007480 -0.003883 0.001735 8.93597 3.30879 11.82386 -0.004825 0.003895 0.003826 10.29602 7.71657 0.77907 -0.000621 0.003158 0.003073 12.04827 9.44574 0.82178 0.001534 0.005248 0.003681 10.15297 11.47219 10.93406 0.008769 0.001917 -0.001702 8.40515 9.73419 10.85978 0.005316 0.002285 -0.008552 1.26635 11.83853 0.06155 0.003216 -0.002137 0.002453 1.83083 12.52445 2.38344 0.005494 -0.002802 -0.002794 11.09884 13.07031 3.20780 0.002455 0.000533 -0.000888 10.53615 12.28586 0.93326 0.011409 0.003000 0.006645 1.48780 1.83023 7.56537 -0.001402 -0.002476 0.000324 10.93131 12.22312 7.65769 -0.000526 0.005346 -0.003707 9.80841 1.11285 11.89201 0.001524 -0.001074 -0.001875 9.16688 1.88608 0.73501 0.010676 -0.001864 -0.011821 13.29222 2.67563 1.66124 -0.003591 -0.000128 -0.003498 0.48917 1.85037 12.83357 -0.005239 0.001704 0.007587 8.98857 4.06211 1.17979 -0.000080 -0.000361 -0.001551 7.05761 5.23717 2.19989 0.005863 -0.001107 0.003069 8.46478 4.15392 6.11566 -0.000057 0.000093 0.005547 10.38076 2.91753 5.08722 -0.001707 0.001041 -0.005642 7.25299 9.10162 7.18765 -0.009741 -0.002593 -0.001549 3.12827 6.15827 7.13055 0.000373 0.003825 0.000237 1.11668 10.14535 9.23991 -0.002578 0.001651 -0.000278 13.42583 12.14189 9.88525 0.002106 0.003627 -0.002622 3.58660 0.32569 11.49921 -0.000648 0.003030 -0.000142 4.75100 11.67267 10.99861 -0.005980 0.001124 0.003223 13.23817 3.36773 11.17051 0.005189 -0.000384 0.001791 11.51135 3.42649 9.38248 0.002235 -0.003684 0.003605 1.17096 4.99350 6.86221 -0.007728 -0.003970 0.000929 2.91208 4.39463 8.51492 -0.011226 -0.006722 -0.004175 11.82178 7.29494 3.68356 -0.005754 0.000405 -0.002333 9.73710 8.40942 8.19027 -0.004973 0.000308 0.000193 7.78859 10.65045 2.44457 0.001277 0.000495 -0.000168 6.36443 12.54755 1.72672 -0.000951 0.002936 0.001642 7.86754 1.44361 4.99182 0.002450 -0.009946 -0.001025 9.30268 13.00750 5.71822 0.004311 -0.003203 0.002355 4.01506 2.71874 3.03584 0.002049 0.004590 0.009875 2.83166 3.45802 0.96150 0.010374 -0.002026 0.004439 5.86470 1.53154 11.97767 -0.003645 -0.001216 -0.001296 7.06755 0.86592 0.61443 -0.000301 -0.000805 -0.004964 11.26186 6.62016 10.29537 0.011324 -0.003758 0.007512 3.74628 2.86900 12.13170 -0.007545 -0.002391 -0.009477 ----------------------------------------------------------------------------------- total drift: -0.041217 -0.051175 0.010032 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4391891482 eV energy without entropy= -1428.4865559435 energy(sigma->0) = -1428.45497808 d Force = 0.5192473E-04[ 0.189E-04, 0.850E-04] d Energy = 0.5679356E-04-0.487E-05 d Force = 0.1037204E+00[ 0.104E+00, 0.104E+00] d Ewald = 0.1037204E+00 0.303E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1734077E-03 (-0.9773996E-02) number of electron 692.0000060 magnetization augmentation part 29.5160574 magnetization free energy = -0.142843936645E+04 energy without entropy= -0.142848674444E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1531232E-03 (-0.2011577E-03) number of electron 692.0000060 magnetization augmentation part 29.5160317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9930 0.9930 free energy = -0.142843951958E+04 energy without entropy= -0.142848691017E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.1206585E-04 (-0.5443209E-05) number of electron 692.0000060 magnetization augmentation part 29.5160150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5087 0.9636 2.0539 free energy = -0.142843950751E+04 energy without entropy= -0.142848691131E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.6773189E-06 (-0.3152058E-05) number of electron 692.0000060 magnetization augmentation part 29.5160150 magnetization free energy = -0.142843950819E+04 energy without entropy= -0.142848686479E+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 -57.1038 2 -55.1914 3 -55.2095 4 -57.1247 5 -55.0491 6 -55.2575 7 -55.2733 8 -55.1576 9 -57.1952 10 -57.2185 11 -55.3121 12 -54.3943 13 -54.2762 14 -55.8288 15 -54.3337 16 -54.4490 17 -55.6402 18 -54.2200 19 -54.3156 20 -55.3619 21 -54.3721 22 -54.2089 23 -57.3820 24 -55.4915 25 -55.4865 26 -57.4247 27 -55.3892 28 -55.4967 29 -55.4653 30 -55.3131 31 -57.3618 32 -57.4063 33 -55.2768 34 -54.0779 35 -54.0319 36 -55.3937 37 -53.8466 38 -54.1055 39 -55.5355 40 -54.1031 41 -54.2677 42 -55.2141 43 -54.2292 44 -54.0858 45 -57.2660 46 -55.2952 47 -55.3739 48 -57.2578 49 -55.2411 50 -55.4465 51 -55.2178 52 -55.1653 53 -56.9073 54 -57.4564 55 -55.3356 56 -54.1644 57 -54.2526 58 -55.6616 59 -54.1422 60 -54.2353 61 -55.9404 62 -54.3403 63 -54.5187 64 -55.3620 65 -54.6287 66 -54.4771 67 -57.1754 68 -55.3510 69 -55.3522 70 -57.2399 71 -55.1950 72 -55.2966 73 -55.3422 74 -55.2732 75 -57.2833 76 -57.1338 77 -55.2691 78 -54.1349 79 -54.1871 80 -55.7134 81 -54.0956 82 -54.1488 83 -56.4152 84 -54.9883 85 -54.9802 86 -56.0018 87 -55.1443 88 -54.5858 89 -57.8297 90 -55.5585 91 -55.5655 92 -57.6774 93 -55.3729 94 -55.4006 95 -55.3820 96 -55.3617 97 -57.3060 98 -57.2499 99 -55.3973 100 -54.4973 101 -54.3818 102 -55.8122 103 -54.2639 104 -54.4759 105 -55.4060 106 -53.7349 107 -53.8008 108 -53.5980 109 -53.9292 110 -53.9959 111 -70.2270 112 -70.5673 113 -70.8683 114 -70.8276 115 -70.6438 116 -70.5307 117 -70.5523 118 -70.6550 119 -71.1463 120 -70.7543 121 -77.2289 122 -75.7972 123 -75.7718 124 -75.8986 125 -75.9594 126 -76.8224 127 -76.0561 128 -76.1482 129 -76.1065 130 -76.1129 131 -77.2652 132 -76.0443 133 -75.8943 134 -75.4916 135 -75.7217 136 -77.1594 137 -75.8066 138 -75.9781 139 -75.9723 140 -75.8449 141 -77.0730 142 -76.6556 143 -76.4022 144 -76.0208 145 -75.9412 146 -37.9138 147 -38.0651 148 -37.5841 149 -37.5909 150 -37.7147 151 -37.7297 152 -37.4452 153 -37.4645 154 -37.7120 155 -37.6143 156 -38.3665 157 -38.1739 158 -37.2409 159 -37.3743 160 -36.9237 161 -37.2432 162 -37.2960 163 -37.3825 164 -37.5369 165 -37.3966 166 -38.2474 167 -38.0829 168 -37.2036 169 -37.6762 170 -37.3681 171 -37.3977 172 -37.5758 173 -37.6826 174 -37.9960 175 -37.8343 176 -38.1370 177 -38.2265 178 -37.2364 179 -37.6411 180 -37.3313 181 -37.1637 182 -37.8355 183 -38.0652 184 -38.1441 185 -37.7079 186 -38.2910 187 -38.3250 188 -37.6620 189 -37.6984 190 -37.5540 191 -37.7728 192 -36.8283 193 -36.9965 194 -37.2931 195 -37.5289 196 -39.8115 197 -36.7710 E-fermi : -0.3383 XC(G=0): -7.3939 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9477 2.00000 2 -22.6440 2.00000 3 -22.6305 2.00000 4 -22.5862 2.00000 5 -22.5852 2.00000 6 -22.5367 2.00000 7 -22.5052 2.00000 8 -22.4884 2.00000 9 -22.4211 2.00000 10 -22.3963 2.00000 11 -22.3557 2.00000 12 -22.3524 2.00000 13 -22.3129 2.00000 14 -22.2476 2.00000 15 -22.1799 2.00000 16 -22.0602 2.00000 17 -22.0453 2.00000 18 -21.9313 2.00000 19 -21.8814 2.00000 20 -21.8488 2.00000 21 -21.8411 2.00000 22 -21.8142 2.00000 23 -21.7578 2.00000 24 -21.6949 2.00000 25 -21.4562 2.00000 26 -20.2389 2.00000 27 -19.9140 2.00000 28 -19.8508 2.00000 29 -19.8307 2.00000 30 -19.7340 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3.33509 10.47651 0.58641 -0.001027 -0.002479 -0.001553 12.27045 11.47397 12.53217 0.001257 -0.001386 -0.016748 7.76116 1.05331 10.15299 0.000004 -0.003824 0.004280 4.80716 3.83094 7.92973 0.000117 -0.001788 -0.000551 9.75835 5.76167 13.23779 -0.002112 0.001992 -0.002072 6.48554 8.42880 11.34445 0.001876 0.005307 -0.001818 10.93847 2.77233 2.63140 0.003338 0.002061 0.010972 11.96532 11.27899 5.00290 -0.000379 -0.004091 0.004430 1.52426 1.26491 4.53739 0.001392 -0.001284 0.000090 10.34409 13.32802 10.25399 0.001035 0.001539 -0.002616 2.26070 3.72623 10.96704 -0.008125 -0.000363 -0.009573 1.23297 1.01267 10.79419 -0.005615 0.008913 -0.000919 4.68898 4.43370 5.08235 0.002719 0.000839 -0.002181 8.16816 7.44242 4.84418 -0.001319 -0.002655 -0.001684 2.01439 8.09857 9.12102 0.000165 -0.002277 -0.001228 5.92477 10.59826 9.35012 0.002459 0.002089 -0.000974 6.21189 1.45551 3.13863 -0.002776 0.003852 0.006080 10.51645 5.64323 8.96244 -0.000854 -0.002779 -0.006653 13.04790 4.90184 5.16411 -0.005540 0.003405 -0.006812 8.77953 10.87540 6.92144 0.001721 0.001181 -0.002675 10.24409 9.70371 2.69607 -0.002144 0.003246 0.001057 1.34660 9.89715 11.84555 0.000016 -0.006296 0.003041 1.04273 5.25616 0.47693 -0.004918 -0.001166 0.005160 5.24104 10.34864 2.39906 0.007179 0.001506 -0.003714 5.39189 11.61913 4.52958 -0.002130 -0.002218 -0.004924 2.20479 9.22387 6.16626 -0.002757 0.005478 -0.003148 2.06689 7.94191 4.03863 0.002524 0.008054 0.001668 6.49421 11.56350 6.68120 0.003185 -0.002743 -0.002056 7.52190 0.08630 7.68116 0.002236 -0.003691 0.000530 3.61679 1.73858 8.46185 0.000069 -0.001678 0.002252 2.58234 13.15916 7.47004 0.002769 0.001510 0.000287 5.37951 6.20183 9.63356 0.002259 -0.000021 -0.000997 8.93571 3.30895 11.82456 -0.002820 0.002530 0.005133 10.29600 7.71738 0.77900 -0.000640 0.001668 0.005005 12.04820 9.44639 0.82173 -0.000027 0.004932 0.002430 10.15372 11.47200 10.93306 0.008779 -0.001681 0.002170 8.40587 9.73421 10.85908 0.006102 0.001814 -0.007435 1.26685 11.83839 0.06157 0.004148 -0.002574 0.000630 1.83124 12.52420 2.38354 0.004630 -0.003168 -0.004173 11.09932 13.07025 3.20755 0.000265 0.000888 -0.000921 10.53694 12.28614 0.93298 0.006336 0.002040 0.004460 1.48803 1.83011 7.56524 -0.002448 -0.003572 0.000305 10.93113 12.22330 7.65736 0.003600 0.008269 -0.003521 9.80848 1.11278 11.89193 -0.002188 -0.002505 -0.003828 9.16724 1.88576 0.73491 0.003562 -0.001913 -0.009417 13.29221 2.67517 1.66120 -0.004414 0.000181 -0.003656 0.48905 1.85052 12.83348 -0.002219 0.001303 0.007254 8.98867 4.06211 1.17976 -0.001430 -0.000272 0.003361 7.05789 5.23726 2.19982 0.005437 -0.001172 0.002988 8.46446 4.15420 6.11548 0.001082 -0.000965 0.010587 10.38019 2.91776 5.08727 -0.000181 0.000184 -0.006924 7.25234 9.10150 7.18761 -0.004612 0.000536 -0.001859 3.12769 6.15852 7.13065 0.000525 0.003103 -0.000229 1.11636 10.14537 9.23997 -0.002764 0.002135 -0.000230 13.42576 12.14220 9.88510 0.004514 0.003724 -0.002110 3.58648 0.32550 11.49962 -0.000727 0.002244 -0.000492 4.75057 11.67225 10.99915 -0.001922 0.001001 0.004102 13.23856 3.36767 11.17013 -0.000344 0.003138 0.012534 11.51137 3.42656 9.38250 0.002335 -0.001935 0.001753 1.17064 4.99277 6.86141 -0.002205 -0.001001 -0.004636 2.91191 4.39412 8.51409 -0.004781 -0.006073 -0.004101 11.82168 7.29462 3.68341 -0.005168 0.001062 -0.004815 9.73664 8.40931 8.19017 -0.004481 0.000633 0.000786 7.78845 10.65065 2.44528 0.001490 -0.002689 -0.002615 6.36456 12.54752 1.72721 -0.003266 0.003137 -0.001361 7.86768 1.44354 4.99187 0.001821 -0.005668 0.000787 9.30257 13.00759 5.71855 0.005644 -0.002978 0.003264 4.01561 2.71929 3.03631 0.000599 0.005226 0.010036 2.83201 3.45786 0.96192 0.000559 0.004323 0.003587 5.86408 1.53122 11.97779 0.001523 -0.004433 -0.009366 7.06732 0.86591 0.61435 -0.000897 -0.000367 -0.003810 11.26196 6.61952 10.29549 0.010195 -0.004592 0.006946 3.74593 2.86863 12.13198 -0.010803 -0.000534 -0.015206 ----------------------------------------------------------------------------------- total drift: -0.023419 -0.045405 0.011322 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4395081870 eV energy without entropy= -1428.4868647899 energy(sigma->0) = -1428.45529372 d Force = 0.2972796E-03[ 0.181E-03, 0.414E-03] d Energy = 0.3190388E-03-0.218E-04 d Force =-0.4761460E-01[-0.474E-01,-0.478E-01] d Ewald =-0.4761561E-01 0.102E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000319 1 .order -0.000297 -0.000414 -0.000181 (g-gl).g = 0.142E-02 g.g = 0.126E-02 gl.gl = 0.145E-02 g(Force) = 0.126E-02 g(Stress)= 0.000E+00 ortho = 0.117E-03 gamma = 0.98345 trial = 0.30111 opt step = 0.53403 (harmonic = 0.53403) maximal distance =0.00142479 next E = -1428.439556 (d E = -0.00037) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2447127E-04 (-0.5912758E-02) number of electron 692.0000061 magnetization augmentation part 29.5166573 magnetization free energy = -0.142843953198E+04 energy without entropy= -0.142848696041E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.9883363E-04 (-0.1257485E-03) number of electron 692.0000061 magnetization augmentation part 29.5166074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9509 0.9509 free energy = -0.142843963081E+04 energy without entropy= -0.142848703507E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 3) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.7657552E-05 (-0.3021010E-05) number of electron 692.0000061 magnetization augmentation part 29.5166074 magnetization free energy = -0.142843962316E+04 energy without entropy= -0.142848705133E+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 -57.1041 2 -55.1913 3 -55.2088 4 -57.1244 5 -55.0483 6 -55.2573 7 -55.2732 8 -55.1580 9 -57.1957 10 -57.2180 11 -55.3123 12 -54.3947 13 -54.2766 14 -55.8291 15 -54.3342 16 -54.4490 17 -55.6401 18 -54.2199 19 -54.3154 20 -55.3617 21 -54.3719 22 -54.2087 23 -57.3815 24 -55.4914 25 -55.4862 26 -57.4247 27 -55.3889 28 -55.4961 29 -55.4646 30 -55.3129 31 -57.3620 32 -57.4066 33 -55.2768 34 -54.0776 35 -54.0316 36 -55.3938 37 -53.8473 38 -54.1057 39 -55.5355 40 -54.1032 41 -54.2680 42 -55.2135 43 -54.2285 44 -54.0845 45 -57.2658 46 -55.2953 47 -55.3744 48 -57.2579 49 -55.2414 50 -55.4467 51 -55.2182 52 -55.1654 53 -56.9070 54 -57.4562 55 -55.3354 56 -54.1645 57 -54.2525 58 -55.6618 59 -54.1422 60 -54.2353 61 -55.9408 62 -54.3408 63 -54.5190 64 -55.3626 65 -54.6289 66 -54.4772 67 -57.1753 68 -55.3513 69 -55.3523 70 -57.2397 71 -55.1946 72 -55.2966 73 -55.3424 74 -55.2736 75 -57.2837 76 -57.1335 77 -55.2687 78 -54.1347 79 -54.1868 80 -55.7134 81 -54.0954 82 -54.1484 83 -56.4159 84 -54.9871 85 -54.9797 86 -56.0017 87 -55.1451 88 -54.5864 89 -57.8297 90 -55.5584 91 -55.5653 92 -57.6780 93 -55.3733 94 -55.4008 95 -55.3818 96 -55.3616 97 -57.3062 98 -57.2489 99 -55.3986 100 -54.4973 101 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-6.7657 2.00000 182 -6.7495 2.00000 183 -6.6999 2.00000 184 -6.6920 2.00000 185 -6.6421 2.00000 186 -6.6377 2.00000 187 -6.6132 2.00000 188 -6.5897 2.00000 189 -6.5388 2.00000 190 -6.5268 2.00000 191 -6.4727 2.00000 192 -6.4317 2.00000 193 -6.4118 2.00000 194 -6.3891 2.00000 195 -6.3523 2.00000 196 -6.3321 2.00000 197 -6.3288 2.00000 198 -6.3106 2.00000 199 -6.2905 2.00000 200 -6.2460 2.00000 201 -6.2266 2.00000 202 -6.1822 2.00000 203 -6.1475 2.00000 204 -6.1340 2.00000 205 -6.1027 2.00000 206 -6.0781 2.00000 207 -6.0640 2.00000 208 -6.0525 2.00000 209 -6.0053 2.00000 210 -5.9829 2.00000 211 -5.9615 2.00000 212 -5.9485 2.00000 213 -5.9052 2.00000 214 -5.8956 2.00000 215 -5.8711 2.00000 216 -5.8603 2.00000 217 -5.8442 2.00000 218 -5.8195 2.00000 219 -5.8080 2.00000 220 -5.7782 2.00000 221 -5.7519 2.00000 222 -5.7241 2.00000 223 -5.7067 2.00000 224 -5.6634 2.00000 225 -5.6444 2.00000 226 -5.6330 2.00000 227 -5.5918 2.00000 228 -5.5703 2.00000 229 -5.5279 2.00000 230 -5.5040 2.00000 231 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4396231571 eV energy without entropy= -1428.4870513259 energy(sigma->0) = -1428.45543255 d Force = 0.1000170E-03[ 0.604E-04, 0.140E-03] d Energy = 0.1149700E-03-0.150E-04 d Force =-0.3654120E-01[-0.364E-01,-0.367E-01] d Ewald =-0.3654070E-01-0.500E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4630455E-03 (-0.2337400E-01) number of electron 692.0000063 magnetization augmentation part 29.5179154 magnetization free energy = -0.142843916777E+04 energy without entropy= -0.142848662685E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3655458E-03 (-0.4797312E-03) number of electron 692.0000063 magnetization augmentation part 29.5178518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9928 0.9928 free energy = -0.142843953331E+04 energy without entropy= -0.142848700398E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.2892187E-04 (-0.1302145E-04) number of electron 692.0000063 magnetization augmentation part 29.5178206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5052 0.9616 2.0489 free energy = -0.142843950439E+04 energy without entropy= -0.142848699945E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 4) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1258006E-05 (-0.7371832E-05) number of electron 692.0000063 magnetization augmentation part 29.5178206 magnetization free energy = -0.142843950565E+04 energy without entropy= -0.142848692352E+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 -57.1027 2 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-203.76783 2226.09620 1108.31292 Hartree 5966.23599 9588.61879 6478.97842 -329.15776 1132.25875 204.50407 E(xc) -2772.86856 -2774.86758 -2772.62053 1.01627 5.73951 4.85191 Local -10767.74707-18322.07266-12143.61990 560.35027 -3288.11790 -1233.37862 n-local -1260.37388 -1259.06808 -1258.41055 -8.15399 -0.07158 -5.09868 augment 137.00516 139.35608 140.76623 -0.38613 2.31427 0.20976 Kinetic 11610.42546 11708.44270 11666.16705 -18.55476 -79.22533 -75.11076 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4836519 -13.9733217 -16.1914732 1.3460776 -1.0060878 4.2905953 in kB -12.1758979 -9.2047686 -10.6659509 0.8867135 -0.6627490 2.8263814 external PRESSURE = -10.6822058 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal 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0.001244 0.69413 0.52878 5.03791 -0.002111 -0.004001 -0.015624 0.62248 1.17021 7.59389 0.015296 0.017336 0.001013 13.32024 0.96868 8.74030 -0.006042 -0.004934 0.013272 12.15484 0.20722 8.71327 0.004487 0.009999 0.004430 11.79308 12.89300 7.62541 -0.019575 -0.015637 -0.005247 11.45639 0.31603 10.00562 0.005233 0.005318 0.010206 0.04854 1.49446 10.15470 0.004703 0.017925 -0.000102 11.92498 1.47411 12.16768 0.004776 -0.005292 -0.009289 10.57589 1.48462 12.56762 0.016158 -0.003027 -0.009217 10.21442 1.92668 0.43484 -0.008706 0.006215 0.003356 11.18738 2.39278 1.32010 -0.008284 -0.001921 -0.010446 12.53197 2.35826 0.94446 0.011402 0.017798 0.033353 12.90240 1.89065 13.09098 -0.012151 -0.009428 -0.021476 9.78739 3.38857 3.06981 0.020745 -0.012195 -0.013301 8.84636 4.02773 2.25669 -0.005634 0.002016 -0.051712 7.77131 4.70736 2.83342 -0.015452 0.009868 -0.011355 7.62787 4.75377 4.21755 0.000931 -0.001986 0.000793 8.56596 4.10085 5.02943 0.003060 -0.001508 -0.026832 9.63529 3.41721 4.46384 -0.001296 -0.003961 0.024428 5.38797 5.38263 5.36882 -0.031122 -0.016283 -0.002039 5.11361 6.52376 6.31602 0.021366 -0.012400 -0.018414 6.22449 7.37620 6.30691 0.002580 -0.001986 0.002509 7.16827 6.88663 5.28012 -0.006645 0.017089 0.006172 6.37542 8.45283 7.17728 0.000794 -0.013316 -0.014513 5.30791 8.65856 8.03809 -0.011418 -0.007332 0.004096 4.15266 7.87531 7.99780 -0.006457 -0.003648 0.001001 4.02287 6.77493 7.14808 -0.008885 -0.001838 -0.000823 3.15273 8.49790 8.90993 0.011967 0.008485 0.000384 5.11237 9.75641 9.01300 -0.025062 -0.003475 0.004085 3.05215 10.78844 9.97863 -0.008152 -0.002511 -0.001219 1.69020 10.94597 9.69899 0.013826 -0.001072 0.003424 1.02390 12.11697 10.04757 -0.013342 0.002423 0.000402 1.72983 13.19391 10.59131 -0.001200 -0.015906 -0.003282 3.05751 12.99445 10.98373 -0.001775 0.005090 0.004048 3.71193 11.79523 10.70425 -0.018881 -0.001821 -0.002305 1.49589 3.64689 9.99928 -0.048095 -0.032443 -0.033805 0.09563 3.06874 10.15951 0.036051 -0.004009 -0.042515 12.56744 3.59176 9.17359 0.019757 -0.001006 0.003011 12.96355 4.29784 8.08899 -0.000913 -0.018968 0.036075 0.90122 4.51978 7.80460 -0.027839 -0.013271 0.005978 1.85954 4.17921 8.69572 0.009026 0.011716 -0.016140 11.07092 5.85497 7.88496 -0.005435 0.003521 0.009484 10.86506 6.98597 6.97635 -0.011539 0.013468 0.004058 11.50936 6.70666 5.76226 0.003912 -0.007451 0.001185 12.29626 5.46076 5.94302 -0.017157 0.013254 0.008790 11.38645 7.53848 4.65236 -0.018939 0.017303 0.014078 10.62922 8.68465 4.87527 0.008747 -0.009890 0.005435 10.10734 9.01084 6.12911 0.012209 -0.005495 0.006994 10.18409 8.16871 7.22582 0.010599 -0.022324 -0.011378 9.33459 10.26195 6.01269 -0.017728 -0.005072 0.015126 10.10032 9.67673 3.90446 0.000725 0.007214 -0.088692 8.61659 11.70349 4.13719 0.002257 0.009925 -0.002560 7.81624 11.59108 2.99683 0.002414 -0.011275 0.000987 7.02364 12.66286 2.58726 -0.000777 -0.011722 -0.012549 7.03534 0.37994 3.33116 -0.020131 0.048386 0.009385 7.87769 0.50564 4.44079 0.012806 -0.013440 0.002511 8.66958 12.91444 4.83914 0.000645 -0.000468 0.007731 5.58560 1.73875 1.93820 0.000687 -0.003267 0.021774 4.39852 2.46813 2.04749 -0.002324 0.001528 -0.029225 3.75047 2.87425 0.88311 0.040713 -0.027343 0.024307 4.26832 2.54643 13.02979 0.003652 -0.001459 0.035959 5.45159 1.81331 12.94611 -0.016672 0.009742 0.022679 6.13054 1.41679 0.69391 0.005315 -0.006945 -0.021976 12.04845 6.87029 10.90330 -0.002498 0.015385 -0.009783 3.41073 8.48021 1.82392 -0.009576 -0.014011 -0.013156 6.19528 2.15582 8.79265 0.005861 0.015677 0.014779 8.40037 7.45604 12.31173 0.002151 0.012631 -0.000086 13.41061 13.00752 4.35160 -0.007171 -0.004769 0.017721 12.28239 1.05636 10.85198 -0.008455 -0.001131 -0.004461 6.69837 5.63567 4.86002 -0.003534 -0.004286 0.006662 3.75556 9.66292 9.44968 -0.000779 -0.006155 -0.003463 12.04067 5.02351 7.28743 -0.016610 0.020007 -0.029686 9.31132 10.58415 4.65252 0.012869 -0.015356 0.022345 3.77936 11.10405 6.69493 -0.008167 -0.008360 0.004190 12.16206 4.85872 12.06905 0.005020 0.004957 0.000114 12.52551 8.96375 10.00879 0.001190 0.019634 -0.015691 3.10545 6.23526 2.44273 0.003791 -0.008074 0.009242 3.33581 10.47601 0.58613 -0.006683 -0.010989 -0.003897 12.27150 11.47492 12.53207 -0.008410 -0.019302 -0.044707 7.76092 1.05338 10.15472 -0.000870 0.000123 0.003742 4.80875 3.83105 7.92960 -0.028414 0.009195 -0.024513 9.75737 5.76253 13.23938 0.020350 -0.000905 0.012595 6.48523 8.42956 11.34452 0.008777 0.004749 0.000614 10.93804 2.77186 2.63092 0.000247 0.006741 0.026054 11.96541 11.27937 5.00235 -0.008226 -0.018219 0.005610 1.52510 1.26401 4.53676 0.004943 0.003325 0.004472 10.34421 13.32868 10.25287 -0.006714 -0.002315 -0.000518 2.26121 3.72648 10.96558 0.032098 0.006857 0.042879 1.23299 1.01268 10.79371 -0.005932 0.022157 0.003572 4.68747 4.43395 5.08154 0.026474 0.023534 0.005991 8.16705 7.44276 4.84413 -0.000372 -0.004391 -0.000212 2.01352 8.09867 9.12148 -0.008314 -0.008918 -0.001503 5.92374 10.59809 9.35034 0.016316 0.011320 0.001347 6.21271 1.45578 3.13870 0.000098 0.001051 0.005239 10.51682 5.64334 8.96267 0.003761 -0.004697 -0.017711 13.04685 4.90156 5.16333 0.008241 -0.006778 -0.017930 8.77957 10.87476 6.92180 0.001446 0.006588 -0.003433 10.24413 9.70444 2.69640 -0.005291 0.000901 0.049462 1.34711 9.89602 11.84499 -0.000539 -0.014203 0.006049 1.04230 5.25568 0.47815 -0.005438 -0.004628 0.007415 5.24095 10.34775 2.39918 0.016733 0.006910 -0.011272 5.39211 11.61826 4.52944 0.001281 0.002875 -0.003303 2.20414 9.22507 6.16618 -0.001442 0.004510 -0.005792 2.06651 7.94327 4.03898 -0.001028 0.002979 -0.001290 6.49422 11.56361 6.68149 0.008720 -0.007972 -0.003716 7.52183 0.08590 7.68239 0.006724 -0.002814 -0.000173 3.61720 1.73840 8.46289 0.002136 -0.000034 0.001736 2.58265 13.15980 7.47018 0.001837 0.002365 0.001114 5.38059 6.20233 9.63345 -0.009545 0.009132 -0.007369 8.93512 3.30933 11.82619 0.001768 -0.000636 0.008528 10.29596 7.71924 0.77883 -0.000566 -0.001679 0.009632 12.04806 9.44789 0.82162 -0.003417 0.004464 -0.000577 10.15547 11.47155 10.93074 0.009362 -0.010518 0.011003 8.40755 9.73425 10.85747 0.008530 0.000459 -0.005088 1.26801 11.83808 0.06160 0.006251 -0.003484 -0.003093 1.83222 12.52361 2.38377 0.002459 -0.004176 -0.007639 11.10044 13.07013 3.20695 -0.004838 0.001957 -0.000685 10.53876 12.28677 0.93235 -0.005520 -0.000069 -0.001012 1.48858 1.82984 7.56494 -0.004651 -0.006203 0.000229 10.93073 12.22373 7.65659 0.012820 0.014956 -0.003104 9.80865 1.11259 11.89176 -0.010517 -0.005937 -0.008352 9.16810 1.88501 0.73467 -0.012645 -0.002283 -0.003864 13.29219 2.67410 1.66110 -0.006016 0.000729 -0.003913 0.48877 1.85086 12.83327 0.004938 0.000461 0.006575 8.98889 4.06211 1.17969 -0.004266 0.000051 0.014577 7.05855 5.23748 2.19966 0.004630 -0.001193 0.002863 8.46372 4.15484 6.11508 0.003722 -0.003237 0.021851 10.37888 2.91829 5.08741 0.003374 -0.001707 -0.010053 7.25084 9.10123 7.18749 0.007408 0.008209 -0.002616 3.12634 6.15910 7.13090 0.001048 0.001880 -0.001334 1.11561 10.14542 9.24010 -0.003271 0.003270 -0.000036 13.42560 12.14294 9.88473 0.010334 0.004086 -0.000942 3.58621 0.32506 11.50057 -0.000878 0.000274 -0.001116 4.74958 11.67127 11.00042 0.007562 0.000581 0.006512 13.23946 3.36753 11.16926 -0.013094 0.011404 0.037425 11.51141 3.42672 9.38256 0.002638 0.002149 -0.002566 1.16990 4.99109 6.85955 0.010778 0.005207 -0.017570 2.91150 4.39294 8.51215 0.010508 -0.004878 -0.004323 11.82145 7.29390 3.68307 -0.003877 0.002561 -0.010523 9.73558 8.40904 8.18995 -0.003514 0.001425 0.002193 7.78812 10.65112 2.44693 0.002138 -0.009817 -0.008065 6.36487 12.54745 1.72837 -0.008277 0.003720 -0.007946 7.86799 1.44338 4.99198 0.000558 0.003798 0.004710 9.30230 13.00780 5.71931 0.008652 -0.002371 0.005161 4.01689 2.72055 3.03743 -0.002272 0.006908 0.010356 2.83282 3.45750 0.96289 -0.021953 0.019138 0.001690 5.86263 1.53046 11.97807 0.013343 -0.011996 -0.028009 7.06679 0.86590 0.61417 -0.002531 0.000829 -0.001094 11.26222 6.61803 10.29575 0.007427 -0.006694 0.005582 3.74513 2.86777 12.13264 -0.017862 0.003285 -0.027867 ----------------------------------------------------------------------------------- total drift: -0.016254 -0.043358 0.011860 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4395056510 eV energy without entropy= -1428.4869235196 energy(sigma->0) = -1428.45531161 d Force =-0.1663317E-03[-0.453E-03, 0.121E-03] d Energy =-0.1175061E-03-0.488E-04 d Force =-0.7231911E-01[-0.718E-01,-0.728E-01] d Ewald =-0.7231798E-01-0.113E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.7250621E-04 (-0.1460383E-01) number of electron 692.0000061 magnetization augmentation part 29.5167548 magnetization free energy = -0.142843943189E+04 energy without entropy= -0.142848684374E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2281176E-03 (-0.3021979E-03) number of electron 692.0000061 magnetization augmentation part 29.5168126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 0.9691 free energy = -0.142843966000E+04 energy without entropy= -0.142848706830E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.2141831E-04 (-0.7991761E-05) number of electron 692.0000061 magnetization augmentation part 29.5168144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4829 0.9751 1.9908 free energy = -0.142843963859E+04 energy without entropy= -0.142848702621E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 4) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.1685534E-05 (-0.4279320E-05) number of electron 692.0000061 magnetization augmentation part 29.5168144 magnetization free energy = -0.142843963690E+04 energy without entropy= -0.142848708340E+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 -57.1039 2 -55.1912 3 -55.2086 4 -57.1245 5 -55.0481 6 -55.2572 7 -55.2731 8 -55.1579 9 -57.1956 10 -57.2179 11 -55.3124 12 -54.3948 13 -54.2767 14 -55.8292 15 -54.3344 16 -54.4491 17 -55.6400 18 -54.2198 19 -54.3153 20 -55.3617 21 -54.3719 22 -54.2086 23 -57.3813 24 -55.4913 25 -55.4861 26 -57.4249 27 -55.3888 28 -55.4960 29 -55.4644 30 -55.3128 31 -57.3621 32 -57.4065 33 -55.2767 34 -54.0776 35 -54.0315 36 -55.3937 37 -53.8473 38 -54.1057 39 -55.5350 40 -54.1025 41 -54.2673 42 -55.2127 43 -54.2279 44 -54.0838 45 -57.2655 46 -55.2951 47 -55.3743 48 -57.2574 49 -55.2413 50 -55.4466 51 -55.2180 52 -55.1652 53 -56.9067 54 -57.4561 55 -55.3350 56 -54.1642 57 -54.2521 58 -55.6614 59 -54.1419 60 -54.2351 61 -55.9410 62 -54.3411 63 -54.5193 64 -55.3631 65 -54.6293 66 -54.4775 67 -57.1753 68 -55.3515 69 -55.3523 70 -57.2401 71 -55.1946 72 -55.2966 73 -55.3425 74 -55.2737 75 -57.2835 76 -57.1335 77 -55.2683 78 -54.1344 79 -54.1865 80 -55.7131 81 -54.0951 82 -54.1481 83 -56.4162 84 -54.9870 85 -54.9799 86 -56.0017 87 -55.1454 88 -54.5864 89 -57.8301 90 -55.5588 91 -55.5656 92 -57.6784 93 -55.3736 94 -55.4011 95 -55.3820 96 -55.3619 97 -57.3063 98 -57.2488 99 -55.3987 100 -54.4972 101 -54.3820 102 -55.8129 103 -54.2648 104 -54.4768 105 -55.4062 106 -53.7352 107 -53.8001 108 -53.5983 109 -53.9288 110 -53.9955 111 -70.2272 112 -70.5664 113 -70.8668 114 -70.8271 115 -70.6421 116 -70.5291 117 -70.5533 118 -70.6536 119 -71.1481 120 -70.7565 121 -77.2278 122 -75.7979 123 -75.7713 124 -75.9005 125 -75.9582 126 -76.8254 127 -76.0556 128 -76.1477 129 -76.1072 130 -76.1145 131 -77.2635 132 -76.0446 133 -75.8944 134 -75.4904 135 -75.7241 136 -77.1603 137 -75.8073 138 -75.9762 139 -75.9745 140 -75.8440 141 -77.0732 142 -76.6554 143 -76.4043 144 -76.0212 145 -75.9367 146 -37.9127 147 -38.0652 148 -37.5860 149 -37.5915 150 -37.7148 151 -37.7302 152 -37.4462 153 -37.4644 154 -37.7119 155 -37.6143 156 -38.3681 157 -38.1747 158 -37.2417 159 -37.3731 160 -36.9224 161 -37.2433 162 -37.2951 163 -37.3812 164 -37.5368 165 -37.3967 166 -38.2468 167 -38.0820 168 -37.2043 169 -37.6773 170 -37.3673 171 -37.3987 172 -37.5746 173 -37.6828 174 -37.9985 175 -37.8342 176 -38.1388 177 -38.2265 178 -37.2361 179 -37.6396 180 -37.3305 181 -37.1644 182 -37.8383 183 -38.0648 184 -38.1470 185 -37.7095 186 -38.2927 187 -38.3258 188 -37.6627 189 -37.6992 190 -37.5552 191 -37.7735 192 -36.8286 193 -36.9990 194 -37.2959 195 -37.5276 196 -39.8114 197 -36.7732 E-fermi : -0.3385 XC(G=0): -7.3939 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9482 2.00000 2 -22.6454 2.00000 3 -22.6299 2.00000 4 -22.5864 2.00000 5 -22.5844 2.00000 6 -22.5375 2.00000 7 -22.5041 2.00000 8 -22.4875 2.00000 9 -22.4231 2.00000 10 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0.005290 -0.001118 0.002991 8.46411 4.15450 6.11530 0.002294 -0.001928 0.015830 10.37957 2.91801 5.08734 0.001494 -0.000710 -0.008366 7.25163 9.10138 7.18755 0.001002 0.004268 -0.002276 3.12705 6.15880 7.13077 0.000788 0.002776 -0.000757 1.11601 10.14539 9.24003 -0.003054 0.002675 -0.000075 13.42568 12.14255 9.88493 0.007360 0.004006 -0.001587 3.58635 0.32529 11.50007 -0.000760 0.001249 -0.000511 4.75010 11.67179 10.99975 0.002587 0.000598 0.005591 13.23899 3.36761 11.16972 -0.006282 0.007070 0.024189 11.51139 3.42664 9.38253 0.002566 0.000071 -0.000243 1.17029 4.99197 6.86053 0.004088 0.001513 -0.010902 2.91172 4.39356 8.51317 0.002515 -0.005818 -0.004544 11.82157 7.29428 3.68325 -0.004612 0.001697 -0.007555 9.73614 8.40918 8.19007 -0.004153 0.000956 0.001482 7.78829 10.65088 2.44606 0.001958 -0.005995 -0.004947 6.36470 12.54749 1.72776 -0.005303 0.003642 -0.004165 7.86783 1.44346 4.99192 0.001311 -0.001282 0.002553 9.30244 13.00769 5.71891 0.007161 -0.002685 0.004239 4.01622 2.71989 3.03684 -0.000358 0.006145 0.010194 2.83239 3.45769 0.96238 -0.010159 0.011545 0.002718 5.86340 1.53086 11.97792 0.007119 -0.008145 -0.018334 7.06707 0.86591 0.61427 -0.001831 0.000271 -0.002431 11.26208 6.61882 10.29561 0.009137 -0.005922 0.006501 3.74555 2.86822 12.13229 -0.013853 0.000997 -0.020779 ----------------------------------------------------------------------------------- total drift: -0.041633 -0.051194 0.006322 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4396369006 eV energy without entropy= -1428.4870833986 energy(sigma->0) = -1428.45545240 d Force = 0.1444473E-03[-0.691E-04, 0.358E-03] d Energy = 0.1312496E-03 0.132E-04 d Force = 0.5702869E-01[ 0.573E-01, 0.567E-01] d Ewald = 0.5702759E-01 0.111E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1702056E-03 (-0.7238652E-02) number of electron 692.0000062 magnetization augmentation part 29.5170995 magnetization free energy = -0.142843980879E+04 energy without entropy= -0.142848717967E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1120361E-03 (-0.1473818E-03) number of electron 692.0000062 magnetization augmentation part 29.5171354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9618 0.9618 free energy = -0.142843992083E+04 energy without entropy= -0.142848733576E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 3) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.1010943E-04 (-0.3696157E-05) number of electron 692.0000062 magnetization augmentation part 29.5171332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5087 0.9748 2.0427 free energy = -0.142843991072E+04 energy without entropy= -0.142848730394E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.5022594E-06 (-0.2484277E-05) number of electron 692.0000062 magnetization augmentation part 29.5171332 magnetization free energy = -0.142843991022E+04 energy without entropy= -0.142848728160E+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 -57.1041 2 -55.1914 3 -55.2091 4 -57.1252 5 -55.0490 6 -55.2576 7 -55.2732 8 -55.1577 9 -57.1951 10 -57.2182 11 -55.3123 12 -54.3944 13 -54.2761 14 -55.8289 15 -54.3337 16 -54.4487 17 -55.6400 18 -54.2199 19 -54.3150 20 -55.3617 21 -54.3718 22 -54.2087 23 -57.3815 24 -55.4918 25 -55.4865 26 -57.4253 27 -55.3891 28 -55.4967 29 -55.4650 30 -55.3132 31 -57.3622 32 -57.4068 33 -55.2768 34 -54.0776 35 -54.0315 36 -55.3939 37 -53.8471 38 -54.1058 39 -55.5350 40 -54.1023 41 -54.2673 42 -55.2132 43 -54.2284 44 -54.0843 45 -57.2658 46 -55.2954 47 -55.3742 48 -57.2572 49 -55.2409 50 -55.4463 51 -55.2179 52 -55.1655 53 -56.9063 54 -57.4569 55 -55.3352 56 -54.1640 57 -54.2516 58 -55.6612 59 -54.1418 60 -54.2353 61 -55.9401 62 -54.3397 63 -54.5180 64 -55.3618 65 -54.6283 66 -54.4764 67 -57.1755 68 -55.3514 69 -55.3520 70 -57.2396 71 -55.1947 72 -55.2968 73 -55.3422 74 -55.2731 75 -57.2833 76 -57.1339 77 -55.2687 78 -54.1348 79 -54.1866 80 -55.7136 81 -54.0956 82 -54.1485 83 -56.4169 84 -54.9877 85 -54.9803 86 -56.0021 87 -55.1450 88 -54.5860 89 -57.8307 90 -55.5588 91 -55.5655 92 -57.6778 93 -55.3737 94 -55.4009 95 -55.3821 96 -55.3621 97 -57.3054 98 -57.2486 99 -55.3970 100 -54.4962 101 -54.3812 102 -55.8120 103 -54.2635 104 -54.4755 105 -55.4062 106 -53.7351 107 -53.8000 108 -53.5983 109 -53.9287 110 -53.9956 111 -70.2284 112 -70.5668 113 -70.8673 114 -70.8273 115 -70.6425 116 -70.5294 117 -70.5522 118 -70.6539 119 -71.1483 120 -70.7544 121 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-75.11344 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5463986 -13.9712980 -16.3484740 1.3878926 -1.0002967 4.2494444 in kB -12.2172315 -9.2034355 -10.7693734 0.9142586 -0.6589342 2.7992737 external PRESSURE = -10.7300135 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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entropy= -1428.4872816017 energy(sigma->0) = -1428.45570068 d Force = 0.2766812E-03[ 0.190E-03, 0.363E-03] d Energy = 0.2733155E-03 0.337E-05 d Force = 0.2607216E+00[ 0.261E+00, 0.261E+00] d Ewald = 0.2607234E+00-0.179E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000273 1 .order -0.000277 -0.000363 -0.000190 (g-gl).g = 0.170E-02 g.g = 0.175E-02 gl.gl = 0.126E-02 g(Force) = 0.175E-02 g(Stress)= 0.000E+00 ortho = 0.188E-03 gamma = 1.35071 trial = 0.18096 opt step = 0.37965 (harmonic = 0.37965) maximal distance =0.00145721 next E = -1428.440018 (d E = -0.00038) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4367024E-04 (-0.8802940E-02) number of electron 692.0000063 magnetization augmentation part 29.5173778 magnetization free energy = -0.142843995439E+04 energy without entropy= -0.142848729495E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1426448E-03 (-0.1833847E-03) number of electron 692.0000063 magnetization augmentation part 29.5174130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9555 0.9555 free energy = -0.142844009703E+04 energy without entropy= -0.142848747090E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 3) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) : 0.1109306E-04 (-0.4651827E-05) number of electron 692.0000063 magnetization augmentation part 29.5174195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4918 0.9536 2.0299 free energy = -0.142844008594E+04 energy without entropy= -0.142848744269E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 4) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.3588939E-06 (-0.3062064E-05) number of electron 692.0000063 magnetization augmentation part 29.5174195 magnetization free energy = -0.142844008630E+04 energy without entropy= -0.142848740822E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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-------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3836.31995 0.38864 -3032.12137 -202.89303 2225.84439 1108.47779 Hartree 5965.85071 9587.95921 6479.38307 -329.02253 1131.98417 204.73141 E(xc) -2772.86130 -2774.85981 -2772.61274 1.01863 5.73941 4.85165 Local -10766.99262-18320.92691-12144.31838 559.50010 -3287.56575 -1233.79452 n-local -1260.36158 -1259.04784 -1258.39318 -8.16349 -0.07253 -5.09075 augment 137.00333 139.35385 140.76539 -0.38721 2.31493 0.21097 Kinetic 11610.39105 11708.37802 11666.13169 -18.64047 -79.24649 -75.10534 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4728159 -13.9372931 -16.3479883 1.4119923 -1.0018753 4.2812127 in kB -12.1687598 -9.1810352 -10.7690535 0.9301340 -0.6599741 2.8202007 external PRESSURE = -10.7062828 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now 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12.57376 12.31293 5.24484 -0.002293 0.003174 -0.007524 12.62094 13.03159 6.52314 -0.003538 -0.014283 -0.007226 0.20518 0.47979 6.45953 0.002643 0.000101 0.007483 0.69428 0.52860 5.03774 0.001671 0.000397 -0.010306 0.62273 1.17037 7.59384 -0.000831 0.003273 -0.001698 13.32025 0.96877 8.74025 0.002756 -0.002171 0.006162 12.15494 0.20738 8.71316 -0.003472 0.001135 -0.002367 11.79282 12.89292 7.62524 0.003431 0.004531 -0.001829 11.45648 0.31621 10.00552 -0.001252 0.001952 0.005285 0.04873 1.49467 10.15458 -0.002883 0.011571 -0.003170 11.92498 1.47404 12.16755 0.002459 -0.005209 -0.009681 10.57591 1.48447 12.56753 0.011223 -0.001839 -0.006027 10.21436 1.92658 0.43485 -0.002402 0.002176 -0.007464 11.18731 2.39263 1.31991 -0.001827 0.003914 0.006920 12.53203 2.35832 0.94491 0.000101 0.001668 -0.006950 12.90230 1.89054 13.09077 -0.011922 0.000031 0.002702 9.78749 3.38841 3.06956 0.003196 -0.001075 -0.008172 8.84629 4.02775 2.25611 -0.003849 -0.002250 -0.011216 7.77123 4.70746 2.83328 -0.002255 0.000414 -0.008325 7.62784 4.75373 4.21748 -0.005474 0.004476 -0.004579 8.56596 4.10087 5.02912 -0.005954 0.002947 0.000290 9.63503 3.41729 4.46386 0.008577 -0.009206 0.004582 5.38746 5.38254 5.36872 -0.000669 0.011369 0.000888 5.11349 6.52380 6.31571 0.000953 -0.010833 -0.005627 6.22420 7.37628 6.30682 0.002581 -0.007475 -0.004325 7.16793 6.88690 5.28023 -0.003418 0.002511 -0.003842 6.37519 8.45263 7.17695 -0.005639 0.001603 0.002948 5.30757 8.65836 8.03806 -0.001549 -0.000205 0.002450 4.15240 7.87526 7.99780 -0.007787 -0.004640 0.000515 4.02252 6.77498 7.14798 0.003588 -0.001358 -0.007695 3.15262 8.49789 8.91002 -0.002340 0.001463 0.001241 5.11199 9.75636 9.01312 -0.006280 0.005325 0.003954 3.05189 10.78832 9.97878 -0.004438 -0.004038 -0.001302 1.69019 10.94593 9.69907 -0.000145 0.003044 0.002164 1.02377 12.11709 10.04761 -0.003230 -0.004614 -0.000876 1.72975 13.19386 10.59136 -0.002767 -0.006537 -0.001008 3.05738 12.99441 10.98398 -0.003035 0.001988 0.002026 3.71160 11.79505 10.70446 -0.009106 0.001158 0.002663 1.49572 3.64664 9.99912 -0.015734 -0.018400 -0.031544 0.09603 3.06888 10.15895 0.016775 -0.003621 -0.007011 12.56763 3.59186 9.17353 0.009057 -0.005266 0.006586 12.96357 4.29766 8.08901 -0.005242 -0.004835 0.014520 0.90112 4.51944 7.80418 -0.019066 -0.010673 0.005398 1.85974 4.17908 8.69525 -0.009723 0.004676 -0.007951 11.07086 5.85492 7.88498 -0.001864 0.010870 -0.007654 10.86470 6.98596 6.97638 0.003619 -0.004120 -0.007265 11.50921 6.70640 5.76215 -0.006599 0.008345 0.001169 12.29597 5.46072 5.94295 -0.006168 0.006435 -0.006974 11.38607 7.53866 4.65229 -0.002753 -0.007622 0.010118 10.62921 8.68452 4.87520 -0.003986 0.009720 0.004501 10.10723 9.01077 6.12904 0.012279 -0.009484 0.007425 10.18404 8.16839 7.22572 -0.002936 -0.002045 -0.004845 9.33437 10.26189 6.01285 -0.006233 -0.012358 -0.002691 10.10035 9.67693 3.90391 -0.006640 -0.000081 -0.001545 8.61652 11.70380 4.13728 0.013384 -0.005787 0.007325 7.81639 11.59105 2.99713 -0.007869 -0.003723 -0.009398 7.02371 12.66286 2.58735 -0.000766 0.001018 -0.004041 7.03526 0.38044 3.33130 -0.006708 0.015024 0.003875 7.87793 0.50545 4.44083 0.003822 0.006214 0.003790 8.66968 12.91446 4.83932 0.002729 0.000268 0.009669 5.58569 1.73882 1.93853 0.002531 -0.002876 0.002764 4.39866 2.46836 2.04746 0.009476 -0.006415 0.005804 3.75098 2.87395 0.88339 -0.001763 0.000452 0.019823 4.26820 2.54633 13.03027 -0.002328 0.000845 -0.001011 5.45135 1.81324 12.94624 -0.009166 0.005143 0.005346 6.13044 1.41682 0.69374 0.005683 -0.007274 -0.000313 12.04841 6.87003 10.90333 -0.004714 0.004533 -0.004683 3.41058 8.47995 1.82372 -0.002861 -0.003244 0.001849 6.19539 2.15582 8.79300 0.003527 0.014160 0.012814 8.40044 7.45640 12.31170 -0.000090 0.002449 -0.002420 13.41075 13.00742 4.35166 -0.004165 -0.004085 0.003532 12.28226 1.05643 10.85173 -0.000006 0.006131 0.001681 6.69822 5.63562 4.86007 -0.003505 -0.001563 0.007983 3.75532 9.66280 9.44982 0.000274 -0.003836 -0.001902 12.04048 5.02364 7.28697 -0.006360 0.003501 -0.008730 9.31129 10.58427 4.65268 0.010418 -0.012743 0.016850 3.77927 11.10408 6.69498 -0.005798 -0.002931 0.005355 12.16198 4.85847 12.06937 -0.001901 -0.004086 -0.000170 12.52566 8.96347 10.00870 0.003494 -0.003831 0.000936 3.10538 6.23531 2.44304 0.000342 0.000539 0.002558 3.33595 10.47578 0.58601 -0.006143 -0.012303 -0.003191 12.27169 11.47498 12.53151 -0.001198 -0.008922 -0.024455 7.76085 1.05338 10.15523 -0.004305 0.008730 0.003331 4.80894 3.83114 7.92936 -0.002325 -0.001315 -0.001860 9.75725 5.76276 13.23986 0.004470 0.004355 0.000439 6.48525 8.42984 11.34452 0.009927 -0.001322 -0.000119 10.93798 2.77181 2.63113 0.003959 0.000064 0.013207 11.96537 11.27928 5.00230 0.002246 -0.000421 0.007315 1.52539 1.26379 4.53664 0.002878 0.000205 0.004374 10.34418 13.32885 10.25255 -0.003907 -0.000959 -0.000993 2.26152 3.72659 10.96549 0.013949 0.003603 0.023622 1.23289 1.01296 10.79360 0.000587 0.013676 0.004061 4.68733 4.43423 5.08135 0.002171 -0.004394 -0.002004 8.16673 7.44279 4.84409 -0.000034 -0.000352 0.000602 2.01325 8.09860 9.12158 0.002345 -0.004736 -0.002796 5.92364 10.59818 9.35041 0.000132 -0.003085 -0.003953 6.21288 1.45591 3.13885 -0.005598 0.010791 0.006374 10.51695 5.64330 8.96250 -0.001835 -0.009325 -0.002294 13.04659 4.90146 5.16292 -0.001641 -0.000227 -0.007208 8.77961 10.87467 6.92183 -0.006684 0.013296 0.009433 10.24407 9.70467 2.69689 0.003107 0.004700 -0.026356 1.34722 9.89561 11.84496 -0.000245 -0.010679 0.004601 1.04212 5.25554 0.47852 -0.003852 -0.005878 0.009855 5.24115 10.34764 2.39907 0.012719 0.005372 -0.005498 5.39215 11.61807 4.52934 0.007858 0.010187 -0.001915 2.20397 9.22541 6.16609 -0.004218 0.004292 -0.000430 2.06645 7.94366 4.03905 -0.004666 -0.000225 -0.000081 6.49434 11.56354 6.68150 0.004364 -0.002510 -0.001289 7.52190 0.08576 7.68266 0.009501 -0.002190 0.000286 3.61730 1.73834 8.46314 -0.001179 0.003852 0.003577 2.58276 13.15997 7.47023 0.007369 0.002582 0.000687 5.38076 6.20251 9.63335 -0.007110 0.006161 -0.006393 8.93499 3.30942 11.82665 -0.000924 0.003020 0.007383 10.29594 7.71964 0.77892 -0.000534 -0.000935 0.009288 12.04800 9.44830 0.82162 0.001692 0.003612 0.004902 10.15601 11.47134 10.93037 0.008965 -0.002843 0.004416 8.40804 9.73428 10.85701 0.006356 0.001060 -0.007424 1.26836 11.83796 0.06159 0.007078 -0.003917 -0.003841 1.83249 12.52342 2.38371 -0.002190 -0.004157 -0.007996 11.10063 13.07014 3.20681 -0.003686 0.001975 -0.000747 10.53916 12.28692 0.93226 -0.011099 -0.000657 -0.003026 1.48863 1.82969 7.56488 0.003877 0.000465 0.000039 10.93079 12.22404 7.65637 0.000498 0.005268 -0.002467 9.80857 1.11248 11.89161 -0.008357 -0.005186 -0.006641 9.16820 1.88482 0.73450 -0.018634 -0.002070 -0.001371 13.29209 2.67388 1.66101 0.004708 0.005865 0.007836 0.48874 1.85095 12.83336 0.005228 -0.000226 0.005002 8.98889 4.06211 1.17983 -0.002433 0.001324 -0.008498 7.05879 5.23751 2.19969 -0.003210 0.004574 -0.002921 8.46361 4.15494 6.11529 0.005354 -0.004059 0.005103 10.37863 2.91839 5.08728 0.004898 -0.002755 -0.007720 7.25055 9.10126 7.18743 0.005813 0.005930 -0.003765 3.12607 6.15928 7.13094 -0.002279 -0.001017 -0.002267 1.11540 10.14548 9.24013 -0.001811 0.004264 0.000662 13.42570 12.14316 9.88463 0.003462 0.003830 -0.002149 3.58614 0.32499 11.50076 -0.000542 0.000398 -0.000606 4.74942 11.67107 11.00078 0.001074 0.000719 0.004433 13.23953 3.36763 11.16952 -0.005724 0.005901 0.015764 11.51146 3.42676 9.38257 0.008342 0.002547 -0.002232 1.16982 4.99076 6.85896 0.008422 0.002636 -0.013655 2.91147 4.39259 8.51166 0.018872 -0.003235 -0.005755 11.82132 7.29378 3.68286 -0.008072 0.005632 -0.003254 9.73529 8.40900 8.18993 0.000032 -0.001046 -0.003924 7.78809 10.65111 2.44718 0.002942 -0.009461 -0.006644 6.36483 12.54750 1.72853 -0.007621 0.002672 -0.008228 7.86808 1.44332 4.99205 0.001860 0.000470 0.003824 9.30238 13.00780 5.71954 0.007912 -0.002550 0.003877 4.01715 2.72093 3.03784 0.000825 0.004932 -0.002181 2.83281 3.45764 0.96314 -0.004048 0.007674 0.000713 5.86247 1.53016 11.97779 0.007135 -0.007764 -0.015226 7.06665 0.86590 0.61409 -0.001534 0.000086 -0.002024 11.26244 6.61762 10.29593 -0.000444 -0.007270 -0.001065 3.74471 2.86761 12.13239 -0.007957 -0.002493 -0.006026 ----------------------------------------------------------------------------------- total drift: -0.028461 -0.046156 0.012041 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4400862993 eV energy without entropy= -1428.4874082153 energy(sigma->0) = -1428.45586027 d Force = 0.1404931E-03[ 0.722E-04, 0.209E-03] d Energy = 0.1760832E-03-0.356E-04 d Force = 0.2867640E+00[ 0.287E+00, 0.287E+00] d Ewald = 0.2867643E+00-0.290E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5555004E-03 (-0.3514952E-01) number of electron 692.0000065 magnetization augmentation part 29.5179406 magnetization free energy = -0.142843953044E+04 energy without entropy= -0.142848679629E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.5629488E-03 (-0.7278103E-03) number of electron 692.0000065 magnetization augmentation part 29.5180188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9562 0.9562 free energy = -0.142844009339E+04 energy without entropy= -0.142848741698E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.4506978E-04 (-0.1888125E-04) number of electron 692.0000065 magnetization augmentation part 29.5180231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4840 0.9600 2.0079 free energy = -0.142844004832E+04 energy without entropy= -0.142848734237E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2753222E-06 (-0.1180059E-04) number of electron 692.0000065 magnetization augmentation part 29.5178789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 2.2875 0.9420 0.9420 free energy = -0.142844004859E+04 energy without entropy= -0.142848727129E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 5) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.6728224E-06 (-0.1848353E-05) number of electron 692.0000065 magnetization augmentation part 29.5178789 magnetization free energy = -0.142844004792E+04 energy without entropy= -0.142848729545E+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 -57.1062 2 -55.1913 3 -55.2090 4 -57.1260 5 -55.0496 6 -55.2581 7 -55.2731 8 -55.1582 9 -57.1945 10 -57.2183 11 -55.3129 12 -54.3950 13 -54.2764 14 -55.8295 15 -54.3340 16 -54.4486 17 -55.6406 18 -54.2207 19 -54.3151 20 -55.3626 21 -54.3723 22 -54.2093 23 -57.3817 24 -55.4935 25 -55.4880 26 -57.4259 27 -55.3900 28 -55.4984 29 -55.4661 30 -55.3145 31 -57.3624 32 -57.4074 33 -55.2766 34 -54.0770 35 -54.0306 36 -55.3941 37 -53.8467 38 -54.1058 39 -55.5350 40 -54.1027 41 -54.2682 42 -55.2137 43 -54.2287 44 -54.0840 45 -57.2654 46 -55.2956 47 -55.3742 48 -57.2570 49 -55.2406 50 -55.4458 51 -55.2177 52 -55.1656 53 -56.9048 54 -57.4584 55 -55.3348 56 -54.1636 57 -54.2505 58 -55.6598 59 -54.1412 60 -54.2355 61 -55.9377 62 -54.3362 63 -54.5148 64 -55.3586 65 -54.6257 66 -54.4728 67 -57.1753 68 -55.3515 69 -55.3518 70 -57.2379 71 -55.1944 72 -55.2971 73 -55.3422 74 -55.2729 75 -57.2836 76 -57.1344 77 -55.2702 78 -54.1360 79 -54.1873 80 -55.7153 81 -54.0975 82 -54.1499 83 -56.4192 84 -54.9894 85 -54.9812 86 -56.0029 87 -55.1451 88 -54.5861 89 -57.8318 90 -55.5573 91 -55.5637 92 -57.6763 93 -55.3728 94 -55.3990 95 -55.3806 96 -55.3610 97 -57.3033 98 -57.2483 99 -55.3953 100 -54.4943 101 -54.3800 102 -55.8121 103 -54.2620 104 -54.4742 105 -55.4076 106 -53.7362 107 -53.7999 108 -53.5994 109 -53.9292 110 -53.9959 111 -70.2340 112 -70.5680 113 -70.8674 114 -70.8267 115 -70.6435 116 -70.5282 117 -70.5475 118 -70.6551 119 -71.1498 120 -70.7498 121 -77.2283 122 -75.7994 123 -75.7705 124 -75.8981 125 -75.9575 126 -76.8240 127 -76.0540 128 -76.1471 129 -76.1073 130 -76.1140 131 -77.2605 132 -76.0430 133 -75.8929 134 -75.4878 135 -75.7291 136 -77.1647 137 -75.8100 138 -75.9749 139 -75.9732 140 -75.8438 141 -77.0773 142 -76.6591 143 -76.4002 144 -76.0200 145 -75.9420 146 -37.9129 147 -38.0670 148 -37.5857 149 -37.5988 150 -37.7191 151 -37.7324 152 -37.4446 153 -37.4672 154 -37.7166 155 -37.6111 156 -38.3714 157 -38.1748 158 -37.2419 159 -37.3748 160 -36.9236 161 -37.2447 162 -37.2981 163 -37.3786 164 -37.5383 165 -37.4042 166 -38.2517 167 -38.0894 168 -37.2048 169 -37.6847 170 -37.3773 171 -37.4015 172 -37.5806 173 -37.6847 174 -37.9906 175 -37.8309 176 -38.1410 177 -38.2287 178 -37.2361 179 -37.6425 180 -37.3323 181 -37.1642 182 -37.8353 183 -38.0636 184 -38.1489 185 -37.7173 186 -38.2879 187 -38.3208 188 -37.6651 189 -37.6999 190 -37.5529 191 -37.7751 192 -36.8241 193 -36.9921 194 -37.2960 195 -37.5255 196 -39.8211 197 -36.7665 E-fermi : -0.3386 XC(G=0): -7.3938 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9512 2.00000 2 -22.6506 2.00000 3 -22.6284 2.00000 4 -22.5821 2.00000 5 -22.5808 2.00000 6 -22.5349 2.00000 7 -22.5109 2.00000 8 -22.4918 2.00000 9 -22.4221 2.00000 10 -22.3960 2.00000 11 -22.3544 2.00000 12 -22.3514 2.00000 13 -22.3115 2.00000 14 -22.2490 2.00000 15 -22.1821 2.00000 16 -22.0559 2.00000 17 -22.0443 2.00000 18 -21.9393 2.00000 19 -21.8795 2.00000 20 -21.8470 2.00000 21 -21.8390 2.00000 22 -21.8172 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-0.007116 -0.008763 -0.001598 12.52595 8.96222 10.00871 0.002218 -0.017229 0.007702 3.10514 6.23547 2.44392 -0.000753 0.001332 0.002762 3.33649 10.47525 0.58572 -0.009018 -0.018925 -0.003638 12.27247 11.47557 12.53087 0.002151 -0.007045 -0.022189 7.76064 1.05341 10.15672 -0.008395 0.019958 0.003549 4.81001 3.83130 7.92903 0.009603 -0.006063 0.008328 9.75659 5.76348 13.24124 0.000569 0.008452 -0.003467 6.48510 8.43055 11.34456 0.014521 -0.007231 0.000279 10.93767 2.77150 2.63108 0.006102 -0.004238 0.008308 11.96537 11.27939 5.00195 0.008661 0.009840 0.009626 1.52615 1.26307 4.53617 0.003079 -0.000750 0.006525 10.34422 13.32939 10.25160 -0.004991 -0.001544 -0.000409 2.26213 3.72685 10.96458 0.017729 0.004306 0.032836 1.23279 1.01325 10.79323 0.006928 0.012301 0.006972 4.68635 4.43467 5.08071 -0.010202 -0.020222 -0.006001 8.16579 7.44301 4.84402 0.000156 0.002868 0.002403 2.01249 8.09859 9.12192 0.007522 -0.004320 -0.004169 5.92298 10.59819 9.35059 -0.009052 -0.012876 -0.008095 6.21351 1.45620 3.13904 -0.009718 0.019994 0.007496 10.51729 5.64332 8.96246 -0.005159 -0.015277 0.007169 13.04574 4.90121 5.16206 -0.003558 0.000295 -0.003335 8.77967 10.87422 6.92207 -0.015401 0.023394 0.022845 10.24404 9.70532 2.69759 0.009831 0.007487 -0.076268 1.34761 9.89454 11.84461 -0.000359 -0.011728 0.004840 1.04169 5.25512 0.47958 -0.002523 -0.009393 0.013762 5.24130 10.34703 2.39902 0.013804 0.006733 -0.003709 5.39231 11.61740 4.52915 0.016643 0.020674 0.000363 2.20343 9.22644 6.16594 -0.006417 0.003541 0.003706 2.06618 7.94482 4.03933 -0.010575 -0.006477 -0.000442 6.49446 11.56353 6.68167 0.002791 0.000297 0.000316 7.52193 0.08539 7.68361 0.014873 -0.001061 0.000350 3.61764 1.73819 8.46398 -0.003555 0.008805 0.005262 2.58305 13.16050 7.47036 0.012721 0.003312 0.000675 5.38153 6.20298 9.63319 -0.011122 0.008046 -0.008912 8.93452 3.30973 11.82804 -0.001282 0.005153 0.008046 10.29590 7.72108 0.77893 -0.000512 -0.001974 0.011296 12.04786 9.44955 0.82156 0.005132 0.002427 0.008958 10.15753 11.47088 10.92870 0.008821 0.000441 0.002222 8.40947 9.73433 10.85565 0.005405 0.000982 -0.008555 1.26936 11.83766 0.06160 0.009073 -0.004937 -0.006748 1.83331 12.52290 2.38377 -0.008350 -0.004700 -0.010293 11.10146 13.07007 3.20634 -0.005196 0.002512 -0.000743 10.54058 12.28743 0.93181 -0.023305 -0.002509 -0.008166 1.48898 1.82939 7.56465 0.011622 0.006041 -0.000242 10.93064 12.22459 7.65571 -0.007406 -0.001233 -0.001643 9.80858 1.11226 11.89137 -0.010798 -0.006357 -0.007397 9.16879 1.88420 0.73419 -0.034105 -0.002024 0.004384 13.29198 2.67306 1.66087 0.015056 0.011559 0.020081 0.48855 1.85123 12.83333 0.009416 -0.001426 0.002933 8.98901 4.06211 1.17995 -0.002106 0.002838 -0.026840 7.05940 5.23766 2.19962 -0.011974 0.010645 -0.009163 8.46309 4.15539 6.11529 0.008462 -0.006201 -0.006188 10.37765 2.91878 5.08722 0.008427 -0.004945 -0.006992 7.24941 9.10113 7.18730 0.010643 0.007664 -0.005390 3.12505 6.15977 7.13112 -0.005746 -0.004873 -0.003860 1.11477 10.14556 9.24023 -0.000649 0.005900 0.001493 13.42571 12.14380 9.88432 -0.000583 0.003735 -0.002800 3.58591 0.32468 11.50148 -0.000368 -0.000631 -0.000507 4.74870 11.67033 11.00186 -0.000612 0.000596 0.003508 13.24011 3.36766 11.16931 -0.004999 0.004572 0.006548 11.51154 3.42689 9.38260 0.014491 0.005183 -0.004333 1.16933 4.98950 6.85732 0.012999 0.003440 -0.016848 2.91121 4.39157 8.51009 0.036087 -0.000801 -0.007366 11.82105 7.29325 3.68245 -0.011778 0.009656 0.001218 9.73439 8.40881 8.18979 0.004240 -0.003234 -0.009602 7.78788 10.65136 2.44835 0.004067 -0.013049 -0.008120 6.36497 12.54752 1.72933 -0.009844 0.001821 -0.012191 7.86835 1.44317 4.99219 0.002536 0.002297 0.005165 9.30231 13.00791 5.72021 0.008754 -0.002404 0.003615 4.01813 2.72202 3.03889 0.002518 0.003857 -0.015202 2.83324 3.45758 0.96394 0.002419 0.003685 -0.001328 5.86149 1.52942 11.97765 0.006980 -0.007573 -0.011895 7.06621 0.86590 0.61390 -0.001443 -0.000056 -0.001558 11.26280 6.61636 10.29626 -0.010359 -0.009025 -0.008898 3.74382 2.86698 12.13249 -0.001589 -0.006460 0.009850 ----------------------------------------------------------------------------------- total drift: -0.023647 -0.041201 0.016516 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4400479214 eV energy without entropy= -1428.4872954538 energy(sigma->0) = -1428.45579710 d Force =-0.9615765E-04[-0.337E-03, 0.144E-03] d Energy =-0.3837784E-04-0.578E-04 d Force = 0.5750638E+00[ 0.576E+00, 0.574E+00] d Ewald = 0.5750640E+00-0.191E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1567627E-03 (-0.1714670E-01) number of electron 692.0000064 magnetization augmentation part 29.5175243 magnetization free energy = -0.142843989183E+04 energy without entropy= -0.142848717104E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2627325E-03 (-0.3506480E-03) number of electron 692.0000064 magnetization augmentation part 29.5175308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9603 0.9603 free energy = -0.142844015456E+04 energy without entropy= -0.142848739042E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.2343218E-04 (-0.9500421E-05) number of electron 692.0000064 magnetization augmentation part 29.5174905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 0.9740 1.9811 free energy = -0.142844013113E+04 energy without entropy= -0.142848737667E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 4) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) : 0.1236942E-05 (-0.5584950E-05) number of electron 692.0000064 magnetization augmentation part 29.5174905 magnetization free energy = -0.142844012989E+04 energy without entropy= -0.142848741222E+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 -57.1058 2 -55.1911 3 -55.2085 4 -57.1249 5 -55.0486 6 -55.2576 7 -55.2732 8 -55.1584 9 -57.1954 10 -57.2183 11 -55.3130 12 -54.3954 13 -54.2771 14 -55.8300 15 -54.3348 16 -54.4492 17 -55.6407 18 -54.2208 19 -54.3155 20 -55.3626 21 -54.3725 22 -54.2093 23 -57.3815 24 -55.4926 25 -55.4874 26 -57.4249 27 -55.3895 28 -55.4974 29 -55.4654 30 -55.3138 31 -57.3621 32 -57.4071 33 -55.2764 34 -54.0770 35 -54.0309 36 -55.3941 37 -53.8471 38 -54.1057 39 -55.5352 40 -54.1030 41 -54.2681 42 -55.2134 43 -54.2281 44 -54.0837 45 -57.2652 46 -55.2952 47 -55.3742 48 -57.2572 49 -55.2411 50 -55.4461 51 -55.2178 52 -55.1654 53 -56.9054 54 -57.4574 55 -55.3348 56 -54.1638 57 -54.2510 58 -55.6603 59 -54.1413 60 -54.2351 61 -55.9388 62 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142 -76.6576 143 -76.4018 144 -76.0205 145 -75.9397 146 -37.9129 147 -38.0665 148 -37.5861 149 -37.5966 150 -37.7180 151 -37.7319 152 -37.4455 153 -37.4665 154 -37.7153 155 -37.6126 156 -38.3704 157 -38.1749 158 -37.2417 159 -37.3741 160 -36.9231 161 -37.2440 162 -37.2971 163 -37.3795 164 -37.5376 165 -37.4014 166 -38.2502 167 -38.0868 168 -37.2045 169 -37.6819 170 -37.3737 171 -37.4005 172 -37.5782 173 -37.6836 174 -37.9929 175 -37.8315 176 -38.1402 177 -38.2281 178 -37.2365 179 -37.6418 180 -37.3320 181 -37.1647 182 -37.8362 183 -38.0640 184 -38.1483 185 -37.7147 186 -38.2893 187 -38.3223 188 -37.6641 189 -37.6994 190 -37.5534 191 -37.7743 192 -36.8256 193 -36.9945 194 -37.2960 195 -37.5261 196 -39.8178 197 -36.7688 E-fermi : -0.3386 XC(G=0): -7.3938 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9501 2.00000 2 -22.6489 2.00000 3 -22.6293 2.00000 4 -22.5834 2.00000 5 -22.5818 2.00000 6 -22.5359 2.00000 7 -22.5086 2.00000 8 -22.4902 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3836.70958 -0.44023 -3031.07531 -202.69067 2225.73422 1108.73147 Hartree 5965.60540 9587.37462 6480.01278 -329.03118 1131.89076 204.89476 E(xc) -2772.86641 -2774.86507 -2772.61480 1.01947 5.73931 4.85197 Local -10766.35434-18319.53060-12145.95127 559.34444 -3287.35757 -1234.19726 n-local -1260.37267 -1259.05057 -1258.40843 -8.16684 -0.07407 -5.09138 augment 137.00421 139.35482 140.76528 -0.38741 2.31550 0.21073 Kinetic 11610.46718 11708.43427 11666.11258 -18.66086 -79.25085 -75.10440 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4086724 -13.9052226 -16.3416254 1.4269452 -1.0027008 4.2958906 in kB -12.1265060 -9.1599091 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6909289E-04 (-0.4258136E-02) number of electron 692.0000065 magnetization augmentation part 29.5177637 magnetization free energy = -0.142844006204E+04 energy without entropy= -0.142848729637E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.6459422E-04 (-0.8611344E-04) number of electron 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0.004119 ----------------------------------------------------------------------------------- total drift: -0.033134 -0.052071 0.010050 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4401204503 eV energy without entropy= -1428.4873678200 energy(sigma->0) = -1428.45586957 d Force = 0.1157826E-04[-0.385E-04, 0.617E-04] d Energy =-0.9444499E-05 0.210E-04 d Force = 0.2011948E+00[ 0.201E+00, 0.201E+00] d Ewald = 0.2011948E+00 0.618E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1099021E-03 (-0.6649758E-02) number of electron 692.0000066 magnetization augmentation part 29.5175116 magnetization free energy = -0.142844023654E+04 energy without entropy= -0.142848743259E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.9979334E-04 (-0.1321302E-03) number of electron 692.0000066 magnetization augmentation part 29.5175742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0038 1.0038 free energy = -0.142844033633E+04 energy without entropy= -0.142848756322E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 3) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.7076589E-05 (-0.3337683E-05) number of electron 692.0000066 magnetization augmentation part 29.5175742 magnetization free energy = -0.142844032925E+04 energy without entropy= -0.142848755189E+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 -57.1068 2 -55.1913 3 -55.2086 4 -57.1251 5 -55.0489 6 -55.2578 7 -55.2732 8 -55.1586 9 -57.1951 10 -57.2184 11 -55.3130 12 -54.3954 13 -54.2768 14 -55.8299 15 -54.3343 16 -54.4487 17 -55.6407 18 -54.2209 19 -54.3155 20 -55.3626 21 -54.3724 22 -54.2093 23 -57.3819 24 -55.4929 25 -55.4876 26 -57.4250 27 -55.3897 28 -55.4978 29 -55.4657 30 -55.3141 31 -57.3620 32 -57.4076 33 -55.2763 34 -54.0768 35 -54.0304 36 -55.3939 37 -53.8469 38 -54.1058 39 -55.5350 40 -54.1035 41 -54.2685 42 -55.2140 43 -54.2283 44 -54.0838 45 -57.2655 46 -55.2953 47 -55.3741 48 -57.2574 49 -55.2408 50 -55.4460 51 -55.2178 52 -55.1655 53 -56.9048 54 -57.4584 55 -55.3349 56 -54.1637 57 -54.2507 58 -55.6601 59 -54.1412 60 -54.2352 61 -55.9381 62 -54.3368 63 -54.5153 64 -55.3591 65 -54.6259 66 -54.4728 67 -57.1755 68 -55.3519 69 -55.3521 70 -57.2377 71 -55.1941 72 -55.2969 73 -55.3424 74 -55.2735 75 -57.2844 76 -57.1342 77 -55.2704 78 -54.1362 79 -54.1875 80 -55.7153 81 -54.0975 82 -54.1500 83 -56.4182 84 -54.9895 85 -54.9812 86 -56.0028 87 -55.1458 88 -54.5870 89 -57.8314 90 -55.5576 91 -55.5638 92 -57.6768 93 -55.3731 94 -55.3994 95 -55.3806 96 -55.3612 97 -57.3037 98 -57.2483 99 -55.3960 100 -54.4946 101 -54.3801 102 -55.8124 103 -54.2624 104 -54.4751 105 -55.4071 106 -53.7358 107 -53.7996 108 -53.5988 109 -53.9289 110 -53.9953 111 -70.2333 112 -70.5678 113 -70.8666 114 -70.8262 115 -70.6439 116 -70.5285 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194 -37.2942 195 -37.5258 196 -39.8207 197 -36.7663 E-fermi : -0.3386 XC(G=0): -7.3938 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9502 2.00000 2 -22.6496 2.00000 3 -22.6291 2.00000 4 -22.5830 2.00000 5 -22.5816 2.00000 6 -22.5352 2.00000 7 -22.5105 2.00000 8 -22.4902 2.00000 9 -22.4217 2.00000 10 -22.3961 2.00000 11 -22.3546 2.00000 12 -22.3517 2.00000 13 -22.3125 2.00000 14 -22.2486 2.00000 15 -22.1821 2.00000 16 -22.0574 2.00000 17 -22.0450 2.00000 18 -21.9350 2.00000 19 -21.8803 2.00000 20 -21.8482 2.00000 21 -21.8402 2.00000 22 -21.8154 2.00000 23 -21.7565 2.00000 24 -21.6953 2.00000 25 -21.4649 2.00000 26 -20.2416 2.00000 27 -19.9102 2.00000 28 -19.8486 2.00000 29 -19.8309 2.00000 30 -19.7318 2.00000 31 -19.6939 2.00000 32 -19.6879 2.00000 33 -19.6565 2.00000 34 -19.6160 2.00000 35 -19.3438 2.00000 36 -18.1200 2.00000 37 -18.0609 2.00000 38 -17.9326 2.00000 39 -17.8967 2.00000 40 -17.7057 2.00000 41 -17.2422 2.00000 42 -17.0914 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.58884 5.97729 11.81977 0.011023 -0.002489 0.022585 0.28936 6.67343 12.41075 0.013637 0.005802 0.013494 0.37782 7.94596 11.82820 -0.004998 -0.007844 -0.004988 12.76616 8.06042 10.79955 0.012493 0.014587 0.002555 1.30602 8.88815 12.25584 -0.000567 -0.008988 0.003061 2.12410 8.47298 13.29975 -0.005799 0.003949 -0.008123 2.04934 7.19119 0.46116 0.000167 0.006132 -0.009207 1.13589 6.24022 0.02301 -0.011292 0.002355 -0.011401 2.90563 7.16228 1.67374 -0.004319 -0.004787 0.008173 3.02582 9.30318 0.72964 0.004988 -0.001376 -0.000157 3.66528 9.06183 3.09611 -0.003291 -0.010012 0.003581 4.60129 10.08365 3.23785 -0.004357 -0.009017 -0.017792 4.68112 10.80037 4.43212 -0.001432 -0.003651 0.007977 3.81974 10.47302 5.47694 0.004058 0.019625 0.014447 2.88646 9.43775 5.34301 -0.000320 0.003450 0.002208 2.80951 8.73256 4.15658 0.000034 -0.000246 -0.010788 4.46515 12.27622 6.99167 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-0.002885 6.48516 8.43058 11.34457 0.011240 -0.002921 -0.000744 10.93768 2.77146 2.63114 0.006468 -0.004111 0.007484 11.96540 11.27943 5.00197 0.005289 0.004546 0.007535 1.52623 1.26301 4.53616 0.004718 -0.000256 0.005182 10.34420 13.32942 10.25152 -0.005572 -0.001057 0.000126 2.26227 3.72690 10.96467 0.002620 0.002679 0.011751 1.23281 1.01334 10.79323 0.006698 0.009535 0.005716 4.68624 4.43463 5.08063 -0.002469 -0.008449 -0.003472 8.16572 7.44304 4.84402 0.000965 0.003461 0.000919 2.01247 8.09856 9.12193 0.005663 -0.004279 -0.003389 5.92290 10.59814 9.35058 -0.004386 -0.007125 -0.005536 6.21352 1.45631 3.13909 -0.007095 0.016708 0.006573 10.51730 5.64325 8.96247 -0.002754 -0.012686 0.001259 13.04565 4.90119 5.16197 -0.004927 0.000967 -0.003315 8.77961 10.87428 6.92218 -0.009050 0.015449 0.011388 10.24408 9.70541 2.69734 0.006187 0.007258 -0.046974 1.34764 9.89440 11.84461 -0.000207 -0.010851 0.004436 1.04164 5.25505 0.47973 -0.002450 -0.006074 0.012166 5.24138 10.34702 2.39899 0.013012 0.006152 -0.003139 5.39239 11.61744 4.52913 0.014739 0.018328 0.000188 2.20336 9.22654 6.16594 -0.006488 0.003645 0.003895 2.06611 7.94490 4.03935 -0.010070 -0.005777 -0.000450 6.49449 11.56353 6.68169 0.002137 0.000840 0.000586 7.52200 0.08535 7.68369 0.013614 -0.001371 0.000374 3.61765 1.73821 8.46407 -0.003099 0.007598 0.004804 2.58313 13.16056 7.47037 0.009622 0.002561 0.000440 5.38154 6.20306 9.63313 -0.008295 0.006362 -0.007106 8.93447 3.30978 11.82819 -0.002849 0.005989 0.007199 10.29590 7.72118 0.77899 -0.000594 -0.002824 0.012113 12.04786 9.44966 0.82159 0.006413 0.002869 0.009919 10.15770 11.47084 10.92859 0.009103 0.002538 0.000288 8.40962 9.73434 10.85550 0.005066 0.001002 -0.009291 1.26948 11.83762 0.06157 0.008277 -0.004541 -0.005661 1.83334 12.52284 2.38372 -0.005737 -0.004427 -0.008997 11.10149 13.07008 3.20630 -0.004063 0.002405 -0.000958 10.54059 12.28746 0.93174 -0.020081 -0.002073 -0.006652 1.48906 1.82939 7.56463 0.009867 0.004775 -0.000373 10.93060 12.22464 7.65565 -0.005083 0.000921 -0.001468 9.80853 1.11221 11.89131 -0.008215 -0.005255 -0.005472 9.16868 1.88414 0.73418 -0.029832 -0.002046 0.002728 13.29203 2.67305 1.66094 0.011417 0.009678 0.015755 0.48858 1.85124 12.83334 0.005768 -0.001222 0.003900 8.98901 4.06212 1.17985 -0.002507 0.002721 -0.023647 7.05940 5.23771 2.19958 -0.010986 0.009875 -0.008790 8.46309 4.15540 6.11528 0.007843 -0.005808 -0.004331 10.37761 2.91879 5.08718 0.010706 -0.006476 -0.005229 7.24937 9.10116 7.18726 0.009029 0.006956 -0.005237 3.12495 6.15980 7.13111 -0.004144 -0.003851 -0.004282 1.11471 10.14560 9.24024 -0.000787 0.005922 0.001564 13.42572 12.14387 9.88428 -0.000979 0.003508 -0.002880 3.58589 0.32465 11.50153 -0.000510 -0.000538 -0.000242 4.74865 11.67028 11.00197 -0.001791 0.000737 0.003482 13.24012 3.36769 11.16935 -0.003504 0.004265 0.004804 11.51161 3.42692 9.38259 0.013370 0.004756 -0.003682 1.16935 4.98941 6.85711 0.010918 0.000387 -0.011424 2.91134 4.39148 8.50993 0.028781 -0.002193 -0.006469 11.82097 7.29326 3.68241 -0.011796 0.009054 0.001993 9.73434 8.40878 8.18974 0.003575 -0.002990 -0.008726 7.78788 10.65131 2.44840 0.003669 -0.012442 -0.008378 6.36493 12.54753 1.72934 -0.009097 0.002281 -0.011081 7.86838 1.44317 4.99223 0.002578 0.004418 0.006297 9.30235 13.00790 5.72028 0.008793 -0.001969 0.004109 4.01822 2.72213 3.03892 0.002794 0.003985 -0.012712 2.83327 3.45760 0.96400 -0.000038 0.005278 -0.000241 5.86145 1.52932 11.97757 0.005182 -0.006498 -0.008051 7.06617 0.86590 0.61387 0.000612 -0.001273 -0.001628 11.26280 6.61622 10.29625 -0.010177 -0.008868 -0.008815 3.74373 2.86690 12.13252 -0.002734 -0.005814 0.007988 ----------------------------------------------------------------------------------- total drift: -0.027353 -0.049052 0.011505 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4403292520 eV energy without entropy= -1428.4875518881 energy(sigma->0) = -1428.45607013 d Force = 0.2111001E-03[ 0.186E-03, 0.236E-03] d Energy = 0.2088017E-03 0.230E-05 d Force = 0.5100917E+00[ 0.510E+00, 0.510E+00] d Ewald = 0.5100913E+00 0.396E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000209 1 .order -0.000211 -0.000236 -0.000186 (g-gl).g = 0.271E-02 g.g = 0.258E-02 gl.gl = 0.175E-02 g(Force) = 0.258E-02 g(Stress)= 0.000E+00 ortho =-0.277E-03 gamma = 1.54812 trial = 0.11011 opt step = 0.44045 (harmonic = 0.51548) maximal distance =0.00281192 next E = -1428.440674 (d E = -0.00055) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5531051E-03 (-0.6018235E-01) number of electron 692.0000070 magnetization augmentation part 29.5168348 magnetization free energy = -0.142843978322E+04 energy without entropy= -0.142848687987E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.9345995E-03 (-0.1218720E-02) number of electron 692.0000070 magnetization augmentation part 29.5170923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9821 0.9821 free energy = -0.142844071782E+04 energy without entropy= -0.142848790698E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.6868201E-04 (-0.3106766E-04) number of electron 692.0000070 magnetization augmentation part 29.5171258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5090 0.9641 2.0539 free energy = -0.142844064914E+04 energy without entropy= -0.142848782090E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 4) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.3266039E-05 (-0.1830642E-04) number of electron 692.0000070 magnetization augmentation part 29.5168307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 2.3104 0.9402 0.9402 free energy = -0.142844065241E+04 energy without entropy= -0.142848775463E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.1338158E-05 (-0.3013079E-05) number of electron 692.0000070 magnetization augmentation part 29.5168307 magnetization free energy = -0.142844065107E+04 energy without entropy= -0.142848778364E+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 -57.1072 2 -55.1909 3 -55.2087 4 -57.1256 5 -55.0494 6 -55.2576 7 -55.2727 8 -55.1581 9 -57.1936 10 -57.2184 11 -55.3128 12 -54.3956 13 -54.2768 14 -55.8298 15 -54.3338 16 -54.4483 17 -55.6413 18 -54.2219 19 -54.3163 20 -55.3636 21 -54.3732 22 -54.2099 23 -57.3823 24 -55.4923 25 -55.4876 26 -57.4254 27 -55.3897 28 -55.4977 29 -55.4659 30 -55.3142 31 -57.3616 32 -57.4076 33 -55.2759 34 -54.0764 35 -54.0295 36 -55.3934 37 -53.8459 38 -54.1057 39 -55.5352 40 -54.1040 41 -54.2689 42 -55.2147 43 -54.2293 44 -54.0851 45 -57.2658 46 -55.2955 47 -55.3742 48 -57.2575 49 -55.2405 50 -55.4462 51 -55.2178 52 -55.1657 53 -56.9049 54 -57.4602 55 -55.3346 56 -54.1632 57 -54.2502 58 -55.6593 59 -54.1409 60 -54.2352 61 -55.9370 62 -54.3351 63 -54.5139 64 -55.3582 65 -54.6249 66 -54.4710 67 -57.1747 68 -55.3521 69 -55.3520 70 -57.2375 71 -55.1944 72 -55.2970 73 -55.3420 74 -55.2730 75 -57.2844 76 -57.1355 77 -55.2716 78 -54.1372 79 -54.1881 80 -55.7162 81 -54.0989 82 -54.1514 83 -56.4190 84 -54.9933 85 -54.9832 86 -56.0045 87 -55.1472 88 -54.5888 89 -57.8323 90 -55.5582 91 -55.5639 92 -57.6766 93 -55.3740 94 -55.4004 95 -55.3807 96 -55.3619 97 -57.3034 98 -57.2491 99 -55.3958 100 -54.4948 101 -54.3803 102 -55.8128 103 -54.2612 104 -54.4745 105 -55.4075 106 -53.7357 107 -53.7994 108 -53.5991 109 -53.9294 110 -53.9954 111 -70.2337 112 -70.5669 113 -70.8665 114 -70.8243 115 -70.6446 116 -70.5291 117 -70.5474 118 -70.6564 119 -71.1508 120 -70.7554 121 -77.2293 122 -75.8011 123 -75.7701 124 -75.8976 125 -75.9587 126 -76.8229 127 -76.0567 128 -76.1463 129 -76.1060 130 -76.1163 131 -77.2609 132 -76.0433 133 -75.8941 134 -75.4874 135 -75.7228 136 -77.1649 137 -75.8071 138 -75.9748 139 -75.9741 140 -75.8454 141 -77.0788 142 -76.6585 143 -76.3998 144 -76.0167 145 -75.9385 146 -37.9129 147 -38.0645 148 -37.5853 149 -37.5993 150 -37.7217 151 -37.7326 152 -37.4432 153 -37.4682 154 -37.7176 155 -37.6134 156 -38.3685 157 -38.1716 158 -37.2424 159 -37.3770 160 -36.9280 161 -37.2463 162 -37.2989 163 -37.3806 164 -37.5380 165 -37.4040 166 -38.2527 167 -38.0888 168 -37.2011 169 -37.6832 170 -37.3756 171 -37.3974 172 -37.5812 173 -37.6851 174 -37.9886 175 -37.8331 176 -38.1395 177 -38.2276 178 -37.2363 179 -37.6450 180 -37.3335 181 -37.1630 182 -37.8330 183 -38.0648 184 -38.1442 185 -37.7155 186 -38.2859 187 -38.3205 188 -37.6659 189 -37.6988 190 -37.5543 191 -37.7767 192 -36.8233 193 -36.9912 194 -37.2905 195 -37.5269 196 -39.8236 197 -36.7637 E-fermi : -0.3387 XC(G=0): -7.3938 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9493 2.00000 2 -22.6497 2.00000 3 -22.6296 2.00000 4 -22.5833 2.00000 5 -22.5812 2.00000 6 -22.5348 2.00000 7 -22.5131 2.00000 8 -22.4883 2.00000 9 -22.4203 2.00000 10 -22.3963 2.00000 11 -22.3553 2.00000 12 -22.3511 2.00000 13 -22.3137 2.00000 14 -22.2457 2.00000 15 -22.1830 2.00000 16 -22.0596 2.00000 17 -22.0459 2.00000 18 -21.9285 2.00000 19 -21.8816 2.00000 20 -21.8495 2.00000 21 -21.8417 2.00000 22 -21.8124 2.00000 23 -21.7558 2.00000 24 -21.6962 2.00000 25 -21.4505 2.00000 26 -20.2416 2.00000 27 -19.9097 2.00000 28 -19.8471 2.00000 29 -19.8326 2.00000 30 -19.7322 2.00000 31 -19.6943 2.00000 32 -19.6880 2.00000 33 -19.6556 2.00000 34 -19.6159 2.00000 35 -19.3446 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0.028486 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4406510689 eV energy without entropy= -1428.4877836414 energy(sigma->0) = -1428.45636193 d Force = 0.2996119E-03[ 0.417E-04, 0.558E-03] d Energy = 0.3218169E-03-0.222E-04 d Force = 0.1533327E+01[ 0.154E+01, 0.153E+01] d Ewald = 0.1533329E+01-0.209E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3122939E-03 (-0.8708197E-02) number of electron 692.0000072 magnetization augmentation part 29.5166734 magnetization free energy = -0.142844096470E+04 energy without entropy= -0.142848808332E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1469738E-03 (-0.1862080E-03) number of electron 692.0000072 magnetization augmentation part 29.5169722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9798 0.9798 free energy = -0.142844111167E+04 energy without entropy= -0.142848821831E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 3) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) : 0.1048246E-04 (-0.4656435E-05) number of electron 692.0000072 magnetization augmentation part 29.5169085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4962 0.9543 2.0380 free energy = -0.142844110119E+04 energy without entropy= -0.142848822790E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.3496898E-06 (-0.2516588E-05) number of electron 692.0000072 magnetization augmentation part 29.5169085 magnetization free energy = -0.142844110154E+04 energy without entropy= -0.142848817522E+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 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-8.32390 -3021.64701 -201.09477 2223.84890 1110.97275 Hartree 5962.75134 9582.23050 6485.16776 -328.71373 1131.13785 206.39936 E(xc) -2772.86208 -2774.86627 -2772.57598 1.02616 5.73580 4.85431 Local -10759.24718-18306.86371-12160.08372 557.59994 -3284.91017 -1237.82379 n-local -1260.35221 -1259.03079 -1258.36649 -8.17726 -0.05033 -5.09710 augment 137.00265 139.35881 140.75233 -0.39158 2.32062 0.20443 Kinetic 11610.68528 11708.77177 11665.28252 -18.82313 -79.25023 -75.10397 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.3249854 -13.9060413 -16.6530508 1.4256303 -1.1675621 4.4059885 in kB -12.0713781 -9.1604484 -10.9700100 0.9391179 -0.7691184 2.9023954 external PRESSURE = -10.7339455 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct 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0.47968 6.45878 -0.004792 -0.009598 -0.006036 0.69605 0.52741 5.03679 -0.000049 0.003496 0.000559 0.62376 1.17043 7.59286 -0.003218 0.000053 0.000249 13.32080 0.96956 8.73902 0.001030 -0.007501 0.002449 12.15533 0.20825 8.71165 0.000645 0.008153 0.004011 11.79262 12.89395 7.62385 0.008201 0.006856 -0.006012 11.45677 0.31746 10.00387 -0.005288 0.001040 -0.000859 0.04929 1.49573 10.15320 -0.011728 0.003973 0.002388 11.92489 1.47373 12.16656 0.007445 0.001039 -0.003229 10.57605 1.48333 12.56682 0.002411 -0.002358 -0.013786 10.21481 1.92520 0.43427 -0.006192 0.004847 -0.000460 11.18718 2.39154 1.31988 -0.004403 0.001457 0.006880 12.53177 2.35709 0.94504 -0.000008 0.004095 -0.005705 12.90161 1.89021 13.09055 0.007102 -0.002641 -0.007431 9.78687 3.38792 3.06845 -0.003115 0.002192 0.015875 8.84604 4.02766 2.25512 -0.000011 -0.005360 0.003886 7.77151 4.70772 2.83273 -0.008291 0.002975 -0.002776 7.62686 4.75418 4.21686 -0.007791 0.007271 0.002066 8.56493 4.10160 5.02864 -0.004190 -0.001069 -0.000358 9.63367 3.41764 4.46287 -0.001310 -0.001319 0.003804 5.38495 5.38309 5.36768 -0.002487 -0.003675 -0.011169 5.11048 6.52433 6.31412 -0.000247 -0.007164 0.001427 6.22126 7.37662 6.30549 -0.003970 0.000152 0.005640 7.16541 6.88744 5.27994 0.000644 -0.010919 -0.015245 6.37232 8.45246 7.17601 -0.002239 0.010152 0.010521 5.30534 8.65785 8.03799 -0.005823 0.010822 0.009296 4.14996 7.87502 7.99785 0.003328 -0.000049 -0.002207 4.01996 6.77555 7.14701 -0.003695 -0.004083 -0.001699 3.15064 8.49743 8.91087 -0.001460 -0.002917 -0.004309 5.11001 9.75600 9.01380 -0.001198 -0.006879 -0.006895 3.05011 10.78738 9.98014 0.001120 0.000886 0.002082 1.68881 10.94598 9.69969 -0.003594 -0.001140 -0.000432 1.02327 12.11770 10.04772 -0.002609 -0.000737 -0.000875 1.72925 13.19410 10.59186 -0.001881 0.005094 0.000732 3.05634 12.99377 10.98594 -0.003992 -0.000371 -0.001738 3.70965 11.79374 10.70666 0.002079 -0.001159 0.005448 1.49647 3.64665 9.99689 0.025355 -0.004346 -0.008413 0.09730 3.06994 10.15732 -0.006339 -0.007210 0.027110 12.56818 3.59273 9.17265 0.004822 -0.009747 0.009611 12.96366 4.29710 8.08713 -0.017836 0.003818 0.004608 0.90100 4.51691 7.80065 -0.015282 0.004069 -0.006549 1.85983 4.17727 8.69190 0.002236 0.004018 -0.005641 11.07045 5.85447 7.88413 -0.001746 -0.000299 -0.003496 10.86272 6.98474 6.97543 -0.000280 0.008317 -0.003870 11.50680 6.70548 5.76095 -0.001246 0.004851 -0.001755 12.29406 5.45997 5.94120 -0.004802 0.006232 -0.012733 11.38429 7.53787 4.65128 -0.004189 0.003186 0.000840 10.62807 8.68452 4.87472 0.004731 -0.005221 -0.000629 10.10600 9.00974 6.12855 0.003676 0.004602 0.009198 10.18235 8.16741 7.22519 -0.004550 -0.009333 -0.001852 9.33351 10.26143 6.01296 -0.004338 -0.010979 0.026596 10.10009 9.67834 3.90443 -0.002141 -0.011014 -0.023660 8.61690 11.70500 4.13885 0.012924 -0.016666 0.000024 7.81656 11.59191 2.99888 -0.003866 -0.001981 -0.002411 7.02428 12.66361 2.58870 -0.008927 0.006660 -0.008485 7.03619 0.38171 3.33203 0.003381 -0.002551 0.005709 7.87908 0.50581 4.44144 -0.001825 0.012444 0.005344 8.67053 12.91518 4.84092 -0.002398 0.000110 0.002710 5.58666 1.73984 1.93960 0.008316 -0.003687 -0.006430 4.40053 2.47019 2.04964 -0.000135 -0.004509 -0.001994 3.75195 2.87383 0.88541 -0.011855 0.010436 0.008317 4.26682 2.54537 13.03118 -0.009384 0.002892 0.002985 5.44975 1.81221 12.94642 0.001437 -0.002360 -0.004242 6.12976 1.41699 0.69401 0.000512 -0.006412 0.002115 12.04814 6.86683 10.90420 0.003679 -0.005713 0.011614 3.41026 8.47916 1.82399 -0.000585 0.002785 0.016457 6.19620 2.15589 8.79586 -0.002039 0.004428 0.004064 8.40106 7.45887 12.31149 -0.000395 -0.003131 -0.004428 13.41228 13.00658 4.35104 -0.000285 0.000244 -0.004567 12.28222 1.05754 10.85034 0.007637 0.006600 -0.001209 6.69662 5.63553 4.86022 -0.003871 0.000037 -0.001672 3.75356 9.66189 9.45106 0.000541 0.000676 -0.000064 12.03995 5.02326 7.28525 -0.002759 -0.003990 0.008257 9.31114 10.58515 4.65376 0.012556 -0.015633 0.005999 3.77912 11.10513 6.69493 0.001637 0.010952 0.010119 12.16064 4.85582 12.07197 -0.002203 0.002795 -0.004643 12.52654 8.95955 10.00882 -0.002392 0.001173 -0.005149 3.10465 6.23575 2.44564 -0.002875 -0.006025 0.005137 3.33726 10.47389 0.58503 -0.004216 -0.000665 -0.006068 12.27402 11.47647 12.52911 0.010146 0.003231 0.003455 7.76012 1.05383 10.15966 0.001694 -0.001111 0.008548 4.81220 3.83143 7.92859 -0.000502 -0.001459 -0.001105 9.75537 5.76506 13.24365 0.003641 0.007272 -0.003676 6.48522 8.43178 11.34461 0.007996 0.002386 -0.002959 10.93734 2.77080 2.63126 0.004570 -0.004728 0.000214 11.96556 11.27975 5.00158 -0.000698 -0.004504 0.002985 1.52771 1.26177 4.53547 0.004948 0.001768 0.004284 10.34412 13.33034 10.24986 -0.004837 -0.001271 0.004290 2.26333 3.72742 10.96335 -0.017101 0.000563 -0.019689 1.23285 1.01412 10.79275 0.010625 -0.002276 0.003491 4.68448 4.43515 5.07942 0.008238 0.002176 0.001487 8.16410 7.44351 4.84393 0.004650 0.003844 -0.000485 2.01127 8.09839 9.12245 -0.001095 -0.006282 -0.001419 5.92159 10.59794 9.35073 0.000434 -0.001414 -0.003515 6.21440 1.45732 3.13965 -0.000002 0.010532 0.004105 10.51782 5.64291 8.96240 -0.000171 -0.009130 -0.008686 13.04402 4.90078 5.16037 -0.002748 0.001314 -0.005413 8.77947 10.87394 6.92289 -0.004111 0.006758 -0.001474 10.24419 9.70675 2.69724 -0.000007 0.007626 -0.008090 1.34832 9.89223 11.84414 -0.001011 -0.009805 0.003190 1.04083 5.25415 0.48193 -0.000643 0.002734 0.009380 5.24203 10.34614 2.39882 0.010348 0.005168 0.001234 5.39312 11.61682 4.52881 0.012784 0.015936 0.000981 2.20222 9.22843 6.16582 -0.007110 0.002517 0.006254 2.06533 7.94674 4.03981 -0.012718 -0.009057 -0.000996 6.49476 11.56355 6.68200 -0.000190 0.003590 0.001904 7.52246 0.08467 7.68536 0.011387 -0.001253 -0.000307 3.61814 1.73817 8.46567 -0.002786 0.006012 0.002893 2.58392 13.16156 7.47060 -0.000491 -0.000560 -0.000861 5.38265 6.20406 9.63263 -0.001198 0.000705 -0.002384 8.93357 3.31050 11.83081 -0.006868 0.010038 0.004671 10.29581 7.72360 0.77937 -0.001089 -0.004022 0.013807 12.04782 9.45192 0.82179 0.011419 0.002898 0.014451 10.16063 11.47012 10.92569 0.008840 0.012462 -0.006732 8.41226 9.73446 10.85284 0.003501 0.001000 -0.010930 1.27147 11.83696 0.06141 0.006455 -0.003702 -0.003881 1.83460 12.52179 2.38356 0.001069 -0.003555 -0.005136 11.10281 13.07004 3.20544 -0.002520 0.002575 -0.000877 10.54246 12.28828 0.93075 -0.016644 -0.002574 -0.004389 1.48997 1.82901 7.56422 0.008483 0.004063 -0.001359 10.93018 12.22563 7.65446 -0.000203 0.004823 0.000173 9.80831 1.11167 11.89072 -0.002084 -0.002704 -0.000285 9.16880 1.88301 0.73372 -0.025395 -0.001564 0.000962 13.29217 2.67192 1.66115 0.003872 0.006860 0.006949 0.48840 1.85169 12.83341 -0.002515 -0.002234 0.004591 8.98915 4.06221 1.17932 -0.004699 0.003065 -0.022624 7.06013 5.23827 2.19920 -0.015378 0.011701 -0.013229 8.46242 4.15602 6.11513 0.008750 -0.007104 -0.006637 10.37624 2.91926 5.08693 0.021070 -0.013462 -0.000039 7.24766 9.10114 7.18687 0.006780 0.004749 -0.005685 3.12305 6.16055 7.13129 -0.002279 -0.005614 -0.007710 1.11359 10.14592 9.24046 -0.001507 0.005385 0.000935 13.42571 12.14509 9.88366 -0.006688 0.001862 -0.003894 3.58549 0.32409 11.50278 -0.001135 -0.001816 -0.000308 4.74734 11.66900 11.00394 -0.005787 0.001278 0.001995 13.24102 3.36786 11.16911 0.001058 0.003083 -0.006904 11.51216 3.42729 9.38255 0.011749 0.005227 -0.002367 1.16883 4.98721 6.85394 0.007859 -0.008541 0.004758 2.91174 4.38964 8.50699 0.014375 -0.004337 -0.004211 11.82015 7.29262 3.68177 -0.014553 0.010596 0.008006 9.73290 8.40837 8.18923 0.005406 -0.004399 -0.009282 7.78763 10.65137 2.45019 0.002753 -0.010923 -0.010495 6.36489 12.54763 1.73041 -0.008224 0.003679 -0.010572 7.86893 1.44305 4.99266 0.002426 0.017776 0.013003 9.30250 13.00804 5.72156 0.009927 0.000264 0.005862 4.02000 2.72414 3.04035 0.003920 0.002891 -0.012462 2.83402 3.45767 0.96538 -0.008426 0.010386 0.002405 5.85991 1.52786 11.97710 -0.000246 -0.002595 0.008751 7.06543 0.86584 0.61350 0.007502 -0.005639 -0.000599 11.26312 6.61376 10.29654 -0.014741 -0.009021 -0.012620 3.74212 2.86561 12.13296 -0.002960 -0.005190 0.013678 ----------------------------------------------------------------------------------- total drift: -0.008057 -0.030721 0.026930 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4411015420 eV energy without entropy= -1428.4881752174 energy(sigma->0) = -1428.45679277 d Force = 0.4276107E-03[ 0.326E-03, 0.530E-03] d Energy = 0.4504731E-03-0.229E-04 d Force = 0.6214771E+00[ 0.622E+00, 0.621E+00] d Ewald = 0.6214772E+00-0.102E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000450 1 .order -0.000428 -0.000530 -0.000326 (g-gl).g = 0.170E-02 g.g = 0.292E-02 gl.gl = 0.258E-02 g(Force) = 0.292E-02 g(Stress)= 0.000E+00 ortho = 0.126E-03 gamma = 0.66056 trial = 0.17618 opt step = 0.45710 (harmonic = 0.45710) maximal distance =0.00211914 next E = -1428.441338 (d E = -0.00069) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.9706397E-05 (-0.2212590E-01) number of electron 692.0000074 magnetization augmentation part 29.5163088 magnetization free energy = -0.142844109149E+04 energy without entropy= -0.142848819827E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.3646477E-03 (-0.4723537E-03) number of electron 692.0000074 magnetization augmentation part 29.5168085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9730 0.9730 free energy = -0.142844145613E+04 energy without entropy= -0.142848852300E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.2775027E-04 (-0.1247037E-04) number of electron 692.0000074 magnetization augmentation part 29.5167216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 0.9561 1.9900 free energy = -0.142844142838E+04 energy without entropy= -0.142848854691E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 4) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.3321620E-06 (-0.6651491E-05) number of electron 692.0000074 magnetization augmentation part 29.5167216 magnetization free energy = -0.142844142872E+04 energy without entropy= -0.142848846346E+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 -57.1057 2 -55.1917 3 -55.2091 4 -57.1252 5 -55.0494 6 -55.2582 7 -55.2736 8 -55.1586 9 -57.1947 10 -57.2194 11 -55.3131 12 -54.3965 13 -54.2776 14 -55.8307 15 -54.3346 16 -54.4484 17 -55.6421 18 -54.2224 19 -54.3175 20 -55.3642 21 -54.3742 22 -54.2097 23 -57.3817 24 -55.4914 25 -55.4868 26 -57.4260 27 -55.3895 28 -55.4969 29 -55.4654 30 -55.3132 31 -57.3627 32 -57.4070 33 -55.2768 34 -54.0778 35 -54.0309 36 -55.3942 37 -53.8469 38 -54.1067 39 -55.5359 40 -54.1044 41 -54.2679 42 -55.2148 43 -54.2287 44 -54.0855 45 -57.2662 46 -55.2954 47 -55.3747 48 -57.2574 49 -55.2408 50 -55.4465 51 -55.2179 52 -55.1663 53 -56.9058 54 -57.4583 55 -55.3345 56 -54.1624 57 -54.2502 58 -55.6596 59 -54.1406 60 -54.2338 61 -55.9381 62 -54.3379 63 -54.5159 64 -55.3608 65 -54.6262 66 -54.4726 67 -57.1760 68 -55.3520 69 -55.3521 70 -57.2382 71 -55.1949 72 -55.2968 73 -55.3420 74 -55.2730 75 -57.2842 76 -57.1350 77 -55.2712 78 -54.1368 79 -54.1875 80 -55.7151 81 -54.0981 82 -54.1509 83 -56.4184 84 -54.9891 85 -54.9812 86 -56.0029 87 -55.1476 88 -54.5886 89 -57.8313 90 -55.5588 91 -55.5641 92 -57.6776 93 -55.3739 94 -55.4011 95 -55.3802 96 -55.3619 97 -57.3045 98 -57.2498 99 -55.3951 100 -54.4954 101 -54.3805 102 -55.8103 103 -54.2603 104 -54.4747 105 -55.4042 106 -53.7339 107 -53.7988 108 -53.5984 109 -53.9293 110 -53.9940 111 -70.2303 112 -70.5677 113 -70.8671 114 -70.8249 115 -70.6446 116 -70.5295 117 -70.5503 118 -70.6557 119 -71.1480 120 -70.7558 121 -77.2322 122 -75.7960 123 -75.7740 124 -75.8978 125 -75.9594 126 -76.8224 127 -76.0536 128 -76.1508 129 -76.1091 130 -76.1131 131 -77.2633 132 -76.0446 133 -75.8924 134 -75.4897 135 -75.7291 136 -77.1622 137 -75.8070 138 -75.9768 139 -75.9728 140 -75.8465 141 -77.0709 142 -76.6587 143 -76.4031 144 -76.0199 145 -75.9398 146 -37.9127 147 -38.0630 148 -37.5856 149 -37.5920 150 -37.7192 151 -37.7305 152 -37.4460 153 -37.4645 154 -37.7150 155 -37.6181 156 -38.3652 157 -38.1709 158 -37.2411 159 -37.3751 160 -36.9283 161 -37.2457 162 -37.2957 163 -37.3835 164 -37.5390 165 -37.3984 166 -38.2490 167 -38.0835 168 -37.1993 169 -37.6755 170 -37.3663 171 -37.3953 172 -37.5745 173 -37.6828 174 -37.9926 175 -37.8330 176 -38.1386 177 -38.2260 178 -37.2384 179 -37.6444 180 -37.3324 181 -37.1637 182 -37.8343 183 -38.0661 184 -38.1423 185 -37.7081 186 -38.2882 187 -38.3242 188 -37.6634 189 -37.6981 190 -37.5570 191 -37.7761 192 -36.8267 193 -36.9968 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.58825 5.97490 11.82186 -0.004370 -0.017161 0.016867 0.28895 6.67138 12.41290 -0.009792 0.001373 -0.005043 0.37747 7.94324 11.82917 0.009646 0.004757 0.000218 12.76628 8.05768 10.80026 0.010368 -0.018132 0.016282 1.30661 8.88532 12.25587 -0.014607 -0.002869 -0.009366 2.12479 8.47130 13.29970 -0.003616 -0.008662 0.002623 2.04930 7.19005 0.46216 -0.005575 -0.006134 -0.003398 1.13511 6.23893 0.02515 0.006652 -0.011227 0.008133 2.90487 7.16171 1.67521 0.003795 -0.000326 0.007859 3.02648 9.30171 0.72932 0.004829 0.000954 0.004091 3.66491 9.06162 3.09624 0.011743 0.006132 0.002812 4.60167 10.08280 3.23746 -0.002625 0.002496 0.006347 4.68151 10.79965 4.43231 0.018099 0.014204 -0.009163 3.81990 10.47429 5.47746 -0.005310 -0.004224 0.000401 2.88590 9.43948 5.34349 0.001606 0.005725 -0.005781 2.80915 8.73432 4.15690 -0.016812 -0.011838 0.003965 4.46567 12.27689 6.99184 0.000226 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0.005479 6.48526 8.43238 11.34458 0.016471 -0.007497 -0.000663 10.93729 2.77044 2.63128 -0.001852 0.000547 0.005059 11.96566 11.27990 5.00146 -0.006487 -0.013443 0.000474 1.52843 1.26131 4.53520 -0.002790 -0.003049 0.009146 10.34405 13.33071 10.24920 -0.006629 -0.002510 0.007091 2.26334 3.72762 10.96233 0.022512 0.004400 0.021576 1.23299 1.01444 10.79260 0.007504 -0.006008 0.000480 4.68381 4.43539 5.07894 0.009095 -0.000061 0.000553 8.16344 7.44376 4.84391 0.008334 0.002170 -0.003911 2.01076 8.09825 9.12265 -0.002364 -0.006170 -0.000723 5.92101 10.59780 9.35075 0.005734 0.003684 -0.001918 6.21470 1.45793 3.13996 0.008970 -0.001992 -0.000254 10.51806 5.64265 8.96227 -0.002815 -0.005334 -0.008314 13.04327 4.90066 5.15972 0.005736 -0.003158 -0.015444 8.77942 10.87382 6.92310 -0.012132 0.012934 0.009999 10.24424 9.70738 2.69711 -0.001558 0.007258 -0.004811 1.34860 9.89122 11.84398 -0.001880 -0.008970 0.001868 1.04048 5.25376 0.48296 -0.000377 0.008833 0.006237 5.24242 10.34584 2.39875 0.008259 0.003982 0.002907 5.39360 11.61679 4.52870 0.003900 0.005158 -0.000436 2.20166 9.22924 6.16587 -0.003225 0.002821 0.001277 2.06486 7.94739 4.03999 -0.009702 -0.006225 -0.001097 6.49486 11.56361 6.68216 0.002211 0.000539 0.000531 7.52282 0.08437 7.68606 0.004148 -0.001603 -0.000587 3.61830 1.73825 8.46638 0.000046 0.000780 0.000060 2.58430 13.16198 7.47070 -0.010602 -0.002847 -0.001503 5.38306 6.20450 9.63239 0.003494 -0.002566 0.000484 8.93312 3.31091 11.83194 -0.005818 0.008919 0.004825 10.29576 7.72455 0.77968 -0.001226 -0.000480 0.010457 12.04794 9.45289 0.82204 0.007346 0.003637 0.010083 10.16193 11.46997 10.92440 0.008948 0.010427 -0.004658 8.41338 9.73453 10.85161 0.005510 0.000947 -0.009108 1.27239 11.83664 0.06127 0.003101 -0.002031 0.000357 1.83509 12.52132 2.38343 0.008369 -0.002710 -0.001804 11.10334 13.07004 3.20506 -0.003910 0.003661 0.001946 10.54301 12.28859 0.93028 -0.007644 -0.001869 -0.000381 1.49049 1.82893 7.56404 0.001161 -0.001011 -0.001581 10.92994 12.22605 7.65397 0.009044 0.012132 0.000561 9.80818 1.11142 11.89047 -0.000112 -0.002048 0.000248 9.16851 1.88253 0.73357 -0.012762 -0.001179 -0.003263 13.29233 2.67155 1.66139 -0.007547 0.001698 -0.005924 0.48832 1.85186 12.83349 -0.004219 -0.002665 0.004532 8.98917 4.06228 1.17876 -0.006818 0.001780 -0.003768 7.06025 5.23864 2.19889 -0.011102 0.007761 -0.010665 8.46223 4.15620 6.11495 0.007770 -0.006894 0.000716 10.37588 2.91933 5.08683 0.021054 -0.013532 -0.001124 7.24703 9.10119 7.18665 0.004231 0.003653 -0.004803 3.12222 6.16080 7.13129 -0.000090 -0.004971 -0.008739 1.11312 10.14613 9.24057 -0.003995 0.002201 -0.000967 13.42563 12.14563 9.88335 -0.006024 0.000898 -0.003746 3.58532 0.32385 11.50330 -0.001918 -0.002556 -0.000517 4.74672 11.66849 11.00478 -0.002903 0.001205 0.002933 13.24142 3.36795 11.16889 -0.000216 0.005795 0.000700 11.51255 3.42750 9.38249 0.003290 0.003742 0.000289 1.16870 4.98623 6.85264 0.005675 -0.011068 0.009643 2.91216 4.38884 8.50572 -0.002054 -0.006291 -0.003098 11.81965 7.29248 3.68160 -0.013008 0.008924 0.005904 9.73237 8.40815 8.18889 0.003436 -0.004223 -0.004148 7.78756 10.65126 2.45083 0.001510 -0.006325 -0.010098 6.36479 12.54769 1.73074 -0.007496 0.005414 -0.009073 7.86918 1.44314 4.99296 0.001528 0.024443 0.015540 9.30267 13.00809 5.72216 0.009132 0.001601 0.005414 4.02078 2.72500 3.04076 0.003003 0.003239 -0.002631 2.83432 3.45775 0.96596 -0.020633 0.018058 0.005456 5.85926 1.52722 11.97699 -0.000028 -0.002689 0.010436 7.06519 0.86577 0.61333 0.009014 -0.006642 0.000712 11.26304 6.61264 10.29649 -0.004467 -0.006572 -0.004343 3.74146 2.86500 12.13334 -0.009425 -0.000886 0.004270 ----------------------------------------------------------------------------------- total drift: -0.005416 -0.023409 0.021717 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4414287155 eV energy without entropy= -1428.4884634603 energy(sigma->0) = -1428.45710696 d Force = 0.2604670E-03[ 0.188E-05, 0.519E-03] d Energy = 0.3271735E-03-0.667E-04 d Force = 0.9915705E+00[ 0.992E+00, 0.991E+00] d Ewald = 0.9915702E+00 0.224E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2649751E-03 (-0.9618403E-02) number of electron 692.0000076 magnetization augmentation part 29.5155158 magnetization free energy = -0.142844169336E+04 energy without entropy= -0.142848873089E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1586674E-03 (-0.2073294E-03) number of electron 692.0000076 magnetization augmentation part 29.5157484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9242 0.9242 free energy = -0.142844185203E+04 energy without entropy= -0.142848893120E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1364743E-04 (-0.5647383E-05) number of electron 692.0000076 magnetization augmentation part 29.5156971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 0.9304 1.9924 free energy = -0.142844183838E+04 energy without entropy= -0.142848890936E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.5510810E-07 (-0.4009109E-05) number of electron 692.0000076 magnetization augmentation part 29.5156971 magnetization free energy = -0.142844183843E+04 energy without entropy= -0.142848890225E+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 -57.1048 2 -55.1919 3 -55.2090 4 -57.1240 5 -55.0490 6 -55.2583 7 -55.2736 8 -55.1585 9 -57.1950 10 -57.2199 11 -55.3141 12 -54.3972 13 -54.2784 14 -55.8317 15 -54.3354 16 -54.4490 17 -55.6423 18 -54.2223 19 -54.3177 20 -55.3642 21 -54.3742 22 -54.2094 23 -57.3821 24 -55.4918 25 -55.4870 26 -57.4259 27 -55.3896 28 -55.4973 29 -55.4655 30 -55.3133 31 -57.3629 32 -57.4071 33 -55.2768 34 -54.0779 35 -54.0309 36 -55.3941 37 -53.8470 38 -54.1070 39 -55.5349 40 -54.1038 41 -54.2675 42 -55.2141 43 -54.2283 44 -54.0849 45 -57.2662 46 -55.2954 47 -55.3746 48 -57.2571 49 -55.2412 50 -55.4467 51 -55.2180 52 -55.1665 53 -56.9060 54 -57.4583 55 -55.3343 56 -54.1624 57 -54.2502 58 -55.6592 59 -54.1406 60 -54.2336 61 -55.9382 62 -54.3384 63 -54.5164 64 -55.3611 65 -54.6262 66 -54.4727 67 -57.1769 68 -55.3521 69 -55.3518 70 -57.2386 71 -55.1949 72 -55.2968 73 -55.3419 74 -55.2731 75 -57.2840 76 -57.1344 77 -55.2704 78 -54.1363 79 -54.1869 80 -55.7143 81 -54.0973 82 -54.1503 83 -56.4191 84 -54.9900 85 -54.9816 86 -56.0038 87 -55.1482 88 -54.5893 89 -57.8314 90 -55.5592 91 -55.5651 92 -57.6784 93 -55.3738 94 -55.4013 95 -55.3811 96 -55.3619 97 -57.3052 98 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-37.8315 176 -38.1378 177 -38.2265 178 -37.2382 179 -37.6439 180 -37.3318 181 -37.1638 182 -37.8369 183 -38.0662 184 -38.1423 185 -37.7082 186 -38.2894 187 -38.3249 188 -37.6616 189 -37.6985 190 -37.5558 191 -37.7740 192 -36.8258 193 -36.9951 194 -37.2899 195 -37.5257 196 -39.8097 197 -36.7682 E-fermi : -0.3377 XC(G=0): -7.3940 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9495 2.00000 2 -22.6444 2.00000 3 -22.6359 2.00000 4 -22.5843 2.00000 5 -22.5811 2.00000 6 -22.5354 2.00000 7 -22.5058 2.00000 8 -22.4901 2.00000 9 -22.4225 2.00000 10 -22.3975 2.00000 11 -22.3560 2.00000 12 -22.3528 2.00000 13 -22.3132 2.00000 14 -22.2452 2.00000 15 -22.1791 2.00000 16 -22.0588 2.00000 17 -22.0453 2.00000 18 -21.9324 2.00000 19 -21.8811 2.00000 20 -21.8499 2.00000 21 -21.8412 2.00000 22 -21.8156 2.00000 23 -21.7561 2.00000 24 -21.6939 2.00000 25 -21.4644 2.00000 26 -20.2394 2.00000 27 -19.9109 2.00000 28 -19.8484 2.00000 29 -19.8340 2.00000 30 -19.7337 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-0.029939 0.016856 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4418384334 eV energy without entropy= -1428.4889022535 energy(sigma->0) = -1428.45752637 d Force = 0.3665357E-03[ 0.254E-03, 0.479E-03] d Energy = 0.4097180E-03-0.432E-04 d Force = 0.1425454E+01[ 0.143E+01, 0.143E+01] d Ewald = 0.1425454E+01-0.212E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000410 1 .order -0.000367 -0.000479 -0.000254 (g-gl).g = 0.226E-02 g.g = 0.205E-02 gl.gl = 0.292E-02 g(Force) = 0.205E-02 g(Stress)= 0.000E+00 ortho = 0.668E-05 gamma = 0.77199 trial = 0.23236 opt step = 0.33186 (harmonic = 0.49607) maximal distance =0.00133097 next E = -1428.441896 (d E = -0.00047) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.7568522E-04 (-0.1771513E-02) number of electron 692.0000077 magnetization augmentation part 29.5151760 magnetization free energy = -0.142844191406E+04 energy without entropy= -0.142848896578E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.3000516E-04 (-0.3905804E-04) number of electron 692.0000077 magnetization augmentation part 29.5153058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9079 0.9079 free energy = -0.142844194407E+04 energy without entropy= -0.142848902525E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.2800312E-05 (-0.8654592E-06) number of electron 692.0000077 magnetization augmentation part 29.5153058 magnetization free energy = -0.142844194127E+04 energy without entropy= -0.142848901490E+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 -57.1055 2 -55.1923 3 -55.2091 4 -57.1225 5 -55.0487 6 -55.2584 7 -55.2738 8 -55.1591 9 -57.1953 10 -57.2199 11 -55.3143 12 -54.3973 13 -54.2784 14 -55.8317 15 -54.3354 16 -54.4490 17 -55.6425 18 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total augmentation occupancy for first ion, spin component: 1 9.121 -4.355 -0.450 -0.027 -0.317 -0.105 -0.003 -0.070 -4.355 2.232 0.284 0.049 0.243 0.067 0.002 0.046 -0.450 0.284 1.882 -0.203 0.249 0.203 -0.040 0.035 -0.027 0.049 -0.203 1.398 0.205 -0.040 0.119 0.027 -0.317 0.243 0.249 0.205 1.532 0.035 0.027 0.131 -0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006 -0.003 0.002 -0.040 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 904.81754 904.81754 904.81754 Ewald -3844.66568 -12.00400 -3017.44903 -199.52685 2223.34937 1111.93504 Hartree 5960.85103 9579.48770 6486.95864 -328.10355 1130.77917 207.12769 E(xc) -2772.81690 -2774.82025 -2772.51040 1.03116 5.73519 4.85564 Local -10754.09361-18300.54163-12165.84321 555.51874 -3284.05049 -1239.48160 n-local -1260.26409 -1258.95239 -1258.29754 -8.19258 -0.04844 -5.08515 augment 137.00999 139.36287 140.75125 -0.39360 2.32129 0.19905 Kinetic 11610.55835 11708.62757 11664.57665 -18.92480 -79.31392 -75.16821 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6033730 -14.0225862 -16.9960940 1.4085379 -1.2278421 4.3824627 in kB -12.2547628 -9.2372210 -11.1959858 0.9278585 -0.8088272 2.8868981 external PRESSURE = -10.8959899 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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----------------------------------------------------------------------------------------------- 0.902E+01 0.585E+01 0.604E+02 -.252E-11 -.618E-12 0.147E-11 -.904E+01 -.588E+01 -.604E+02 0.637E-02 -.349E-02 0.193E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.58817 5.97405 11.82286 -0.003774 0.014826 -0.003144 0.28876 6.67089 12.41347 -0.004385 -0.007891 0.004496 0.37753 7.94255 11.82942 0.002022 -0.003974 -0.001204 12.76662 8.05678 10.80074 -0.010451 0.000293 -0.015267 1.30644 8.88444 12.25570 0.003775 0.002478 0.003252 2.12486 8.47068 13.29970 -0.003898 -0.005971 -0.000059 2.04915 7.18969 0.46227 0.003302 -0.010113 0.010543 1.13493 6.23839 0.02577 0.002469 -0.003886 0.002693 2.90474 7.16155 1.67578 -0.000066 -0.000858 0.001462 3.02676 9.30125 0.72932 -0.002079 -0.003931 0.000628 3.66497 9.06161 3.09636 0.002102 0.001215 0.006630 4.60171 10.08259 3.23737 0.008751 0.011231 0.008567 4.68188 10.79962 4.43222 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0.000801 -0.007615 -0.004094 9.26772 8.57815 12.48335 0.002448 -0.000128 0.005933 10.27509 8.52606 0.04895 0.002859 -0.005417 0.003306 11.27057 9.49317 0.06126 0.005823 -0.006395 0.008427 11.24290 10.53599 12.54274 0.008770 0.000594 0.002196 10.20630 10.63136 11.61497 -0.000616 0.005358 -0.012778 9.21972 9.65141 11.57946 -0.001420 -0.001286 -0.005095 12.60680 11.97341 0.37958 0.004735 0.007620 0.008211 0.47592 12.09789 0.75661 -0.002488 -0.003961 -0.011706 0.79422 12.49230 2.06205 -0.001286 -0.002299 -0.003041 13.23438 12.79427 2.95260 0.002152 -0.006008 -0.001790 11.90077 12.77651 2.52239 -0.003626 -0.005483 -0.014918 11.58240 12.35261 1.24918 -0.007646 0.002299 -0.009902 12.57437 12.31343 5.24323 -0.000125 -0.009730 -0.006088 12.62143 13.03211 6.52103 0.001579 0.001058 0.008606 0.20669 0.47927 6.45822 0.009202 0.005992 -0.002777 0.69693 0.52699 5.03633 -0.001501 -0.001894 0.003442 0.62413 1.17046 7.59236 0.003946 -0.002163 -0.005842 13.32114 0.96968 8.73851 0.005251 0.004886 0.002255 12.15552 0.20898 8.71105 -0.006282 -0.002529 -0.008120 11.79287 12.89472 7.62294 -0.002675 0.000544 0.000303 11.45672 0.31813 10.00303 -0.004642 0.003369 0.000786 0.04911 1.49642 10.15260 0.006135 -0.005021 0.010341 11.92513 1.47360 12.16590 0.002239 0.003239 -0.002809 10.57624 1.48269 12.56596 -0.006050 0.008358 0.012816 10.21478 1.92470 0.43391 -0.017778 -0.001683 -0.003524 11.18694 2.39109 1.32018 -0.001039 -0.004553 -0.013524 12.53166 2.35665 0.94485 0.002970 0.006736 0.007303 12.90149 1.88996 13.09018 0.003271 0.002887 0.004774 9.78648 3.38775 3.06848 0.003216 -0.002514 -0.000178 8.84589 4.02740 2.25473 -0.005504 0.003100 -0.012792 7.77132 4.70797 2.83233 -0.011833 0.006281 -0.005743 7.62608 4.75468 4.21662 0.003977 -0.005950 -0.004742 8.56424 4.10193 5.02839 -0.001233 -0.003255 -0.007048 9.63300 3.41772 4.46259 0.003381 -0.003254 0.018468 5.38364 5.38331 5.36674 0.002395 0.008403 0.000242 5.10899 6.52427 6.31338 0.001829 0.004137 0.004608 6.21969 7.37676 6.30505 0.000394 0.004653 0.005807 7.16419 6.88730 5.27920 0.000157 0.012484 0.003330 6.37078 8.45278 7.17600 0.003461 0.000226 -0.001879 5.30402 8.65803 8.03833 0.002055 -0.003440 -0.007367 4.14886 7.87487 7.99777 -0.001789 -0.000299 -0.002319 4.01858 6.77566 7.14645 -0.003131 -0.001639 0.002492 3.14960 8.49709 8.91113 -0.002969 -0.003775 -0.002668 5.10900 9.75561 9.01389 -0.001719 0.008588 0.006937 3.04929 10.78696 9.98088 -0.001436 0.001948 0.002813 1.68799 10.94599 9.69997 0.005443 0.003402 0.002513 1.02291 12.11795 10.04774 -0.004590 0.006831 0.000603 1.72893 13.19439 10.59214 -0.001508 -0.000609 -0.000869 3.05568 12.99345 10.98683 0.001423 -0.002184 -0.000120 3.70872 11.79308 10.70796 -0.006054 -0.000538 0.001536 1.49761 3.64641 9.99520 -0.013403 -0.006201 -0.002239 0.09774 3.07016 10.15754 0.006868 -0.005507 -0.014053 12.56870 3.59278 9.17260 0.003455 -0.001573 0.005106 12.96301 4.29694 8.08645 0.001869 -0.002774 0.005263 0.90032 4.51576 7.79875 0.005660 0.001351 0.006198 1.85991 4.17658 8.68998 0.010654 0.005169 -0.024172 11.07019 5.85428 7.88352 0.000222 -0.008508 -0.003362 10.86177 6.98443 6.97479 0.004736 -0.008255 0.003073 11.50554 6.70527 5.76029 0.003977 -0.004215 0.000285 12.29290 5.45987 5.93986 0.004754 -0.007675 -0.000310 11.38325 7.53758 4.65087 -0.005540 0.008875 -0.001296 10.62766 8.68438 4.87447 -0.004176 0.002638 -0.000061 10.10558 9.00937 6.12870 0.002832 -0.000855 -0.001406 10.18133 8.16659 7.22483 -0.003622 0.000590 -0.003196 9.33296 10.26070 6.01394 0.005597 -0.000808 0.004617 10.09983 9.67861 3.90393 0.002773 -0.014416 0.007353 8.61764 11.70491 4.13965 -0.007936 0.004866 -0.005629 7.81646 11.59224 2.99960 0.004540 -0.008573 0.002455 7.02423 12.66424 2.58903 0.001319 -0.003248 0.002281 7.03675 0.38227 3.33261 -0.004525 0.006286 0.000749 7.87959 0.50648 4.44196 0.005176 0.000322 0.011469 8.67086 12.91554 4.84183 0.001964 -0.008325 -0.000424 5.58744 1.74021 1.93988 -0.002969 0.004709 0.004733 4.40149 2.47088 2.05063 -0.002876 -0.001074 -0.018017 3.75197 2.87417 0.88673 0.000373 0.002844 -0.010902 4.26581 2.54499 13.03175 0.005493 -0.006018 0.022321 5.44896 1.81164 12.94640 -0.009683 0.001296 0.010303 6.12949 1.41679 0.69419 0.003198 -0.006418 -0.010810 12.04813 6.86506 10.90505 -0.004294 -0.004380 0.003363 3.41007 8.47887 1.82477 -0.006868 -0.007510 -0.002767 6.19654 2.15615 8.79746 0.000980 -0.002937 0.000800 8.40137 7.45997 12.31121 0.007422 0.004500 0.001139 13.41300 13.00616 4.35058 0.003698 0.003917 0.007110 12.28249 1.05835 10.84963 -0.005635 -0.007171 -0.007728 6.69568 5.63547 4.86024 0.001675 -0.000045 -0.014298 3.75273 9.66145 9.45166 -0.004010 -0.001460 -0.000642 12.03956 5.02293 7.28469 -0.012186 0.008178 -0.008277 9.31158 10.58492 4.65458 -0.000740 -0.003993 -0.005596 3.77909 11.10604 6.69530 -0.000067 0.001222 0.001160 12.15989 4.85461 12.07309 0.000285 -0.006081 0.005907 12.52689 8.95761 10.00870 0.005503 -0.012718 0.009448 3.10419 6.23574 2.44713 -0.005981 -0.003809 0.003411 3.33772 10.47285 0.58431 -0.001030 -0.003208 -0.005843 12.27556 11.47730 12.52798 0.004110 -0.003009 0.004000 7.75979 1.05409 10.16217 -0.001547 0.000553 0.008499 4.81378 3.83152 7.92817 0.010614 -0.002759 0.006996 9.75463 5.76649 13.24537 -0.001390 0.010100 -0.005443 6.48556 8.43280 11.34454 0.010304 0.003727 -0.002324 10.93721 2.77013 2.63138 -0.006410 0.001377 0.008336 11.96564 11.27982 5.00137 -0.000634 -0.002560 0.002003 1.52905 1.26084 4.53509 0.006083 0.002358 0.004607 10.34389 13.33101 10.24870 0.003106 0.003088 0.003988 2.26371 3.72787 10.96175 0.007147 0.003301 -0.008847 1.23324 1.01464 10.79248 0.000432 -0.000885 -0.001586 4.68335 4.43561 5.07851 -0.003831 -0.013500 -0.006957 8.16298 7.44401 4.84383 -0.003228 -0.004280 -0.002290 2.01025 8.09802 9.12283 0.001732 -0.005030 -0.001515 5.92057 10.59774 9.35074 -0.002483 -0.004409 -0.005445 6.21512 1.45846 3.14023 0.010418 -0.001756 -0.001876 10.51823 5.64233 8.96202 -0.004940 -0.005109 -0.004851 13.04268 4.90049 5.15887 -0.011491 0.007609 -0.001509 8.77918 10.87391 6.92345 -0.005546 0.001623 0.002505 10.24426 9.70808 2.69691 -0.001100 0.006929 -0.010419 1.34882 9.89015 11.84387 -0.003113 -0.003819 -0.001930 1.04016 5.25355 0.48400 -0.000649 0.005986 0.007201 5.24291 10.34562 2.39873 0.003255 0.001107 0.007143 5.39411 11.61685 4.52859 0.001346 0.000969 -0.001728 2.20109 9.23002 6.16593 0.003034 0.004815 -0.005837 2.06428 7.94789 4.04014 -0.009685 -0.006057 -0.001274 6.49498 11.56367 6.68232 0.003756 -0.000266 0.000034 7.52321 0.08408 7.68668 -0.001389 -0.001338 -0.000033 3.61845 1.73833 8.46703 0.002304 -0.002882 -0.001466 2.58449 13.16232 7.47076 -0.007948 -0.003187 -0.001747 5.38350 6.20487 9.63217 0.003705 -0.004213 -0.000895 8.93261 3.31143 11.83305 0.001265 0.003882 0.008849 10.29570 7.72540 0.78014 -0.001645 0.006979 0.002609 12.04817 9.45382 0.82244 -0.000290 0.003749 0.002775 10.16326 11.46999 10.92315 0.008818 0.005181 -0.001293 8.41449 9.73460 10.85035 0.007138 0.000578 -0.007659 1.27327 11.83632 0.06116 0.000184 -0.000823 0.003744 1.83567 12.52084 2.38327 0.007919 -0.002160 -0.001037 11.10376 13.07011 3.20474 -0.002926 0.004011 0.003036 10.54339 12.28885 0.92984 -0.001676 -0.001229 0.001394 1.49097 1.82884 7.56385 -0.002385 -0.003349 -0.002096 10.92987 12.22662 7.65353 0.007553 0.010771 0.000143 9.80807 1.11115 11.89025 0.000983 -0.002159 -0.001178 9.16804 1.88206 0.73337 -0.003278 -0.000558 -0.005609 13.29237 2.67124 1.66151 -0.006620 0.002364 -0.005173 0.48817 1.85197 12.83363 0.005854 -0.003798 0.000143 8.98908 4.06238 1.17818 -0.006554 0.000632 0.004249 7.06018 5.23911 2.19844 -0.008551 0.005261 -0.007470 8.46219 4.15626 6.11481 0.006564 -0.006432 -0.002885 10.37589 2.91917 5.08672 0.012338 -0.007952 -0.004543 7.24652 9.10129 7.18637 -0.000143 0.001534 -0.003923 3.12146 6.16094 7.13115 -0.002162 -0.005612 -0.008642 1.11263 10.14636 9.24066 -0.004715 -0.000285 -0.002073 13.42547 12.14612 9.88302 -0.006075 0.000041 -0.003533 3.58513 0.32358 11.50376 -0.002414 -0.002982 -0.000436 4.74611 11.66804 11.00558 -0.000167 0.000672 0.003964 13.24177 3.36812 11.16870 -0.000499 0.008619 0.009519 11.51297 3.42776 9.38244 -0.000541 0.002256 0.003026 1.16868 4.98515 6.85161 0.002746 -0.009636 0.007309 2.91250 4.38802 8.50452 -0.004273 -0.005605 -0.004713 11.81899 7.29248 3.68153 -0.011518 0.008052 0.000790 9.73194 8.40788 8.18851 0.002130 -0.005496 -0.000463 7.78752 10.65105 2.45124 0.001029 0.001439 -0.006396 6.36458 12.54784 1.73090 -0.006308 0.006173 -0.007642 7.86944 1.44362 4.99348 0.001877 0.016098 0.010683 9.30297 13.00816 5.72279 0.003311 0.001510 -0.002200 4.02154 2.72584 3.04110 0.004157 0.002049 -0.005494 2.83427 3.45811 0.96658 -0.012362 0.012910 0.005979 5.85867 1.52660 11.97706 -0.001602 -0.001867 0.010171 7.06511 0.86560 0.61318 0.007119 -0.005843 0.000082 11.26289 6.61150 10.29636 0.012132 -0.001102 0.008533 3.74071 2.86442 12.13375 -0.008460 -0.001048 0.008887 ----------------------------------------------------------------------------------- total drift: -0.016876 -0.030476 0.009433 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4419412684 eV energy without entropy= -1428.4890149030 energy(sigma->0) = -1428.45763248 d Force = 0.9669267E-04[ 0.844E-04, 0.109E-03] d Energy = 0.1028350E-03-0.614E-05 d Force = 0.6104568E+00[ 0.610E+00, 0.610E+00] d Ewald = 0.6104569E+00-0.986E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2532304E-04 (-0.6973710E-02) number of electron 692.0000078 magnetization augmentation part 29.5142692 magnetization free energy = -0.142844191875E+04 energy without entropy= -0.142848894682E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1069928E-03 (-0.1443627E-03) number of electron 692.0000078 magnetization augmentation part 29.5144549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9594 0.9594 free energy = -0.142844202574E+04 energy without entropy= -0.142848911537E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 3) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.9364056E-05 (-0.3942078E-05) number of electron 692.0000078 magnetization augmentation part 29.5144549 magnetization free energy = -0.142844201637E+04 energy without entropy= -0.142848909829E+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 -57.1054 2 -55.1925 3 -55.2091 4 -57.1210 5 -55.0484 6 -55.2584 7 -55.2738 8 -55.1592 9 -57.1957 10 -57.2202 11 -55.3147 12 -54.3976 13 -54.2789 14 -55.8321 15 -54.3357 16 -54.4493 17 -55.6425 18 -54.2220 19 -54.3178 20 -55.3638 21 -54.3740 22 -54.2086 23 -57.3830 24 -55.4924 25 -55.4877 26 -57.4246 27 -55.3898 28 -55.4969 29 -55.4655 30 -55.3135 31 -57.3625 32 -57.4078 33 -55.2770 34 -54.0778 35 -54.0309 36 -55.3942 37 -53.8475 38 -54.1074 39 -55.5346 40 -54.1039 41 -54.2675 42 -55.2139 43 -54.2273 44 -54.0839 45 -57.2659 46 -55.2955 47 -55.3745 48 -57.2577 49 -55.2414 50 -55.4468 51 -55.2181 52 -55.1664 53 -56.9060 54 -57.4581 55 -55.3341 56 -54.1621 57 -54.2501 58 -55.6587 59 -54.1401 60 -54.2329 61 -55.9376 62 -54.3384 63 -54.5167 64 -55.3612 65 -54.6259 66 -54.4726 67 -57.1786 68 -55.3521 69 -55.3511 70 -57.2379 71 -55.1944 72 -55.2966 73 -55.3416 74 -55.2734 75 -57.2837 76 -57.1331 77 -55.2696 78 -54.1356 79 -54.1861 80 -55.7135 81 -54.0964 82 -54.1495 83 -56.4182 84 -54.9908 85 -54.9814 86 -56.0047 87 -55.1487 88 -54.5908 89 -57.8314 90 -55.5600 91 -55.5663 92 -57.6789 93 -55.3740 94 -55.4019 95 -55.3824 96 -55.3622 97 -57.3056 98 -57.2505 99 -55.3945 100 -54.4954 101 -54.3812 102 -55.8118 103 -54.2615 104 -54.4754 105 -55.4059 106 -53.7344 107 -53.7988 108 -53.5991 109 -53.9294 110 -53.9947 111 -70.2242 112 -70.5695 113 -70.8682 114 -70.8272 115 -70.6448 116 -70.5307 117 -70.5530 118 -70.6545 119 -71.1499 120 -70.7539 121 -77.2352 122 -75.8005 123 -75.7655 124 -75.8998 125 -75.9599 126 -76.8257 127 -76.0571 128 -76.1439 129 -76.1059 130 -76.1151 131 -77.2612 132 -76.0431 133 -75.8950 134 -75.4896 135 -75.7246 136 -77.1603 137 -75.8117 138 -75.9740 139 -75.9732 140 -75.8424 141 -77.0761 142 -76.6579 143 -76.4029 144 -76.0211 145 -75.9424 146 -37.9134 147 -38.0665 148 -37.5839 149 -37.5904 150 -37.7146 151 -37.7323 152 -37.4468 153 -37.4622 154 -37.7127 155 -37.6162 156 -38.3649 157 -38.1750 158 -37.2356 159 -37.3709 160 -36.9270 161 -37.2454 162 -37.2937 163 -37.3831 164 -37.5376 165 -37.3942 166 -38.2482 167 -38.0842 168 -37.1993 169 -37.6712 170 -37.3670 171 -37.3993 172 -37.5719 173 -37.6819 174 -37.9902 175 -37.8288 176 -38.1358 177 -38.2280 178 -37.2382 179 -37.6437 180 -37.3308 181 -37.1635 182 -37.8400 183 -38.0659 184 -38.1431 185 -37.7088 186 -38.2907 187 -38.3257 188 -37.6588 189 -37.6985 190 -37.5544 191 -37.7719 192 -36.8250 193 -36.9929 194 -37.2899 195 -37.5249 196 -39.8025 197 -36.7666 E-fermi : -0.3377 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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-0.003229 -0.001918 3.40998 8.47876 1.82501 -0.006873 -0.008230 -0.007429 6.19662 2.15621 8.79791 0.003208 -0.002710 0.001256 8.40148 7.46030 12.31113 0.009254 0.004800 0.002922 13.41322 13.00607 4.35048 0.004185 0.003452 0.007864 12.28257 1.05856 10.84937 -0.009186 -0.009485 -0.005936 6.69542 5.63544 4.86019 0.002327 0.001848 -0.015499 3.75248 9.66133 9.45182 -0.005136 -0.002530 -0.001141 12.03938 5.02288 7.28452 -0.012477 0.008681 -0.011818 9.31174 10.58482 4.65479 -0.004764 -0.001527 -0.007022 3.77910 11.10635 6.69545 -0.001691 -0.004237 -0.003497 12.15972 4.85437 12.07338 -0.003554 -0.021604 0.012130 12.52697 8.95713 10.00859 0.010624 -0.027399 0.023220 3.10403 6.23571 2.44757 -0.006515 -0.002751 0.002818 3.33782 10.47252 0.58407 0.000659 -0.000926 -0.005458 12.27603 11.47754 12.52769 0.001018 -0.005970 0.003007 7.75966 1.05422 10.16289 0.001751 -0.005240 0.009839 4.81414 3.83157 7.92796 0.025404 -0.008041 0.021265 9.75450 5.76691 13.24590 -0.011432 0.013560 -0.013656 6.48574 8.43305 11.34452 0.006559 0.009303 -0.003229 10.93716 2.76994 2.63144 -0.009078 0.002147 0.010431 11.96564 11.27977 5.00131 0.002665 0.003839 0.003066 1.52941 1.26056 4.53502 0.009627 0.006137 0.002302 10.34379 13.33119 10.24841 0.009232 0.005897 0.003061 2.26394 3.72802 10.96140 -0.001966 0.002173 -0.025202 1.23339 1.01476 10.79241 -0.004154 0.001582 -0.002759 4.68308 4.43575 5.07825 -0.010569 -0.022093 -0.010353 8.16270 7.44417 4.84379 -0.008914 -0.008731 -0.001034 2.00995 8.09789 9.12293 0.005008 -0.003870 -0.002096 5.92031 10.59770 9.35073 -0.006804 -0.009153 -0.007536 6.21538 1.45878 3.14040 0.010897 -0.002716 -0.003856 10.51833 5.64214 8.96187 -0.006501 -0.004447 -0.002388 13.04232 4.90040 5.15836 -0.020301 0.014471 0.007914 8.77904 10.87397 6.92366 -0.001440 -0.005286 -0.002330 10.24427 9.70849 2.69679 -0.001221 0.005693 -0.013445 1.34895 9.88952 11.84381 -0.003949 -0.000689 -0.004209 1.03997 5.25342 0.48462 -0.000804 0.004276 0.007710 5.24320 10.34549 2.39872 0.000191 -0.000591 0.009638 5.39441 11.61688 4.52852 -0.000290 -0.001613 -0.002538 2.20075 9.23049 6.16596 0.006780 0.005898 -0.010130 2.06393 7.94819 4.04023 -0.009688 -0.006056 -0.001369 6.49506 11.56371 6.68241 0.004617 -0.000763 -0.000297 7.52344 0.08390 7.68705 -0.004830 -0.001147 0.000207 3.61853 1.73838 8.46742 0.003587 -0.005079 -0.002469 2.58459 13.16253 7.47079 -0.006468 -0.003437 -0.001916 5.38376 6.20508 9.63204 0.003735 -0.005286 -0.001725 8.93231 3.31174 11.83372 0.005485 0.000841 0.011167 10.29566 7.72591 0.78041 -0.001930 0.011393 -0.002177 12.04830 9.45439 0.82267 -0.005001 0.003711 -0.001671 10.16406 11.47000 10.92240 0.008550 0.002100 0.000826 8.41516 9.73464 10.84960 0.007968 0.000311 -0.006680 1.27380 11.83612 0.06109 -0.001849 -0.000085 0.005812 1.83602 12.52056 2.38318 0.007542 -0.001811 -0.000528 11.10401 13.07014 3.20454 -0.002454 0.004150 0.003661 10.54362 12.28900 0.92957 0.001981 -0.000948 0.002544 1.49126 1.82878 7.56374 -0.004641 -0.004830 -0.002410 10.92983 12.22696 7.65326 0.006627 0.009900 -0.000077 9.80800 1.11099 11.89011 0.001662 -0.002191 -0.002004 9.16776 1.88178 0.73326 0.002465 -0.000168 -0.007053 13.29239 2.67105 1.66159 -0.006187 0.002765 -0.004746 0.48808 1.85203 12.83371 0.011839 -0.004534 -0.002524 8.98903 4.06243 1.17783 -0.006458 -0.000086 0.009058 7.06014 5.23939 2.19817 -0.007072 0.003671 -0.005503 8.46216 4.15629 6.11472 0.005818 -0.006197 -0.005045 10.37589 2.91908 5.08666 0.007098 -0.004627 -0.006578 7.24622 9.10135 7.18620 -0.002791 0.000176 -0.003401 3.12101 6.16103 7.13107 -0.003383 -0.006041 -0.008585 1.11234 10.14649 9.24071 -0.005143 -0.001787 -0.002753 13.42537 12.14642 9.88282 -0.006119 -0.000527 -0.003398 3.58501 0.32342 11.50403 -0.002756 -0.003280 -0.000494 4.74574 11.66777 11.00607 0.001423 0.000389 0.004447 13.24198 3.36822 11.16859 -0.000739 0.010295 0.014820 11.51322 3.42791 9.38241 -0.002894 0.001315 0.004643 1.16867 4.98451 6.85099 0.000890 -0.008726 0.005988 2.91271 4.38752 8.50380 -0.005689 -0.005123 -0.005632 11.81859 7.29249 3.68149 -0.010633 0.007530 -0.002323 9.73168 8.40772 8.18829 0.001306 -0.006249 0.001795 7.78749 10.65093 2.45149 0.000690 0.006112 -0.004145 6.36445 12.54793 1.73099 -0.005747 0.006491 -0.006897 7.86959 1.44390 4.99379 0.002040 0.011122 0.007866 9.30315 13.00821 5.72317 -0.000317 0.001401 -0.006888 4.02200 2.72634 3.04129 0.004713 0.001314 -0.007218 2.83424 3.45833 0.96695 -0.007388 0.009733 0.006266 5.85831 1.52623 11.97709 -0.002611 -0.001380 0.010165 7.06506 0.86550 0.61310 0.005995 -0.005402 -0.000392 11.26280 6.61082 10.29629 0.022083 0.002267 0.016267 3.74026 2.86408 12.13400 -0.008037 -0.001089 0.011538 ----------------------------------------------------------------------------------- total drift: -0.011164 -0.028237 0.005760 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4420163744 eV energy without entropy= -1428.4890982865 energy(sigma->0) = -1428.45771035 d Force = 0.8134548E-04[-0.619E-05, 0.169E-03] d Energy = 0.7510599E-04 0.624E-05 d Force = 0.1221110E+01[ 0.122E+01, 0.122E+01] d Ewald = 0.1221111E+01-0.461E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1711131E-03 (-0.1015498E-01) number of electron 692.0000080 magnetization augmentation part 29.5137954 magnetization free energy = -0.142844219685E+04 energy without entropy= -0.142848923930E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1556414E-03 (-0.2074978E-03) number of electron 692.0000080 magnetization augmentation part 29.5139693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0256 1.0256 free energy = -0.142844235249E+04 energy without entropy= -0.142848942440E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1064820E-04 (-0.5878682E-05) number of electron 692.0000080 magnetization augmentation part 29.5139304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5157 0.9737 2.0578 free energy = -0.142844234184E+04 energy without entropy= -0.142848942357E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 4) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.7351337E-06 (-0.2922703E-05) number of electron 692.0000080 magnetization augmentation part 29.5139304 magnetization free energy = -0.142844234258E+04 energy without entropy= -0.142848940041E+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 -57.1038 2 -55.1921 3 -55.2089 4 -57.1216 5 -55.0483 6 -55.2583 7 -55.2735 8 -55.1583 9 -57.1957 10 -57.2210 11 -55.3161 12 -54.3990 13 -54.2801 14 -55.8332 15 -54.3369 16 -54.4506 17 -55.6421 18 -54.2219 19 -54.3177 20 -55.3637 21 -54.3738 22 -54.2086 23 -57.3823 24 -55.4918 25 -55.4871 26 -57.4248 27 -55.3894 28 -55.4971 29 -55.4655 30 -55.3130 31 -57.3625 32 -57.4072 33 -55.2777 34 -54.0786 35 -54.0317 36 -55.3950 37 -53.8480 38 -54.1080 39 -55.5350 40 -54.1038 41 -54.2676 42 -55.2144 43 -54.2284 44 -54.0850 45 -57.2664 46 -55.2954 47 -55.3743 48 -57.2573 49 -55.2413 50 -55.4469 51 -55.2181 52 -55.1662 53 -56.9068 54 -57.4583 55 -55.3350 56 -54.1627 57 -54.2510 58 -55.6594 59 -54.1410 60 -54.2337 61 -55.9380 62 -54.3388 63 -54.5171 64 -55.3615 65 -54.6262 66 -54.4729 67 -57.1781 68 -55.3522 69 -55.3514 70 -57.2385 71 -55.1947 72 -55.2965 73 -55.3414 74 -55.2731 75 -57.2830 76 -57.1328 77 -55.2690 78 -54.1352 79 -54.1856 80 -55.7128 81 -54.0958 82 -54.1491 83 -56.4192 84 -54.9916 85 -54.9818 86 -56.0051 87 -55.1481 88 -54.5903 89 -57.8309 90 -55.5598 91 -55.5661 92 -57.6795 93 -55.3738 94 -55.4023 95 -55.3827 96 -55.3622 97 -57.3061 98 -57.2506 99 -55.3950 100 -54.4964 101 -54.3824 102 -55.8126 103 -54.2621 104 -54.4758 105 -55.4060 106 -53.7341 107 -53.7988 108 -53.5992 109 -53.9294 110 -53.9951 111 -70.2235 112 -70.5704 113 -70.8671 114 -70.8263 115 -70.6452 116 -70.5316 117 -70.5528 118 -70.6535 119 -71.1498 120 -70.7538 121 -77.2352 122 -75.7974 123 -75.7683 124 -75.8989 125 -75.9611 126 -76.8237 127 -76.0561 128 -76.1464 129 -76.1069 130 -76.1140 131 -77.2611 132 -76.0441 133 -75.8940 134 -75.4905 135 -75.7249 136 -77.1597 137 -75.8098 138 -75.9756 139 -75.9722 140 -75.8434 141 -77.0754 142 -76.6579 143 -76.4040 144 -76.0212 145 -75.9415 146 -37.9153 147 -38.0661 148 -37.5845 149 -37.5913 150 -37.7155 151 -37.7330 152 -37.4453 153 -37.4623 154 -37.7130 155 -37.6149 156 -38.3655 157 -38.1751 158 -37.2366 159 -37.3707 160 -36.9270 161 -37.2458 162 -37.2931 163 -37.3818 164 -37.5368 165 -37.3949 166 -38.2474 167 -38.0856 168 -37.1975 169 -37.6716 170 -37.3682 171 -37.3995 172 -37.5715 173 -37.6809 174 -37.9898 175 -37.8293 176 -38.1363 177 -38.2270 178 -37.2372 179 -37.6428 180 -37.3307 181 -37.1630 182 -37.8392 183 -38.0666 184 -38.1423 185 -37.7101 186 -38.2921 187 -38.3270 188 -37.6588 189 -37.6973 190 -37.5522 191 -37.7704 192 -36.8234 193 -36.9917 194 -37.2896 195 -37.5246 196 -39.8012 197 -36.7647 E-fermi : -0.3375 XC(G=0): -7.3942 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9501 2.00000 2 -22.6428 2.00000 3 -22.6366 2.00000 4 -22.5831 2.00000 5 -22.5778 2.00000 6 -22.5354 2.00000 7 -22.5076 2.00000 8 -22.4886 2.00000 9 -22.4223 2.00000 10 -22.3972 2.00000 11 -22.3564 2.00000 12 -22.3524 2.00000 13 -22.3119 2.00000 14 -22.2458 2.00000 15 -22.1776 2.00000 16 -22.0585 2.00000 17 -22.0450 2.00000 18 -21.9312 2.00000 19 -21.8818 2.00000 20 -21.8505 2.00000 21 -21.8400 2.00000 22 -21.8160 2.00000 23 -21.7560 2.00000 24 -21.6922 2.00000 25 -21.4573 2.00000 26 -20.2400 2.00000 27 -19.9102 2.00000 28 -19.8487 2.00000 29 -19.8315 2.00000 30 -19.7353 2.00000 31 -19.6977 2.00000 32 -19.6905 2.00000 33 -19.6579 2.00000 34 -19.6158 2.00000 35 -19.3329 2.00000 36 -18.1242 2.00000 37 -18.0590 2.00000 38 -17.9330 2.00000 39 -17.8939 2.00000 40 -17.7068 2.00000 41 -17.2413 2.00000 42 -17.0886 2.00000 43 -17.0725 2.00000 44 -16.9292 2.00000 45 -16.8594 2.00000 46 -16.8029 2.00000 47 -16.7234 2.00000 48 -16.6459 2.00000 49 -16.5494 2.00000 50 -16.3486 2.00000 51 -15.9771 2.00000 52 -15.9104 2.00000 53 -15.8176 2.00000 54 -15.7090 2.00000 55 -15.5774 2.00000 56 -15.3216 2.00000 57 -15.2373 2.00000 58 -15.2096 2.00000 59 -15.0316 2.00000 60 -14.9640 2.00000 61 -14.9480 2.00000 62 -14.7368 2.00000 63 -14.7050 2.00000 64 -14.6776 2.00000 65 -14.3794 2.00000 66 -14.2877 2.00000 67 -14.2453 2.00000 68 -14.1807 2.00000 69 -14.1511 2.00000 70 -14.1305 2.00000 71 -14.0412 2.00000 72 -13.9841 2.00000 73 -13.9410 2.00000 74 -13.9289 2.00000 75 -13.8811 2.00000 76 -13.8220 2.00000 77 -13.6661 2.00000 78 -13.5871 2.00000 79 -13.4468 2.00000 80 -13.3339 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-6.8094 2.00000 180 -6.7750 2.00000 181 -6.7659 2.00000 182 -6.7482 2.00000 183 -6.6991 2.00000 184 -6.6917 2.00000 185 -6.6419 2.00000 186 -6.6368 2.00000 187 -6.6130 2.00000 188 -6.5890 2.00000 189 -6.5377 2.00000 190 -6.5266 2.00000 191 -6.4723 2.00000 192 -6.4314 2.00000 193 -6.4118 2.00000 194 -6.3887 2.00000 195 -6.3512 2.00000 196 -6.3325 2.00000 197 -6.3283 2.00000 198 -6.3111 2.00000 199 -6.2910 2.00000 200 -6.2463 2.00000 201 -6.2268 2.00000 202 -6.1812 2.00000 203 -6.1463 2.00000 204 -6.1335 2.00000 205 -6.1006 2.00000 206 -6.0772 2.00000 207 -6.0626 2.00000 208 -6.0527 2.00000 209 -6.0056 2.00000 210 -5.9788 2.00000 211 -5.9619 2.00000 212 -5.9474 2.00000 213 -5.9047 2.00000 214 -5.8950 2.00000 215 -5.8706 2.00000 216 -5.8590 2.00000 217 -5.8432 2.00000 218 -5.8190 2.00000 219 -5.8070 2.00000 220 -5.7782 2.00000 221 -5.7518 2.00000 222 -5.7235 2.00000 223 -5.7059 2.00000 224 -5.6624 2.00000 225 -5.6431 2.00000 226 -5.6316 2.00000 227 -5.5919 2.00000 228 -5.5698 2.00000 229 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----------------------------------------------------------------------------------- total drift: -0.002815 -0.019669 0.003263 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4423425799 eV energy without entropy= -1428.4894004121 energy(sigma->0) = -1428.45802852 d Force = 0.3037447E-03[ 0.210E-03, 0.398E-03] d Energy = 0.3262055E-03-0.225E-04 d Force = 0.1324280E+01[ 0.132E+01, 0.132E+01] d Ewald = 0.1324280E+01-0.489E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000326 1 .order -0.000304 -0.000398 -0.000210 (g-gl).g = 0.245E-02 g.g = 0.213E-02 gl.gl = 0.205E-02 g(Force) = 0.213E-02 g(Stress)= 0.000E+00 ortho =-0.311E-04 gamma = 1.19413 trial = 0.18985 opt step = 0.40221 (harmonic = 0.40221) maximal distance =0.00209216 next E = -1428.442438 (d E = -0.00042) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6862443E-05 (-0.1286098E-01) number of electron 692.0000081 magnetization augmentation part 29.5132856 magnetization free energy = -0.142844233498E+04 energy without entropy= -0.142848936612E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2120734E-03 (-0.2718553E-03) number of electron 692.0000081 magnetization augmentation part 29.5134574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9775 0.9775 free energy = -0.142844254706E+04 energy without entropy= -0.142848959510E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1512520E-04 (-0.6798261E-05) number of electron 692.0000081 magnetization augmentation part 29.5133800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4984 0.9608 2.0360 free energy = -0.142844253193E+04 energy without entropy= -0.142848958621E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 4) --------------------------------------- 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0.035 0.027 0.131 -0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006 -0.003 0.002 -0.040 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 904.81754 904.81754 904.81754 Ewald -3847.00319 -15.18714 -3015.95599 -197.80480 2222.13421 1112.78305 Hartree 5959.06056 9576.73292 6487.79560 -327.22959 1130.34190 207.67091 E(xc) -2772.75775 -2774.76193 -2772.44162 1.03553 5.73250 4.85697 Local -10750.03284-18294.61131-12168.30316 552.99537 -3282.52441 -1240.81249 n-local -1260.15724 -1258.86800 -1258.21122 -8.19979 -0.04067 -5.07245 augment 137.01201 139.36447 140.75555 -0.39670 2.32442 0.19487 Kinetic 11610.13716 11708.38930 11664.09463 -19.04498 -79.29225 -75.27620 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.9237500 -14.1241335 -17.4486726 1.3550428 -1.3243068 4.3446583 in kB -12.4658076 -9.3041141 -11.4941169 0.8926192 -0.8723722 2.8619948 external PRESSURE = -11.0880129 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.000830 10.20823 10.63167 11.61285 0.006484 -0.001233 0.001978 9.22146 9.65171 11.57755 0.001906 0.000808 0.002701 12.60827 11.97378 0.37885 -0.001684 0.004684 0.009928 0.47732 12.09729 0.75611 -0.002977 0.005151 0.000095 0.79536 12.49192 2.06186 0.007151 -0.009428 -0.009087 13.23570 12.79366 2.95250 -0.010968 -0.001212 -0.011878 11.90194 12.77647 2.52176 -0.008225 -0.007530 -0.013361 11.58345 12.35283 1.24829 -0.000798 0.004705 -0.002484 12.57446 12.31330 5.24256 0.009114 -0.000720 0.004777 12.62189 13.03215 6.52040 -0.001786 0.000750 0.005886 0.20732 0.47901 6.45753 0.009847 0.011829 0.008040 0.69779 0.52655 5.03595 0.005548 -0.000628 0.003682 0.62466 1.17046 7.59167 0.003749 -0.003224 0.001627 13.32164 0.96992 8.73810 -0.000495 0.004499 -0.006139 12.15552 0.20964 8.71024 0.001514 0.001680 -0.006652 11.79298 12.89543 7.62204 0.004241 0.005872 0.004717 11.45654 0.31892 10.00223 0.000577 0.000058 -0.009250 0.04910 1.49695 10.15239 0.018107 -0.017139 -0.000942 11.92546 1.47360 12.16520 -0.012692 0.005423 0.008729 10.57625 1.48234 12.56548 -0.005841 0.008478 0.010917 10.21411 1.92418 0.43350 -0.002701 -0.001232 -0.001822 11.18663 2.39047 1.31995 -0.001387 -0.001165 -0.006649 12.53168 2.35651 0.94504 -0.014676 -0.006571 -0.016536 12.90156 1.88975 13.08983 -0.007018 0.010747 0.021234 9.78622 3.38748 3.06859 -0.014236 0.007583 -0.012530 8.84559 4.02726 2.25385 -0.011558 0.008932 0.018242 7.77065 4.70847 2.83175 0.008324 -0.006287 -0.013681 7.62544 4.75497 4.21629 0.002594 -0.008266 -0.023045 8.56353 4.10211 5.02779 0.002383 -0.004262 0.016034 9.63238 3.41772 4.46300 0.018147 -0.009514 -0.009641 5.38240 5.38374 5.36579 -0.005129 -0.015182 -0.003457 5.10766 6.52432 6.31282 -0.003931 0.009619 0.009329 6.21815 7.37710 6.30490 0.010267 -0.005000 -0.007761 7.16298 6.88753 5.27857 -0.005792 0.014639 0.016461 6.36939 8.45310 7.17592 0.008632 -0.000640 -0.005762 5.30276 8.65811 8.03846 0.006671 -0.009567 -0.013558 4.14778 7.87473 7.99761 -0.007452 -0.002193 -0.000623 4.01705 6.77570 7.14603 0.007456 -0.001124 -0.000316 3.14850 8.49663 8.91127 0.004890 0.002183 -0.000527 5.10793 9.75544 9.01415 -0.011215 -0.001018 0.003503 3.04845 10.78665 9.98170 -0.002721 -0.006144 -0.001834 1.68738 10.94608 9.70031 -0.007410 0.009208 0.001632 1.02237 12.11845 10.04778 -0.000051 0.000714 -0.001813 1.72857 13.19468 10.59238 0.000880 -0.006350 -0.002019 3.05507 12.99306 10.98768 -0.000198 -0.000444 -0.000730 3.70762 11.79242 10.70927 0.003385 0.000817 -0.000192 1.49815 3.64593 9.99325 0.007913 0.008914 0.017989 0.09836 3.07014 10.15737 0.006601 0.002488 -0.019498 12.56938 3.59277 9.17273 -0.010779 0.005981 -0.005323 12.96235 4.29669 8.08602 0.020218 0.003007 -0.006260 0.89984 4.51474 7.79710 0.005646 0.005190 0.001301 1.86040 4.17615 8.68726 -0.007887 -0.016286 0.012952 11.06996 5.85376 7.88280 -0.008428 -0.002322 -0.000670 10.86095 6.98396 6.97431 0.010123 -0.018493 -0.004073 11.50450 6.70489 5.75964 0.001128 0.005646 0.000475 12.29185 5.45960 5.93859 -0.003019 -0.001697 0.013159 11.38201 7.53771 4.65041 0.005274 -0.011686 0.009638 10.62721 8.68423 4.87420 -0.015226 0.014593 0.004607 10.10524 9.00907 6.12883 0.002614 -0.010049 -0.004479 10.18026 8.16570 7.22435 0.002740 0.006858 -0.002458 9.33266 10.25983 6.01512 -0.001621 0.028243 -0.017974 10.09967 9.67833 3.90359 0.001473 0.005192 -0.003815 8.61813 11.70494 4.14024 -0.009968 0.003322 0.000792 7.81652 11.59227 3.00041 -0.004030 -0.000292 -0.009822 7.02420 12.66471 2.58937 0.007953 -0.006615 0.012004 7.03713 0.38309 3.33322 0.008760 -0.012208 0.003139 7.88030 0.50709 4.44288 -0.002133 0.005636 0.009199 8.67122 12.91563 4.84268 0.007549 -0.003003 0.004511 5.58816 1.74069 1.94039 -0.002459 0.000342 -0.018411 4.40223 2.47155 2.05084 0.004574 -0.002019 0.014605 3.75208 2.87455 0.88768 -0.027861 0.016908 -0.006031 4.26498 2.54444 13.03318 -0.005811 0.001580 -0.022883 5.44789 1.81111 12.94674 0.002554 -0.007305 0.008104 6.12931 1.41636 0.69388 0.003543 -0.002393 0.018583 12.04801 6.86322 10.90601 -0.006850 0.009600 -0.006700 3.40963 8.47834 1.82544 -0.000058 0.000985 -0.005827 6.19688 2.15630 8.79902 0.004582 -0.003195 -0.000902 8.40193 7.46119 12.31098 0.003687 -0.001565 0.002623 13.41382 13.00591 4.35040 -0.001179 -0.004521 -0.004009 12.28258 1.05888 10.84863 -0.008916 -0.006217 0.009411 6.69483 5.63540 4.85975 -0.003983 0.014190 -0.006952 3.75180 9.66099 9.45221 -0.006785 0.000672 0.000835 12.03873 5.02292 7.28388 0.009775 -0.014223 -0.003155 9.31202 10.58453 4.65517 -0.013681 0.005693 -0.003924 3.77908 11.10701 6.69574 0.001791 -0.011489 -0.017196 12.15923 4.85339 12.07432 0.006913 0.000066 0.009375 12.52736 8.95544 10.00879 0.002618 0.001565 -0.000222 3.10353 6.23557 2.44868 -0.005309 -0.001642 0.000814 3.33809 10.47171 0.58340 0.000567 -0.007493 -0.000174 12.27720 11.47800 12.52704 -0.002205 -0.006892 0.003290 7.75939 1.05443 10.16484 0.001584 -0.001907 0.006762 4.81550 3.83155 7.92788 -0.004475 0.004879 -0.004175 9.75398 5.76819 13.24689 0.008737 0.002415 0.000726 6.48631 8.43385 11.34440 0.006232 0.004927 -0.003275 10.93687 2.76952 2.63179 -0.007438 -0.002610 -0.006647 11.96566 11.27972 5.00122 -0.001375 -0.004849 -0.003501 1.53049 1.26000 4.53491 0.000251 0.001553 0.004740 10.34373 13.33174 10.24775 0.002447 0.003226 0.006398 2.26443 3.72843 10.96007 -0.006845 -0.000139 -0.034776 1.23368 1.01508 10.79217 -0.009484 0.003826 -0.000783 4.68221 4.43564 5.07743 0.007640 0.004792 -0.000496 8.16185 7.44437 4.84366 -0.002050 -0.004994 -0.002894 2.00931 8.09748 9.12314 -0.002398 -0.005430 -0.001205 5.91954 10.59742 9.35057 0.006094 0.006970 0.000527 6.21620 1.45949 3.14073 0.004337 0.001901 -0.008878 10.51845 5.64159 8.96146 -0.008572 -0.002824 0.002127 13.04107 4.90044 5.15729 -0.000265 -0.000880 -0.006590 8.77866 10.87401 6.92412 0.004834 -0.015030 -0.007227 10.24428 9.70961 2.69624 -0.003685 -0.004085 0.022725 1.34920 9.88796 11.84357 -0.004011 0.008092 -0.007990 1.03949 5.25320 0.48628 -0.001610 -0.001283 0.008520 5.24391 10.34517 2.39888 -0.002205 -0.001934 0.010042 5.39514 11.61693 4.52831 0.002646 0.001656 -0.001080 2.20005 9.23173 6.16585 0.005953 0.006458 -0.007105 2.06289 7.94880 4.04042 -0.006649 -0.003415 -0.001234 6.49533 11.56379 6.68263 -0.000200 0.006804 0.002604 7.52391 0.08345 7.68796 -0.001585 0.000883 0.002075 3.61881 1.73840 8.46832 0.003310 -0.003213 -0.000943 2.58473 13.16296 7.47085 0.005483 -0.001923 -0.001662 5.38446 6.20550 9.63169 0.000631 -0.003564 -0.005049 8.93169 3.31250 11.83554 0.008705 -0.003085 0.011289 10.29553 7.72737 0.78102 -0.002492 0.011822 -0.004543 12.04854 9.45581 0.82321 -0.007855 0.002420 -0.003874 10.16615 11.47008 10.92062 0.006371 0.002023 -0.000504 8.41692 9.73475 10.84764 0.005839 -0.001578 -0.005612 1.27504 11.83565 0.06103 -0.003156 -0.000687 0.004219 1.83701 12.51983 2.38294 0.003446 -0.001197 -0.000650 11.10457 13.07031 3.20415 0.005880 0.000660 -0.003776 10.54422 12.28935 0.92898 0.006125 -0.000926 0.002201 1.49188 1.82856 7.56341 -0.006590 -0.006016 -0.003559 10.92986 12.22798 7.65262 -0.000180 0.003879 -0.000302 9.80786 1.11057 11.88975 0.007708 0.001160 0.002290 9.16714 1.88111 0.73284 0.004809 0.000456 -0.007126 13.29231 2.67066 1.66167 -0.003818 0.004650 -0.001445 0.48810 1.85211 12.83387 0.014745 -0.004889 -0.004020 8.98878 4.06257 1.17718 -0.005308 -0.001346 0.010585 7.05990 5.24013 2.19741 -0.004121 0.000177 -0.000450 8.46221 4.15625 6.11440 0.001339 -0.003948 -0.006216 10.37604 2.91876 5.08637 0.001495 -0.001355 -0.003962 7.24543 9.10149 7.18573 -0.006276 -0.001372 -0.001801 3.11985 6.16113 7.13070 -0.002512 -0.005248 -0.008288 1.11153 10.14678 9.24078 -0.001289 0.000868 -0.001206 13.42501 12.14714 9.88227 -0.003630 -0.001316 -0.002553 3.58469 0.32297 11.50469 -0.001878 -0.002260 0.000251 4.74488 11.66713 11.00732 -0.000435 0.000377 0.003680 13.24248 3.36867 11.16860 0.004576 0.007894 0.005328 11.51376 3.42830 9.38243 -0.007801 -0.001110 0.009092 1.16865 4.98278 6.84961 -0.003033 -0.004495 0.000576 2.91310 4.38623 8.50194 -0.000246 -0.001730 -0.010524 11.81743 7.29265 3.68136 -0.006698 0.005215 -0.011414 9.73109 8.40721 8.18778 -0.001977 -0.005410 0.007918 7.78745 10.65075 2.45202 0.000660 0.011012 -0.001256 6.36403 12.54826 1.73108 0.003462 0.007409 0.004531 7.87001 1.44480 4.99469 0.003159 -0.004012 0.000178 9.30358 13.00834 5.72395 -0.004540 -0.001058 -0.013436 4.02320 2.72758 3.04163 0.005770 -0.000747 -0.011628 2.83401 3.45904 0.96796 0.005766 0.001212 0.004223 5.85741 1.52530 11.97738 -0.007998 0.001871 0.012398 7.06506 0.86515 0.61288 0.002864 -0.004075 -0.002425 11.26302 6.60923 10.29643 0.024876 0.001289 0.020292 3.73902 2.86323 12.13483 -0.000628 -0.004519 0.022677 ----------------------------------------------------------------------------------- total drift: 0.002303 -0.018439 0.003680 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4425323420 eV energy without entropy= -1428.4895553957 energy(sigma->0) = -1428.45820669 d Force = 0.1377744E-03[ 0.407E-04, 0.235E-03] d Energy = 0.1897621E-03-0.520E-04 d Force = 0.1482209E+01[ 0.148E+01, 0.148E+01] d Ewald = 0.1482209E+01 0.248E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2777558E-03 (-0.3924417E-02) number of electron 692.0000082 magnetization augmentation part 29.5134897 magnetization free energy = -0.142844280969E+04 energy without entropy= -0.142848986367E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.6766098E-04 (-0.8851259E-04) number of electron 692.0000082 magnetization augmentation part 29.5132874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9410 0.9410 free energy = -0.142844287735E+04 energy without entropy= -0.142848987205E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 3) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.6370959E-05 (-0.2566642E-05) number of electron 692.0000082 magnetization augmentation part 29.5132874 magnetization free energy = -0.142844287098E+04 energy without entropy= -0.142848988929E+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 -57.1042 2 -55.1922 3 -55.2083 4 -57.1221 5 -55.0476 6 -55.2581 7 -55.2735 8 -55.1590 9 -57.1962 10 -57.2206 11 -55.3167 12 -54.4002 13 -54.2812 14 -55.8336 15 -54.3374 16 -54.4517 17 -55.6415 18 -54.2220 19 -54.3179 20 -55.3638 21 -54.3739 22 -54.2086 23 -57.3816 24 -55.4917 25 -55.4867 26 -57.4247 27 -55.3891 28 -55.4970 29 -55.4652 30 -55.3127 31 -57.3620 32 -57.4065 33 -55.2774 34 -54.0783 35 -54.0313 36 -55.3945 37 -53.8483 38 -54.1082 39 -55.5349 40 -54.1043 41 -54.2684 42 -55.2146 43 -54.2284 44 -54.0851 45 -57.2666 46 -55.2950 47 -55.3743 48 -57.2577 49 -55.2413 50 -55.4470 51 -55.2181 52 -55.1657 53 -56.9071 54 -57.4586 55 -55.3349 56 -54.1624 57 -54.2515 58 -55.6590 59 -54.1411 60 -54.2341 61 -55.9372 62 -54.3385 63 -54.5173 64 -55.3610 65 -54.6255 66 -54.4723 67 -57.1774 68 -55.3525 69 -55.3515 70 -57.2379 71 -55.1943 72 -55.2960 73 -55.3415 74 -55.2735 75 -57.2837 76 -57.1323 77 -55.2696 78 -54.1357 79 -54.1862 80 -55.7134 81 -54.0961 82 -54.1494 83 -56.4201 84 -54.9914 85 -54.9811 86 -56.0051 87 -55.1469 88 -54.5904 89 -57.8307 90 -55.5599 91 -55.5659 92 -57.6802 93 -55.3737 94 -55.4027 95 -55.3826 96 -55.3621 97 -57.3060 98 -57.2505 99 -55.3941 100 -54.4958 101 -54.3820 102 -55.8123 103 -54.2624 104 -54.4755 105 -55.4060 106 -53.7340 107 -53.7995 108 -53.5995 109 -53.9293 110 -53.9957 111 -70.2254 112 -70.5705 113 -70.8658 114 -70.8251 115 -70.6460 116 -70.5318 117 -70.5501 118 -70.6544 119 -71.1500 120 -70.7510 121 -77.2329 122 -75.7966 123 -75.7693 124 -75.8995 125 -75.9601 126 -76.8242 127 -76.0549 128 -76.1469 129 -76.1067 130 -76.1131 131 -77.2584 132 -76.0448 133 -75.8939 134 -75.4909 135 -75.7273 136 -77.1620 137 -75.8094 138 -75.9749 139 -75.9733 140 -75.8427 141 -77.0758 142 -76.6566 143 -76.4058 144 -76.0229 145 -75.9419 146 -37.9151 147 -38.0668 148 -37.5861 149 -37.5934 150 -37.7185 151 -37.7322 152 -37.4435 153 -37.4642 154 -37.7149 155 -37.6134 156 -38.3662 157 -38.1731 158 -37.2382 159 -37.3716 160 -36.9282 161 -37.2460 162 -37.2943 163 -37.3819 164 -37.5337 165 -37.3954 166 -38.2477 167 -38.0866 168 -37.1949 169 -37.6732 170 -37.3674 171 -37.3973 172 -37.5702 173 -37.6801 174 -37.9911 175 -37.8304 176 -38.1368 177 -38.2262 178 -37.2359 179 -37.6428 180 -37.3313 181 -37.1626 182 -37.8341 183 -38.0670 184 -38.1431 185 -37.7110 186 -38.2930 187 -38.3278 188 -37.6591 189 -37.6933 190 -37.5512 191 -37.7713 192 -36.8240 193 -36.9943 194 -37.2888 195 -37.5244 196 -39.8054 197 -36.7657 E-fermi : -0.3372 XC(G=0): -7.3943 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9504 2.00000 2 -22.6450 2.00000 3 -22.6327 2.00000 4 -22.5833 2.00000 5 -22.5733 2.00000 6 -22.5353 2.00000 7 -22.5068 2.00000 8 -22.4884 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6.69464 5.63555 4.85956 -0.005045 0.010260 -0.008143 3.75155 9.66092 9.45231 -0.005414 -0.000270 0.000548 12.03867 5.02277 7.28369 0.009541 -0.014041 -0.001235 9.31194 10.58453 4.65522 -0.013494 0.007680 -0.004502 3.77909 11.10705 6.69562 0.005411 -0.002893 -0.012763 12.15918 4.85314 12.07465 0.005340 0.005593 0.007270 12.52749 8.95504 10.00883 0.001165 -0.000513 -0.003234 3.10335 6.23552 2.44897 -0.006505 -0.001734 0.002708 3.33816 10.47143 0.58323 0.001280 -0.006472 -0.002585 12.27747 11.47804 12.52692 -0.000086 -0.004745 0.006219 7.75935 1.05446 10.16540 -0.004045 0.006354 0.005752 4.81579 3.83160 7.92782 -0.001581 0.003976 -0.003567 9.75395 5.76854 13.24715 0.006914 0.001966 0.000932 6.48652 8.43410 11.34434 0.008832 0.000115 -0.003354 10.93671 2.76939 2.63180 -0.007286 -0.003280 -0.012132 11.96566 11.27965 5.00116 0.001303 -0.000851 -0.003066 1.53076 1.25988 4.53494 0.001275 -0.000799 0.004381 10.34374 13.33191 10.24766 -0.000691 0.002841 0.004030 2.26448 3.72853 10.95935 0.014887 0.001731 -0.006609 1.23364 1.01520 10.79211 -0.004965 -0.000977 0.000019 4.68207 4.43567 5.07722 0.000810 -0.001992 -0.003810 8.16161 7.44437 4.84359 -0.001517 -0.000528 -0.002311 2.00912 8.09732 9.12318 0.002628 -0.003693 -0.001714 5.91942 10.59743 9.35053 -0.000841 0.003009 -0.000155 6.21645 1.45968 3.14071 0.006024 0.001662 -0.008675 10.51838 5.64142 8.96139 -0.007870 -0.002784 -0.000554 13.04075 4.90044 5.15695 -0.003527 -0.000345 -0.004563 8.77863 10.87385 6.92416 0.000189 -0.008347 -0.000782 10.24424 9.70984 2.69636 -0.001197 -0.003451 0.009199 1.34921 9.88767 11.84342 -0.002764 0.006265 -0.005967 1.03935 5.25313 0.48678 -0.001658 0.000169 0.007479 5.24406 10.34507 2.39903 -0.000345 -0.000882 0.008293 5.39535 11.61696 4.52825 0.002235 0.001966 0.000441 2.19995 9.23212 6.16575 0.002672 0.006180 -0.002588 2.06256 7.94891 4.04045 -0.003075 0.000730 -0.000339 6.49539 11.56389 6.68271 0.000122 0.007201 0.002950 7.52401 0.08335 7.68821 0.000608 0.001853 0.002796 3.61892 1.73837 8.46853 0.002658 -0.000161 0.000830 2.58483 13.16304 7.47084 0.003974 -0.001270 -0.000960 5.38465 6.20557 9.63154 0.000619 -0.001807 -0.004721 8.93163 3.31265 11.83613 0.003368 0.000049 0.007817 10.29547 7.72786 0.78113 -0.002216 0.006372 0.000405 12.04851 9.45619 0.82330 -0.004677 0.002162 -0.001116 10.16674 11.47012 10.92016 0.006399 0.000669 -0.000134 8.41742 9.73476 10.84709 0.006087 -0.002129 -0.004981 1.27532 11.83553 0.06106 -0.003545 -0.001043 0.003058 1.83729 12.51964 2.38288 0.002609 -0.001429 -0.001031 11.10477 13.07036 3.20401 0.006456 -0.000160 -0.005428 10.54443 12.28943 0.92886 0.004343 -0.000917 0.000533 1.49196 1.82843 7.56329 -0.003959 -0.004181 -0.003233 10.92986 12.22828 7.65246 -0.000637 0.003516 -0.000046 9.80792 1.11048 11.88969 0.007988 0.001961 0.003383 9.16704 1.88095 0.73266 0.002348 0.000480 -0.005907 13.29225 2.67061 1.66168 -0.008231 0.003101 -0.004814 0.48827 1.85207 12.83386 0.005952 -0.003961 -0.000798 8.98865 4.06259 1.17713 -0.005479 -0.001436 0.013184 7.05980 5.24032 2.19721 -0.001817 -0.001533 0.000572 8.46224 4.15620 6.11426 -0.000594 -0.002836 0.000839 10.37609 2.91866 5.08626 0.003981 -0.002952 -0.002377 7.24517 9.10152 7.18559 -0.003277 0.000993 -0.001497 3.11953 6.16109 7.13052 0.001178 -0.003014 -0.008291 1.11131 10.14687 9.24078 -0.000375 0.002826 -0.000074 13.42488 12.14730 9.88210 -0.001712 -0.001045 -0.002068 3.58458 0.32283 11.50486 -0.001468 -0.001425 0.000948 4.74467 11.66697 11.00768 0.000125 0.000085 0.003987 13.24266 3.36886 11.16867 0.007494 0.004402 -0.004116 11.51381 3.42839 9.38254 -0.008515 -0.000988 0.008918 1.16861 4.98230 6.84928 -0.002296 -0.002948 -0.002056 2.91320 4.38589 8.50136 -0.003618 -0.003006 -0.010001 11.81706 7.29275 3.68119 -0.006490 0.004349 -0.009506 9.73092 8.40702 8.18774 -0.001598 -0.005114 0.006258 7.78744 10.65083 2.45213 0.000518 0.007674 -0.003190 6.36397 12.54843 1.73116 0.006937 0.007761 0.008942 7.87014 1.44498 4.99492 0.003213 -0.003656 0.000497 9.30364 13.00836 5.72399 -0.000841 -0.001571 -0.008767 4.02356 2.72788 3.04159 0.004466 0.000202 -0.004542 2.83402 3.45923 0.96826 -0.001397 0.005840 0.004217 5.85710 1.52509 11.97759 -0.006959 0.000748 0.010087 7.06510 0.86501 0.61280 0.001340 -0.003289 -0.001396 11.26336 6.60885 10.29669 0.012647 -0.001554 0.010872 3.73870 2.86297 12.13529 -0.004620 -0.002024 0.011858 ----------------------------------------------------------------------------------- total drift: -0.003177 -0.023535 0.000583 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4428709763 eV energy without entropy= -1428.4898892902 energy(sigma->0) = -1428.45854375 d Force = 0.3294351E-03[ 0.239E-03, 0.420E-03] d Energy = 0.3386343E-03-0.920E-05 d Force = 0.5057629E+00[ 0.506E+00, 0.506E+00] d Ewald = 0.5057623E+00 0.589E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000339 1 .order -0.000329 -0.000420 -0.000239 (g-gl).g = 0.918E-03 g.g = 0.172E-02 gl.gl = 0.213E-02 g(Force) = 0.172E-02 g(Stress)= 0.000E+00 ortho = 0.192E-03 gamma = 0.43050 trial = 0.23232 opt step = 0.53949 (harmonic = 0.53949) maximal distance =0.00137392 next E = -1428.443020 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1340288E-04 (-0.6748458E-02) number of electron 692.0000082 magnetization augmentation part 29.5135289 magnetization free energy = -0.142844289075E+04 energy without entropy= -0.142848986163E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1077551E-03 (-0.1456200E-03) number of electron 692.0000082 magnetization augmentation part 29.5132177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0036 1.0036 free energy = -0.142844299851E+04 energy without entropy= -0.142848993150E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 3) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.1024253E-04 (-0.4735181E-05) number of electron 692.0000082 magnetization augmentation part 29.5132778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 0.9664 1.9751 free energy = -0.142844298826E+04 energy without entropy= -0.142848993401E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3743189E-06 (-0.2292108E-05) number of electron 692.0000082 magnetization augmentation part 29.5132778 magnetization free energy = -0.142844298789E+04 energy without entropy= -0.142848986976E+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 -57.1052 2 -55.1922 3 -55.2089 4 -57.1233 5 -55.0488 6 -55.2582 7 -55.2735 8 -55.1589 9 -57.1953 10 -57.2202 11 -55.3172 12 -54.4005 13 -54.2807 14 -55.8334 15 -54.3371 16 -54.4519 17 -55.6422 18 -54.2226 19 -54.3181 20 -55.3646 21 -54.3745 22 -54.2096 23 -57.3817 24 -55.4915 25 -55.4870 26 -57.4253 27 -55.3893 28 -55.4969 29 -55.4658 30 -55.3130 31 -57.3616 32 -57.4064 33 -55.2780 34 -54.0783 35 -54.0311 36 -55.3948 37 -53.8483 38 -54.1085 39 -55.5351 40 -54.1041 41 -54.2686 42 -55.2154 43 -54.2289 44 -54.0854 45 -57.2669 46 -55.2953 47 -55.3741 48 -57.2579 49 -55.2406 50 -55.4470 51 -55.2180 52 -55.1654 53 -56.9069 54 -57.4590 55 -55.3353 56 -54.1618 57 -54.2511 58 -55.6588 59 -54.1411 60 -54.2346 61 -55.9368 62 -54.3379 63 -54.5167 64 -55.3610 65 -54.6254 66 -54.4722 67 -57.1766 68 -55.3523 69 -55.3514 70 -57.2368 71 -55.1943 72 -55.2964 73 -55.3417 74 -55.2730 75 -57.2843 76 -57.1336 77 -55.2714 78 -54.1372 79 -54.1876 80 -55.7150 81 -54.0977 82 -54.1510 83 -56.4193 84 -54.9912 85 -54.9806 86 -56.0045 87 -55.1452 88 -54.5885 89 -57.8303 90 -55.5592 91 -55.5647 92 -57.6790 93 -55.3731 94 -55.4019 95 -55.3812 96 -55.3618 97 -57.3050 98 -57.2501 99 -55.3931 100 -54.4953 101 -54.3817 102 -55.8112 103 -54.2616 104 -54.4748 105 -55.4046 106 -53.7334 107 -53.7996 108 -53.5992 109 -53.9295 110 -53.9954 111 -70.2279 112 -70.5698 113 -70.8666 114 -70.8248 115 -70.6465 116 -70.5315 117 -70.5480 118 -70.6562 119 -71.1492 120 -70.7493 121 -77.2329 122 -75.7959 123 -75.7705 124 -75.8984 125 -75.9604 126 -76.8228 127 -76.0536 128 -76.1476 129 -76.1062 130 -76.1121 131 -77.2581 132 -76.0445 133 -75.8937 134 -75.4910 135 -75.7308 136 -77.1638 137 -75.8098 138 -75.9747 139 -75.9726 140 -75.8431 141 -77.0721 142 -76.6562 143 -76.4040 144 -76.0234 145 -75.9433 146 -37.9152 147 -38.0653 148 -37.5871 149 -37.5935 150 -37.7205 151 -37.7304 152 -37.4439 153 -37.4652 154 -37.7166 155 -37.6150 156 -38.3667 157 -38.1708 158 -37.2409 159 -37.3727 160 -36.9275 161 -37.2459 162 -37.2945 163 -37.3816 164 -37.5336 165 -37.3971 166 -38.2483 167 -38.0873 168 -37.1936 169 -37.6742 170 -37.3659 171 -37.3949 172 -37.5688 173 -37.6791 174 -37.9933 175 -37.8313 176 -38.1385 177 -38.2243 178 -37.2358 179 -37.6434 180 -37.3330 181 -37.1637 182 -37.8304 183 -38.0672 184 -38.1430 185 -37.7087 186 -38.2920 187 -38.3271 188 -37.6608 189 -37.6914 190 -37.5506 191 -37.7727 192 -36.8255 193 -36.9978 194 -37.2896 195 -37.5246 196 -39.8127 197 -36.7699 E-fermi : -0.3366 XC(G=0): -7.3943 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9493 2.00000 2 -22.6474 2.00000 3 -22.6304 2.00000 4 -22.5825 2.00000 5 -22.5711 2.00000 6 -22.5344 2.00000 7 -22.5025 2.00000 8 -22.4891 2.00000 9 -22.4224 2.00000 10 -22.3967 2.00000 11 -22.3555 2.00000 12 -22.3512 2.00000 13 -22.3112 2.00000 14 -22.2434 2.00000 15 -22.1786 2.00000 16 -22.0564 2.00000 17 -22.0437 2.00000 18 -21.9349 2.00000 19 -21.8808 2.00000 20 -21.8500 2.00000 21 -21.8389 2.00000 22 -21.8163 2.00000 23 -21.7582 2.00000 24 -21.6931 2.00000 25 -21.4748 2.00000 26 -20.2397 2.00000 27 -19.9091 2.00000 28 -19.8464 2.00000 29 -19.8300 2.00000 30 -19.7341 2.00000 31 -19.6965 2.00000 32 -19.6886 2.00000 33 -19.6541 2.00000 34 -19.6144 2.00000 35 -19.3384 2.00000 36 -18.1238 2.00000 37 -18.0594 2.00000 38 -17.9328 2.00000 39 -17.8933 2.00000 40 -17.7066 2.00000 41 -17.2403 2.00000 42 -17.0875 2.00000 43 -17.0714 2.00000 44 -16.9267 2.00000 45 -16.8585 2.00000 46 -16.8022 2.00000 47 -16.7243 2.00000 48 -16.6459 2.00000 49 -16.5488 2.00000 50 -16.3474 2.00000 51 -15.9761 2.00000 52 -15.9092 2.00000 53 -15.8160 2.00000 54 -15.7082 2.00000 55 -15.5777 2.00000 56 -15.3216 2.00000 57 -15.2357 2.00000 58 -15.2096 2.00000 59 -15.0325 2.00000 60 -14.9641 2.00000 61 -14.9483 2.00000 62 -14.7348 2.00000 63 -14.7027 2.00000 64 -14.6759 2.00000 65 -14.3787 2.00000 66 -14.2863 2.00000 67 -14.2447 2.00000 68 -14.1823 2.00000 69 -14.1497 2.00000 70 -14.1299 2.00000 71 -14.0420 2.00000 72 -13.9858 2.00000 73 -13.9423 2.00000 74 -13.9301 2.00000 75 -13.8809 2.00000 76 -13.8216 2.00000 77 -13.6650 2.00000 78 -13.5863 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----------------------------------------------------------------------------------- total drift: 0.002026 -0.012798 0.005127 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4429878884 eV energy without entropy= -1428.4898697557 energy(sigma->0) = -1428.45861518 d Force = 0.1113727E-03[-0.933E-04, 0.316E-03] d Energy = 0.1169121E-03-0.554E-05 d Force = 0.6681227E+00[ 0.668E+00, 0.668E+00] d Ewald = 0.6681229E+00-0.178E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 1) 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-17.86324 -3013.59152 -197.06755 2221.33564 1112.75568 Hartree 5958.57021 9575.55956 6488.44246 -326.89602 1130.04064 207.71197 E(xc) -2772.75824 -2774.76726 -2772.43467 1.03768 5.73046 4.85665 Local -10748.86541-18291.07300-12170.93280 551.96938 -3281.49844 -1240.83796 n-local -1260.14404 -1258.85626 -1258.23445 -8.20684 -0.04223 -5.07565 augment 137.01455 139.36942 140.75225 -0.39679 2.32728 0.19629 Kinetic 11610.09382 11708.54997 11663.94403 -19.08354 -79.19843 -75.28936 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.9847818 -14.2632713 -17.2371609 1.3563120 -1.3050880 4.3176198 in kB -12.5060116 -9.3957696 -11.3547859 0.8934553 -0.8597120 2.8441835 external PRESSURE = -11.0855224 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct 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-0.010043 -0.003621 -0.001746 6.21671 1.45988 3.14069 0.007825 -0.001290 -0.010928 10.51831 5.64125 8.96131 -0.006662 -0.001988 -0.003244 13.04043 4.90044 5.15660 -0.004673 0.000415 -0.002591 8.77859 10.87369 6.92419 -0.005371 -0.000622 0.007427 10.24420 9.71008 2.69648 0.001061 -0.003916 -0.005504 1.34923 9.88736 11.84326 -0.001839 0.003451 -0.003536 1.03921 5.25306 0.48730 -0.001727 0.001000 0.006536 5.24421 10.34497 2.39918 0.001352 -0.000003 0.006296 5.39556 11.61699 4.52818 0.002098 0.002628 0.001889 2.19984 9.23251 6.16564 -0.000986 0.005555 0.002521 2.06222 7.94902 4.04048 0.001054 0.005067 0.000570 6.49546 11.56399 6.68279 0.000209 0.007650 0.003178 7.52411 0.08325 7.68846 0.003308 0.002826 0.003304 3.61903 1.73834 8.46874 0.001654 0.003252 0.002463 2.58492 13.16313 7.47083 0.002584 -0.000621 -0.000442 5.38483 6.20564 9.63140 0.000343 -0.000287 -0.004490 8.93157 3.31281 11.83672 -0.002343 0.003746 0.003863 10.29541 7.72836 0.78123 -0.002127 0.000471 0.005548 12.04848 9.45658 0.82339 -0.001183 0.001847 0.002065 10.16734 11.47016 10.91970 0.006076 -0.000434 0.000511 8.41794 9.73477 10.84653 0.006295 -0.002695 -0.003844 1.27559 11.83540 0.06110 -0.003707 -0.001548 0.001476 1.83758 12.51944 2.38281 0.001796 -0.001564 -0.001244 11.10498 13.07041 3.20387 0.007498 -0.001304 -0.007419 10.54465 12.28950 0.92874 0.002529 -0.001182 -0.000987 1.49204 1.82830 7.56317 -0.000843 -0.001824 -0.002936 10.92987 12.22858 7.65229 -0.001083 0.002909 0.000193 9.80797 1.11038 11.88962 0.008186 0.002613 0.004240 9.16693 1.88078 0.73247 -0.000648 0.000526 -0.004478 13.29219 2.67057 1.66168 -0.013238 0.001343 -0.008593 0.48845 1.85203 12.83386 -0.003800 -0.003185 0.002517 8.98853 4.06261 1.17708 -0.005583 -0.001694 0.015782 7.05969 5.24051 2.19701 0.000317 -0.003273 0.001654 8.46227 4.15615 6.11411 -0.002590 -0.001730 0.008129 10.37615 2.91857 5.08614 0.006417 -0.004553 -0.000734 7.24490 9.10154 7.18545 -0.000090 0.003211 -0.001106 3.11921 6.16106 7.13033 0.004821 -0.001054 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-0.001169 -0.005044 0.000153 3.73838 2.86270 12.13576 -0.009017 0.000958 -0.000161 ----------------------------------------------------------------------------------- total drift: 0.003859 -0.012303 0.003232 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4429948517 eV energy without entropy= -1428.4898824584 energy(sigma->0) = -1428.45862405 d Force = 0.8136352E-05[-0.500E-05, 0.213E-04] d Energy = 0.6963368E-05 0.117E-05 d Force =-0.1522369E+00[-0.152E+00,-0.152E+00] d Ewald =-0.1522375E+00 0.553E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1971321E-03 (-0.3859588E-02) number of electron 692.0000082 magnetization augmentation part 29.5134841 magnetization free energy = -0.142844318673E+04 energy without entropy= -0.142849007228E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.6859913E-04 (-0.8494998E-04) number of electron 692.0000082 magnetization augmentation part 29.5132224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8844 0.8844 free energy = -0.142844325533E+04 energy without entropy= -0.142849014495E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 3) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5147798E-05 (-0.2019501E-05) number of electron 692.0000082 magnetization augmentation part 29.5132224 magnetization free energy = -0.142844325018E+04 energy without entropy= -0.142849014041E+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 -57.1062 2 -55.1917 3 -55.2080 4 -57.1230 5 -55.0481 6 -55.2580 7 -55.2735 8 -55.1591 9 -57.1957 10 -57.2197 11 -55.3167 12 -54.4003 13 -54.2811 14 -55.8337 15 -54.3372 16 -54.4522 17 -55.6421 18 -54.2227 19 -54.3185 20 -55.3648 21 -54.3748 22 -54.2098 23 -57.3820 24 -55.4916 25 -55.4867 26 -57.4248 27 -55.3893 28 -55.4970 29 -55.4653 30 -55.3128 31 -57.3610 32 -57.4067 33 -55.2773 34 -54.0781 35 -54.0309 36 -55.3943 37 -53.8482 38 -54.1084 39 -55.5348 40 -54.1042 41 -54.2687 42 -55.2147 43 -54.2285 44 -54.0850 45 -57.2664 46 -55.2954 47 -55.3745 48 -57.2579 49 -55.2413 50 -55.4474 51 -55.2186 52 -55.1658 53 -56.9064 54 -57.4593 55 -55.3348 56 -54.1618 57 -54.2512 58 -55.6586 59 -54.1409 60 -54.2346 61 -55.9364 62 -54.3378 63 -54.5169 64 -55.3608 65 -54.6254 66 -54.4722 67 -57.1762 68 -55.3525 69 -55.3517 70 -57.2369 71 -55.1943 72 -55.2962 73 -55.3419 74 -55.2735 75 -57.2847 76 -57.1331 77 -55.2716 78 -54.1375 79 -54.1881 80 -55.7154 81 -54.0980 82 -54.1512 83 -56.4189 84 -54.9915 85 -54.9810 86 -56.0050 87 -55.1466 88 -54.5898 89 -57.8306 90 -55.5592 91 -55.5648 92 -57.6788 93 -55.3730 94 -55.4017 95 -55.3813 96 -55.3615 97 -57.3049 98 -57.2504 99 -55.3940 100 -54.4955 101 -54.3816 102 -55.8116 103 -54.2624 104 -54.4754 105 -55.4052 106 -53.7334 107 -53.7997 108 -53.5992 109 -53.9291 110 -53.9957 111 -70.2302 112 -70.5685 113 -70.8662 114 -70.8240 115 -70.6448 116 -70.5300 117 -70.5476 118 -70.6558 119 -71.1493 120 -70.7522 121 -77.2313 122 -75.7987 123 -75.7688 124 -75.8993 125 -75.9593 126 -76.8229 127 -76.0552 128 -76.1464 129 -76.1050 130 -76.1136 131 -77.2565 132 -76.0442 133 -75.8947 134 -75.4900 135 -75.7271 136 -77.1652 137 -75.8089 138 -75.9738 139 -75.9739 140 -75.8430 141 -77.0721 142 -76.6570 143 -76.4036 144 -76.0216 145 -75.9423 146 -37.9130 147 -38.0662 148 -37.5862 149 -37.5947 150 -37.7202 151 -37.7309 152 -37.4446 153 -37.4660 154 -37.7172 155 -37.6156 156 -38.3666 157 -38.1705 158 -37.2398 159 -37.3727 160 -36.9272 161 -37.2456 162 -37.2953 163 -37.3818 164 -37.5344 165 -37.3976 166 -38.2502 167 -38.0878 168 -37.1950 169 -37.6747 170 -37.3666 171 -37.3952 172 -37.5701 173 -37.6806 174 -37.9917 175 -37.8301 176 -38.1385 177 -38.2256 178 -37.2368 179 -37.6446 180 -37.3333 181 -37.1641 182 -37.8307 183 -38.0662 184 -38.1438 185 -37.7087 186 -38.2906 187 -38.3254 188 -37.6609 189 -37.6922 190 -37.5508 191 -37.7732 192 -36.8249 193 -36.9970 194 -37.2892 195 -37.5250 196 -39.8150 197 -36.7702 E-fermi : -0.3365 XC(G=0): -7.3943 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9496 2.00000 2 -22.6487 2.00000 3 -22.6295 2.00000 4 -22.5828 2.00000 5 -22.5705 2.00000 6 -22.5346 2.00000 7 -22.5019 2.00000 8 -22.4880 2.00000 9 -22.4226 2.00000 10 -22.3961 2.00000 11 -22.3552 2.00000 12 -22.3502 2.00000 13 -22.3121 2.00000 14 -22.2434 2.00000 15 -22.1804 2.00000 16 -22.0579 2.00000 17 -22.0444 2.00000 18 -21.9318 2.00000 19 -21.8814 2.00000 20 -21.8502 2.00000 21 -21.8403 2.00000 22 -21.8139 2.00000 23 -21.7571 2.00000 24 -21.6942 2.00000 25 -21.4662 2.00000 26 -20.2396 2.00000 27 -19.9093 2.00000 28 -19.8460 2.00000 29 -19.8309 2.00000 30 -19.7328 2.00000 31 -19.6950 2.00000 32 -19.6878 2.00000 33 -19.6534 2.00000 34 -19.6139 2.00000 35 -19.3404 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-0.002936 -0.004184 12.27801 11.47809 12.52675 0.000927 -0.003161 0.006757 7.75917 1.05466 10.16651 -0.003666 0.004369 0.005956 4.81637 3.83171 7.92768 0.003831 -0.000272 0.001665 9.75395 5.76921 13.24765 0.002316 0.000418 -0.003683 6.48703 8.43454 11.34418 0.004758 0.001438 -0.005665 10.93633 2.76910 2.63164 -0.009772 -0.001391 -0.015183 11.96568 11.27956 5.00103 0.004543 0.004225 -0.000574 1.53129 1.25963 4.53503 0.002985 -0.000132 0.002654 10.34373 13.33226 10.24750 -0.001716 0.001540 -0.001046 2.26494 3.72876 10.95820 0.021790 0.001545 0.008448 1.23357 1.01538 10.79199 0.003083 -0.008609 0.002100 4.68176 4.43562 5.07675 -0.000009 -0.001973 -0.002737 8.16116 7.44439 4.84345 -0.000985 0.004310 0.000538 2.00883 8.09700 9.12323 0.002740 -0.002453 -0.001376 5.91909 10.59742 9.35045 -0.007880 -0.001156 -0.000399 6.21701 1.46005 3.14057 0.007762 -0.002123 -0.006826 10.51819 5.64108 8.96121 -0.006788 -0.002662 -0.002432 13.04010 4.90045 5.15626 -0.003397 -0.000768 -0.001085 8.77850 10.87354 6.92429 -0.000410 -0.002831 -0.001740 10.24418 9.71025 2.69653 0.000244 -0.004308 0.002832 1.34923 9.88713 11.84310 -0.001028 -0.001436 -0.000590 1.03907 5.25301 0.48782 -0.001595 0.000513 0.006430 5.24436 10.34487 2.39938 0.000982 -0.000267 0.006708 5.39577 11.61704 4.52814 0.002279 0.003456 0.002862 2.19974 9.23291 6.16556 -0.001173 0.006024 0.003358 2.06193 7.94917 4.04052 0.002043 0.006318 0.001134 6.49552 11.56415 6.68290 0.001885 0.005897 0.002717 7.52423 0.08318 7.68872 0.004431 0.003551 0.003399 3.61914 1.73834 8.46896 0.001630 0.005103 0.003419 2.58504 13.16320 7.47082 0.000949 0.000003 0.000439 5.38500 6.20569 9.63122 0.000413 0.000339 -0.004311 8.93149 3.31299 11.83728 -0.004616 0.005628 0.002504 10.29533 7.72882 0.78137 -0.001760 -0.000177 0.006205 12.04844 9.45695 0.82349 -0.000024 0.001395 0.002802 10.16794 11.47020 10.91930 0.006340 -0.002610 0.002040 8.41845 9.73475 10.84600 0.006837 -0.002823 -0.002815 1.27581 11.83527 0.06114 -0.003111 -0.001855 -0.000156 1.83786 12.51925 2.38274 0.000246 -0.001767 -0.001295 11.10524 13.07044 3.20367 0.004375 -0.000692 -0.005211 10.54487 12.28956 0.92862 -0.000665 -0.001242 -0.002959 1.49210 1.82817 7.56303 0.003185 0.000873 -0.002156 10.92986 12.22888 7.65215 -0.002315 0.001629 0.000259 9.80809 1.11032 11.88960 0.004914 0.001704 0.001967 9.16683 1.88064 0.73226 -0.002186 0.000838 -0.002872 13.29201 2.67054 1.66161 -0.012256 0.002200 -0.006174 0.48857 1.85197 12.83387 -0.006520 -0.002759 0.002984 8.98837 4.06261 1.17719 -0.004353 -0.001711 0.010833 7.05960 5.24065 2.19685 -0.000661 -0.002593 0.000033 8.46227 4.15608 6.11405 -0.002520 -0.001751 0.005911 10.37626 2.91844 5.08603 0.004246 -0.002958 -0.002983 7.24465 9.10159 7.18532 0.002010 0.004309 -0.001294 3.11897 6.16101 7.13009 0.004655 -0.001038 -0.007655 1.11091 10.14707 9.24080 0.000070 0.003900 0.000553 13.42463 12.14760 9.88177 -0.000397 -0.000413 -0.001404 3.58438 0.32256 11.50519 -0.000922 -0.000284 0.001574 4.74425 11.66667 11.00839 0.000943 -0.000622 0.003667 13.24309 3.36925 11.16865 0.010893 -0.000931 -0.015937 11.51382 3.42854 9.38282 -0.005707 0.000175 0.006328 1.16852 4.98137 6.84858 -0.000691 0.000099 -0.005806 2.91332 4.38519 8.50016 -0.008061 -0.005339 -0.007042 11.81630 7.29297 3.68081 -0.006738 0.003639 -0.004437 9.73058 8.40661 8.18771 0.001049 -0.006131 0.001118 7.78744 10.65102 2.45231 0.000446 0.002139 -0.006054 6.36395 12.54883 1.73143 0.009666 0.007502 0.012248 7.87044 1.44530 4.99536 0.003326 -0.004565 0.000205 9.30378 13.00838 5.72404 0.004446 -0.002332 -0.001960 4.02428 2.72847 3.04153 0.002176 0.001370 0.003792 2.83395 3.45970 0.96888 -0.007874 0.009725 0.003525 5.85643 1.52468 11.97807 -0.004865 -0.001085 0.005406 7.06516 0.86473 0.61264 -0.000702 -0.002008 0.000140 11.26399 6.60806 10.29720 -0.009118 -0.005749 -0.006219 3.73800 2.86247 12.13617 -0.010506 0.002100 -0.006162 ----------------------------------------------------------------------------------- total drift: -0.008724 -0.020424 0.005472 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4432501788 eV energy without entropy= -1428.4901404109 energy(sigma->0) = -1428.45888026 d Force = 0.2616179E-03[ 0.194E-03, 0.329E-03] d Energy = 0.2553271E-03 0.629E-05 d Force = 0.3686268E+00[ 0.369E+00, 0.369E+00] d Ewald = 0.3686273E+00-0.527E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000255 1 .order -0.000262 -0.000329 -0.000194 (g-gl).g = 0.188E-02 g.g = 0.162E-02 gl.gl = 0.172E-02 g(Force) = 0.162E-02 g(Stress)= 0.000E+00 ortho = 0.714E-04 gamma = 1.09261 trial = 0.19379 opt step = 0.47443 (harmonic = 0.47443) maximal distance =0.00145920 next E = -1428.443397 (d E = -0.00040) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1856934E-04 (-0.8026071E-02) number of electron 692.0000082 magnetization augmentation part 29.5135569 magnetization free energy = -0.142844327390E+04 energy without entropy= -0.142849014410E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1278843E-03 (-0.1683509E-03) number of electron 692.0000082 magnetization augmentation part 29.5131870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9704 0.9704 free energy = -0.142844340178E+04 energy without entropy= -0.142849028826E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 3) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.1019651E-04 (-0.4908210E-05) number of electron 692.0000082 magnetization augmentation part 29.5132595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 0.9612 1.9805 free energy = -0.142844339158E+04 energy without entropy= -0.142849027905E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 4) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.1051158E-06 (-0.2763147E-05) number of electron 692.0000082 magnetization augmentation part 29.5132595 magnetization free energy = -0.142844339148E+04 energy without entropy= -0.142849024687E+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 -57.1066 2 -55.1910 3 -55.2077 4 -57.1238 5 -55.0488 6 -55.2575 7 -55.2726 8 -55.1583 9 -57.1944 10 -57.2185 11 -55.3163 12 -54.3998 13 -54.2801 14 -55.8331 15 -54.3364 16 -54.4519 17 -55.6425 18 -54.2227 19 -54.3182 20 -55.3649 21 -54.3749 22 -54.2103 23 -57.3818 24 -55.4914 25 -55.4864 26 -57.4250 27 -55.3891 28 -55.4969 29 -55.4653 30 -55.3129 31 -57.3603 32 -57.4065 33 -55.2775 34 -54.0778 35 -54.0304 36 -55.3940 37 -53.8481 38 -54.1087 39 -55.5347 40 -54.1036 41 -54.2684 42 -55.2148 43 -54.2286 44 -54.0849 45 -57.2665 46 -55.2960 47 -55.3748 48 -57.2583 49 -55.2413 50 -55.4476 51 -55.2190 52 -55.1663 53 -56.9062 54 -57.4602 55 -55.3348 56 -54.1611 57 -54.2505 58 -55.6584 59 -54.1408 60 -54.2350 61 -55.9364 62 -54.3373 63 -54.5166 64 -55.3616 65 -54.6264 66 -54.4729 67 -57.1757 68 -55.3529 69 -55.3515 70 -57.2365 71 -55.1945 72 -55.2967 73 -55.3420 74 -55.2735 75 -57.2845 76 -57.1340 77 -55.2725 78 -54.1381 79 -54.1888 80 -55.7162 81 -54.0987 82 -54.1521 83 -56.4182 84 -54.9930 85 -54.9816 86 -56.0056 87 -55.1467 88 -54.5899 89 -57.8319 90 -55.5593 91 -55.5647 92 -57.6782 93 -55.3732 94 -55.4016 95 -55.3817 96 -55.3620 97 -57.3048 98 -57.2513 99 -55.3943 100 -54.4957 101 -54.3818 102 -55.8118 103 -54.2625 104 -54.4755 105 -55.4044 106 -53.7326 107 -53.7991 108 -53.5984 109 -53.9288 110 -53.9951 111 -70.2321 112 -70.5671 113 -70.8661 114 -70.8232 115 -70.6442 116 -70.5293 117 -70.5472 118 -70.6557 119 -71.1493 120 -70.7539 121 -77.2314 122 -75.7996 123 -75.7692 124 -75.8975 125 -75.9594 126 -76.8216 127 -76.0565 128 -76.1464 129 -76.1037 130 -76.1143 131 -77.2572 132 -76.0444 133 -75.8953 134 -75.4899 135 -75.7232 136 -77.1667 137 -75.8069 138 -75.9737 139 -75.9738 140 -75.8447 141 -77.0706 142 -76.6582 143 -76.4026 144 -76.0195 145 -75.9419 146 -37.9113 147 -38.0649 148 -37.5854 149 -37.5953 150 -37.7202 151 -37.7305 152 -37.4455 153 -37.4665 154 -37.7179 155 -37.6171 156 -38.3664 157 -38.1694 158 -37.2401 159 -37.3731 160 -36.9261 161 -37.2458 162 -37.2953 163 -37.3815 164 -37.5366 165 -37.3994 166 -38.2526 167 -38.0893 168 -37.1964 169 -37.6754 170 -37.3675 171 -37.3950 172 -37.5715 173 -37.6815 174 -37.9915 175 -37.8297 176 -38.1395 177 -38.2257 178 -37.2375 179 -37.6457 180 -37.3340 181 -37.1652 182 -37.8309 183 -38.0659 184 -38.1447 185 -37.7083 186 -38.2888 187 -38.3234 188 -37.6624 189 -37.6937 190 -37.5509 191 -37.7742 192 -36.8242 193 -36.9963 194 -37.2897 195 -37.5254 196 -39.8209 197 -36.7716 E-fermi : -0.3363 XC(G=0): -7.3943 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9500 2.00000 2 -22.6510 2.00000 3 -22.6284 2.00000 4 -22.5831 2.00000 5 -22.5707 2.00000 6 -22.5346 2.00000 7 -22.4994 2.00000 8 -22.4869 2.00000 9 -22.4225 2.00000 10 -22.3954 2.00000 11 -22.3543 2.00000 12 -22.3489 2.00000 13 -22.3129 2.00000 14 -22.2428 2.00000 15 -22.1829 2.00000 16 -22.0596 2.00000 17 -22.0449 2.00000 18 -21.9286 2.00000 19 -21.8821 2.00000 20 -21.8496 2.00000 21 -21.8418 2.00000 22 -21.8110 2.00000 23 -21.7564 2.00000 24 -21.6957 2.00000 25 -21.4571 2.00000 26 -20.2396 2.00000 27 -19.9095 2.00000 28 -19.8453 2.00000 29 -19.8321 2.00000 30 -19.7313 2.00000 31 -19.6931 2.00000 32 -19.6858 2.00000 33 -19.6522 2.00000 34 -19.6130 2.00000 35 -19.3442 2.00000 36 -18.1245 2.00000 37 -18.0588 2.00000 38 -17.9336 2.00000 39 -17.8930 2.00000 40 -17.7057 2.00000 41 -17.2419 2.00000 42 -17.0880 2.00000 43 -17.0720 2.00000 44 -16.9280 2.00000 45 -16.8589 2.00000 46 -16.8023 2.00000 47 -16.7249 2.00000 48 -16.6462 2.00000 49 -16.5489 2.00000 50 -16.3480 2.00000 51 -15.9770 2.00000 52 -15.9093 2.00000 53 -15.8162 2.00000 54 -15.7088 2.00000 55 -15.5779 2.00000 56 -15.3220 2.00000 57 -15.2349 2.00000 58 -15.2088 2.00000 59 -15.0326 2.00000 60 -14.9631 2.00000 61 -14.9474 2.00000 62 -14.7356 2.00000 63 -14.7038 2.00000 64 -14.6758 2.00000 65 -14.3783 2.00000 66 -14.2881 2.00000 67 -14.2457 2.00000 68 -14.1832 2.00000 69 -14.1501 2.00000 70 -14.1304 2.00000 71 -14.0428 2.00000 72 -13.9863 2.00000 73 -13.9430 2.00000 74 -13.9311 2.00000 75 -13.8814 2.00000 76 -13.8221 2.00000 77 -13.6648 2.00000 78 -13.5875 2.00000 79 -13.4454 2.00000 80 -13.3335 2.00000 81 -12.9971 2.00000 82 -12.8748 2.00000 83 -12.8448 2.00000 84 -12.7431 2.00000 85 -12.6131 2.00000 86 -12.5228 2.00000 87 -12.5094 2.00000 88 -12.4561 2.00000 89 -12.4022 2.00000 90 -12.2419 2.00000 91 -12.1313 2.00000 92 -11.9596 2.00000 93 -11.9238 2.00000 94 -11.6982 2.00000 95 -11.6616 2.00000 96 -11.5714 2.00000 97 -11.4173 2.00000 98 -11.4044 2.00000 99 -11.2707 2.00000 100 -11.1661 2.00000 101 -11.1251 2.00000 102 -11.0228 2.00000 103 -10.9946 2.00000 104 -10.9516 2.00000 105 -10.9340 2.00000 106 -10.8510 2.00000 107 -10.7886 2.00000 108 -10.6430 2.00000 109 -10.6081 2.00000 110 -10.5238 2.00000 111 -10.5001 2.00000 112 -10.4834 2.00000 113 -10.3745 2.00000 114 -10.3330 2.00000 115 -10.2923 2.00000 116 -10.2279 2.00000 117 -10.2180 2.00000 118 -10.1577 2.00000 119 -10.1330 2.00000 120 -10.0581 2.00000 121 -10.0055 2.00000 122 -9.9603 2.00000 123 -9.8722 2.00000 124 -9.7506 2.00000 125 -9.6659 2.00000 126 -9.5272 2.00000 127 -9.4226 2.00000 128 -9.3716 2.00000 129 -9.2806 2.00000 130 -9.1707 2.00000 131 -9.1324 2.00000 132 -9.0678 2.00000 133 -9.0561 2.00000 134 -8.9964 2.00000 135 -8.9045 2.00000 136 -8.8107 2.00000 137 -8.7696 2.00000 138 -8.7519 2.00000 139 -8.7389 2.00000 140 -8.6591 2.00000 141 -8.6497 2.00000 142 -8.4239 2.00000 143 -8.3561 2.00000 144 -8.3047 2.00000 145 -8.2356 2.00000 146 -8.0958 2.00000 147 -8.0625 2.00000 148 -8.0361 2.00000 149 -7.9677 2.00000 150 -7.8627 2.00000 151 -7.8174 2.00000 152 -7.8008 2.00000 153 -7.7499 2.00000 154 -7.7357 2.00000 155 -7.6707 2.00000 156 -7.6267 2.00000 157 -7.5830 2.00000 158 -7.5262 2.00000 159 -7.4828 2.00000 160 -7.3798 2.00000 161 -7.3437 2.00000 162 -7.2997 2.00000 163 -7.2539 2.00000 164 -7.1690 2.00000 165 -7.1492 2.00000 166 -7.1123 2.00000 167 -7.0954 2.00000 168 -7.0767 2.00000 169 -7.0701 2.00000 170 -7.0574 2.00000 171 -7.0059 2.00000 172 -6.9829 2.00000 173 -6.9711 2.00000 174 -6.9606 2.00000 175 -6.9200 2.00000 176 -6.8872 2.00000 177 -6.8680 2.00000 178 -6.8462 2.00000 179 -6.8094 2.00000 180 -6.7741 2.00000 181 -6.7659 2.00000 182 -6.7484 2.00000 183 -6.6994 2.00000 184 -6.6913 2.00000 185 -6.6419 2.00000 186 -6.6366 2.00000 187 -6.6136 2.00000 188 -6.5885 2.00000 189 -6.5376 2.00000 190 -6.5251 2.00000 191 -6.4716 2.00000 192 -6.4320 2.00000 193 -6.4113 2.00000 194 -6.3888 2.00000 195 -6.3514 2.00000 196 -6.3332 2.00000 197 -6.3285 2.00000 198 -6.3105 2.00000 199 -6.2910 2.00000 200 -6.2462 2.00000 201 -6.2268 2.00000 202 -6.1808 2.00000 203 -6.1462 2.00000 204 -6.1337 2.00000 205 -6.1011 2.00000 206 -6.0774 2.00000 207 -6.0640 2.00000 208 -6.0531 2.00000 209 -6.0055 2.00000 210 -5.9800 2.00000 211 -5.9621 2.00000 212 -5.9481 2.00000 213 -5.9056 2.00000 214 -5.8959 2.00000 215 -5.8711 2.00000 216 -5.8605 2.00000 217 -5.8441 2.00000 218 -5.8190 2.00000 219 -5.8085 2.00000 220 -5.7789 2.00000 221 -5.7518 2.00000 222 -5.7240 2.00000 223 -5.7060 2.00000 224 -5.6624 2.00000 225 -5.6424 2.00000 226 -5.6311 2.00000 227 -5.5922 2.00000 228 -5.5697 2.00000 229 -5.5279 2.00000 230 -5.5027 2.00000 231 -5.4869 2.00000 232 -5.4695 2.00000 233 -5.4615 2.00000 234 -5.4146 2.00000 235 -5.4048 2.00000 236 -5.3524 2.00000 237 -5.3236 2.00000 238 -5.3056 2.00000 239 -5.2763 2.00000 240 -5.2569 2.00000 241 -5.2357 2.00000 242 -5.2076 2.00000 243 -5.1866 2.00000 244 -5.1552 2.00000 245 -5.1299 2.00000 246 -5.1239 2.00000 247 -5.0736 2.00000 248 -5.0540 2.00000 249 -5.0455 2.00000 250 -5.0298 2.00000 251 -5.0097 2.00000 252 -4.9598 2.00000 253 -4.9295 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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 904.81754 904.81754 904.81754 Ewald -3848.46288 -19.40317 -3012.20441 -196.45579 2220.26689 1112.81045 Hartree 5958.06576 9574.31994 6489.32149 -326.67691 1129.71079 207.72897 E(xc) -2772.76373 -2774.77342 -2772.43510 1.03979 5.72724 4.85712 Local -10747.65551-18288.25626-12173.18055 551.20613 -3280.21516 -1240.90413 n-local -1260.13685 -1258.85853 -1258.26379 -8.21291 -0.03510 -5.06403 augment 137.01623 139.36800 140.75075 -0.39803 2.32900 0.19586 Kinetic 11610.08004 11708.57606 11664.00062 -19.12016 -79.08537 -75.34226 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.0393939 -14.2098300 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0.5338687E+00 0.277E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1909975E-03 (-0.4672625E-02) number of electron 692.0000082 magnetization augmentation part 29.5138155 magnetization free energy = -0.142844358258E+04 energy without entropy= -0.142849043826E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.8228930E-04 (-0.1036152E-03) 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0.69903 0.52602 5.03590 -0.000572 -0.004149 -0.007273 0.62548 1.17025 7.59140 -0.002015 -0.003285 -0.002702 13.32203 0.97038 8.73738 0.004535 0.000628 0.007784 12.15573 0.21075 8.70929 -0.007664 0.000073 0.000094 11.79328 12.89643 7.62137 0.002525 0.005183 -0.001190 11.45644 0.31976 10.00107 0.000674 0.005007 0.014125 0.05012 1.49639 10.15200 -0.014480 0.014227 0.003027 11.92486 1.47413 12.16544 0.009457 -0.002194 -0.008594 10.57576 1.48262 12.56551 0.005053 0.002929 0.001470 10.21337 1.92379 0.43331 -0.003643 -0.000798 -0.006254 11.18566 2.38992 1.31950 0.002206 0.004941 0.003324 12.53077 2.35628 0.94486 -0.002764 -0.002435 -0.009931 12.90157 1.89004 13.09002 -0.006209 0.001336 0.002927 9.78521 3.38755 3.06803 0.004615 -0.004834 -0.006241 8.84479 4.02762 2.25369 -0.001769 -0.000371 0.004828 7.76999 4.70883 2.83036 -0.000689 -0.001225 0.014767 7.62507 4.75480 4.21503 -0.004926 0.009537 0.006478 8.56339 4.10173 5.02727 -0.006439 0.005384 -0.000652 9.63261 3.41735 4.46247 -0.000120 -0.001616 -0.003757 5.38141 5.38368 5.36487 0.002534 0.000973 -0.001225 5.10655 6.52471 6.31257 -0.002336 -0.009290 -0.002524 6.21730 7.37728 6.30456 -0.003963 -0.007446 -0.003010 7.16170 6.88831 5.27871 0.003677 -0.013280 -0.013427 6.36860 8.45307 7.17524 -0.008120 0.006577 0.008691 5.30173 8.65774 8.03787 0.000470 0.006065 0.001632 4.14650 7.87459 7.99734 0.000261 -0.001075 -0.001865 4.01576 6.77551 7.14573 0.006425 0.000178 -0.006340 3.14752 8.49620 8.91137 0.000375 0.001618 0.000240 5.10668 9.75527 9.01436 0.001150 -0.003813 -0.008450 3.04728 10.78619 9.98246 -0.001248 0.000712 -0.000513 1.68629 10.94651 9.70060 -0.000149 0.000125 -0.000664 1.02158 12.11905 10.04761 0.001618 -0.002316 -0.001524 1.72828 13.19466 10.59254 -0.002640 -0.001314 -0.000630 3.05446 12.99259 10.98839 0.000607 -0.003200 0.000980 3.70679 11.79169 10.71032 -0.002251 -0.000363 0.000333 1.49827 3.64615 9.99146 0.014057 -0.004007 0.013762 0.09894 3.07045 10.15638 -0.005777 0.003761 0.001195 12.56933 3.59333 9.17217 -0.001942 -0.003867 0.005051 12.96302 4.29662 8.08518 -0.006124 -0.003256 0.000652 0.90015 4.51404 7.79588 0.000363 -0.004818 -0.006210 1.86061 4.17445 8.68550 0.003631 -0.000184 -0.012151 11.06917 5.85261 7.88221 0.002764 -0.005108 -0.002099 10.86039 6.98290 6.97382 0.001025 -0.004771 -0.000038 11.50394 6.70445 5.75927 -0.000676 0.001760 -0.003002 12.29097 5.45898 5.93811 0.000766 0.000255 -0.004277 11.38098 7.53756 4.65028 0.003778 -0.008696 -0.004181 10.62620 8.68425 4.87410 -0.004337 0.003976 0.004766 10.10462 9.00884 6.12857 0.000707 -0.003206 0.004743 10.17981 8.16484 7.22398 -0.007047 0.015668 0.001134 9.33267 10.26066 6.01448 -0.003374 -0.009436 0.008883 10.09929 9.67886 3.90391 -0.003003 0.003398 0.001162 8.61757 11.70530 4.14072 -0.002780 0.004012 -0.001265 7.81648 11.59242 3.00075 -0.003264 0.004241 0.000896 7.02445 12.66480 2.59035 0.002100 0.011738 0.008058 7.03813 0.38324 3.33426 -0.006651 0.003964 -0.006395 7.88082 0.50759 4.44437 -0.006366 0.002771 -0.004217 8.67159 12.91577 4.84334 -0.002937 -0.000696 -0.000022 5.58862 1.74111 1.94020 0.002810 -0.004140 0.003770 4.40279 2.47238 2.05083 0.008503 -0.001496 0.011365 3.75126 2.87544 0.88830 -0.003398 0.002863 0.002912 4.26395 2.54384 13.03406 -0.003058 -0.002569 0.003877 5.44679 1.81012 12.94799 -0.004518 -0.000819 -0.000954 6.12951 1.41573 0.69443 -0.003193 0.000680 -0.000792 12.04757 6.86198 10.90693 -0.000294 -0.008828 0.008343 3.40926 8.47790 1.82597 0.002800 -0.001583 0.009195 6.19759 2.15611 8.80037 0.001214 0.005942 0.002952 8.40265 7.46223 12.31081 0.003796 0.006736 -0.001818 13.41448 13.00526 4.34978 0.004251 0.001431 0.000105 12.28223 1.05891 10.84853 0.009090 0.002108 -0.000664 6.69370 5.63628 4.85843 0.002440 -0.008814 -0.004216 3.75045 9.66058 9.45273 0.002701 -0.002405 -0.003084 12.03871 5.02170 7.28297 -0.006097 0.003420 0.002269 9.31111 10.58488 4.65518 0.000856 0.001809 -0.000774 3.77962 11.10766 6.69494 0.004348 0.012588 0.008391 12.15898 4.85227 12.07620 -0.006670 -0.001115 0.000450 12.52797 8.95319 10.00887 -0.003062 -0.002354 -0.007955 3.10239 6.23508 2.45037 -0.002322 -0.004523 0.006816 3.33845 10.47007 0.58236 -0.000708 -0.001848 -0.004258 12.27865 11.47808 12.52668 0.001148 -0.004022 -0.001397 7.75894 1.05492 10.16794 -0.001376 0.000162 0.007010 4.81715 3.83180 7.92762 0.000242 -0.001169 -0.000924 9.75398 5.77000 13.24810 0.002751 -0.000557 -0.003917 6.48768 8.43515 11.34386 0.000314 0.006494 -0.007869 10.93564 2.76876 2.63112 -0.009657 0.002050 -0.001197 11.96582 11.27957 5.00087 0.003136 0.001822 0.002213 1.53197 1.25937 4.53517 0.001242 -0.002366 0.003277 10.34371 13.33269 10.24728 -0.001444 0.001131 -0.005339 2.26587 3.72905 10.95694 0.000627 -0.001164 -0.009645 1.23359 1.01536 10.79192 0.004237 -0.005666 0.002657 4.68144 4.43557 5.07619 0.005154 0.006072 0.001314 8.16061 7.44451 4.84333 0.003734 0.007619 -0.000038 2.00850 8.09655 9.12326 -0.002041 -0.003021 -0.000343 5.91852 10.59737 9.35035 -0.006115 -0.000363 -0.000267 6.21785 1.46040 3.14026 0.005871 0.000429 0.002892 10.51781 5.64062 8.96095 -0.005343 -0.005416 -0.001927 13.03929 4.90043 5.15546 0.003648 -0.006658 -0.003275 8.77838 10.87310 6.92434 0.000270 0.002412 -0.004293 10.24410 9.71062 2.69687 0.000139 -0.002685 0.000066 1.34922 9.88644 11.84274 -0.000085 -0.011262 0.004819 1.03871 5.25286 0.48916 -0.002356 -0.001980 0.006105 5.24473 10.34464 2.39995 -0.000233 -0.001783 0.006333 5.39632 11.61723 4.52810 0.002012 0.003821 0.003671 2.19946 9.23395 6.16545 -0.000795 0.006545 0.003479 2.06127 7.94963 4.04063 0.002040 0.006350 0.001228 6.49571 11.56457 6.68318 0.003168 0.003072 0.002207 7.52460 0.08308 7.68938 0.005781 0.004436 0.003031 3.61943 1.73845 8.46954 0.002777 0.005848 0.003606 2.58529 13.16338 7.47082 0.000474 0.001379 0.002267 5.38541 6.20584 9.63076 -0.000276 0.001295 -0.004466 8.93122 3.31351 11.83865 -0.005352 0.006079 0.001941 10.29514 7.72990 0.78181 -0.001734 0.002393 0.003778 12.04837 9.45784 0.82379 0.000872 0.000486 0.002826 10.16945 11.47021 10.91837 0.006246 -0.005111 0.003676 8.41979 9.73468 10.84469 0.008196 -0.002896 0.000041 1.27630 11.83493 0.06121 -0.001263 -0.002361 -0.003571 1.83850 12.51877 2.38255 -0.003477 -0.002176 -0.000869 11.10586 13.07052 3.20317 -0.002083 0.000628 0.000100 10.54534 12.28968 0.92826 -0.005339 -0.000999 -0.005893 1.49237 1.82793 7.56269 0.007786 0.003628 -0.000540 10.92980 12.22960 7.65180 -0.002071 0.000898 -0.000063 9.80839 1.11018 11.88953 -0.002632 -0.000347 -0.003386 9.16653 1.88031 0.73176 -0.005338 0.001351 0.000198 13.29145 2.67051 1.66139 -0.006120 0.005396 0.002542 0.48872 1.85179 12.83396 -0.006656 -0.002235 0.001880 8.98794 4.06259 1.17748 -0.000867 -0.001717 -0.006605 7.05934 5.24097 2.19643 -0.003947 -0.000544 -0.002765 8.46224 4.15590 6.11393 -0.001316 -0.002414 -0.008028 10.37653 2.91812 5.08568 -0.003415 0.002213 -0.008621 7.24413 9.10178 7.18497 0.001329 0.002762 -0.001460 3.11843 6.16090 7.12942 0.001839 -0.001986 -0.005805 1.11044 10.14739 9.24083 -0.002500 -0.000450 -0.001853 13.42433 12.14794 9.88136 -0.002591 0.000622 -0.001172 3.58412 0.32225 11.50561 -0.000926 -0.000486 0.001378 4.74379 11.66631 11.00929 -0.000703 -0.001879 0.001956 13.24386 3.36966 11.16824 0.006755 -0.000870 -0.008648 11.51371 3.42873 9.38329 0.001837 0.003025 0.000835 1.16841 4.98033 6.84763 0.001033 0.001374 -0.005207 2.91325 4.38427 8.49863 -0.003729 -0.006771 -0.003990 11.81527 7.29331 3.68029 -0.005431 0.002321 -0.002823 9.73023 8.40600 8.18768 0.003086 -0.007025 -0.001479 7.78744 10.65127 2.45236 0.000801 0.000952 -0.005566 6.36414 12.54946 1.73203 0.003991 0.005729 0.004750 7.87086 1.44554 4.99587 0.003272 -0.006947 -0.000827 9.30405 13.00835 5.72407 0.003697 -0.003016 -0.002585 4.02515 2.72918 3.04156 0.001538 0.001529 0.000386 2.83369 3.46046 0.96967 0.004971 0.001102 0.000784 5.85557 1.52419 11.97874 -0.004318 -0.002097 0.000987 7.06521 0.86437 0.61246 -0.001242 -0.001428 0.000344 11.26443 6.60702 10.29758 -0.017442 -0.006344 -0.012150 3.73695 2.86196 12.13699 -0.005910 -0.000088 -0.005096 ----------------------------------------------------------------------------------- total drift: -0.007014 -0.023460 0.005059 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4436582990 eV energy without entropy= -1428.4905240933 energy(sigma->0) = -1428.45928023 d Force = 0.2601661E-03[ 0.181E-03, 0.339E-03] d Energy = 0.2668204E-03-0.665E-05 d Force =-0.1411603E+00[-0.141E+00,-0.141E+00] d Ewald =-0.1411600E+00-0.323E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000267 1 .order -0.000260 -0.000339 -0.000181 (g-gl).g = 0.121E-02 g.g = 0.140E-02 gl.gl = 0.162E-02 g(Force) = 0.140E-02 g(Stress)= 0.000E+00 ortho =-0.600E-04 gamma = 0.74613 trial = 0.24992 opt step = 0.53639 (harmonic = 0.53639) maximal distance =0.00139220 next E = -1428.443755 (d E = -0.00036) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1338641E-04 (-0.6047870E-02) number of electron 692.0000082 magnetization augmentation part 29.5144827 magnetization free energy = -0.142844365148E+04 energy without entropy= -0.142849048020E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.9857754E-04 (-0.1280742E-03) number of electron 692.0000082 magnetization augmentation part 29.5146293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0271 1.0271 free energy = -0.142844375006E+04 energy without entropy= -0.142849062190E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 3) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.7560695E-05 (-0.3630953E-05) number of electron 692.0000082 magnetization augmentation part 29.5146293 magnetization free energy = -0.142844374250E+04 energy without entropy= -0.142849059462E+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 -57.1049 2 -55.1916 3 -55.2074 4 -57.1237 5 -55.0480 6 -55.2574 7 -55.2727 8 -55.1589 9 -57.1961 10 -57.2182 11 -55.3171 12 -54.4000 13 -54.2812 14 -55.8342 15 -54.3372 16 -54.4527 17 -55.6426 18 -54.2220 19 -54.3180 20 -55.3645 21 -54.3748 22 -54.2100 23 -57.3805 24 -55.4918 25 -55.4861 26 -57.4259 27 -55.3891 28 -55.4969 29 -55.4644 30 -55.3126 31 -57.3607 32 -57.4057 33 -55.2773 34 -54.0780 35 -54.0303 36 -55.3942 37 -53.8483 38 -54.1089 39 -55.5348 40 -54.1032 41 -54.2684 42 -55.2143 43 -54.2281 44 -54.0842 45 -57.2663 46 -55.2959 47 -55.3750 48 -57.2581 49 -55.2416 50 -55.4478 51 -55.2189 52 -55.1662 53 -56.9058 54 -57.4602 55 -55.3342 56 -54.1607 57 -54.2504 58 -55.6591 59 -54.1400 60 -54.2346 61 -55.9372 62 -54.3368 63 -54.5170 64 -55.3616 65 -54.6270 66 -54.4734 67 -57.1763 68 -55.3528 69 -55.3509 70 -57.2367 71 -55.1943 72 -55.2969 73 -55.3421 74 -55.2740 75 -57.2835 76 -57.1331 77 -55.2720 78 -54.1380 79 -54.1886 80 -55.7161 81 -54.0981 82 -54.1518 83 -56.4185 84 -54.9917 85 -54.9810 86 -56.0059 87 -55.1469 88 -54.5899 89 -57.8321 90 -55.5587 91 -55.5643 92 -57.6789 93 -55.3724 94 -55.3999 95 -55.3808 96 -55.3612 97 -57.3050 98 -57.2506 99 -55.3947 100 -54.4960 101 -54.3811 102 -55.8131 103 -54.2638 104 -54.4764 105 -55.4055 106 -53.7326 107 -53.7993 108 -53.5984 109 -53.9276 110 -53.9951 111 -70.2308 112 -70.5684 113 -70.8663 114 -70.8239 115 -70.6428 116 -70.5280 117 -70.5472 118 -70.6536 119 -71.1499 120 -70.7539 121 -77.2314 122 -75.7954 123 -75.7714 124 -75.9000 125 -75.9576 126 -76.8240 127 -76.0527 128 -76.1489 129 -76.1051 130 -76.1116 131 -77.2587 132 -76.0445 133 -75.8948 134 -75.4895 135 -75.7256 136 -77.1675 137 -75.8086 138 -75.9743 139 -75.9727 140 -75.8435 141 -77.0732 142 -76.6588 143 -76.4042 144 -76.0210 145 -75.9424 146 -37.9095 147 -38.0664 148 -37.5848 149 -37.5959 150 -37.7185 151 -37.7334 152 -37.4444 153 -37.4664 154 -37.7163 155 -37.6156 156 -38.3664 157 -38.1718 158 -37.2366 159 -37.3724 160 -36.9276 161 -37.2449 162 -37.2953 163 -37.3816 164 -37.5380 165 -37.3986 166 -38.2511 167 -38.0876 168 -37.1975 169 -37.6757 170 -37.3707 171 -37.3989 172 -37.5772 173 -37.6837 174 -37.9840 175 -37.8273 176 -38.1359 177 -38.2282 178 -37.2401 179 -37.6470 180 -37.3332 181 -37.1638 182 -37.8366 183 -38.0639 184 -38.1440 185 -37.7131 186 -38.2911 187 -38.3245 188 -37.6615 189 -37.6972 190 -37.5521 191 -37.7724 192 -36.8202 193 -36.9894 194 -37.2878 195 -37.5261 196 -39.8163 197 -36.7628 E-fermi : -0.3362 XC(G=0): -7.3942 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9505 2.00000 2 -22.6517 2.00000 3 -22.6313 2.00000 4 -22.5838 2.00000 5 -22.5776 2.00000 6 -22.5348 2.00000 7 -22.5036 2.00000 8 -22.4905 2.00000 9 -22.4251 2.00000 10 -22.3962 2.00000 11 -22.3542 2.00000 12 -22.3510 2.00000 13 -22.3109 2.00000 14 -22.2476 2.00000 15 -22.1803 2.00000 16 -22.0574 2.00000 17 -22.0441 2.00000 18 -21.9350 2.00000 19 -21.8806 2.00000 20 -21.8493 2.00000 21 -21.8398 2.00000 22 -21.8145 2.00000 23 -21.7569 2.00000 24 -21.6944 2.00000 25 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0.006924 ----------------------------------------------------------------------------------- total drift: -0.003130 -0.025516 0.006096 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4437425010 eV energy without entropy= -1428.4905946179 energy(sigma->0) = -1428.45935987 d Force = 0.8807365E-04[-0.315E-04, 0.208E-03] d Energy = 0.8420201E-04 0.387E-05 d Force =-0.1619197E+00[-0.162E+00,-0.162E+00] d Ewald =-0.1619198E+00 0.872E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1522797E-03 (-0.3505112E-02) number of electron 692.0000083 magnetization augmentation part 29.5146908 magnetization free energy = -0.142844390234E+04 energy without entropy= -0.142849075886E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.5574173E-04 (-0.7276824E-04) number of electron 692.0000083 magnetization augmentation part 29.5147791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0053 1.0053 free energy = -0.142844395808E+04 energy without entropy= -0.142849082542E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4256595E-05 (-0.1840533E-05) number of electron 692.0000083 magnetization augmentation part 29.5147791 magnetization free energy = -0.142844395383E+04 energy without entropy= -0.142849083172E+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 -57.1043 2 -55.1919 3 -55.2079 4 -57.1230 5 -55.0482 6 -55.2575 7 -55.2730 8 -55.1589 9 -57.1967 10 -57.2189 11 -55.3176 12 -54.4003 13 -54.2815 14 -55.8346 15 -54.3375 16 -54.4529 17 -55.6426 18 -54.2217 19 -54.3179 20 -55.3642 21 -54.3747 22 -54.2097 23 -57.3807 24 -55.4914 25 -55.4860 26 -57.4255 27 -55.3890 28 -55.4966 29 -55.4644 30 -55.3124 31 -57.3606 32 -57.4056 33 -55.2771 34 -54.0780 35 -54.0300 36 -55.3941 37 -53.8482 38 -54.1088 39 -55.5349 40 -54.1030 41 -54.2684 42 -55.2143 43 -54.2281 44 -54.0843 45 -57.2664 46 -55.2957 47 -55.3746 48 -57.2584 49 -55.2414 50 -55.4477 51 -55.2186 52 -55.1660 53 -56.9060 54 -57.4605 55 -55.3342 56 -54.1604 57 -54.2502 58 -55.6593 59 -54.1398 60 -54.2345 61 -55.9375 62 -54.3367 63 -54.5171 64 -55.3619 65 -54.6271 66 -54.4734 67 -57.1766 68 -55.3527 69 -55.3509 70 -57.2367 71 -55.1943 72 -55.2968 73 -55.3421 74 -55.2739 75 -57.2830 76 -57.1329 77 -55.2716 78 -54.1377 79 -54.1882 80 -55.7157 81 -54.0976 82 -54.1515 83 -56.4191 84 -54.9919 85 -54.9809 86 -56.0060 87 -55.1466 88 -54.5895 89 -57.8321 90 -55.5587 91 -55.5644 92 -57.6789 93 -55.3725 94 -55.4000 95 -55.3807 96 -55.3613 97 -57.3048 98 -57.2500 99 -55.3946 100 -54.4960 101 -54.3807 102 -55.8131 103 -54.2635 104 -54.4762 105 -55.4056 106 -53.7325 107 -53.7994 108 -53.5986 109 -53.9275 110 -53.9952 111 -70.2284 112 -70.5696 113 -70.8663 114 -70.8241 115 -70.6434 116 -70.5292 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Kinetic 11610.14790 11708.66740 11664.15661 -19.15434 -79.13897 -75.52809 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.0297148 -14.2093428 -16.9530507 1.3920592 -1.2225849 4.2687265 in kB -12.5356107 -9.3602448 -11.1676316 0.9170034 -0.8053641 2.8119756 external PRESSURE = -11.0211624 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.58689 5.97141 11.82609 -0.003648 -0.019039 0.009617 0.28757 6.66760 12.41647 0.009803 -0.000841 0.009487 0.37772 7.93832 11.83061 -0.002004 -0.002900 -0.002267 12.76683 8.05222 10.80135 0.004306 -0.007790 0.010825 1.30696 8.88031 12.25599 0.003315 0.002474 0.001866 2.12507 8.46687 13.30054 -0.003236 0.004008 -0.002827 2.04909 7.18659 0.46474 -0.001000 0.004708 0.001939 1.13397 6.23588 0.02931 -0.007235 -0.002931 0.002372 2.90403 7.15999 1.67873 -0.005787 0.000110 0.002575 3.02674 9.29831 0.72934 0.004760 0.001000 -0.000738 3.66467 9.06213 3.09775 -0.006689 -0.006970 -0.001688 4.60275 10.08245 3.23871 0.001562 0.003092 -0.004191 4.68360 10.80097 4.43257 -0.001589 -0.004428 0.000184 3.82050 10.47654 5.47728 0.002421 0.009920 -0.001256 2.88439 9.44322 5.34316 -0.000358 0.003095 0.003839 2.80665 8.73611 4.15762 0.003526 0.012645 0.002260 4.46714 12.27874 6.99354 0.005925 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= -1428.4439538265 eV energy without entropy= -1428.4908317151 energy(sigma->0) = -1428.45957979 d Force = 0.2119177E-03[ 0.172E-03, 0.252E-03] d Energy = 0.2113255E-03 0.592E-06 d Force = 0.1504892E-01[ 0.151E-01, 0.150E-01] d Ewald = 0.1504915E-01-0.227E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000211 1 .order -0.000212 -0.000252 -0.000172 (g-gl).g = 0.182E-02 g.g = 0.169E-02 gl.gl = 0.140E-02 g(Force) = 0.169E-02 g(Stress)= 0.000E+00 ortho =-0.110E-03 gamma = 1.29887 trial = 0.16281 opt step = 0.51435 (harmonic = 0.51435) maximal distance =0.00188088 next E = -1428.444140 (d E = -0.00040) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.9979960E-04 (-0.1645339E-01) number of electron 692.0000085 magnetization augmentation part 29.5149623 magnetization free energy = -0.142844385828E+04 energy without entropy= -0.142849076279E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2749352E-03 (-0.3492432E-03) number of electron 692.0000085 magnetization augmentation part 29.5152063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9640 0.9640 free energy = -0.142844413322E+04 energy without entropy= -0.142849107746E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 3) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) : 0.2106173E-04 (-0.9011871E-05) number of electron 692.0000085 magnetization augmentation part 29.5151559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4756 0.9609 1.9902 free energy = -0.142844411216E+04 energy without entropy= -0.142849106495E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 4) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) : 0.2887537E-06 (-0.5155399E-05) number of electron 692.0000085 magnetization augmentation part 29.5151559 magnetization free energy = -0.142844411187E+04 energy without entropy= -0.142849102136E+04 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3849.18117 -22.10904 -3008.52519 -195.54854 2220.65366 1113.14803 Hartree 5957.95711 9572.94672 6490.93112 -326.44024 1129.42678 207.17208 E(xc) -2772.78933 -2774.80317 -2772.44847 1.04357 5.72898 4.86205 Local -10746.91061-18284.32674-12178.15336 550.16408 -3280.12272 -1240.46093 n-local -1260.16246 -1258.87415 -1258.38133 -8.23269 -0.04035 -5.05469 augment 137.02043 139.37198 140.76130 -0.40386 2.32373 0.18569 Kinetic 11610.15930 11708.73744 11664.14217 -19.17728 -79.15960 -75.62336 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.0891706 -14.2394170 -16.8562230 1.4050325 -1.1895072 4.2288794 in kB -12.5747765 -9.3800559 -11.1038474 0.9255494 -0.7835745 2.7857268 external PRESSURE = -11.0195599 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.483E+02 -.133E+02 -.770E+02 0.518E+02 0.145E+02 0.792E+02 -.356E+01 -.113E+01 -.225E+01 0.144E-02 -.485E-02 0.513E-02 -.545E+02 0.700E+02 -.968E+02 0.551E+02 -.706E+02 0.974E+02 -.516E+00 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3.38724 3.06736 -0.016747 0.007751 0.002288 8.84430 4.02780 2.25367 -0.010817 0.001989 0.004172 7.76929 4.70911 2.83030 0.004897 -0.000528 -0.005683 7.62456 4.75528 4.21483 0.004450 -0.007785 -0.007533 8.56311 4.10167 5.02642 0.000936 0.003317 0.014474 9.63262 3.41712 4.46176 -0.012588 0.005246 0.002579 5.38106 5.38381 5.36426 -0.001601 -0.002280 -0.001251 5.10585 6.52429 6.31211 0.007682 0.003433 0.001492 6.21647 7.37705 6.30429 0.006081 -0.005181 -0.004560 7.16117 6.88786 5.27788 0.002321 0.016929 0.001939 6.36760 8.45327 7.17520 0.008838 -0.001419 -0.010673 5.30092 8.65793 8.03769 -0.003616 -0.009596 -0.006628 4.14578 7.87447 7.99701 -0.002793 -0.004713 -0.002595 4.01509 6.77530 7.14524 0.000853 0.001096 -0.003065 3.14680 8.49596 8.91145 -0.002799 -0.004204 -0.002492 5.10609 9.75486 9.01386 -0.014525 0.011052 0.009620 3.04633 10.78601 9.98296 0.009786 -0.010566 -0.007963 1.68549 10.94668 9.70068 0.003890 -0.000847 -0.000242 1.02101 12.11933 10.04735 -0.001190 -0.000492 0.000730 1.72795 13.19464 10.59265 0.002919 -0.010033 -0.002336 3.05408 12.99207 10.98887 -0.004219 0.003810 0.001539 3.70615 11.79113 10.71093 0.003396 0.000240 0.003429 1.49886 3.64616 9.99061 -0.007046 -0.008137 -0.032631 0.09875 3.07096 10.15605 0.025295 -0.008237 -0.019203 12.56916 3.59356 9.17192 0.002114 -0.000175 0.004673 12.96312 4.29639 8.08461 -0.005726 -0.010014 0.008325 0.90051 4.51330 7.79480 -0.019288 -0.003262 -0.017703 1.86108 4.17319 8.68370 -0.017491 -0.002165 0.001780 11.06881 5.85131 7.88176 -0.008218 0.015894 0.001046 10.85986 6.98223 6.97359 -0.001511 0.011500 -0.000843 11.50368 6.70408 5.75897 -0.005570 0.004802 -0.003778 12.29052 5.45853 5.93753 0.005407 -0.003125 -0.012757 11.38044 7.53716 4.64982 -0.013879 0.012326 0.012730 10.62549 8.68410 4.87426 0.002215 0.002166 -0.001673 10.10402 9.00884 6.12864 0.009735 -0.008329 0.000832 10.17931 8.16491 7.22394 0.009580 -0.021306 -0.008168 9.33263 10.26063 6.01432 -0.013336 -0.005197 0.009260 10.09872 9.67968 3.90445 0.004547 -0.013938 -0.015096 8.61689 11.70581 4.14093 0.007689 -0.007193 0.000858 7.81632 11.59284 3.00105 -0.009170 -0.002152 -0.007819 7.02460 12.66556 2.59139 0.000957 -0.003060 -0.007713 7.03847 0.38362 3.33472 -0.000082 0.012018 0.006675 7.88079 0.50790 4.44512 -0.000455 -0.002756 -0.007135 8.67146 12.91598 4.84358 0.000572 0.004253 0.009842 5.58909 1.74111 1.94055 0.000921 0.000120 -0.007100 4.40343 2.47301 2.05098 0.013512 -0.007644 0.020283 3.75090 2.87593 0.88898 -0.004684 0.004075 0.019838 4.26312 2.54324 13.03532 -0.020718 0.008576 -0.032132 5.44574 1.80938 12.94893 -0.000715 -0.000692 -0.006944 6.12953 1.41532 0.69460 -0.003990 -0.001099 0.006473 12.04736 6.86066 10.90818 0.001844 0.006672 -0.007996 3.40921 8.47759 1.82698 -0.000932 -0.011559 -0.009188 6.19816 2.15628 8.80139 0.001850 0.008191 0.007902 8.40332 7.46330 12.31054 0.003010 0.005851 -0.001949 13.41511 13.00484 4.34923 0.008658 0.004484 0.007556 12.28260 1.05905 10.84855 -0.000308 0.004258 -0.000684 6.69304 5.63637 4.85717 0.002758 0.002740 0.012029 3.74971 9.66019 9.45288 -0.001549 -0.000568 -0.004479 12.03846 5.02091 7.28256 -0.001602 0.005566 -0.006969 9.31034 10.58539 4.65501 0.014584 -0.010373 0.014795 3.78045 11.10903 6.69483 -0.016356 -0.020614 0.001825 12.15837 4.85144 12.07749 -0.000628 -0.013337 0.007528 12.52814 8.95149 10.00847 0.009369 -0.010026 0.011865 3.10148 6.23439 2.45191 0.003152 0.006688 0.002972 3.33861 10.46882 0.58140 0.000606 -0.002764 0.005509 12.27969 11.47786 12.52646 0.008421 0.003602 -0.018555 7.75853 1.05533 10.17043 -0.002015 -0.002877 0.002337 4.81832 3.83186 7.92749 0.003127 -0.002515 0.004412 9.75419 5.77115 13.24858 0.002341 -0.001212 -0.003890 6.48864 8.43638 11.34298 0.005097 0.005183 -0.003832 10.93409 2.76836 2.63029 0.018825 -0.004110 0.011342 11.96617 11.27967 5.00075 0.002992 -0.000683 0.000836 1.53304 1.25886 4.53555 0.003411 0.000501 -0.005448 10.34360 13.33338 10.24665 0.001077 0.003213 0.001701 2.26730 3.72943 10.95452 0.016209 -0.000934 0.029604 1.23383 1.01507 10.79195 -0.010250 0.016830 0.000705 4.68124 4.43579 5.07543 -0.001336 -0.004193 0.000468 8.16000 7.44510 4.84316 -0.005424 -0.005890 0.000866 2.00787 8.09573 9.12330 0.002482 0.002511 0.000129 5.91735 10.59726 9.35019 0.002164 0.001223 -0.002189 6.21942 1.46095 3.13994 -0.010584 0.015886 0.008804 10.51698 5.63965 8.96047 0.003074 -0.006855 -0.006939 13.03829 4.90006 5.15408 -0.000680 -0.002675 0.010507 8.77821 10.87259 6.92422 -0.004295 0.012177 0.005558 10.24399 9.71101 2.69734 -0.000174 -0.000724 0.001148 1.34920 9.88478 11.84246 0.000626 -0.004447 0.001909 1.03803 5.25253 0.49152 -0.006416 -0.005872 0.003362 5.24526 10.34419 2.40114 0.003903 -0.002961 -0.004934 5.39726 11.61773 4.52822 -0.006367 -0.007703 -0.000563 2.19901 9.23587 6.16545 0.000455 0.004255 -0.001154 2.06038 7.95066 4.04086 0.001124 0.004977 -0.000702 6.49617 11.56537 6.68371 0.000198 0.001699 0.002809 7.52548 0.08315 7.69054 -0.004261 0.002735 0.000312 3.62000 1.73891 8.47060 0.007100 -0.002573 -0.001092 2.58569 13.16373 7.47093 0.006283 0.001723 0.004067 5.38602 6.20614 9.62982 0.000003 0.002266 -0.003145 8.93052 3.31463 11.84082 0.001580 -0.003945 0.004767 10.29474 7.73169 0.78266 -0.003731 0.006142 -0.001249 12.04831 9.45922 0.82439 -0.001181 -0.001012 -0.000308 10.17208 11.46997 10.91716 0.003976 -0.000803 -0.001856 8.42226 9.73442 10.84272 0.006895 -0.001638 0.000679 1.27699 11.83429 0.06112 -0.002070 -0.000804 -0.003367 1.83929 12.51792 2.38223 -0.005440 -0.002843 -0.000043 11.10669 13.07067 3.20242 -0.000647 -0.000916 -0.000679 10.54576 12.28982 0.92741 0.005320 0.001552 -0.002034 1.49319 1.82774 7.56214 -0.001869 -0.004578 0.000666 10.92960 12.23073 7.65127 0.005333 0.005577 -0.001125 9.80870 1.10993 11.88925 -0.002124 0.001952 -0.002008 9.16578 1.87987 0.73099 -0.004779 0.001305 0.000507 13.29027 2.67074 1.66120 -0.003216 0.004779 0.003787 0.48860 1.85139 12.83420 -0.004330 -0.000479 0.001817 8.98725 4.06247 1.17756 -0.001177 -0.000486 -0.012140 7.05874 5.24144 2.19565 0.004414 -0.007589 0.007488 8.46213 4.15550 6.11331 -0.000908 -0.002105 -0.013939 10.37675 2.91777 5.08470 -0.006971 0.003911 -0.007612 7.24338 9.10220 7.18438 -0.008090 -0.004020 -0.000148 3.11770 6.16061 7.12809 0.003197 0.001429 -0.002166 1.10959 10.14785 9.24077 -0.004169 -0.004952 -0.004232 13.42373 12.14849 9.88067 0.001531 0.000837 -0.000266 3.58367 0.32174 11.50631 -0.001915 -0.003064 -0.000088 4.74306 11.66566 11.01076 -0.006109 -0.003488 -0.002081 13.24537 3.37025 11.16717 -0.008520 0.006916 0.022262 11.51364 3.42918 9.38404 0.003201 0.005100 -0.003588 1.16829 4.97881 6.84592 0.000939 0.001287 -0.002465 2.91297 4.38253 8.49610 0.019845 -0.003752 -0.005724 11.81341 7.29396 3.67934 0.002333 -0.004138 -0.009602 9.72987 8.40469 8.18755 -0.003422 0.000665 0.010022 7.78749 10.65171 2.45214 -0.000012 0.008125 -0.000925 6.36465 12.55072 1.73318 -0.003912 0.003677 -0.005419 7.87166 1.44556 4.99661 0.000882 0.001258 0.002026 9.30466 13.00813 5.72397 0.000023 -0.002702 -0.004890 4.02656 2.73032 3.04162 -0.000945 0.003149 0.008161 2.83355 3.46167 0.97090 0.012055 -0.004611 -0.000617 5.85402 1.52334 11.97980 -0.002878 -0.003953 -0.008468 7.06523 0.86373 0.61220 -0.005737 0.001805 -0.000268 11.26418 6.60510 10.29752 0.012390 0.002741 0.011789 3.73505 2.86118 12.13799 0.008427 -0.008099 0.010551 ----------------------------------------------------------------------------------- total drift: 0.010594 -0.012176 0.018572 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4441118682 eV energy without entropy= -1428.4910213571 energy(sigma->0) = -1428.45974836 d Force = 0.1314412E-03[-0.109E-03, 0.372E-03] d Energy = 0.1580417E-03-0.266E-04 d Force = 0.3302049E-01[ 0.334E-01, 0.327E-01] d Ewald = 0.3301904E-01 0.146E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1854173E-03 (-0.5487092E-02) number of electron 692.0000086 magnetization augmentation part 29.5150031 magnetization free energy = -0.142844429757E+04 energy without entropy= -0.142849125019E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.9190412E-04 (-0.1187757E-03) number of electron 692.0000086 magnetization augmentation part 29.5149800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9633 0.9633 free energy = -0.142844438948E+04 energy without entropy= -0.142849137485E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 3) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.7138151E-05 (-0.2990301E-05) number of electron 692.0000086 magnetization augmentation part 29.5149800 magnetization free energy = -0.142844438234E+04 energy without entropy= -0.142849136691E+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 -57.1030 2 -55.1926 3 -55.2087 4 -57.1215 5 -55.0482 6 -55.2578 7 -55.2737 8 -55.1594 9 -57.1985 10 -57.2204 11 -55.3183 12 -54.4007 13 -54.2823 14 -55.8352 15 -54.3379 16 -54.4533 17 -55.6420 18 -54.2206 19 -54.3176 20 -55.3634 21 -54.3741 22 -54.2089 23 -57.3807 24 -55.4903 25 -55.4854 26 -57.4244 27 -55.3885 28 -55.4961 29 -55.4642 30 -55.3118 31 -57.3606 32 -57.4054 33 -55.2767 34 -54.0776 35 -54.0296 36 -55.3942 37 -53.8479 38 -54.1085 39 -55.5360 40 -54.1038 41 -54.2693 42 -55.2157 43 -54.2292 44 -54.0857 45 -57.2671 46 -55.2951 47 -55.3739 48 -57.2592 49 -55.2414 50 -55.4478 51 -55.2183 52 -55.1660 53 -56.9072 54 -57.4609 55 -55.3346 56 -54.1604 57 -54.2507 58 -55.6598 59 -54.1402 60 -54.2348 61 -55.9372 62 -54.3362 63 -54.5169 64 -55.3619 65 -54.6266 66 -54.4728 67 -57.1770 68 -55.3520 69 -55.3502 70 -57.2365 71 -55.1937 72 -55.2959 73 -55.3414 74 -55.2736 75 -57.2820 76 -57.1318 77 -55.2705 78 -54.1368 79 -54.1873 80 -55.7143 81 -54.0964 82 -54.1508 83 -56.4201 84 -54.9933 85 -54.9814 86 -56.0068 87 -55.1471 88 -54.5896 89 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167 -38.0868 168 -37.1943 169 -37.6761 170 -37.3672 171 -37.3970 172 -37.5718 173 -37.6785 174 -37.9890 175 -37.8292 176 -38.1348 177 -38.2248 178 -37.2379 179 -37.6448 180 -37.3319 181 -37.1631 182 -37.8398 183 -38.0655 184 -38.1447 185 -37.7135 186 -38.2894 187 -38.3245 188 -37.6623 189 -37.6972 190 -37.5541 191 -37.7746 192 -36.8251 193 -36.9973 194 -37.2901 195 -37.5258 196 -39.8033 197 -36.7675 E-fermi : -0.3370 XC(G=0): -7.3942 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9488 2.00000 2 -22.6474 2.00000 3 -22.6364 2.00000 4 -22.5851 2.00000 5 -22.5825 2.00000 6 -22.5343 2.00000 7 -22.5072 2.00000 8 -22.4893 2.00000 9 -22.4232 2.00000 10 -22.3970 2.00000 11 -22.3557 2.00000 12 -22.3505 2.00000 13 -22.3101 2.00000 14 -22.2529 2.00000 15 -22.1775 2.00000 16 -22.0579 2.00000 17 -22.0435 2.00000 18 -21.9304 2.00000 19 -21.8825 2.00000 20 -21.8511 2.00000 21 -21.8396 2.00000 22 -21.8139 2.00000 23 -21.7569 2.00000 24 -21.6924 2.00000 25 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10.00846 0.008423 -0.006322 0.006272 3.10127 6.23428 2.45236 0.000065 0.008812 0.002197 3.33866 10.46845 0.58120 0.002813 -0.001308 0.004538 12.28006 11.47784 12.52617 0.009640 0.005067 -0.011711 7.75837 1.05546 10.17112 -0.001406 -0.005986 0.005686 4.81863 3.83185 7.92747 0.003199 -0.000921 0.002285 9.75431 5.77143 13.24867 0.001104 -0.000382 -0.004372 6.48897 8.43676 11.34269 0.005086 0.007751 -0.005878 10.93388 2.76822 2.63023 0.016033 -0.003801 0.005735 11.96630 11.27968 5.00074 0.002897 -0.002731 -0.001767 1.53334 1.25871 4.53561 0.003005 -0.002042 -0.005076 10.34357 13.33360 10.24650 0.000394 0.003734 0.001877 2.26788 3.72951 10.95423 -0.003933 -0.003341 0.001805 1.23379 1.01518 10.79197 -0.006926 0.012666 0.000919 4.68117 4.43580 5.07524 -0.001450 -0.003462 -0.000455 8.15981 7.44522 4.84312 -0.001863 -0.002855 -0.002294 2.00774 8.09554 9.12331 -0.000539 0.001422 0.001235 5.91706 10.59724 9.35012 0.002354 0.004304 -0.001328 6.21972 1.46129 3.13998 -0.007766 0.014694 0.007237 10.51678 5.63930 8.96026 0.000548 -0.007601 -0.004389 13.03805 4.89989 5.15381 0.001853 -0.005876 0.004776 8.77809 10.87263 6.92428 -0.002818 0.008344 0.002867 10.24396 9.71111 2.69742 0.000132 0.000079 -0.002894 1.34920 9.88426 11.84242 0.001242 -0.000011 0.000124 1.03778 5.25237 0.49219 -0.006518 -0.004797 0.002869 5.24544 10.34403 2.40141 0.004553 -0.003084 -0.006606 5.39743 11.61777 4.52825 -0.005914 -0.007926 -0.001146 2.19889 9.23644 6.16544 0.001134 0.004650 -0.001447 2.06015 7.95099 4.04091 0.001320 0.006077 0.000422 6.49630 11.56561 6.68389 0.002727 -0.001153 0.001896 7.52567 0.08321 7.69086 -0.005649 0.002902 0.000671 3.62025 1.73901 8.47088 0.005873 -0.001736 -0.000038 2.58588 13.16385 7.47101 0.004060 0.001357 0.004453 5.38618 6.20625 9.62952 0.002781 0.001109 -0.001077 8.93035 3.31489 11.84146 -0.001156 -0.002335 0.003423 10.29459 7.73224 0.78286 -0.004132 0.002722 0.001656 12.04827 9.45957 0.82454 -0.001046 -0.001772 0.000106 10.17283 11.46988 10.91683 0.003674 -0.001325 -0.002390 8.42301 9.73432 10.84221 0.004090 -0.000871 -0.002411 1.27715 11.83410 0.06105 -0.002152 -0.000673 -0.003309 1.83942 12.51765 2.38214 -0.004312 -0.003029 -0.000122 11.10689 13.07070 3.20222 0.000759 -0.001235 -0.001828 10.54592 12.28987 0.92714 0.005627 0.001964 -0.002021 1.49340 1.82764 7.56200 0.000583 -0.002825 0.001108 10.92961 12.23110 7.65111 0.000367 0.002012 -0.000654 9.80874 1.10989 11.88914 -0.001200 0.002348 -0.002213 9.16551 1.87978 0.73080 -0.002736 0.001404 0.000125 13.28992 2.67088 1.66122 -0.005360 0.003459 0.001511 0.48852 1.85128 12.83428 -0.007051 0.000366 0.003341 8.98706 4.06242 1.17740 -0.002944 -0.000154 -0.003540 7.05861 5.24148 2.19552 0.005954 -0.008594 0.009210 8.46209 4.15537 6.11294 -0.002334 -0.000875 -0.001675 10.37671 2.91773 5.08433 -0.005688 0.002861 -0.005790 7.24309 9.10226 7.18422 -0.005280 -0.001728 0.000011 3.11754 6.16054 7.12771 0.004431 0.002468 -0.001777 1.10931 10.14790 9.24070 -0.002397 -0.002824 -0.002893 13.42357 12.14865 9.88048 0.002916 0.000737 -0.000011 3.58353 0.32157 11.50650 -0.001799 -0.002173 0.000564 4.74279 11.66545 11.01112 -0.003291 -0.003742 -0.001264 13.24567 3.37048 11.16715 -0.005383 0.005087 0.014584 11.51367 3.42936 9.38419 0.001956 0.004584 -0.002841 1.16827 4.97843 6.84544 0.000078 0.001591 -0.004115 2.91313 4.38201 8.49536 0.012388 -0.005290 -0.004332 11.81294 7.29408 3.67897 -0.000355 -0.003183 -0.001507 9.72974 8.40433 8.18764 -0.001452 0.000343 0.004922 7.78750 10.65193 2.45206 -0.000841 0.005956 -0.002485 6.36473 12.55111 1.73342 -0.004695 0.003366 -0.006587 7.87189 1.44555 4.99682 0.000068 0.002011 0.001602 9.30482 13.00804 5.72387 0.002075 -0.001273 -0.000346 4.02692 2.73066 3.04171 -0.000517 0.003392 0.014708 2.83370 3.46192 0.97122 0.004102 0.000292 0.002262 5.85357 1.52307 11.97998 -0.001424 -0.005333 -0.010681 7.06517 0.86358 0.61213 -0.006837 0.002498 0.000252 11.26422 6.60461 10.29762 0.013929 0.003628 0.013231 3.73465 2.86087 12.13839 0.000495 -0.003454 -0.003506 ----------------------------------------------------------------------------------- total drift: -0.004050 -0.013699 0.010704 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4443823402 eV energy without entropy= -1428.4913669137 energy(sigma->0) = -1428.46004386 d Force = 0.2554429E-03[ 0.195E-03, 0.316E-03] d Energy = 0.2704720E-03-0.150E-04 d Force = 0.2802151E+00[ 0.280E+00, 0.280E+00] d Ewald = 0.2802156E+00-0.505E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000270 1 .order -0.000255 -0.000316 -0.000195 (g-gl).g = 0.140E-02 g.g = 0.161E-02 gl.gl = 0.169E-02 g(Force) = 0.161E-02 g(Stress)= 0.000E+00 ortho =-0.309E-03 gamma = 0.82802 trial = 0.23312 opt step = 0.61037 (harmonic = 0.61037) maximal distance =0.00196521 next E = -1428.444525 (d E = -0.00041) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.9940899E-04 (-0.1418737E-01) number of electron 692.0000087 magnetization augmentation part 29.5147245 magnetization free energy = -0.142844429007E+04 energy without entropy= -0.142849126152E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2208979E-03 (-0.2949689E-03) number of electron 692.0000087 magnetization augmentation part 29.5146963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0071 1.0071 free energy = -0.142844451097E+04 energy without entropy= -0.142849156430E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.1673558E-04 (-0.8537035E-05) number of electron 692.0000087 magnetization augmentation part 29.5147060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 0.9678 2.0287 free energy = -0.142844449423E+04 energy without entropy= -0.142849153247E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.9938958E-06 (-0.4438255E-05) number of electron 692.0000087 magnetization augmentation part 29.5147060 magnetization free energy = -0.142844449523E+04 energy without entropy= -0.142849151839E+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 -57.1032 2 -55.1928 3 -55.2091 4 -57.1221 5 -55.0487 6 -55.2580 7 -55.2738 8 -55.1590 9 -57.1981 10 -57.2207 11 -55.3178 12 -54.4001 13 -54.2815 14 -55.8343 15 -54.3371 16 -54.4529 17 -55.6418 18 -54.2205 19 -54.3175 20 -55.3635 21 -54.3740 22 -54.2089 23 -57.3803 24 -55.4892 25 -55.4847 26 -57.4239 27 -55.3882 28 -55.4959 29 -55.4639 30 -55.3113 31 -57.3607 32 -57.4053 33 -55.2762 34 -54.0771 35 -54.0292 36 -55.3937 37 -53.8471 38 -54.1079 39 -55.5364 40 -54.1044 41 -54.2700 42 -55.2171 43 -54.2312 44 -54.0876 45 -57.2680 46 -55.2957 47 -55.3742 48 -57.2591 49 -55.2420 50 -55.4484 51 -55.2187 52 -55.1669 53 -56.9082 54 -57.4609 55 -55.3343 56 -54.1602 57 -54.2508 58 -55.6587 59 -54.1401 60 -54.2346 61 -55.9356 62 -54.3353 63 -54.5155 64 -55.3609 65 -54.6254 66 -54.4720 67 -57.1762 68 -55.3512 69 -55.3498 70 -57.2360 71 -55.1937 72 -55.2955 73 -55.3409 74 -55.2729 75 -57.2819 76 -57.1317 77 -55.2710 78 -54.1371 79 -54.1873 80 -55.7140 81 -54.0967 82 -54.1512 83 -56.4207 84 -54.9957 85 -54.9825 86 -56.0074 87 -55.1484 88 -54.5907 89 -57.8320 90 -55.5580 91 -55.5642 92 -57.6798 93 -55.3722 94 -55.3991 95 -55.3799 96 -55.3608 97 -57.3044 98 -57.2494 99 -55.3942 100 -54.4961 101 -54.3794 102 -55.8123 103 -54.2620 104 -54.4752 105 -55.4063 106 -53.7332 107 -53.8011 108 -53.6001 109 -53.9291 110 -53.9975 111 -70.2238 112 -70.5720 113 -70.8651 114 -70.8236 115 -70.6479 116 -70.5330 117 -70.5488 118 -70.6526 119 -71.1490 120 -70.7551 121 -77.2339 122 -75.7954 123 -75.7703 124 -75.9008 125 -75.9617 126 -76.8246 127 -76.0547 128 -76.1462 129 -76.1043 130 -76.1122 131 -77.2617 132 -76.0453 133 -75.8950 134 -75.4915 135 -75.7230 136 -77.1619 137 -75.8076 138 -75.9736 139 -75.9705 140 -75.8430 141 -77.0733 142 -76.6584 143 -76.4056 144 -76.0187 145 -75.9403 146 -37.9169 147 -38.0677 148 -37.5883 149 -37.5936 150 -37.7166 151 -37.7335 152 -37.4453 153 -37.4625 154 -37.7145 155 -37.6157 156 -38.3628 157 -38.1696 158 -37.2397 159 -37.3713 160 -36.9289 161 -37.2488 162 -37.2952 163 -37.3829 164 -37.5357 165 -37.3987 166 -38.2497 167 -38.0896 168 -37.1930 169 -37.6762 170 -37.3668 171 -37.3954 172 -37.5678 173 -37.6771 174 -37.9938 175 -37.8296 176 -38.1362 177 -38.2233 178 -37.2363 179 -37.6448 180 -37.3326 181 -37.1641 182 -37.8383 183 -38.0678 184 -38.1466 185 -37.7103 186 -38.2856 187 -38.3223 188 -37.6644 189 -37.6977 190 -37.5533 191 -37.7767 192 -36.8272 193 -37.0013 194 -37.2913 195 -37.5268 196 -39.8023 197 -36.7745 E-fermi : -0.3373 XC(G=0): -7.3942 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9492 2.00000 2 -22.6448 2.00000 3 -22.6352 2.00000 4 -22.5829 2.00000 5 -22.5812 2.00000 6 -22.5342 2.00000 7 -22.5072 2.00000 8 -22.4896 2.00000 9 -22.4251 2.00000 10 -22.3979 2.00000 11 -22.3558 2.00000 12 -22.3509 2.00000 13 -22.3108 2.00000 14 -22.2507 2.00000 15 -22.1777 2.00000 16 -22.0586 2.00000 17 -22.0440 2.00000 18 -21.9305 2.00000 19 -21.8825 2.00000 20 -21.8512 2.00000 21 -21.8403 2.00000 22 -21.8139 2.00000 23 -21.7575 2.00000 24 -21.6932 2.00000 25 -21.4509 2.00000 26 -20.2387 2.00000 27 -19.9091 2.00000 28 -19.8463 2.00000 29 -19.8337 2.00000 30 -19.7356 2.00000 31 -19.6980 2.00000 32 -19.6906 2.00000 33 -19.6536 2.00000 34 -19.6125 2.00000 35 -19.3327 2.00000 36 -18.1224 2.00000 37 -18.0567 2.00000 38 -17.9324 2.00000 39 -17.8902 2.00000 40 -17.7063 2.00000 41 -17.2434 2.00000 42 -17.0883 2.00000 43 -17.0725 2.00000 44 -16.9308 2.00000 45 -16.8603 2.00000 46 -16.8033 2.00000 47 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146 -8.0952 2.00000 147 -8.0615 2.00000 148 -8.0344 2.00000 149 -7.9676 2.00000 150 -7.8613 2.00000 151 -7.8180 2.00000 152 -7.8004 2.00000 153 -7.7512 2.00000 154 -7.7370 2.00000 155 -7.6702 2.00000 156 -7.6272 2.00000 157 -7.5839 2.00000 158 -7.5272 2.00000 159 -7.4833 2.00000 160 -7.3798 2.00000 161 -7.3438 2.00000 162 -7.2995 2.00000 163 -7.2547 2.00000 164 -7.1685 2.00000 165 -7.1492 2.00000 166 -7.1118 2.00000 167 -7.0950 2.00000 168 -7.0754 2.00000 169 -7.0687 2.00000 170 -7.0560 2.00000 171 -7.0050 2.00000 172 -6.9827 2.00000 173 -6.9702 2.00000 174 -6.9592 2.00000 175 -6.9195 2.00000 176 -6.8874 2.00000 177 -6.8676 2.00000 178 -6.8475 2.00000 179 -6.8092 2.00000 180 -6.7754 2.00000 181 -6.7658 2.00000 182 -6.7485 2.00000 183 -6.7003 2.00000 184 -6.6912 2.00000 185 -6.6421 2.00000 186 -6.6370 2.00000 187 -6.6129 2.00000 188 -6.5895 2.00000 189 -6.5381 2.00000 190 -6.5243 2.00000 191 -6.4716 2.00000 192 -6.4325 2.00000 193 -6.4110 2.00000 194 -6.3891 2.00000 195 -6.3513 2.00000 196 -6.3329 2.00000 197 -6.3292 2.00000 198 -6.3110 2.00000 199 -6.2905 2.00000 200 -6.2461 2.00000 201 -6.2268 2.00000 202 -6.1821 2.00000 203 -6.1461 2.00000 204 -6.1337 2.00000 205 -6.1017 2.00000 206 -6.0774 2.00000 207 -6.0644 2.00000 208 -6.0533 2.00000 209 -6.0055 2.00000 210 -5.9795 2.00000 211 -5.9614 2.00000 212 -5.9481 2.00000 213 -5.9057 2.00000 214 -5.8957 2.00000 215 -5.8715 2.00000 216 -5.8609 2.00000 217 -5.8453 2.00000 218 -5.8197 2.00000 219 -5.8081 2.00000 220 -5.7792 2.00000 221 -5.7518 2.00000 222 -5.7242 2.00000 223 -5.7061 2.00000 224 -5.6628 2.00000 225 -5.6430 2.00000 226 -5.6305 2.00000 227 -5.5918 2.00000 228 -5.5698 2.00000 229 -5.5282 2.00000 230 -5.5021 2.00000 231 -5.4878 2.00000 232 -5.4697 2.00000 233 -5.4616 2.00000 234 -5.4144 2.00000 235 -5.4044 2.00000 236 -5.3523 2.00000 237 -5.3241 2.00000 238 -5.3063 2.00000 239 -5.2761 2.00000 240 -5.2567 2.00000 241 -5.2356 2.00000 242 -5.2080 2.00000 243 -5.1864 2.00000 244 -5.1545 2.00000 245 -5.1303 2.00000 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0.00000 -------------------------------------------------------------------------------------------------------- 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 10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.485 17.929 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004 -0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004 -0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393 0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004 0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011 0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564 total augmentation occupancy for first ion, spin component: 1 9.120 -4.355 -0.450 -0.027 -0.317 -0.105 -0.003 -0.070 -4.355 2.231 0.284 0.049 0.243 0.067 0.002 0.046 -0.450 0.284 1.881 -0.203 0.249 0.203 -0.040 0.035 -0.027 0.049 -0.203 1.398 0.205 -0.040 0.119 0.027 -0.317 0.243 0.249 0.205 1.532 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.0616576 -14.1828630 -16.9433280 1.4378056 -1.2243255 4.1697822 in kB -12.5566526 -9.3428016 -11.1612268 0.9471383 -0.8065107 2.7467971 external PRESSURE = -11.0202270 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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without entropy= -1428.4915183926 energy(sigma->0) = -1428.46016961 d Force = 0.8312113E-04[-0.150E-03, 0.316E-03] d Energy = 0.1128854E-03-0.298E-04 d Force = 0.4535934E+00[ 0.454E+00, 0.454E+00] d Ewald = 0.4535938E+00-0.393E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1077203E-04 (-0.1459973E-02) number of electron 692.0000087 magnetization augmentation part 29.5147389 magnetization free energy = -0.142844448346E+04 energy without entropy= -0.142849152134E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2200604E-04 (-0.3033604E-04) number of electron 692.0000087 magnetization augmentation part 29.5147665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9966 0.9966 free energy = -0.142844450547E+04 energy without entropy= -0.142849152967E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.2442364E-05 (-0.7804562E-06) number of electron 692.0000087 magnetization augmentation part 29.5147665 magnetization free energy = -0.142844450302E+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 904.81754 904.81754 904.81754 Ewald -3849.34615 -23.25216 -3007.80513 -194.52480 2219.82997 1112.91862 Hartree 5957.74255 9572.19762 6491.31613 -326.11198 1129.15205 207.12695 E(xc) -2772.78867 -2774.80464 -2772.44456 1.04638 5.72683 4.86118 Local -10746.49637-18282.44427-12179.28572 548.91992 -3279.12016 -1240.20160 n-local -1260.15276 -1258.86286 -1258.37534 -8.23881 -0.04157 -5.03259 augment 137.01754 139.36831 140.76067 -0.40577 2.32476 0.18237 Kinetic 11610.14754 11708.79294 11664.09178 -19.25438 -79.09246 -75.67193 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.0587839 -14.1875078 -16.9246213 1.4305484 -1.2205880 4.1829961 in kB -12.5547596 -9.3458613 -11.1489040 0.9423577 -0.8040486 2.7555017 external PRESSURE = -11.0165083 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.483E+02 -.134E+02 -.770E+02 0.519E+02 0.145E+02 0.792E+02 -.356E+01 -.113E+01 -.225E+01 -.905E-04 0.336E-03 0.105E-02 -.545E+02 0.700E+02 -.968E+02 0.551E+02 -.707E+02 0.974E+02 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9.78424 3.38724 3.06697 -0.004424 0.000965 0.013604 8.84371 4.02796 2.25388 0.003026 -0.004885 -0.035094 7.76908 4.70921 2.83023 -0.010732 0.008967 -0.009702 7.62435 4.75542 4.21451 0.007075 -0.011065 0.007886 8.56290 4.10177 5.02643 0.005978 -0.000835 -0.021435 9.63238 3.41707 4.46142 -0.022020 0.010643 0.003062 5.38086 5.38387 5.36390 -0.003854 -0.005351 -0.001854 5.10560 6.52411 6.31192 0.009990 0.002997 -0.002349 6.21615 7.37670 6.30396 0.010219 0.016411 0.008402 7.16089 6.88795 5.27743 -0.007441 0.011671 0.009178 6.36724 8.45344 7.17500 -0.002709 -0.020910 -0.020255 5.30041 8.65781 8.03740 -0.002839 -0.002679 -0.003659 4.14529 7.87427 7.99676 -0.001346 -0.002208 -0.001833 4.01482 6.77523 7.14483 -0.007726 -0.002243 -0.000776 3.14632 8.49574 8.91145 0.006096 -0.006194 -0.009035 5.10540 9.75492 9.01380 -0.008823 0.000299 0.001118 3.04604 10.78563 9.98303 0.004034 0.002579 -0.000693 1.68514 10.94679 9.70073 0.004619 -0.012283 -0.004367 1.02071 12.11946 10.04722 -0.002983 -0.003404 0.000012 1.72782 13.19436 10.59264 -0.003505 0.008904 0.000919 3.05377 12.99187 10.98918 -0.001324 -0.002410 0.000279 3.70587 11.79084 10.71136 -0.007098 -0.005317 -0.002726 1.49907 3.64592 9.98940 0.037086 -0.004170 0.025784 0.09928 3.07105 10.15535 0.011716 0.000786 0.012331 12.56910 3.59366 9.17194 0.007286 -0.002965 0.006286 12.96300 4.29599 8.08452 -0.009930 0.005160 -0.013465 0.90023 4.51279 7.79371 -0.015635 -0.011822 -0.004137 1.86091 4.17245 8.68268 0.000929 0.005684 -0.012562 11.06842 5.85098 7.88152 -0.001238 0.013444 -0.009405 10.85958 6.98205 6.97343 0.004695 0.002252 -0.004943 11.50338 6.70406 5.75866 -0.002855 -0.006659 0.005909 12.29036 5.45824 5.93692 -0.009765 0.006285 0.001873 11.37985 7.53713 4.64991 -0.005804 0.013974 -0.017168 10.62507 8.68417 4.87434 0.006920 -0.003457 -0.004190 10.10397 9.00854 6.12876 -0.001017 0.008595 -0.005004 10.17919 8.16458 7.22369 0.000663 -0.021933 0.016733 9.33230 10.26039 6.01444 -0.012972 0.000635 0.018573 10.09850 9.67976 3.90449 0.003948 -0.014420 -0.004036 8.61671 11.70593 4.14107 0.007385 -0.004753 0.004388 7.81596 11.59303 3.00099 0.006234 -0.000653 0.010550 7.02476 12.66597 2.59186 -0.007991 0.003392 -0.014637 7.03861 0.38412 3.33508 -0.000055 0.007204 0.003529 7.88070 0.50806 4.44532 0.010291 -0.001061 0.006339 8.67144 12.91617 4.84400 -0.008332 -0.008618 -0.011124 5.58940 1.74108 1.94051 0.000973 0.004078 0.013380 4.40422 2.47312 2.05178 -0.013018 0.008035 -0.020317 3.75043 2.87641 0.88984 0.041045 -0.025693 0.000046 4.26210 2.54313 13.03511 0.007836 -0.007609 0.040791 5.44515 1.80893 12.94924 -0.019340 0.009994 -0.002779 6.12940 1.41508 0.69491 -0.003520 -0.002200 -0.015122 12.04727 6.86006 10.90870 -0.002834 -0.006446 -0.005692 3.40918 8.47711 1.82736 -0.001992 -0.007877 -0.011040 6.19854 2.15663 8.80218 -0.001041 -0.007452 0.001893 8.40379 7.46408 12.31035 -0.002411 -0.002155 -0.005393 13.41571 13.00473 4.34914 0.004706 -0.002526 0.002084 12.28284 1.05924 10.84853 -0.003759 0.005479 -0.003017 6.69277 5.63643 4.85677 0.003300 0.004381 0.009545 3.74928 9.65995 9.45283 -0.005666 -0.000329 -0.002225 12.03824 5.02065 7.28216 -0.000358 0.003478 -0.003481 9.31030 10.58542 4.65529 0.008668 -0.005196 0.006423 3.78050 11.10932 6.69486 -0.008575 -0.008534 0.004953 12.15804 4.85076 12.07835 0.002732 -0.005753 0.006987 12.52843 8.95037 10.00844 0.007514 -0.003289 0.004832 3.10104 6.23415 2.45287 -0.000162 0.008373 0.001658 3.33871 10.46804 0.58099 0.003352 -0.000277 0.005568 12.28047 11.47781 12.52585 0.012156 0.008755 -0.006832 7.75820 1.05559 10.17187 0.002128 -0.011257 0.008044 4.81897 3.83185 7.92746 0.004298 -0.000782 0.003151 9.75443 5.77173 13.24877 -0.000807 0.000241 -0.005629 6.48934 8.43717 11.34238 0.002368 0.011586 -0.006338 10.93365 2.76806 2.63016 0.012380 -0.003120 -0.002125 11.96644 11.27970 5.00072 0.002738 -0.004072 -0.004549 1.53368 1.25854 4.53568 0.001998 -0.002615 -0.006067 10.34353 13.33383 10.24632 0.001293 0.003977 0.002374 2.26851 3.72961 10.95390 -0.028324 -0.005832 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5.24152 2.19537 0.007289 -0.009530 0.010893 8.46205 4.15522 6.11252 -0.004028 0.000484 0.012658 10.37666 2.91769 5.08391 -0.004452 0.001797 -0.003741 7.24277 9.10233 7.18404 -0.002359 0.000380 0.000259 3.11737 6.16046 7.12729 0.005450 0.003247 -0.001279 1.10900 10.14796 9.24062 -0.000258 -0.000471 -0.001456 13.42341 12.14882 9.88027 0.004239 0.000515 0.000329 3.58338 0.32139 11.50671 -0.001726 -0.001301 0.000950 4.74249 11.66521 11.01152 -0.000285 -0.003928 -0.000663 13.24600 3.37074 11.16712 -0.001732 0.002738 0.005014 11.51371 3.42957 9.38436 0.000792 0.003995 -0.002039 1.16825 4.97801 6.84490 -0.000945 0.002394 -0.005883 2.91331 4.38144 8.49455 0.003504 -0.006596 -0.002446 11.81243 7.29422 3.67856 -0.003490 -0.001829 0.008016 9.72960 8.40394 8.18773 0.000915 -0.000098 -0.001075 7.78752 10.65217 2.45198 -0.001878 0.003625 -0.004159 6.36483 12.55153 1.73368 -0.005714 0.002885 -0.007990 7.87214 1.44555 4.99705 -0.000864 0.003276 0.001340 9.30499 13.00793 5.72376 0.004534 0.000289 0.004940 4.02732 2.73103 3.04181 -0.000638 0.003726 0.022293 2.83387 3.46219 0.97156 -0.005429 0.006008 0.005385 5.85307 1.52277 11.98018 0.000132 -0.006429 -0.012996 7.06510 0.86342 0.61206 -0.008157 0.003473 0.000570 11.26427 6.60408 10.29773 0.016602 0.004917 0.015460 3.73421 2.86053 12.13883 -0.008585 0.002243 -0.020045 ----------------------------------------------------------------------------------- total drift: 0.001195 -0.009822 0.007118 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4445030233 eV energy without entropy= -1428.4915322262 energy(sigma->0) = -1428.46017942 d Force = 0.1791378E-04[-0.122E-04, 0.481E-04] d Energy = 0.7797753E-05 0.101E-04 d Force =-0.1457949E+00[-0.146E+00,-0.146E+00] d Ewald =-0.1457950E+00 0.114E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2526836E-03 (-0.7404603E-02) number of electron 692.0000087 magnetization augmentation part 29.5144570 magnetization free energy = -0.142844475815E+04 energy without entropy= -0.142849175370E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1242373E-03 (-0.1606209E-03) number of electron 692.0000087 magnetization augmentation part 29.5144280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9442 0.9442 free energy = -0.142844488239E+04 energy without entropy= -0.142849192043E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 3) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) : 0.1022238E-04 (-0.4172929E-05) number of electron 692.0000087 magnetization augmentation part 29.5144160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 0.9773 1.9499 free energy = -0.142844487216E+04 energy without entropy= -0.142849187660E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4867470E-06 (-0.2297480E-05) number of electron 692.0000087 magnetization augmentation part 29.5144160 magnetization free energy = -0.142844487168E+04 energy without entropy= -0.142849186826E+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 -57.1041 2 -55.1930 3 -55.2089 4 -57.1230 5 -55.0489 6 -55.2582 7 -55.2737 8 -55.1595 9 -57.1974 10 -57.2200 11 -55.3179 12 -54.4002 13 -54.2815 14 -55.8339 15 -54.3368 16 -54.4529 17 -55.6418 18 -54.2208 19 -54.3175 20 -55.3636 21 -54.3741 22 -54.2090 23 -57.3802 24 -55.4899 25 -55.4849 26 -57.4243 27 -55.3884 28 -55.4965 29 -55.4639 30 -55.3116 31 -57.3607 32 -57.4049 33 -55.2763 34 -54.0774 35 -54.0294 36 -55.3935 37 -53.8474 38 -54.1081 39 -55.5359 40 -54.1039 41 -54.2695 42 -55.2167 43 -54.2308 44 -54.0872 45 -57.2680 46 -55.2955 47 -55.3741 48 -57.2590 49 -55.2415 50 -55.4481 51 -55.2185 52 -55.1666 53 -56.9077 54 -57.4601 55 -55.3340 56 -54.1597 57 -54.2507 58 -55.6582 59 -54.1398 60 -54.2343 61 -55.9355 62 -54.3357 63 -54.5157 64 -55.3612 65 -54.6256 66 -54.4721 67 -57.1762 68 -55.3515 69 -55.3496 70 -57.2362 71 -55.1935 72 -55.2958 73 -55.3411 74 -55.2730 75 -57.2823 76 -57.1318 77 -55.2714 78 -54.1374 79 -54.1878 80 -55.7143 81 -54.0971 82 -54.1515 83 -56.4202 84 -54.9942 85 -54.9817 86 -56.0070 87 -55.1474 88 -54.5897 89 -57.8320 90 -55.5586 91 -55.5651 92 -57.6797 93 -55.3727 94 -55.3993 95 -55.3809 96 -55.3614 97 -57.3048 98 -57.2496 99 -55.3942 100 -54.4963 101 -54.3797 102 -55.8128 103 -54.2624 104 -54.4754 105 -55.4063 106 -53.7327 107 -53.8005 108 -53.5998 109 -53.9286 110 -53.9971 111 -70.2262 112 -70.5709 113 -70.8650 114 -70.8234 115 -70.6476 116 -70.5319 117 -70.5487 118 -70.6535 119 -71.1488 120 -70.7545 121 -77.2328 122 -75.7957 123 -75.7704 124 -75.9010 125 -75.9604 126 -76.8240 127 -76.0532 128 -76.1467 129 -76.1050 130 -76.1109 131 -77.2596 132 -76.0453 133 -75.8951 134 -75.4914 135 -75.7274 136 -77.1619 137 -75.8081 138 -75.9733 139 -75.9704 140 -75.8421 141 -77.0743 142 -76.6579 143 -76.4047 144 -76.0201 145 -75.9406 146 -37.9154 147 -38.0673 148 -37.5877 149 -37.5946 150 -37.7175 151 -37.7334 152 -37.4454 153 -37.4639 154 -37.7154 155 -37.6159 156 -38.3626 157 -38.1696 158 -37.2395 159 -37.3715 160 -36.9295 161 -37.2489 162 -37.2954 163 -37.3830 164 -37.5365 165 -37.3993 166 -38.2490 167 -38.0892 168 -37.1935 169 -37.6756 170 -37.3691 171 -37.3975 172 -37.5713 173 -37.6802 174 -37.9920 175 -37.8288 176 -38.1354 177 -38.2245 178 -37.2367 179 -37.6454 180 -37.3329 181 -37.1638 182 -37.8362 183 -38.0669 184 -38.1448 185 -37.7087 186 -38.2866 187 -38.3234 188 -37.6641 189 -37.6986 190 -37.5536 191 -37.7750 192 -36.8246 193 -36.9963 194 -37.2893 195 -37.5271 196 -39.8074 197 -36.7710 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-0.009195 -0.002263 3.40914 8.47678 1.82741 -0.000816 -0.001153 -0.005932 6.19871 2.15672 8.80260 -0.002688 -0.006038 0.000279 8.40400 7.46444 12.31019 -0.001651 -0.005404 -0.004158 13.41606 13.00465 4.34912 0.000300 -0.004928 0.001733 12.28291 1.05940 10.84848 -0.005899 0.002821 -0.007453 6.69268 5.63651 4.85668 0.004577 0.001245 0.008510 3.74900 9.65982 9.45278 -0.002459 -0.000391 -0.002204 12.03812 5.02056 7.28192 -0.003583 0.006168 -0.002202 9.31038 10.58537 4.65551 0.004042 -0.001818 0.000732 3.78042 11.10936 6.69494 -0.000836 0.002225 0.006617 12.15790 4.85036 12.07887 0.004665 0.006365 0.001088 12.52867 8.94977 10.00849 0.003045 0.000154 0.000720 3.10083 6.23414 2.45336 -0.000977 0.004184 0.001445 3.33879 10.46764 0.58085 0.002623 -0.001521 0.005585 12.28100 11.47788 12.52547 0.005688 0.004895 0.002300 7.75806 1.05558 10.17268 -0.004136 0.002177 0.002932 4.81935 3.83183 7.92748 0.000381 0.001698 -0.000818 9.75454 5.77203 13.24880 0.002618 -0.001410 -0.002497 6.48971 8.43771 11.34200 0.007503 -0.000542 -0.004522 10.93358 2.76787 2.63007 0.000829 0.001672 -0.001445 11.96661 11.27966 5.00065 0.001461 -0.004801 -0.005367 1.53402 1.25835 4.53566 0.001406 -0.001370 -0.005552 10.34352 13.33411 10.24619 -0.000095 0.001678 0.002385 2.26877 3.72963 10.95322 -0.007950 -0.004159 -0.006380 1.23363 1.01552 10.79203 0.002468 -0.000624 0.001054 4.68099 4.43577 5.07482 -0.002653 -0.004998 -0.000455 8.15944 7.44546 4.84296 0.001671 -0.000598 -0.004417 2.00738 8.09514 9.12337 -0.000228 0.002218 0.001489 5.91644 10.59726 9.34996 -0.003371 0.000958 -0.001974 6.22028 1.46219 3.14015 -0.003271 0.007752 0.007799 10.51636 5.63846 8.95979 0.001748 -0.001884 -0.005453 13.03762 4.89944 5.15323 0.001311 -0.003143 0.003829 8.77783 10.87278 6.92440 -0.005126 0.006779 0.007523 10.24391 9.71131 2.69752 0.000120 -0.000524 -0.007382 1.34922 9.88321 11.84232 0.002250 0.002981 -0.000472 1.03714 5.25197 0.49366 -0.005111 -0.001922 0.002156 5.24590 10.34365 2.40189 0.004243 -0.003270 -0.008210 5.39775 11.61779 4.52830 -0.002425 -0.004925 -0.001523 2.19867 9.23772 6.16541 0.000618 0.005054 0.001308 2.05970 7.95180 4.04105 0.001171 0.007471 0.003341 6.49664 11.56606 6.68428 0.006950 -0.005631 -0.000073 7.52600 0.08338 7.69154 -0.002643 0.003831 0.001908 3.62082 1.73922 8.47147 0.001833 0.001305 0.002513 2.58629 13.16411 7.47125 -0.000293 0.001074 0.004768 5.38658 6.20647 9.62891 0.007747 -0.001970 0.002563 8.92993 3.31544 11.84284 -0.004836 0.001326 0.001301 10.29421 7.73341 0.78336 -0.004945 -0.001643 0.004469 12.04820 9.46029 0.82489 -0.000592 -0.003350 0.001327 10.17447 11.46968 10.91609 0.002645 -0.000651 -0.003783 8.42462 9.73412 10.84106 -0.001704 0.000062 -0.007019 1.27746 11.83370 0.06085 -0.000935 -0.000645 -0.003894 1.83967 12.51706 2.38195 -0.000626 -0.002866 0.000497 11.10735 13.07075 3.20175 0.001306 -0.000884 -0.001687 10.54634 12.29000 0.92656 0.003680 0.002441 -0.001879 1.49388 1.82743 7.56172 0.002787 -0.000797 0.002025 10.92957 12.23186 7.65078 -0.006051 -0.002591 0.000323 9.80882 1.10983 11.88887 -0.001233 0.001856 -0.004933 9.16494 1.87959 0.73039 0.002663 0.001245 -0.002203 13.28909 2.67120 1.66124 -0.003340 0.003525 0.003319 0.48822 1.85104 12.83451 -0.004007 0.001197 0.003162 8.98659 4.06234 1.17712 -0.003910 0.000328 -0.000970 7.05844 5.24144 2.19537 0.000190 -0.003915 0.005779 8.46196 4.15508 6.11228 -0.003945 0.001156 0.012317 10.37656 2.91768 5.08348 -0.006988 0.003260 -0.003596 7.24243 9.10240 7.18387 -0.003048 -0.000906 -0.000474 3.11727 6.16043 7.12687 0.002200 0.001031 -0.001037 1.10870 10.14801 9.24053 0.000930 -0.000770 -0.001301 13.42330 12.14899 9.88008 0.002596 0.000027 0.000044 3.58321 0.32119 11.50691 -0.001251 -0.000898 0.001373 4.74221 11.66494 11.01189 0.000050 -0.003772 -0.000816 13.24630 3.37102 11.16716 0.001794 0.000396 -0.002398 11.51375 3.42981 9.38449 0.001040 0.003142 -0.000479 1.16822 4.97764 6.84433 -0.003585 0.000855 -0.004316 2.91352 4.38082 8.49375 -0.004422 -0.006556 -0.003040 11.81190 7.29432 3.67826 -0.004095 -0.001400 0.009831 9.72947 8.40358 8.18781 0.001718 -0.001194 -0.002234 7.78751 10.65244 2.45185 -0.002209 0.002154 -0.004412 6.36485 12.55197 1.73383 -0.007678 0.001855 -0.011133 7.87237 1.44559 4.99729 -0.000766 0.003015 0.001339 9.30522 13.00783 5.72371 0.002045 0.000740 0.003038 4.02769 2.73143 3.04218 0.001887 0.002112 0.015862 2.83396 3.46252 0.97195 0.003961 -0.000409 0.005855 5.85260 1.52240 11.98021 -0.003036 -0.004434 -0.009043 7.06494 0.86330 0.61199 -0.006653 0.002604 -0.000741 11.26451 6.60363 10.29802 0.007129 0.002283 0.008231 3.73369 2.86023 12.13900 -0.006684 0.001302 -0.013337 ----------------------------------------------------------------------------------- total drift: -0.001767 -0.011797 0.011847 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4448716775 eV energy without entropy= -1428.4918682564 energy(sigma->0) = -1428.46053720 d Force = 0.3567410E-03[ 0.241E-03, 0.473E-03] d Energy = 0.3686542E-03-0.119E-04 d Force = 0.3986802E+00[ 0.399E+00, 0.399E+00] d Ewald = 0.3986805E+00-0.263E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000369 1 .order -0.000357 -0.000473 -0.000241 (g-gl).g = 0.156E-02 g.g = 0.180E-02 gl.gl = 0.161E-02 g(Force) = 0.180E-02 g(Stress)= 0.000E+00 ortho = 0.101E-03 gamma = 0.97144 trial = 0.24953 opt step = 0.50812 (harmonic = 0.50812) maximal distance =0.00165885 next E = -1428.444984 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4387419E-04 (-0.7935854E-02) number of electron 692.0000088 magnetization augmentation part 29.5140469 magnetization free energy = -0.142844491604E+04 energy without entropy= -0.142849185317E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1320957E-03 (-0.1710896E-03) number of electron 692.0000088 magnetization augmentation part 29.5140458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9615 0.9615 free energy = -0.142844504813E+04 energy without entropy= -0.142849204298E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 3) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.1000137E-04 (-0.4574749E-05) number of electron 692.0000088 magnetization augmentation part 29.5140289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 0.9653 1.9795 free energy = -0.142844503813E+04 energy without entropy= -0.142849198990E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.2685556E-06 (-0.2543356E-05) number of electron 692.0000088 magnetization augmentation part 29.5140289 magnetization free energy = -0.142844503840E+04 energy without entropy= -0.142849198077E+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 -57.1053 2 -55.1933 3 -55.2089 4 -57.1240 5 -55.0491 6 -55.2584 7 -55.2738 8 -55.1599 9 -57.1969 10 -57.2194 11 -55.3177 12 -54.4002 13 -54.2813 14 -55.8333 15 -54.3362 16 -54.4528 17 -55.6419 18 -54.2212 19 -54.3176 20 -55.3638 21 -54.3742 22 -54.2093 23 -57.3801 24 -55.4905 25 -55.4850 26 -57.4245 27 -55.3887 28 -55.4971 29 -55.4640 30 -55.3118 31 -57.3609 32 -57.4047 33 -55.2762 34 -54.0776 35 -54.0296 36 -55.3930 37 -53.8473 38 -54.1080 39 -55.5352 40 -54.1034 41 -54.2690 42 -55.2166 43 -54.2307 44 -54.0872 45 -57.2680 46 -55.2954 47 -55.3740 48 -57.2586 49 -55.2412 50 -55.4479 51 -55.2184 52 -55.1665 53 -56.9075 54 -57.4594 55 -55.3336 56 -54.1592 57 -54.2507 58 -55.6572 59 -54.1393 60 -54.2338 61 -55.9349 62 -54.3359 63 -54.5156 64 -55.3613 65 -54.6256 66 -54.4721 67 -57.1761 68 -55.3515 69 -55.3497 70 -57.2363 71 -55.1936 72 -55.2960 73 -55.3414 74 -55.2731 75 -57.2829 76 -57.1319 77 -55.2722 78 -54.1380 79 -54.1884 80 -55.7146 81 -54.0977 82 -54.1521 83 -56.4205 84 -54.9935 85 -54.9814 86 -56.0067 87 -55.1469 88 -54.5892 89 -57.8319 90 -55.5591 91 -55.5658 92 -57.6795 93 -55.3731 94 -55.3994 95 -55.3817 96 -55.3619 97 -57.3052 98 -57.2498 99 -55.3939 100 -54.4963 101 -54.3796 102 -55.8128 103 -54.2623 104 -54.4752 105 -55.4060 106 -53.7322 107 -53.8001 108 -53.5997 109 -53.9284 110 -53.9968 111 -70.2295 112 -70.5696 113 -70.8648 114 -70.8229 115 -70.6472 116 -70.5309 117 -70.5483 118 -70.6548 119 -71.1481 120 -70.7535 121 -77.2317 122 -75.7957 123 -75.7713 124 -75.9006 125 -75.9597 126 -76.8226 127 -76.0519 128 -76.1477 129 -76.1058 130 -76.1096 131 -77.2573 132 -76.0455 133 -75.8946 134 -75.4916 135 -75.7297 136 -77.1617 137 -75.8084 138 -75.9734 139 -75.9704 140 -75.8416 141 -77.0746 142 -76.6577 143 -76.4038 144 -76.0214 145 -75.9414 146 -37.9145 147 -38.0671 148 -37.5870 149 -37.5956 150 -37.7182 151 -37.7332 152 -37.4461 153 -37.4653 154 -37.7166 155 -37.6167 156 -38.3622 157 -38.1690 158 -37.2400 159 -37.3716 160 -36.9300 161 -37.2499 162 -37.2956 163 -37.3830 164 -37.5368 165 -37.4002 166 -38.2486 167 -38.0895 168 -37.1935 169 -37.6748 170 -37.3710 171 -37.3988 172 -37.5736 173 -37.6832 174 -37.9920 175 -37.8281 176 -38.1352 177 -38.2257 178 -37.2369 179 -37.6463 180 -37.3335 181 -37.1639 182 -37.8333 183 -38.0665 184 -38.1436 185 -37.7060 186 -38.2863 187 -38.3238 188 -37.6642 189 -37.6994 190 -37.5537 191 -37.7739 192 -36.8224 193 -36.9925 194 -37.2874 195 -37.5274 196 -39.8126 197 -36.7698 E-fermi : -0.3371 XC(G=0): -7.3942 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9467 2.00000 2 -22.6451 2.00000 3 -22.6303 2.00000 4 -22.5818 2.00000 5 -22.5735 2.00000 6 -22.5330 2.00000 7 -22.5082 2.00000 8 -22.4906 2.00000 9 -22.4210 2.00000 10 -22.3980 2.00000 11 -22.3546 2.00000 12 -22.3503 2.00000 13 -22.3094 2.00000 14 -22.2463 2.00000 15 -22.1786 2.00000 16 -22.0556 2.00000 17 -22.0422 2.00000 18 -21.9336 2.00000 19 -21.8825 2.00000 20 -21.8504 2.00000 21 -21.8375 2.00000 22 -21.8141 2.00000 23 -21.7577 2.00000 24 -21.6932 2.00000 25 -21.4687 2.00000 26 -20.2369 2.00000 27 -19.9080 2.00000 28 -19.8452 2.00000 29 -19.8328 2.00000 30 -19.7339 2.00000 31 -19.6961 2.00000 32 -19.6878 2.00000 33 -19.6533 2.00000 34 -19.6129 2.00000 35 -19.3387 2.00000 36 -18.1233 2.00000 37 -18.0575 2.00000 38 -17.9320 2.00000 39 -17.8908 2.00000 40 -17.7068 2.00000 41 -17.2423 2.00000 42 -17.0888 2.00000 43 -17.0729 2.00000 44 -16.9302 2.00000 45 -16.8600 2.00000 46 -16.8030 2.00000 47 -16.7241 2.00000 48 -16.6467 2.00000 49 -16.5499 2.00000 50 -16.3498 2.00000 51 -15.9775 2.00000 52 -15.9096 2.00000 53 -15.8163 2.00000 54 -15.7090 2.00000 55 -15.5779 2.00000 56 -15.3208 2.00000 57 -15.2328 2.00000 58 -15.2071 2.00000 59 -15.0291 2.00000 60 -14.9635 2.00000 61 -14.9476 2.00000 62 -14.7361 2.00000 63 -14.7044 2.00000 64 -14.6767 2.00000 65 -14.3788 2.00000 66 -14.2906 2.00000 67 -14.2459 2.00000 68 -14.1834 2.00000 69 -14.1508 2.00000 70 -14.1305 2.00000 71 -14.0431 2.00000 72 -13.9857 2.00000 73 -13.9427 2.00000 74 -13.9305 2.00000 75 -13.8827 2.00000 76 -13.8230 2.00000 77 -13.6651 2.00000 78 -13.5895 2.00000 79 -13.4464 2.00000 80 -13.3341 2.00000 81 -12.9961 2.00000 82 -12.8748 2.00000 83 -12.8432 2.00000 84 -12.7427 2.00000 85 -12.6138 2.00000 86 -12.5223 2.00000 87 -12.5075 2.00000 88 -12.4556 2.00000 89 -12.4019 2.00000 90 -12.2414 2.00000 91 -12.1303 2.00000 92 -11.9585 2.00000 93 -11.9235 2.00000 94 -11.6974 2.00000 95 -11.6603 2.00000 96 -11.5722 2.00000 97 -11.4177 2.00000 98 -11.4045 2.00000 99 -11.2721 2.00000 100 -11.1657 2.00000 101 -11.1260 2.00000 102 -11.0228 2.00000 103 -10.9958 2.00000 104 -10.9506 2.00000 105 -10.9342 2.00000 106 -10.8519 2.00000 107 -10.7887 2.00000 108 -10.6433 2.00000 109 -10.6083 2.00000 110 -10.5244 2.00000 111 -10.5002 2.00000 112 -10.4843 2.00000 113 -10.3744 2.00000 114 -10.3324 2.00000 115 -10.2917 2.00000 116 -10.2266 2.00000 117 -10.2177 2.00000 118 -10.1581 2.00000 119 -10.1336 2.00000 120 -10.0581 2.00000 121 -10.0056 2.00000 122 -9.9595 2.00000 123 -9.8720 2.00000 124 -9.7515 2.00000 125 -9.6654 2.00000 126 -9.5275 2.00000 127 -9.4228 2.00000 128 -9.3711 2.00000 129 -9.2815 2.00000 130 -9.1716 2.00000 131 -9.1317 2.00000 132 -9.0680 2.00000 133 -9.0568 2.00000 134 -8.9956 2.00000 135 -8.9039 2.00000 136 -8.8119 2.00000 137 -8.7706 2.00000 138 -8.7525 2.00000 139 -8.7399 2.00000 140 -8.6592 2.00000 141 -8.6497 2.00000 142 -8.4240 2.00000 143 -8.3566 2.00000 144 -8.3048 2.00000 145 -8.2368 2.00000 146 -8.0957 2.00000 147 -8.0620 2.00000 148 -8.0350 2.00000 149 -7.9674 2.00000 150 -7.8612 2.00000 151 -7.8173 2.00000 152 -7.8000 2.00000 153 -7.7507 2.00000 154 -7.7361 2.00000 155 -7.6698 2.00000 156 -7.6267 2.00000 157 -7.5834 2.00000 158 -7.5265 2.00000 159 -7.4828 2.00000 160 -7.3794 2.00000 161 -7.3438 2.00000 162 -7.2992 2.00000 163 -7.2543 2.00000 164 -7.1689 2.00000 165 -7.1492 2.00000 166 -7.1114 2.00000 167 -7.0946 2.00000 168 -7.0760 2.00000 169 -7.0691 2.00000 170 -7.0564 2.00000 171 -7.0049 2.00000 172 -6.9826 2.00000 173 -6.9700 2.00000 174 -6.9589 2.00000 175 -6.9192 2.00000 176 -6.8874 2.00000 177 -6.8674 2.00000 178 -6.8470 2.00000 179 -6.8090 2.00000 180 -6.7748 2.00000 181 -6.7657 2.00000 182 -6.7482 2.00000 183 -6.6997 2.00000 184 -6.6912 2.00000 185 -6.6417 2.00000 186 -6.6371 2.00000 187 -6.6131 2.00000 188 -6.5894 2.00000 189 -6.5379 2.00000 190 -6.5245 2.00000 191 -6.4719 2.00000 192 -6.4328 2.00000 193 -6.4113 2.00000 194 -6.3891 2.00000 195 -6.3513 2.00000 196 -6.3332 2.00000 197 -6.3291 2.00000 198 -6.3109 2.00000 199 -6.2907 2.00000 200 -6.2457 2.00000 201 -6.2265 2.00000 202 -6.1817 2.00000 203 -6.1461 2.00000 204 -6.1336 2.00000 205 -6.1012 2.00000 206 -6.0778 2.00000 207 -6.0644 2.00000 208 -6.0536 2.00000 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3850.16344 -24.46903 -3006.58306 -193.56121 2219.45574 1113.01658 Hartree 5957.36402 9571.26980 6491.84271 -325.65857 1128.92906 207.07934 E(xc) -2772.78652 -2774.80196 -2772.43402 1.04826 5.72589 4.86148 Local -10745.36964-18280.31750-12180.97421 547.56221 -3278.51308 -1240.17068 n-local -1260.13534 -1258.82887 -1258.35494 -8.24665 -0.03655 -5.04655 augment 137.01594 139.36233 140.75361 -0.40595 2.32685 0.18181 Kinetic 11610.24037 11708.77289 11663.94045 -19.27677 -79.07365 -75.66831 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.0170620 -14.1947901 -16.9919307 1.4613281 -1.1857382 4.2536668 in kB -12.5272758 -9.3506584 -11.1932434 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2013100E-03 (-0.7684239E-02) number of electron 692.0000089 magnetization augmentation part 29.5137902 magnetization free energy = -0.142844523944E+04 energy without entropy= -0.142849215333E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1259543E-03 (-0.1651662E-03) number of electron 692.0000089 magnetization augmentation part 29.5140409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9305 0.9305 free energy = -0.142844536540E+04 energy without entropy= -0.142849231549E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 3) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.1120492E-04 (-0.4652447E-05) number of electron 692.0000089 magnetization augmentation part 29.5139830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4519 0.9495 1.9544 free energy = -0.142844535419E+04 energy without entropy= -0.142849229507E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 4) 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0.027 -0.317 0.243 0.249 0.205 1.532 0.035 0.027 0.131 -0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006 -0.003 0.002 -0.040 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 904.81754 904.81754 904.81754 Ewald -3850.88281 -25.00425 -3005.64436 -193.49318 2219.33292 1112.71879 Hartree 5957.17481 9570.89114 6492.12073 -325.51901 1128.96540 206.99819 E(xc) -2772.78773 -2774.80154 -2772.42869 1.04826 5.72533 4.86071 Local -10744.57044-18279.40473-12182.08293 547.31797 -3278.45614 -1239.83996 n-local -1260.13022 -1258.84013 -1258.33794 -8.24827 -0.03111 -5.04413 augment 137.01860 139.36073 140.75003 -0.40525 2.32740 0.18222 Kinetic 11610.34732 11708.80916 11663.76042 -19.26235 -79.07078 -75.64032 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.0129299 -14.1720795 -17.0451979 1.4381794 -1.2069789 4.2355044 in kB -12.5245538 -9.3356980 -11.2283325 0.9473845 -0.7950838 2.7900909 external PRESSURE = -11.0295281 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 length of vectors 13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.58610 5.96899 11.82850 0.012733 0.005743 0.008068 0.28746 6.66530 12.41864 -0.003984 -0.006312 0.002907 0.37801 7.93543 11.83147 -0.003602 -0.009658 0.003866 12.76687 8.04900 10.80218 0.012403 0.006303 0.001913 1.30737 8.87751 12.25654 -0.005886 -0.001267 -0.004946 2.12498 8.46485 13.30150 -0.002288 -0.010302 -0.001545 2.04846 7.18504 0.46687 -0.006037 -0.002819 0.001290 1.13304 6.23421 0.03262 -0.013311 -0.005698 -0.006786 2.90270 7.15868 1.68105 0.006466 0.007251 0.007413 3.02692 9.29606 0.72942 0.006332 -0.001197 0.007154 3.66406 9.06238 3.09839 0.001328 0.001382 -0.002944 4.60286 10.08234 3.23932 0.000098 -0.002732 -0.004957 4.68434 10.80161 4.43273 -0.002313 -0.001215 -0.002695 3.82074 10.47879 5.47714 -0.002331 0.001327 0.012546 2.88395 9.44624 5.34343 -0.004520 -0.000434 -0.003977 2.80543 8.73857 4.15839 0.001948 0.000777 -0.005794 4.46836 12.27979 6.99482 -0.000708 -0.004081 0.001093 5.85700 12.37541 7.02846 -0.005352 -0.002944 -0.000627 6.44266 0.03213 7.60157 -0.005194 0.001718 0.000927 5.63539 1.04435 8.12273 0.005853 0.002682 0.007313 4.24242 0.95437 8.04755 0.004977 0.002030 -0.000204 3.66432 13.30466 7.47984 0.004496 -0.000027 -0.000764 7.18462 2.07186 9.82176 -0.009791 0.004387 -0.005017 7.30308 3.44402 10.38638 -0.000417 0.007935 0.008138 6.35032 4.25713 9.76473 -0.000600 -0.001957 -0.002430 5.67025 3.45755 8.72412 -0.003085 -0.000628 0.000941 6.14382 5.58899 10.10985 0.000844 0.004910 -0.000863 7.01039 6.07429 11.08067 -0.003120 -0.001648 -0.002221 7.98494 5.26972 11.67715 0.000310 0.008281 0.001250 8.15519 3.92350 11.37525 0.000712 -0.001364 0.001192 8.83770 6.12855 12.52637 0.000514 0.003022 -0.000692 7.20269 7.46953 11.55732 0.007081 0.000220 0.000071 9.27190 8.58249 12.48066 -0.003372 -0.005944 -0.001187 10.27650 8.53160 0.04911 0.003124 0.001727 0.003686 11.27340 9.49701 0.06112 0.002834 0.005897 0.001930 11.24922 10.53713 12.53934 0.005883 0.005207 -0.002489 10.21538 10.63164 11.60825 0.005728 -0.001411 -0.001430 9.22785 9.65259 11.57275 0.003510 0.002281 -0.002666 12.61129 11.97472 0.37680 0.003082 -0.000123 -0.001276 0.48015 12.09671 0.75479 -0.001696 -0.003085 -0.002001 0.79832 12.48938 2.06067 0.001362 0.000279 0.000788 13.23828 12.79169 2.95079 -0.002976 0.005274 -0.002615 11.90473 12.77617 2.51901 -0.000902 -0.000940 0.000828 11.58594 12.35432 1.24514 0.008464 -0.002926 -0.001052 12.57679 12.31262 5.24165 -0.002436 -0.002290 0.002575 12.62369 13.03237 6.51937 0.001243 0.005033 -0.001358 0.21002 0.47824 6.45673 -0.001903 -0.000374 0.003750 0.70117 0.52481 5.03538 0.002251 -0.002103 0.002848 0.62693 1.16981 7.59080 0.003159 0.001837 0.002207 13.32287 0.97119 8.73698 -0.001247 0.002688 0.000388 12.15548 0.21292 8.70841 0.007958 0.001976 -0.000946 11.79346 12.89857 7.62036 -0.003698 -0.005275 -0.002652 11.45644 0.32166 10.00047 -0.001314 0.002793 -0.000892 0.05026 1.49769 10.15186 0.002853 -0.004751 -0.008473 11.92515 1.47467 12.16469 -0.001811 -0.000926 0.000746 10.57593 1.48285 12.56423 -0.008463 -0.001668 -0.002359 10.21167 1.92340 0.43162 0.001372 0.003568 0.003102 11.18358 2.38980 1.31811 -0.000524 0.001560 0.004586 12.52885 2.35642 0.94417 -0.006791 0.001348 -0.003770 12.90088 1.89028 13.08996 -0.005865 -0.000496 0.001630 9.78331 3.38722 3.06673 0.005200 -0.001856 -0.012546 8.84298 4.02795 2.25285 0.003058 -0.006133 0.006465 7.76856 4.70953 2.82978 0.009792 -0.009439 -0.000925 7.62418 4.75532 4.21424 -0.007361 0.009035 -0.005740 8.56265 4.10198 5.02570 -0.006575 0.001556 0.009302 9.63137 3.41727 4.46095 0.005247 -0.003892 -0.009374 5.38049 5.38375 5.36331 0.000674 -0.003575 0.001379 5.10550 6.52400 6.31160 -0.001358 -0.000342 -0.003224 6.21605 7.37675 6.30372 -0.005736 -0.002153 -0.003147 7.16027 6.88854 5.27716 0.007100 -0.002997 -0.000096 6.36652 8.45304 7.17411 -0.002377 0.009913 0.009932 5.29957 8.65756 8.03681 -0.000730 0.003326 0.000666 4.14455 7.87393 7.99630 0.001754 -0.000464 -0.003978 4.01428 6.77501 7.14409 0.004736 0.001027 -0.002317 3.14568 8.49507 8.91106 0.002018 0.001668 -0.002870 5.10426 9.75498 9.01364 0.003873 -0.010011 -0.009925 3.04564 10.78524 9.98309 -0.007049 -0.000783 -0.002699 1.68477 10.94646 9.70060 -0.003687 0.001418 -0.002109 1.02028 12.11938 10.04702 0.005923 0.000953 0.001530 1.72738 13.19451 10.59270 -0.001267 0.001050 0.000488 3.05323 12.99140 10.98962 -0.004954 -0.000024 -0.000544 3.70515 11.79019 10.71187 -0.001100 -0.000811 -0.000570 1.50050 3.64539 9.98814 -0.004512 0.001595 -0.008110 0.10039 3.07127 10.15522 -0.004666 0.003228 0.008802 12.56945 3.59375 9.17213 0.002841 0.004240 -0.004807 12.96230 4.29563 8.08374 -0.002229 -0.000580 -0.005501 0.89937 4.51147 7.79201 0.007508 -0.002418 -0.006011 1.86091 4.17165 8.68049 0.006285 -0.002521 -0.003649 11.06786 5.85086 7.88089 0.007006 -0.008413 -0.004148 10.85946 6.98167 6.97301 0.001347 0.000742 -0.002483 11.50283 6.70385 5.75813 0.001986 -0.002260 -0.010651 12.28982 5.45795 5.93606 -0.003075 -0.000838 0.001819 11.37891 7.53736 4.64930 0.001520 -0.005350 0.001011 10.62471 8.68424 4.87428 0.001525 -0.002707 0.006545 10.10376 9.00834 6.12905 -0.006059 -0.001682 0.006182 10.17889 8.16358 7.22391 -0.003225 0.005846 -0.002522 9.33146 10.25994 6.01519 -0.000648 0.007705 0.007812 10.09831 9.67934 3.90450 -0.001829 0.005010 -0.005475 8.61676 11.70578 4.14144 0.001422 -0.006951 0.000266 7.81574 11.59341 3.00147 0.000523 0.004786 -0.000058 7.02470 12.66685 2.59205 0.001040 0.002695 0.000846 7.03877 0.38506 3.33565 0.001105 0.001220 0.001901 7.88103 0.50836 4.44595 0.003900 -0.003469 -0.000633 8.67118 12.91595 4.84420 0.007482 -0.001963 0.004675 5.58988 1.74129 1.94099 -0.004790 0.009843 -0.000836 4.40481 2.47363 2.05238 -0.002461 0.002312 0.015754 3.75113 2.87623 0.89101 -0.015226 0.009321 0.002704 4.26102 2.54259 13.03646 -0.002267 0.001020 -0.018043 5.44360 1.80858 12.94948 0.009550 -0.008763 -0.007257 6.12889 1.41473 0.69472 -0.008694 0.003871 0.001569 12.04702 6.85876 10.90928 0.003628 -0.008127 0.004672 3.40907 8.47621 1.82751 0.001642 0.007036 0.007502 6.19899 2.15683 8.80341 0.000861 0.001937 0.004007 8.40440 7.46503 12.30983 0.002474 -0.000703 -0.000918 13.41670 13.00438 4.34909 -0.004631 -0.004250 0.002055 12.28294 1.05971 10.84822 -0.003551 0.001875 -0.008339 6.69258 5.63665 4.85661 0.001965 -0.002819 0.005235 3.74845 9.65956 9.45265 0.001447 -0.001557 -0.003022 12.03779 5.02051 7.28143 -0.002889 0.002308 -0.001174 9.31053 10.58530 4.65587 -0.000846 -0.003383 -0.002356 3.78037 11.10964 6.69522 0.009190 0.012745 0.004543 12.15774 4.84983 12.07983 -0.005438 -0.009619 0.001460 12.52911 8.94863 10.00852 -0.000805 -0.007106 0.003152 3.10037 6.23411 2.45437 -0.003080 -0.001705 0.003166 3.33899 10.46681 0.58065 0.004388 0.004250 0.002856 12.28207 11.47806 12.52485 -0.003214 -0.002775 0.006896 7.75762 1.05579 10.17427 0.004066 -0.010663 0.008606 4.82005 3.83186 7.92746 0.008894 0.001078 0.006032 9.75484 5.77257 13.24886 -0.002605 0.002640 -0.005796 6.49063 8.43859 11.34121 -0.000306 0.007976 -0.006844 10.93328 2.76759 2.62988 -0.011502 0.005649 -0.001416 11.96695 11.27951 5.00042 0.002547 0.001834 -0.001853 1.53471 1.25797 4.53557 0.002868 0.001559 -0.002915 10.34346 13.33465 10.24595 0.003237 0.002142 -0.000474 2.26947 3.72963 10.95212 0.003210 -0.002522 -0.002682 1.23356 1.01580 10.79212 0.006161 -0.007818 0.000463 4.68075 4.43560 5.07439 0.002422 0.001721 0.000921 8.15912 7.44568 4.84269 0.000558 0.001198 -0.003823 2.00704 8.09482 9.12346 -0.006187 -0.002118 0.001026 5.91574 10.59730 9.34974 -0.002522 0.002508 -0.001296 6.22074 1.46327 3.14053 0.003895 -0.002532 0.004454 10.51599 5.63760 8.95918 -0.001057 0.002928 -0.000744 13.03721 4.89893 5.15278 -0.000867 -0.000705 0.003096 8.77743 10.87310 6.92473 0.001103 -0.005328 -0.002560 10.24386 9.71150 2.69741 -0.001655 -0.002884 0.006322 1.34931 9.88227 11.84221 0.003160 -0.003519 0.003152 1.03640 5.25153 0.49513 -0.002589 0.003462 0.001136 5.24644 10.34320 2.40213 0.003148 -0.002643 -0.007475 5.39800 11.61767 4.52831 0.001132 -0.001251 -0.000944 2.19847 9.23909 6.16542 -0.004053 0.004219 0.007926 2.05929 7.95278 4.04127 0.000176 0.008032 0.005570 6.49716 11.56635 6.68465 0.004831 -0.001375 0.001288 7.52626 0.08365 7.69226 0.003852 0.004447 0.003750 3.62141 1.73946 8.47211 -0.001981 0.004219 0.005279 2.58668 13.16440 7.47160 0.000068 0.001650 0.004836 5.38719 6.20663 9.62839 0.005837 0.000152 0.001318 8.92940 3.31600 11.84420 -0.002216 0.000463 0.003171 10.29372 7.73449 0.78397 -0.005027 -0.000802 0.002890 12.04811 9.46089 0.82526 0.001636 -0.003484 0.004158 10.17611 11.46948 10.91527 0.002544 0.000622 -0.005074 8.42611 9.73392 10.83976 -0.000027 -0.000211 -0.004948 1.27773 11.83330 0.06056 0.000915 -0.000610 -0.003237 1.83990 12.51641 2.38179 0.004889 -0.002213 0.002377 11.10782 13.07077 3.20126 -0.000978 0.000848 0.001596 10.54683 12.29020 0.92595 0.003433 0.003021 0.000048 1.49442 1.82720 7.56152 -0.001218 -0.003763 0.002235 10.92936 12.23252 7.65048 -0.002770 0.000460 0.000687 9.80886 1.10982 11.88847 -0.003996 -0.000356 -0.010048 9.16446 1.87945 0.72993 0.005111 0.000331 -0.005985 13.28820 2.67160 1.66136 0.001663 0.004428 0.006400 0.48784 1.85085 12.83482 0.005973 0.001344 0.000500 8.98604 4.06226 1.17681 -0.002234 0.000602 -0.013873 7.05825 5.24132 2.19536 -0.008134 0.002973 -0.000883 8.46172 4.15483 6.11199 -0.003841 0.002449 0.007325 10.37623 2.91772 5.08257 -0.006256 0.002124 0.000879 7.24171 9.10251 7.18353 -0.003307 -0.001734 -0.001126 3.11705 6.16035 7.12604 -0.000839 -0.001596 -0.000972 1.10815 10.14809 9.24032 0.001875 -0.002640 -0.001777 13.42310 12.14931 9.87970 0.002682 -0.001818 -0.000221 3.58287 0.32080 11.50734 -0.001209 -0.002519 0.001048 4.74165 11.66435 11.01261 -0.002157 -0.003446 -0.001778 13.24696 3.37154 11.16709 0.004374 -0.000686 -0.001525 11.51385 3.43032 9.38478 0.006405 0.002427 0.001643 1.16807 4.97691 6.84315 -0.008603 -0.003452 0.000937 2.91375 4.37951 8.49212 -0.005659 -0.003540 -0.006868 11.81078 7.29452 3.67786 -0.000233 -0.003612 0.002106 9.72927 8.40281 8.18791 0.000269 -0.001121 0.000832 7.78746 10.65297 2.45152 -0.002503 0.005012 -0.001109 6.36475 12.55284 1.73392 -0.005625 0.000787 -0.009442 7.87281 1.44570 4.99778 0.000061 0.004548 0.003283 9.30565 13.00766 5.72364 -0.002476 0.000185 -0.000952 4.02849 2.73223 3.04304 0.004761 0.000296 0.005700 2.83433 3.46307 0.97282 0.014209 -0.007831 0.005440 5.85158 1.52165 11.98021 -0.008788 -0.001007 -0.003203 7.06454 0.86310 0.61183 -0.006841 0.002761 -0.003064 11.26495 6.60274 10.29860 -0.011463 -0.003303 -0.005661 3.73260 2.85965 12.13925 0.002703 -0.003928 0.009488 ----------------------------------------------------------------------------------- total drift: 0.006229 -0.017293 0.006898 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4453537285 eV energy without entropy= -1428.4922851969 energy(sigma->0) = -1428.46099755 d Force = 0.2912356E-03[ 0.163E-03, 0.419E-03] d Energy = 0.3153272E-03-0.241E-04 d Force = 0.3159154E+00[ 0.316E+00, 0.316E+00] d Ewald = 0.3159151E+00 0.372E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000315 1 .order -0.000291 -0.000419 -0.000163 (g-gl).g = 0.139E-02 g.g = 0.130E-02 gl.gl = 0.180E-02 g(Force) = 0.130E-02 g(Stress)= 0.000E+00 ortho = 0.117E-03 gamma = 0.77617 trial = 0.30125 opt step = 0.49367 (harmonic = 0.49367) maximal distance =0.00130874 next E = -1428.445382 (d E = -0.00034) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation 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 1.453 0.093 2.244 2 0.700 1.506 0.037 2.243 3 0.700 1.498 0.037 2.235 4 0.696 1.442 0.092 2.230 5 0.699 1.492 0.033 2.223 6 0.699 1.508 0.038 2.245 7 0.699 1.506 0.037 2.243 8 0.696 1.489 0.033 2.218 9 0.698 1.443 0.091 2.231 10 0.699 1.442 0.090 2.231 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 2.201 15 0.695 1.510 0.032 2.238 16 0.696 1.499 0.033 2.229 17 0.688 1.459 0.055 2.202 18 0.696 1.504 0.032 2.232 19 0.695 1.494 0.032 2.222 20 0.683 1.489 0.046 2.218 21 0.697 1.502 0.033 2.233 22 0.699 1.514 0.033 2.246 23 0.698 1.445 0.091 2.234 24 0.700 1.506 0.038 2.243 25 0.700 1.511 0.038 2.249 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 0.696 1.443 0.090 2.230 33 0.683 1.480 0.046 2.209 34 0.697 1.503 0.033 2.233 35 0.697 1.510 0.033 2.240 36 0.689 1.453 0.054 2.197 37 0.698 1.506 0.032 2.236 38 0.694 1.496 0.032 2.222 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 2.243 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 2.220 49 0.695 1.491 0.033 2.219 50 0.698 1.494 0.037 2.229 51 0.703 1.519 0.039 2.261 52 0.697 1.496 0.033 2.226 53 0.696 1.459 0.093 2.247 54 0.657 1.365 0.059 2.081 55 0.680 1.472 0.045 2.198 56 0.695 1.497 0.032 2.223 57 0.693 1.506 0.032 2.232 58 0.686 1.451 0.054 2.192 59 0.695 1.501 0.032 2.228 60 0.694 1.494 0.032 2.221 61 0.686 1.447 0.055 2.188 62 0.693 1.506 0.031 2.230 63 0.697 1.488 0.033 2.218 64 0.680 1.483 0.046 2.209 65 0.696 1.493 0.033 2.222 66 0.694 1.504 0.032 2.230 67 0.695 1.432 0.090 2.218 68 0.697 1.492 0.036 2.226 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 1.506 0.037 2.241 74 0.695 1.484 0.033 2.211 75 0.695 1.437 0.089 2.222 76 0.697 1.443 0.091 2.232 77 0.681 1.478 0.045 2.204 78 0.697 1.503 0.033 2.232 79 0.695 1.510 0.033 2.238 80 0.685 1.445 0.053 2.183 81 0.695 1.502 0.032 2.228 82 0.695 1.490 0.032 2.217 83 0.703 1.435 0.076 2.214 84 0.674 1.494 0.031 2.200 85 0.696 1.478 0.031 2.205 86 0.683 1.483 0.047 2.213 87 0.702 1.480 0.033 2.215 88 0.704 1.502 0.031 2.237 89 0.700 1.444 0.090 2.234 90 0.700 1.519 0.039 2.257 91 0.698 1.505 0.037 2.240 92 0.698 1.435 0.090 2.223 93 0.695 1.487 0.033 2.214 94 0.701 1.502 0.037 2.240 95 0.703 1.513 0.038 2.254 96 0.697 1.496 0.033 2.226 97 0.698 1.450 0.091 2.240 98 0.699 1.443 0.092 2.233 99 0.682 1.493 0.047 2.222 100 0.695 1.493 0.033 2.221 101 0.692 1.506 0.032 2.229 102 0.687 1.455 0.057 2.199 103 0.698 1.511 0.032 2.240 104 0.696 1.501 0.033 2.231 105 0.688 1.453 0.055 2.196 106 0.697 1.502 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 2.234 111 0.973 2.267 0.027 3.267 112 0.967 2.229 0.032 3.228 113 0.966 2.236 0.032 3.234 114 0.965 2.226 0.031 3.222 115 0.966 2.232 0.032 3.230 116 0.961 2.218 0.030 3.209 117 0.965 2.233 0.032 3.229 118 0.964 2.219 0.031 3.214 119 0.966 2.227 0.031 3.224 120 0.966 2.244 0.033 3.243 121 1.244 2.932 0.022 4.198 122 1.277 2.880 0.023 4.180 123 1.276 2.877 0.023 4.176 124 1.279 2.871 0.024 4.174 125 1.278 2.875 0.024 4.177 126 1.248 2.911 0.021 4.180 127 1.282 2.869 0.025 4.175 128 1.278 2.883 0.024 4.184 129 1.280 2.877 0.024 4.181 130 1.279 2.874 0.024 4.176 131 1.245 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 4.167 136 1.251 2.902 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 4.179 140 1.281 2.875 0.024 4.180 141 1.247 2.926 0.022 4.196 142 1.274 2.889 0.023 4.185 143 1.281 2.869 0.024 4.174 144 1.276 2.879 0.023 4.178 145 1.280 2.880 0.024 4.184 146 0.162 0.002 0.000 0.165 147 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 0.167 151 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 0.163 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 0.165 167 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 0.161 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 0.165 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 0.153 0.004 0.000 0.157 197 0.164 0.002 0.000 0.166 -------------------------------------------------- tot 126.36 257.80 6.08 390.25 total amount of memory used by VASP MPI-rank0 226428. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25841. kBytes fftplans : 24743. kBytes grid : 63739. kBytes one-center: 605. kBytes wavefun : 81500. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 9608.444 User time (sec): 7223.002 System time (sec): 2385.442 Elapsed time (sec): 9665.211 Maximum memory used (kb): 601352. Average memory used (kb): N/A Minor page faults: 1925795 Major page faults: 0 Voluntary context switches: 170422