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 1.50 4 0.948 0.600 0.806- 123 1.22 111 1.39 3 1.50 5 0.097 0.661 0.915- 146 1.08 3 1.39 6 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 1.49 8 0.084 0.464 0.001- 147 1.09 7 1.39 2 1.39 9 0.215 0.532 0.124- 124 1.22 112 1.41 7 1.49 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 1.09 11 1.39 13 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- 121 1.39 22 1.39 18 1.39 18 0.435 0.918 0.523- 152 1.08 19 1.39 17 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 1.08 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 1.21 113 1.42 24 1.48 24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.48 25 0.471 0.315 0.728- 27 1.39 24 1.40 26 1.48 26 0.420 0.256 0.651- 128 1.22 113 1.40 25 1.48 27 0.455 0.414 0.754- 156 1.09 25 1.39 28 1.39 28 0.520 0.450 0.826- 27 1.39 29 1.39 32 1.48 29 0.593 0.390 0.869- 30 1.38 28 1.39 31 1.48 30 0.606 0.290 0.846- 157 1.09 29 1.38 24 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 1.48 33 0.688 0.636 0.932- 34 1.40 38 1.40 114 1.42 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 1.39 126 1.39 37 1.39 37 0.756 0.790 0.870- 160 1.08 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 1.39 44 1.40 40 1.40 40 0.033 0.899 0.059- 162 1.09 39 1.40 41 1.40 41 0.057 0.928 0.156- 163 1.09 42 1.40 40 1.40 42 0.981 0.950 0.222- 41 1.40 43 1.40 115 1.43 43 0.881 0.948 0.191- 164 1.09 44 1.38 42 1.40 44 0.858 0.917 0.096- 165 1.09 43 1.38 39 1.40 45 0.932 0.914 0.393- 132 1.22 115 1.41 46 1.47 46 0.936 0.967 0.488- 52 1.39 47 1.40 45 1.47 47 0.014 0.036 0.483- 49 1.39 46 1.40 48 1.51 48 0.050 0.040 0.377- 133 1.22 115 1.42 47 1.51 49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.40 50 0.989 0.072 0.652- 51 1.39 49 1.40 54 1.52 51 0.902 0.015 0.651- 52 1.39 50 1.39 53 1.47 52 0.875 0.957 0.570- 167 1.09 46 1.39 51 1.39 53 0.851 0.023 0.747- 134 1.23 116 1.39 51 1.47 54 0.004 0.111 0.757- 136 1.43 116 1.49 50 1.52 84 1.57 55 0.885 0.109 0.907- 60 1.41 56 1.41 116 1.43 56 0.785 0.110 0.937- 168 1.09 57 1.39 55 1.41 57 0.758 0.143 0.031- 169 1.09 56 1.39 58 1.39 58 0.830 0.178 0.097- 131 1.39 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 1.41 61 0.727 0.251 0.227- 131 1.38 62 1.40 66 1.40 62 0.656 0.299 0.168- 172 1.09 63 1.40 61 1.40 63 0.577 0.350 0.212- 173 1.09 64 1.39 62 1.40 64 0.567 0.353 0.315- 63 1.39 65 1.40 117 1.43 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 1.50 68 0.381 0.484 0.472- 74 1.40 69 1.40 67 1.50 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 1.39 69 1.39 72 0.395 0.643 0.599- 71 1.39 73 1.39 76 1.48 73 0.309 0.585 0.596- 74 1.39 72 1.39 75 1.49 74 0.300 0.503 0.533- 177 1.09 73 1.39 68 1.40 75 0.235 0.631 0.664- 139 1.23 118 1.41 73 1.49 76 0.381 0.724 0.672- 140 1.21 118 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 1.08 79 1.39 77 1.40 79 0.076 0.899 0.750- 179 1.08 78 1.39 80 1.39 80 0.129 0.979 0.790- 136 1.39 79 1.39 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 1.24 88 1.45 84 1.52 84 0.007 0.228 0.758- 182 1.10 85 1.50 83 1.52 54 1.57 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 1.38 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 1.44 91 1.48 93 0.846 0.560 0.348- 186 1.09 94 1.39 91 1.39 94 0.789 0.645 0.364- 93 1.39 95 1.40 98 1.48 95 0.751 0.669 0.457- 96 1.38 94 1.40 97 1.47 96 0.756 0.607 0.539- 187 1.09 90 1.38 95 1.38 97 0.693 0.762 0.448- 144 1.23 120 1.40 95 1.47 98 0.750 0.718 0.291- 145 1.22 120 1.41 94 1.48 99 0.640 0.868 0.308- 104 1.40 100 1.40 120 1.41 100 0.581 0.860 0.223- 188 1.09 101 1.39 99 1.40 101 0.522 0.939 0.192- 189 1.09 100 1.39 102 1.40 102 0.522 0.027 0.248- 141 1.36 101 1.40 103 1.40 103 0.584 0.037 0.330- 190 1.08 104 1.38 102 1.40 104 0.643 0.958 0.360- 191 1.09 103 1.38 99 1.40 105 0.414 0.128 0.144- 141 1.38 106 1.40 110 1.40 106 0.326 0.182 0.152- 192 1.09 107 1.39 105 1.40 107 0.279 0.213 0.066- 193 1.09 106 1.39 108 1.40 108 0.318 0.189 0.972- 197 1.09 109 1.39 107 1.40 109 0.406 0.135 0.966- 194 1.09 108 1.39 110 1.39 110 0.455 0.105 0.052- 195 1.09 109 1.39 105 1.40 111 0.895 0.511 0.813- 196 1.02 1 1.39 4 1.39 112 0.252 0.630 0.136- 9 1.41 10 1.42 11 1.42 113 0.459 0.160 0.656- 26 1.40 20 1.42 23 1.42 114 0.624 0.552 0.918- 31 1.42 32 1.42 33 1.42 115 0.994 0.966 0.326- 45 1.41 48 1.42 42 1.43 116 0.912 0.078 0.809- 53 1.39 55 1.43 54 1.49 117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.43 118 0.280 0.718 0.704- 75 1.41 77 1.43 76 1.43 119 0.894 0.374 0.545- 89 1.41 86 1.42 92 1.44 120 0.691 0.785 0.346- 97 1.40 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 1.39 36 1.39 127 0.576 0.078 0.756- 23 1.21 128 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 1.39 132 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 1.24 136 0.092 0.075 0.805- 80 1.39 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 1.21 141 0.460 0.107 0.234- 102 1.36 105 1.38 142 0.781 0.421 0.669- 89 1.23 143 0.969 0.364 0.387- 92 1.22 144 0.652 0.808 0.515- 97 1.23 145 0.760 0.719 0.202- 98 1.22 146 0.100 0.736 0.885- 5 1.08 147 0.077 0.391 0.035- 8 1.09 148 0.388 0.769 0.179- 12 1.09 149 0.400 0.863 0.337- 13 1.09 150 0.165 0.684 0.460- 15 1.09 151 0.154 0.589 0.301- 16 1.09 152 0.482 0.859 0.497- 18 1.08 153 0.558 0.007 0.572- 19 1.09 154 0.268 0.128 0.631- 21 1.08 155 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 1.08 161 0.624 0.723 0.812- 38 1.09 162 0.093 0.879 0.008- 40 1.09 163 0.134 0.931 0.180- 41 1.09 164 0.822 0.970 0.241- 43 1.09 165 0.781 0.911 0.073- 44 1.09 166 0.110 0.136 0.565- 49 1.09 167 0.811 0.907 0.572- 52 1.09 168 0.728 0.083 0.886- 56 1.09 169 0.680 0.140 0.053- 57 1.09 170 0.986 0.199 0.122- 59 1.09 171 0.036 0.138 0.957- 60 1.09 172 0.666 0.302 0.088- 62 1.09 173 0.524 0.389 0.165- 63 1.09 174 0.631 0.307 0.455- 65 1.09 175 0.772 0.215 0.377- 66 1.09 176 0.539 0.676 0.536- 71 1.09 177 0.234 0.457 0.532- 74 1.09 178 0.083 0.753 0.689- 78 1.08 179 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 1.08 191 0.690 0.965 0.425- 104 1.09 192 0.297 0.201 0.226- 106 1.09 193 0.210 0.256 0.071- 107 1.09 194 0.437 0.114 0.895- 109 1.09 195 0.525 0.064 0.046- 110 1.09 196 0.837 0.492 0.768- 111 1.02 197 0.279 0.214 0.906- 108 1.09 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, 0.0000000000, 13.4707392100) A3 = ( 0.0000000000, 13.4033855100, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2432.1893 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 position of ions in fractional coordinates (direct lattice) 0.935426460 0.444795140 0.880960490 0.022036870 0.496575890 0.925340940 0.028542860 0.591183580 0.882433970 0.948328450 0.599819850 0.805937660 0.097069380 0.661163530 0.914935660 0.157325370 0.630232680 0.992739680 0.151845360 0.534906930 0.034217540 0.084451040 0.464255390 0.000978570 0.215108740 0.532448060 0.124475840 0.223812880 0.691737430 0.055218590 0.271685970 0.673033510 0.230871560 0.340969930 0.749103620 0.241371820 0.347233470 0.801948250 0.330284710 0.283817050 0.777092650 0.408136830 0.214897440 0.699871260 0.398212490 0.208834750 0.647897320 0.309917220 0.331490950 0.910864640 0.520869890 0.434536350 0.918442680 0.523156840 0.477730300 0.002320700 0.565666040 0.417599170 0.077117060 0.604737870 0.314204110 0.070052990 0.599137800 0.271551920 0.986757350 0.556918650 0.533121080 0.153082990 0.730598330 0.541851940 0.254727540 0.773099330 0.470511740 0.315118370 0.727933620 0.419636200 0.256014000 0.650693990 0.455252220 0.413861080 0.754217210 0.520143370 0.449693480 0.825895670 0.592962030 0.389860920 0.869206250 0.605661530 0.290092370 0.846109620 0.656305150 0.453229350 0.932602040 0.534420060 0.553069180 0.861918790 0.687520410 0.635695720 0.932002740 0.762112120 0.631264910 0.004184600 0.835648790 0.703459810 0.006317950 0.833323840 0.781765930 0.938857450 0.756356930 0.789559010 0.870066680 0.683557630 0.716431050 0.866186570 0.933937150 0.888808300 0.031519630 0.033375140 0.898642470 0.059351840 0.057020940 0.928143340 0.156172610 0.980513640 0.950305520 0.222417110 0.881464760 0.948422180 0.190530810 0.857782740 0.916651540 0.096085380 0.932201430 0.914439720 0.392747500 0.936152090 0.967462640 0.487786810 0.014336000 0.035820470 0.482939480 0.050096570 0.039765550 0.377137250 0.045452160 0.087109250 0.567119580 0.988501910 0.071776040 0.652470790 0.902156980 0.015011310 0.650673530 0.875011130 0.956927880 0.569834230 0.850639500 0.022802360 0.746822100 0.003510000 0.110848800 0.757432520 0.885209120 0.109437590 0.906994820 0.785034370 0.110389420 0.936549010 0.757991490 0.143339370 0.030832660 0.830145720 0.177816650 0.096703120 0.929972490 0.175442980 0.068831550 0.957610730 0.140618670 0.975568750 0.726628660 0.251280160 0.227429310 0.656273040 0.299112900 0.167857490 0.577054570 0.349685460 0.211799250 0.567448910 0.352800280 0.314738240 0.637535150 0.303747830 0.374061260 0.716296740 0.252893790 0.331048310 0.401591180 0.399244680 0.401313690 0.381199510 0.483938740 0.471708690 0.463583390 0.547298180 0.470987030 0.533557470 0.511040730 0.394574650 0.474534670 0.627435680 0.535406640 0.395167570 0.642854790 0.599234970 0.309495970 0.584580320 0.596334200 0.300118950 0.502699170 0.533400870 0.235112990 0.630962330 0.663842460 0.380515290 0.724459790 0.671656510 0.227372240 0.800995040 0.743619090 0.126127000 0.812432800 0.723466420 0.076437970 0.899223730 0.749562870 0.128666130 0.979394810 0.789663980 0.227396570 0.964801400 0.818404180 0.276219410 0.875951970 0.797374260 0.110743330 0.270685840 0.746540900 0.006848910 0.227747360 0.757740310 0.932943180 0.266816050 0.684360540 0.962543830 0.319792250 0.604314120 0.067145250 0.336461030 0.583786000 0.138067220 0.310945680 0.650132350 0.822348440 0.435887880 0.588615100 0.806982130 0.519445200 0.520653700 0.854909440 0.498235380 0.430677610 0.913401180 0.405890930 0.444636400 0.845707560 0.559531320 0.347925080 0.789406910 0.644653360 0.363890510 0.750590570 0.669320160 0.456816900 0.756338740 0.607261510 0.538592610 0.692991430 0.761977060 0.447551200 0.749844410 0.717647930 0.291225950 0.639647880 0.868236890 0.307784470 0.580671790 0.859886300 0.222766680 0.521643110 0.939345970 0.192277480 0.521867490 0.027413900 0.247821150 0.584202880 0.036775300 0.330375030 0.643165780 0.958099600 0.360015030 0.414425320 0.128402490 0.144293630 0.326175740 0.182404700 0.152097330 0.278570280 0.212933160 0.065570710 0.317623900 0.189304730 0.972349680 0.405563970 0.134969420 0.966376350 0.455426110 0.105013980 0.051990130 0.895383400 0.511091910 0.812960570 0.252251870 0.630319570 0.136282530 0.459248280 0.159535150 0.655722400 0.623753030 0.552495530 0.917665810 0.993923450 0.966204920 0.326245590 0.911808160 0.078195710 0.809400920 0.498858600 0.418067770 0.363492960 0.279716910 0.717623140 0.703840910 0.894298140 0.373909040 0.544583290 0.691179660 0.785234870 0.346394050 0.280895110 0.823681900 0.498724040 0.903856320 0.361523930 0.899213650 0.930229890 0.667135860 0.747768070 0.230064100 0.463255750 0.181150670 0.246684830 0.778826880 0.044915340 0.909766460 0.851875570 0.938355940 0.576435440 0.077755880 0.755840240 0.356082620 0.283958350 0.592120360 0.724528030 0.426394910 0.985842800 0.481414460 0.625021150 0.846397230 0.811824810 0.205604990 0.194177230 0.886928000 0.837737030 0.374858130 0.111566840 0.094479960 0.339787860 0.768334860 0.988341980 0.765453690 0.167303870 0.276142410 0.818582190 0.091566990 0.075127890 0.804754270 0.349691070 0.328786900 0.379966300 0.607390240 0.552513920 0.361787880 0.150540700 0.601268700 0.679498110 0.440902760 0.786730420 0.696960290 0.460335110 0.106959590 0.233621940 0.781218920 0.420577610 0.668682600 0.969249210 0.364177920 0.387004470 0.651719120 0.807844540 0.514726350 0.760326950 0.719033330 0.201564200 0.100198120 0.735980160 0.884711290 0.077361050 0.391016900 0.034632100 0.388166380 0.769238430 0.179012880 0.399735750 0.862967100 0.337351400 0.164562970 0.683717240 0.459501430 0.153899070 0.589151130 0.301317750 0.482300720 0.858624000 0.497452090 0.558189460 0.006542720 0.572069430 0.267888700 0.128127370 0.630739600 0.191575650 0.976131640 0.556387250 0.398608730 0.459749790 0.719272960 0.663502030 0.244950290 0.880256660 0.763802180 0.571151240 0.057726400 0.893239600 0.700128360 0.062958620 0.753049690 0.852623370 0.819690590 0.623907990 0.723104980 0.811996790 0.092547830 0.879436420 0.007624790 0.134382850 0.930625780 0.179849120 0.822258040 0.970069250 0.241233740 0.780609860 0.911442280 0.072558010 0.109553160 0.136289380 0.564820430 0.810952380 0.907335760 0.572150930 0.728127050 0.082784630 0.886285790 0.680237480 0.140436120 0.052855400 0.986289760 0.199109020 0.121996670 0.036113280 0.137858710 0.956585530 0.665992690 0.301958100 0.087833480 0.523818380 0.389416170 0.165449260 0.630889070 0.307303990 0.454807200 0.771884250 0.215431780 0.376513710 0.539407070 0.675759580 0.536016010 0.233698930 0.456811990 0.532070360 0.083457010 0.752968770 0.689494000 0.997065350 0.900882520 0.737673220 0.266624260 0.024349220 0.856680240 0.353409830 0.867175770 0.819042520 0.982073180 0.249930000 0.832661710 0.854476090 0.254399060 0.699423210 0.087517010 0.371953690 0.513942920 0.216214720 0.326991120 0.636903460 0.878043410 0.541056160 0.276070660 0.722834710 0.625468730 0.609963470 0.579165000 0.790215960 0.181687480 0.472976030 0.930832920 0.128280920 0.583092930 0.106244420 0.371513230 0.689997870 0.965137500 0.425440940 0.297294360 0.200712320 0.225500240 0.210241730 0.256036790 0.071272400 0.436647100 0.114410140 0.894527590 0.524948360 0.064130360 0.046266290 0.837135350 0.492384710 0.767742270 0.279173730 0.213553560 0.905582140 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 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Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.074234976 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 1.000000000 Length of vectors 0.074234976 0.074608016 0.074234976 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 197 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 343000 max r-space proj IRMAX = 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, 8.68, 8.64 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.28, 17.36, 17.28 a.u. SYSTEM = MT amorphous(poly(oxydiphenylene_pyrome POSCAR = MT amorphous(poly(oxydiphenylene_pyrome Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 21.97 21.86 21.97*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.415E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 14.00 16.00 1.00 Ionic Valenz ZVAL = 4.00 5.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.75 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 692.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.35 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.93542646 0.44479514 0.88096049 0.02203687 0.49657589 0.92534094 0.02854286 0.59118358 0.88243397 0.94832845 0.59981985 0.80593766 0.09706938 0.66116353 0.91493566 0.15732537 0.63023268 0.99273968 0.15184536 0.53490693 0.03421754 0.08445104 0.46425539 0.00097857 0.21510874 0.53244806 0.12447584 0.22381288 0.69173743 0.05521859 0.27168597 0.67303351 0.23087156 0.34096993 0.74910362 0.24137182 0.34723347 0.80194825 0.33028471 0.28381705 0.77709265 0.40813683 0.21489744 0.69987126 0.39821249 0.20883475 0.64789732 0.30991722 0.33149095 0.91086464 0.52086989 0.43453635 0.91844268 0.52315684 0.47773030 0.00232070 0.56566604 0.41759917 0.07711706 0.60473787 0.31420411 0.07005299 0.59913780 0.27155192 0.98675735 0.55691865 0.53312108 0.15308299 0.73059833 0.54185194 0.25472754 0.77309933 0.47051174 0.31511837 0.72793362 0.41963620 0.25601400 0.65069399 0.45525222 0.41386108 0.75421721 0.52014337 0.44969348 0.82589567 0.59296203 0.38986092 0.86920625 0.60566153 0.29009237 0.84610962 0.65630515 0.45322935 0.93260204 0.53442006 0.55306918 0.86191879 0.68752041 0.63569572 0.93200274 0.76211212 0.63126491 0.00418460 0.83564879 0.70345981 0.00631795 0.83332384 0.78176593 0.93885745 0.75635693 0.78955901 0.87006668 0.68355763 0.71643105 0.86618657 0.93393715 0.88880830 0.03151963 0.03337514 0.89864247 0.05935184 0.05702094 0.92814334 0.15617261 0.98051364 0.95030552 0.22241711 0.88146476 0.94842218 0.19053081 0.85778274 0.91665154 0.09608538 0.93220143 0.91443972 0.39274750 0.93615209 0.96746264 0.48778681 0.01433600 0.03582047 0.48293948 0.05009657 0.03976555 0.37713725 0.04545216 0.08710925 0.56711958 0.98850191 0.07177604 0.65247079 0.90215698 0.01501131 0.65067353 0.87501113 0.95692788 0.56983423 0.85063950 0.02280236 0.74682210 0.00351000 0.11084880 0.75743252 0.88520912 0.10943759 0.90699482 0.78503437 0.11038942 0.93654901 0.75799149 0.14333937 0.03083266 0.83014572 0.17781665 0.09670312 0.92997249 0.17544298 0.06883155 0.95761073 0.14061867 0.97556875 0.72662866 0.25128016 0.22742931 0.65627304 0.29911290 0.16785749 0.57705457 0.34968546 0.21179925 0.56744891 0.35280028 0.31473824 0.63753515 0.30374783 0.37406126 0.71629674 0.25289379 0.33104831 0.40159118 0.39924468 0.40131369 0.38119951 0.48393874 0.47170869 0.46358339 0.54729818 0.47098703 0.53355747 0.51104073 0.39457465 0.47453467 0.62743568 0.53540664 0.39516757 0.64285479 0.59923497 0.30949597 0.58458032 0.59633420 0.30011895 0.50269917 0.53340087 0.23511299 0.63096233 0.66384246 0.38051529 0.72445979 0.67165651 0.22737224 0.80099504 0.74361909 0.12612700 0.81243280 0.72346642 0.07643797 0.89922373 0.74956287 0.12866613 0.97939481 0.78966398 0.22739657 0.96480140 0.81840418 0.27621941 0.87595197 0.79737426 0.11074333 0.27068584 0.74654090 0.00684891 0.22774736 0.75774031 0.93294318 0.26681605 0.68436054 0.96254383 0.31979225 0.60431412 0.06714525 0.33646103 0.58378600 0.13806722 0.31094568 0.65013235 0.82234844 0.43588788 0.58861510 0.80698213 0.51944520 0.52065370 0.85490944 0.49823538 0.43067761 0.91340118 0.40589093 0.44463640 0.84570756 0.55953132 0.34792508 0.78940691 0.64465336 0.36389051 0.75059057 0.66932016 0.45681690 0.75633874 0.60726151 0.53859261 0.69299143 0.76197706 0.44755120 0.74984441 0.71764793 0.29122595 0.63964788 0.86823689 0.30778447 0.58067179 0.85988630 0.22276668 0.52164311 0.93934597 0.19227748 0.52186749 0.02741390 0.24782115 0.58420288 0.03677530 0.33037503 0.64316578 0.95809960 0.36001503 0.41442532 0.12840249 0.14429363 0.32617574 0.18240470 0.15209733 0.27857028 0.21293316 0.06557071 0.31762390 0.18930473 0.97234968 0.40556397 0.13496942 0.96637635 0.45542611 0.10501398 0.05199013 0.89538340 0.51109191 0.81296057 0.25225187 0.63031957 0.13628253 0.45924828 0.15953515 0.65572240 0.62375303 0.55249553 0.91766581 0.99392345 0.96620492 0.32624559 0.91180816 0.07819571 0.80940092 0.49885860 0.41806777 0.36349296 0.27971691 0.71762314 0.70384091 0.89429814 0.37390904 0.54458329 0.69117966 0.78523487 0.34639405 0.28089511 0.82368190 0.49872404 0.90385632 0.36152393 0.89921365 0.93022989 0.66713586 0.74776807 0.23006410 0.46325575 0.18115067 0.24668483 0.77882688 0.04491534 0.90976646 0.85187557 0.93835594 0.57643544 0.07775588 0.75584024 0.35608262 0.28395835 0.59212036 0.72452803 0.42639491 0.98584280 0.48141446 0.62502115 0.84639723 0.81182481 0.20560499 0.19417723 0.88692800 0.83773703 0.37485813 0.11156684 0.09447996 0.33978786 0.76833486 0.98834198 0.76545369 0.16730387 0.27614241 0.81858219 0.09156699 0.07512789 0.80475427 0.34969107 0.32878690 0.37996630 0.60739024 0.55251392 0.36178788 0.15054070 0.60126870 0.67949811 0.44090276 0.78673042 0.69696029 0.46033511 0.10695959 0.23362194 0.78121892 0.42057761 0.66868260 0.96924921 0.36417792 0.38700447 0.65171912 0.80784454 0.51472635 0.76032695 0.71903333 0.20156420 0.10019812 0.73598016 0.88471129 0.07736105 0.39101690 0.03463210 0.38816638 0.76923843 0.17901288 0.39973575 0.86296710 0.33735140 0.16456297 0.68371724 0.45950143 0.15389907 0.58915113 0.30131775 0.48230072 0.85862400 0.49745209 0.55818946 0.00654272 0.57206943 0.26788870 0.12812737 0.63073960 0.19157565 0.97613164 0.55638725 0.39860873 0.45974979 0.71927296 0.66350203 0.24495029 0.88025666 0.76380218 0.57115124 0.05772640 0.89323960 0.70012836 0.06295862 0.75304969 0.85262337 0.81969059 0.62390799 0.72310498 0.81199679 0.09254783 0.87943642 0.00762479 0.13438285 0.93062578 0.17984912 0.82225804 0.97006925 0.24123374 0.78060986 0.91144228 0.07255801 0.10955316 0.13628938 0.56482043 0.81095238 0.90733576 0.57215093 0.72812705 0.08278463 0.88628579 0.68023748 0.14043612 0.05285540 0.98628976 0.19910902 0.12199667 0.03611328 0.13785871 0.95658553 0.66599269 0.30195810 0.08783348 0.52381838 0.38941617 0.16544926 0.63088907 0.30730399 0.45480720 0.77188425 0.21543178 0.37651371 0.53940707 0.67575958 0.53601601 0.23369893 0.45681199 0.53207036 0.08345701 0.75296877 0.68949400 0.99706535 0.90088252 0.73767322 0.26662426 0.02434922 0.85668024 0.35340983 0.86717577 0.81904252 0.98207318 0.24993000 0.83266171 0.85447609 0.25439906 0.69942321 0.08751701 0.37195369 0.51394292 0.21621472 0.32699112 0.63690346 0.87804341 0.54105616 0.27607066 0.72283471 0.62546873 0.60996347 0.57916500 0.79021596 0.18168748 0.47297603 0.93083292 0.12828092 0.58309293 0.10624442 0.37151323 0.68999787 0.96513750 0.42544094 0.29729436 0.20071232 0.22550024 0.21024173 0.25603679 0.07127240 0.43664710 0.11441014 0.89452759 0.52494836 0.06413036 0.04626629 0.83713535 0.49238471 0.76774227 0.27917373 0.21355356 0.90558214 position of ions in cartesian coordinates (Angst): 12.60088589 5.96176073 11.86718902 0.29685293 6.65579809 12.46502648 0.38449342 7.92386143 11.88703788 12.77468524 8.03961669 10.85657604 1.30759630 8.86182968 12.32485967 2.11928903 8.44725157 13.37293733 2.04546924 7.16956379 0.46093556 1.13761794 6.22259397 0.01318206 2.89767374 7.13660661 1.67678158 3.01492494 9.27162345 0.74383523 3.65981085 9.02092760 3.11001058 4.59311701 10.04052461 3.25145684 4.67749152 10.74882155 4.44917919 3.82322546 10.41567236 5.49790480 2.89482737 9.38064431 5.36421660 2.81315846 8.68401755 4.17481405 4.46542814 12.20866992 7.01650245 5.85352585 12.31024131 7.04730936 6.43538028 0.03110524 7.61993970 5.62536951 1.03362968 8.14626614 4.23256162 0.93894723 8.07082905 3.65800510 13.22588917 7.50210590 7.18153504 2.05183033 9.84169957 7.29914617 3.41421142 10.41421946 6.33814094 4.22365299 9.80580396 5.65280981 3.43145434 8.76532904 6.13258393 5.54713960 10.15986334 7.00671569 6.02741507 11.12542519 7.98763687 5.22545621 11.70885071 8.15870852 3.88821987 11.39772203 8.84091552 6.07480770 12.56283887 7.19903326 7.41299943 11.61068324 9.26140814 8.52047480 12.55476585 10.26621362 8.46108695 0.05636966 11.25680692 9.42874302 0.08510746 11.22548813 10.47831014 12.64710386 10.18868695 10.58276379 11.72044134 9.20802657 9.60260155 11.66817339 12.58082379 11.91304029 0.42459272 0.44958781 12.04485146 0.79951316 0.76811421 12.44026299 2.10376050 13.20824354 12.73731124 2.99612288 11.87398190 12.71206810 2.56659085 11.55496759 12.28623397 1.29434110 12.55744235 12.25658809 5.29059915 12.61066067 12.96727473 6.57084891 0.19311652 0.48011557 6.50555179 0.67483783 0.53299300 5.08031754 0.61227419 1.16755886 7.63951996 13.31585144 0.96204193 8.78926385 12.15272140 0.20120237 8.76505343 11.78704674 12.82607328 7.67608831 11.45874287 0.30562882 10.06024575 0.04728229 1.48574920 10.20317595 11.92442120 1.46683421 12.21789069 10.57499327 1.47959195 12.61600747 10.21070569 1.92123283 0.41533872 11.18267650 2.38334511 1.30266251 12.52741689 2.35152990 0.92721186 12.89972441 1.88476624 13.14163221 9.78822518 3.36800486 3.06364092 8.84048297 4.00912551 2.26116447 7.77335162 4.68696903 2.85309246 7.64395628 4.72871816 4.23975675 8.58806974 4.07124926 5.03888168 9.64904658 3.38963296 4.45946545 5.40973005 5.35123036 5.40599206 5.13503919 6.48641750 6.35426475 6.24481095 7.33564850 6.34454345 7.18741353 6.84967592 5.31521221 6.39233279 8.40976230 7.21232322 5.32319928 8.61643058 8.07213801 4.16913950 7.83535539 8.03306249 4.04282411 6.73787077 7.18530401 3.16714577 8.45703135 8.94244866 5.12582224 9.71021385 9.04770968 3.06287215 10.73604531 10.01709883 1.69902392 10.88935002 9.74562747 1.02967596 12.05264231 10.09716594 1.73322788 13.12720620 10.63735754 3.06319989 12.93160510 11.02450928 3.72087964 11.74072194 10.74122071 1.49179452 3.62810667 10.05645777 0.09225988 3.05258566 10.20732210 12.56743428 3.57623838 9.21884236 12.96617691 4.28629881 8.14055791 0.90449615 4.50971689 7.86402896 1.85986751 4.16772482 8.75776334 11.07764137 5.84237329 7.92908051 10.87064582 6.96232427 7.01359021 11.51626211 6.67804087 5.80154577 12.30418909 5.44031261 5.98958099 11.39230599 7.49961399 4.68680802 10.63389462 8.64053750 4.90187416 10.11100982 8.97115613 6.15366133 10.18844192 8.13936012 7.25524059 9.33510683 10.21307228 6.02884550 10.10095850 9.61891187 3.92302882 8.61652978 11.63731375 4.14608433 7.82207825 11.52538757 3.00083185 7.02691830 12.59041616 2.59011979 7.02994086 0.36743907 3.33833408 7.86964464 0.49291352 4.45039587 8.66391849 12.84177830 4.84966858 5.58261541 1.72102807 1.94374186 4.39382833 2.44484051 2.04886347 3.75254759 2.85402523 0.88328593 4.27862872 2.53732428 13.09826896 5.46324647 1.80904717 13.01780379 6.13492636 1.40754286 0.70034548 12.06147627 6.85036190 10.95117983 3.39801916 8.44841619 1.83582642 6.18641381 2.13831112 8.83306544 8.40241440 7.40531058 12.36163681 13.38888359 12.95041702 4.39476926 12.28272993 1.04808725 10.90322871 6.71999410 5.60352349 4.89651887 3.76799355 9.61857960 9.48125734 12.04685702 5.01164701 7.33593948 9.31070095 10.52480568 4.66618391 3.78386477 11.04012604 6.71818148 12.17561277 4.84564460 12.11307257 12.53088425 8.94187912 10.07298866 3.09913349 6.20919541 2.44023343 3.32302701 10.43891692 0.60504283 12.25522672 11.41801667 12.64034815 7.76501148 1.04219204 10.18172676 4.79669611 3.80600323 7.97629895 9.75992814 5.71513536 13.28003126 6.48500864 8.37739943 11.40159635 10.93588030 2.75580294 2.61571083 11.94757579 11.22851237 5.04961611 1.50288781 1.26635133 4.57719365 10.35003853 13.24712857 10.31122704 2.25370680 3.70124318 11.02690720 1.23347504 1.00696807 10.84063490 4.71059721 4.40685757 5.11842694 8.18199552 7.40555707 4.87355018 2.02789451 8.05903618 9.15334183 5.93928610 10.54485111 9.38857031 6.20105422 1.43362062 3.14706023 10.52359634 5.63716384 9.00764892 13.05650334 4.88121706 5.21323629 8.77913830 10.82785180 6.93374443 10.24216606 9.63748092 2.71521877 1.34974274 9.86462581 11.91771506 1.04211053 5.24095025 0.46651999 5.22888808 10.31039923 2.41143582 5.38473604 11.56668072 4.54437273 2.21678485 9.16412575 6.18982393 2.07313424 7.89661972 4.05897283 6.49694722 11.50846848 6.70104737 7.51922465 0.08769460 7.70619810 3.60865882 1.71734053 8.49652866 2.58066562 13.08346868 7.49494754 5.36955425 6.16220367 9.68913846 8.93786281 3.28316317 11.85770790 10.28897997 7.65536025 0.77761728 12.03259770 9.38409032 0.84809915 10.14413599 11.42803972 11.04183817 8.40450182 9.69205481 10.93819700 1.24668768 11.78742537 0.10271156 1.81023633 12.47353609 2.42270059 11.07642362 13.00221213 3.24959680 10.51539185 12.21641225 0.97741003 1.47576205 1.82673910 7.60854871 10.92412802 12.16137098 7.70729597 9.80840960 1.10959431 11.93892474 9.16330169 1.88231946 0.71200131 13.28605214 2.66873495 1.64338533 0.48647258 1.84777344 12.88591421 8.97141384 4.04726082 1.18318190 7.05622079 5.21949505 2.22872383 8.49854213 4.11891385 6.12658918 10.39785143 2.88751520 5.07191800 7.26621197 9.05746616 7.22053188 3.14809734 6.12282721 7.16738106 1.12422762 10.09233070 9.28799386 13.43120731 12.07487571 9.93700357 3.59162587 0.32636198 11.54011610 4.76069165 11.62309115 11.03310819 13.22925169 3.34990814 11.21656875 11.51042457 3.40980867 9.42174766 1.17891882 4.98543870 6.92319104 2.91257211 4.38278804 8.57956041 11.82789379 7.25198430 3.71887586 9.73711787 8.38339851 8.21665883 7.80178067 10.59156915 2.44746466 6.37133675 12.47631247 1.72803882 7.85469280 1.42403492 5.00455783 9.29478136 12.93610998 5.73100395 4.00477479 2.69022460 3.03765492 2.83211152 3.43175980 0.96009191 5.88195921 1.53348321 12.04994788 7.07144246 0.85956394 0.62324113 11.27683198 6.59962209 10.34205590 3.76067651 2.86234069 12.19886084 -------------------------------------------------------------------------------------------------------- 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 459 (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) : 0.3933898E+04 (-0.2902803E+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 = -6724.10524647 -Hartree energ DENC = -20337.27303460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.91883757 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = -0.04695858 eigenvalues EBANDS = -2533.65400436 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3933.89769502 eV energy without entropy = 3933.94465360 energy(sigma->0) = 3933.91334788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4994291E+04 (-0.4808735E+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 = -6724.10524647 -Hartree energ DENC = -20337.27303460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.91883757 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.02730388 eigenvalues EBANDS = -7528.01898757 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1060.39302573 eV energy without entropy = -1060.42032961 energy(sigma->0) = -1060.40212703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.4674493E+03 (-0.4625708E+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 = -6724.10524647 -Hartree energ DENC = -20337.27303460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.91883757 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06281515 eigenvalues EBANDS = -7995.50382411 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1527.84235100 eV energy without entropy = -1527.90516615 energy(sigma->0) = -1527.86328939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1180822E+02 (-0.1175752E+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 = -6724.10524647 -Hartree energ DENC = -20337.27303460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.91883757 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06335719 eigenvalues EBANDS = -8007.31258160 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1539.65056646 eV energy without entropy = -1539.71392365 energy(sigma->0) = -1539.67168552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.3810389E+00 (-0.3804897E+00) number of electron 692.0000032 magnetization augmentation part 33.1315370 magnetization Broyden mixing: rms(total) = 0.62984E+01 rms(broyden)= 0.62914E+01 rms(prec ) = 0.72846E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6724.10524647 -Hartree energ DENC = -20337.27303460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.91883757 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06337006 eigenvalues EBANDS = -8007.69363335 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1540.03160534 eV energy without entropy = -1540.09497540 energy(sigma->0) = -1540.05272869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.9161011E+02 (-0.1738849E+02) number of electron 692.0000038 magnetization augmentation part 29.9441590 magnetization Broyden mixing: rms(total) = 0.34283E+01 rms(broyden)= 0.34268E+01 rms(prec ) = 0.38036E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 1.3920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6724.10524647 -Hartree energ DENC = -21291.30387857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2517.25340241 PAW double counting = 36339.55719976 -36474.08074969 entropy T*S EENTRO = 0.05683084 eigenvalues EBANDS = -7004.83004639 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1448.42149535 eV energy without entropy = -1448.47832619 energy(sigma->0) = -1448.44043897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1823188E+02 (-0.4926148E+01) number of electron 692.0000033 magnetization augmentation part 30.0379911 magnetization Broyden mixing: rms(total) = 0.15955E+01 rms(broyden)= 0.15951E+01 rms(prec ) = 0.17131E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5438 0.9783 2.1092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6724.10524647 -Hartree energ DENC = -21832.65301659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2548.04766470 PAW double counting = 50883.40701841 -51021.57536297 entropy T*S EENTRO = 0.05388560 eigenvalues EBANDS = -6472.39554631 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1430.18961088 eV energy without entropy = -1430.24349648 energy(sigma->0) = -1430.20757275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1761567E+01 (-0.1050973E+01) number of electron 692.0000031 magnetization augmentation part 29.6896653 magnetization Broyden mixing: rms(total) = 0.58528E+00 rms(broyden)= 0.58499E+00 rms(prec ) = 0.63136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5626 2.3722 0.9638 1.3517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6724.10524647 -Hartree energ DENC = -22107.97430793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.82433649 PAW double counting = 61867.89056128 -62008.31083107 entropy T*S EENTRO = 0.05176600 eigenvalues EBANDS = -6210.83531512 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.42804407 eV energy without entropy = -1428.47981007 energy(sigma->0) = -1428.44529941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.5418291E-01 (-0.1285532E+00) number of electron 692.0000032 magnetization augmentation part 29.4792832 magnetization Broyden mixing: rms(total) = 0.19631E+00 rms(broyden)= 0.19602E+00 rms(prec ) = 0.23143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4821 2.3653 0.9331 0.9331 1.6971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6724.10524647 -Hartree energ DENC = -22151.64365478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.26664170 PAW double counting = 65696.67091365 -65836.48188269 entropy T*S EENTRO = 0.05572132 eigenvalues EBANDS = -6171.16734665 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.37386117 eV energy without entropy = -1428.42958249 energy(sigma->0) = -1428.39243494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.2342044E-02 (-0.3464335E-01) number of electron 692.0000032 magnetization augmentation part 29.5760572 magnetization Broyden mixing: rms(total) = 0.69195E-01 rms(broyden)= 0.69064E-01 rms(prec ) = 0.96813E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3925 2.3118 1.7457 0.9433 0.9809 0.9809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6724.10524647 -Hartree energ DENC = -22147.12370029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2568.83072149 PAW double counting = 66225.28388087 -66364.46764111 entropy T*S EENTRO = 0.05219719 eigenvalues EBANDS = -6175.87272356 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.37151912 eV energy without entropy = -1428.42371631 energy(sigma->0) = -1428.38891819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.6533832E-02 (-0.7763466E-02) number of electron 692.0000032 magnetization augmentation part 29.5974089 magnetization Broyden mixing: rms(total) = 0.39816E-01 rms(broyden)= 0.39737E-01 rms(prec ) = 0.63025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 2.2667 1.8324 1.2115 0.9105 0.9105 0.8177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6724.10524647 -Hartree energ DENC = -22151.04599305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2568.90138002 PAW double counting = 66219.89151181 -66359.00379658 entropy T*S EENTRO = 0.05378747 eigenvalues EBANDS = -6172.10068892 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.37805296 eV energy without entropy = -1428.43184042 energy(sigma->0) = -1428.39598211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.9119973E-03 (-0.1091067E-02) number of electron 692.0000032 magnetization augmentation part 29.5871117 magnetization Broyden mixing: rms(total) = 0.23117E-01 rms(broyden)= 0.23093E-01 rms(prec ) = 0.40377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 2.2896 2.2896 1.2499 1.2499 0.9630 0.9630 0.6566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6724.10524647 -Hartree energ DENC = -22157.00752702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.14452165 PAW double counting = 66200.26266830 -66339.36162716 entropy T*S EENTRO = 0.05209854 eigenvalues EBANDS = -6166.39484555 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.37896495 eV energy without entropy = -1428.43106350 energy(sigma->0) = -1428.39633113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) : 0.9608656E-03 (-0.6023306E-03) number of electron 692.0000032 magnetization augmentation part 29.5836232 magnetization Broyden mixing: rms(total) = 0.11108E-01 rms(broyden)= 0.11095E-01 rms(prec ) = 0.20703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 2.5343 2.5343 1.5281 0.9794 0.9794 1.0835 1.0835 0.6388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6724.10524647 -Hartree energ DENC = -22164.09567487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.40040276 PAW double counting = 66191.76649781 -66330.81532581 entropy T*S EENTRO = 0.05213997 eigenvalues EBANDS = -6159.61179022 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.37800409 eV energy without entropy = -1428.43014405 energy(sigma->0) = -1428.39538408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.1658644E-02 (-0.3247657E-03) number of electron 692.0000032 magnetization augmentation part 29.5827202 magnetization Broyden mixing: rms(total) = 0.68153E-02 rms(broyden)= 0.68063E-02 rms(prec ) = 0.10786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 2.9593 2.5426 1.6271 1.1813 1.1813 0.9921 0.9921 0.9729 0.6386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6724.10524647 -Hartree energ DENC = -22168.23653608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.54488529 PAW double counting = 66163.39524480 -66302.43914573 entropy T*S EENTRO = 0.05169119 eigenvalues EBANDS = -6155.61823121 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.37634544 eV energy without entropy = -1428.42803663 energy(sigma->0) = -1428.39357584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.5224078E-03 (-0.1447649E-03) number of electron 692.0000032 magnetization augmentation part 29.5830486 magnetization Broyden mixing: rms(total) = 0.41719E-02 rms(broyden)= 0.41644E-02 rms(prec ) = 0.63047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 3.4293 2.4265 1.7830 1.3662 1.0208 1.0208 1.0598 0.9622 0.9622 0.6410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6724.10524647 -Hartree energ DENC = -22169.25690667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.56938027 PAW double counting = 66139.64560887 -66278.69231990 entropy T*S EENTRO = 0.05140720 eigenvalues EBANDS = -6154.61873909 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.37582304 eV energy without entropy = -1428.42723024 energy(sigma->0) = -1428.39295877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.1679734E-03 (-0.2282500E-04) number of electron 692.0000032 magnetization augmentation part 29.5821455 magnetization Broyden mixing: rms(total) = 0.24760E-02 rms(broyden)= 0.24737E-02 rms(prec ) = 0.39451E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4923 3.7443 2.3483 2.1247 1.4392 1.0874 1.0874 1.0177 1.0177 0.9533 0.9533 0.6418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6724.10524647 -Hartree energ DENC = -22169.80471005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.58581467 PAW double counting = 66138.35736960 -66277.40545081 entropy T*S EENTRO = 0.05130925 eigenvalues EBANDS = -6154.08573399 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.37565506 eV energy without entropy = -1428.42696431 energy(sigma->0) = -1428.39275815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.6902723E-04 (-0.4019188E-05) number of electron 692.0000032 magnetization augmentation part 29.5820097 magnetization Broyden mixing: rms(total) = 0.12205E-02 rms(broyden)= 0.12191E-02 rms(prec ) = 0.22642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5512 4.0973 2.4893 2.4893 1.5174 1.5174 0.9711 0.9711 0.6423 0.9430 0.9430 1.0163 1.0163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6724.10524647 -Hartree energ DENC = -22169.84858656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.57945974 PAW double counting = 66137.26734802 -66276.31635812 entropy T*S EENTRO = 0.05108905 eigenvalues EBANDS = -6154.03428444 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.37558604 eV energy without entropy = -1428.42667508 energy(sigma->0) = -1428.39261572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.2756748E-04 (-0.2044451E-05) number of electron 692.0000032 magnetization augmentation part 29.5820689 magnetization Broyden mixing: rms(total) = 0.67838E-03 rms(broyden)= 0.67732E-03 rms(prec ) = 0.13099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5933 4.5575 2.7982 2.4368 1.7298 1.4652 1.1296 1.1296 0.9702 0.9702 0.6426 0.9620 0.9620 0.9597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6724.10524647 -Hartree energ DENC = -22169.76617633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.56883988 PAW double counting = 66137.85750001 -66276.90618628 entropy T*S EENTRO = 0.05089546 eigenvalues EBANDS = -6154.10617750 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.37555847 eV energy without entropy = -1428.42645393 energy(sigma->0) = -1428.39252362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.8269628E-05 (-0.3374370E-05) number of electron 692.0000032 magnetization augmentation part 29.5820689 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6724.10524647 -Hartree energ DENC = -22169.65297034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.56088048 PAW double counting = 66138.53032871 -66277.57844763 entropy T*S EENTRO = 0.05070318 eigenvalues EBANDS = -6154.21179089 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.37555020 eV energy without entropy = -1428.42625338 energy(sigma->0) = -1428.39245126 -------------------------------------------------------------------------------------------------------- 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 -57.0921 2 -55.1659 3 -55.1842 4 -57.1113 5 -55.0277 6 -55.2317 7 -55.2468 8 -55.1310 9 -57.1757 10 -57.2053 11 -55.3000 12 -54.3812 13 -54.2621 14 -55.8139 15 -54.3169 16 -54.4310 17 -55.6217 18 -54.1957 19 -54.2977 20 -55.3410 21 -54.3490 22 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0.003713 -0.012658 0.000476 13.22925 3.34991 11.21657 0.009310 0.022361 0.006704 11.51042 3.40981 9.42175 0.003481 -0.006043 0.006933 1.17892 4.98544 6.92319 0.001936 0.012248 -0.030405 2.91257 4.38279 8.57956 0.002100 -0.001651 -0.009159 11.82789 7.25198 3.71888 0.005346 -0.016109 -0.014288 9.73712 8.38340 8.21666 -0.010082 0.012560 0.012319 7.80178 10.59157 2.44746 0.006323 -0.131189 -0.054492 6.37134 12.47631 1.72804 0.006952 -0.007992 0.005246 7.85469 1.42403 5.00456 -0.016913 0.140426 0.059771 9.29478 12.93611 5.73100 0.001330 0.004485 0.004188 4.00477 2.69022 3.03765 -0.006646 0.010365 0.011068 2.83211 3.43176 0.96009 -0.043841 0.037750 0.006412 5.88196 1.53348 12.04995 0.007177 -0.006740 -0.002543 7.07144 0.85956 0.62324 0.039741 -0.021303 -0.004534 11.27683 6.59962 10.34206 -0.013070 -0.016068 -0.008205 3.76068 2.86234 12.19886 -0.023206 0.004997 -0.013478 ----------------------------------------------------------------------------------- total drift: -0.039010 -0.036223 0.021506 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.3755501985 eV energy without entropy= -1428.4262533800 energy(sigma->0) = -1428.39245126 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.2237721E+00 (-0.2540044E+01) number of electron 692.0000027 magnetization augmentation part 29.4726025 magnetization free energy = -0.142815178640E+04 energy without entropy= -0.142820006210E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.7208963E-01 (-0.1006063E+00) number of electron 692.0000028 magnetization augmentation part 29.4703114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8989 0.8989 free energy = -0.142822387602E+04 energy without entropy= -0.142827170338E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1162004E-01 (-0.2685537E-02) number of electron 692.0000028 magnetization augmentation part 29.4614972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4174 1.0844 1.7504 free energy = -0.142821225598E+04 energy without entropy= -0.142825901611E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.3516722E-02 (-0.1806393E-02) number of electron 692.0000028 magnetization augmentation part 29.4550931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 2.2512 1.0433 1.0433 free energy = -0.142820873926E+04 energy without entropy= -0.142825423875E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.7260397E-04 (-0.4325821E-03) number of electron 692.0000028 magnetization augmentation part 29.4639262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3421 2.3367 1.1214 1.1214 0.7887 free energy = -0.142820881186E+04 energy without entropy= -0.142825328100E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.8666085E-04 (-0.4605998E-04) number of electron 692.0000028 magnetization augmentation part 29.4639511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 2.2928 1.2412 1.2412 0.8965 0.8965 free energy = -0.142820872520E+04 energy without entropy= -0.142825307638E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.6451725E-04 (-0.1136246E-04) number of electron 692.0000028 magnetization augmentation part 29.4626509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 2.5029 1.4479 1.4479 0.9273 0.9273 0.6702 free energy = -0.142820866069E+04 energy without entropy= -0.142825264075E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.5027566E-04 (-0.2161142E-05) number of electron 692.0000028 magnetization augmentation part 29.4627585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 2.5857 1.8239 1.4407 0.9733 0.9733 0.9856 0.6730 free energy = -0.142820861041E+04 energy without entropy= -0.142825230088E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3767792E-04 (-0.3218731E-05) number of electron 692.0000028 magnetization augmentation part 29.4628758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 2.5191 2.2765 1.3355 1.3355 0.9191 0.9191 0.9644 0.6653 free energy = -0.142820857273E+04 energy without entropy= -0.142825186282E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 10) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) : 0.2011171E-04 (-0.3851069E-05) number of electron 692.0000028 magnetization augmentation part 29.4627505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4899 3.3389 2.4327 1.5279 1.5279 0.9435 0.9435 1.0165 1.0165 0.6614 free energy = -0.142820855262E+04 energy without entropy= -0.142825147857E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 11) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.6461654E-05 (-0.3221728E-05) number of electron 692.0000028 magnetization augmentation part 29.4627505 magnetization free energy = -0.142820854616E+04 energy without entropy= -0.142825119555E+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 -57.1221 2 -55.2640 3 -55.2866 4 -57.1660 5 -55.1111 6 -55.3301 7 -55.3415 8 -55.2118 9 -57.2234 10 -57.2346 11 -55.3580 12 -54.4255 13 -54.2982 14 -55.8586 15 -54.3498 16 -54.4702 17 -55.6594 18 -54.2406 19 -54.3372 20 -55.3881 21 -54.3932 22 -54.2361 23 -57.3616 24 -55.5142 25 -55.5095 26 -57.4401 27 -55.4128 28 -55.5213 29 -55.4826 30 -55.3266 31 -57.3609 32 -57.3884 33 -55.2713 34 -54.0718 35 -54.0252 36 -55.3747 37 -53.8158 38 -54.0916 39 -55.5142 40 -54.0787 41 -54.2568 42 -55.2104 43 -54.2159 44 -54.0686 45 -57.2509 46 -55.3166 47 -55.3957 48 -57.2619 49 -55.2517 50 -55.4558 51 -55.2270 52 -55.1720 53 -56.8868 54 -57.4522 55 -55.3109 56 -54.1415 57 -54.2310 58 -55.6377 59 -54.1125 60 -54.2131 61 -55.9376 62 -54.3419 63 -54.5226 64 -55.3767 65 -54.6360 66 -54.4725 67 -57.1640 68 -55.3887 69 -55.3919 70 -57.2628 71 -55.2219 72 -55.3322 73 -55.3755 74 -55.3045 75 -57.3147 76 -57.1480 77 -55.3143 78 -54.1657 79 -54.2188 80 -55.7429 81 -54.1256 82 -54.1829 83 -56.3960 84 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-41.27485 -2981.80482 -204.33483 2255.82950 1124.57422 Hartree 5985.26242 9613.15790 6484.83704 -320.57651 1142.54050 204.37413 E(xc) -2772.41850 -2774.79816 -2772.07299 0.98288 5.80408 4.91298 Local -10823.93795-18321.44307-12192.31256 549.95721 -3325.19551 -1247.55873 n-local -1259.64561 -1258.25011 -1257.76906 -7.82244 -0.59025 -5.20961 augment 136.62698 139.23875 140.36346 -0.33526 2.30784 0.27803 Kinetic 11605.22177 11719.09570 11657.85392 -17.89367 -79.69960 -76.07046 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.9705411 -19.4563102 -16.0874610 -0.0226220 0.9965694 5.3005395 in kB -12.4966307 -12.8166256 -10.5974341 -0.0149020 0.6564789 3.4916708 external PRESSURE = -11.9702301 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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10.08816 9.28595 0.039925 -0.033242 -0.009633 13.43099 12.07497 9.93706 -0.169067 0.002442 -0.018859 3.59292 0.33100 11.54237 -0.040092 0.029709 -0.005264 4.76087 11.62248 11.03313 0.149786 -0.038035 0.035481 13.22970 3.35099 11.21689 -0.011014 0.041887 0.071914 11.51059 3.40952 9.42208 -0.051814 -0.020260 0.024079 1.17901 4.98603 6.92172 -0.008061 -0.007554 0.006321 2.91267 4.38271 8.57912 0.029977 0.005104 -0.014399 11.82815 7.25121 3.71819 0.053427 -0.049586 -0.099323 9.73663 8.38400 8.21725 -0.070066 0.060406 0.123523 7.80209 10.58524 2.44484 0.023506 0.020394 0.054030 6.37167 12.47593 1.72829 -0.091305 -0.030385 -0.131296 7.85388 1.43081 5.00744 -0.031970 -0.022495 -0.057370 9.29485 12.93633 5.73121 0.091679 0.022825 0.132956 4.00445 2.69072 3.03819 -0.014175 0.018415 0.017984 2.83000 3.43358 0.96040 0.027538 -0.008619 -0.001490 5.88231 1.53316 12.04983 0.028277 -0.018856 -0.034010 7.07336 0.85854 0.62302 -0.011035 0.009575 -0.002030 11.27620 6.59885 10.34166 -0.061081 -0.048920 -0.043818 3.75956 2.86258 12.19821 -0.018008 0.003422 0.005620 ----------------------------------------------------------------------------------- total drift: -0.059356 -0.034484 0.021051 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.2085461587 eV energy without entropy= -1428.2511955517 energy(sigma->0) = -1428.22276262 d Force =-0.1610492E+00[-0.444E+00, 0.122E+00] d Energy =-0.1670040E+00 0.595E-02 d Force = 0.9361636E+02[ 0.919E+02, 0.953E+02] d Ewald = 0.9360551E+02 0.108E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.167004 1 .order 0.161049 -0.122066 0.444165 (g-gl).g = 0.122E+00 g.g = 0.122E+00 gl.gl = 0.000E+00 g(Force) = 0.122E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.20528 (harmonic = 0.21558) maximal distance =0.00451669 next E = -1428.388028 (d E = -0.01248) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1453149E+00 (-0.1607783E+01) number of electron 692.0000030 magnetization augmentation part 29.5512170 magnetization free energy = -0.142835386752E+04 energy without entropy= -0.142839803139E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.4312487E-01 (-0.5987274E-01) number of electron 692.0000030 magnetization augmentation part 29.5552831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9518 0.9518 free energy = -0.142839699240E+04 energy without entropy= -0.142844125663E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.7129714E-02 (-0.1723077E-02) number of electron 692.0000030 magnetization augmentation part 29.5592870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4296 1.0859 1.7734 free energy = -0.142838986268E+04 energy without entropy= -0.142843480169E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.1853400E-02 (-0.1014935E-02) number of electron 692.0000030 magnetization augmentation part 29.5624904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4369 2.2345 1.0381 1.0381 free energy = -0.142838800928E+04 energy without entropy= -0.142843364406E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.6759912E-04 (-0.2202997E-03) number of electron 692.0000030 magnetization augmentation part 29.5567093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 2.3646 1.1518 1.1518 0.7900 free energy = -0.142838807688E+04 energy without entropy= -0.142843432595E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.3568563E-04 (-0.2109315E-04) number of electron 692.0000030 magnetization augmentation part 29.5563060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3194 2.2958 1.2819 1.2819 0.8688 0.8688 free energy = -0.142838804120E+04 energy without entropy= -0.142843434464E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.2516819E-04 (-0.5173026E-05) number of electron 692.0000030 magnetization augmentation part 29.5570831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3125 2.4377 1.4552 1.4552 0.9304 0.9304 0.6660 free energy = -0.142838801603E+04 energy without entropy= -0.142843456672E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.1683616E-04 (-0.1010190E-05) number of electron 692.0000030 magnetization augmentation part 29.5571146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 2.5873 1.7241 1.5297 0.9915 0.9915 0.9731 0.6633 free energy = -0.142838799919E+04 energy without entropy= -0.142843472336E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.1369599E-04 (-0.1173673E-05) number of electron 692.0000030 magnetization augmentation part 29.5570832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 2.5345 2.1474 1.3636 1.3636 0.9256 0.9256 0.9788 0.6598 free energy = -0.142838798550E+04 energy without entropy= -0.142843499117E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8842137E-05 (-0.1841811E-05) number of electron 692.0000030 magnetization augmentation part 29.5570832 magnetization free energy = -0.142838797665E+04 energy without entropy= -0.142843526383E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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-------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3799.96126 53.85926 -2997.76037 -199.23654 2258.33706 1124.08286 Hartree 6000.71579 9650.41602 6500.54849 -321.42536 1148.49176 208.06608 E(xc) -2774.20130 -2776.34828 -2773.88846 0.99394 5.79451 4.89323 Local -10836.67166-18436.90808-12197.65902 547.52911 -3334.66715 -1251.82589 n-local -1262.22737 -1261.89150 -1259.94107 -8.11693 -0.27217 -5.21580 augment 136.84608 139.28011 140.60893 -0.36839 2.30216 0.26235 Kinetic 11616.31025 11725.56551 11669.59465 -17.55951 -79.72191 -75.17309 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -14.3719288 -1.2094179 -13.6793148 1.8163081 0.2642520 5.0897488 in kB -9.4673465 -0.7966905 -9.0110948 1.1964725 0.1740730 3.3528148 external PRESSURE = -6.4250439 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-.386E+02 -.214E+02 -.496E+01 0.292E+01 0.471E+00 0.162E-03 0.292E-03 0.390E-03 0.564E+02 0.231E+01 0.317E+02 -.621E+02 -.417E+01 -.360E+02 0.561E+01 0.183E+01 0.432E+01 -.616E-03 -.579E-04 -.517E-04 0.925E+01 -.182E+02 0.176E+02 -.122E+02 0.201E+02 -.225E+02 0.290E+01 -.183E+01 0.486E+01 0.304E-03 -.340E-04 0.107E-02 ----------------------------------------------------------------------------------------------- 0.812E+01 0.506E+01 0.603E+02 -.409E-13 0.668E-12 0.675E-12 -.815E+01 -.510E+01 -.603E+02 -.166E-01 0.161E-01 0.408E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60181 5.96313 11.86726 -0.088292 -0.261669 0.070407 0.29670 6.65442 12.46555 -0.021520 -0.018741 -0.017253 0.38437 7.92481 11.88639 0.009229 0.016463 -0.003981 12.77550 8.03939 10.85754 -0.014790 0.174632 -0.108547 1.30815 8.86219 12.32515 0.020160 0.089127 -0.032617 2.11947 8.44831 13.37236 0.030847 -0.000785 0.010366 2.04565 7.16842 0.46153 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7.26665 9.05798 7.22069 0.035662 0.050338 0.020626 3.14761 6.12238 7.16723 -0.039824 -0.044588 -0.018968 1.12395 10.09147 9.28757 -0.014718 -0.075103 -0.035266 13.43116 12.07489 9.93702 -0.037183 0.002141 -0.002523 3.59189 0.32731 11.54058 0.012996 0.082156 0.036552 4.76073 11.62297 11.03311 0.032739 -0.017695 0.007540 13.22934 3.35013 11.21664 0.004954 0.025653 0.020511 11.51046 3.40975 9.42182 -0.007701 -0.009193 0.010518 1.17894 4.98556 6.92289 -0.000332 0.007905 -0.022997 2.91259 4.38277 8.57947 0.007661 -0.000362 -0.010095 11.82795 7.25182 3.71873 0.014873 -0.023066 -0.031695 9.73702 8.38352 8.21678 -0.022215 0.022397 0.034992 7.80184 10.59027 2.44693 0.010463 -0.100022 -0.032508 6.37141 12.47623 1.72809 -0.012527 -0.011923 -0.022910 7.85453 1.42543 5.00515 -0.019724 0.106913 0.035215 9.29479 12.93615 5.73105 0.020004 0.008175 0.030200 4.00471 2.69033 3.03776 -0.008308 0.011862 0.012672 2.83168 3.43213 0.96016 -0.029633 0.028082 0.004696 5.88203 1.53342 12.04992 0.011853 -0.009369 -0.009548 7.07184 0.85935 0.62320 0.029586 -0.015178 -0.003952 11.27670 6.59946 10.34197 -0.023479 -0.022997 -0.015736 3.76045 2.86239 12.19873 -0.022156 0.004699 -0.009663 ----------------------------------------------------------------------------------- total drift: -0.043560 -0.023213 0.024849 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.3879766532 eV energy without entropy= -1428.4352638278 energy(sigma->0) = -1428.40373904 d Force = 0.1765864E+00[ 0.187E-03, 0.353E+00] d Energy = 0.1794305E+00-0.284E-02 d Force =-0.7411996E+02[-0.752E+02,-0.731E+02] d Ewald =-0.7411456E+02-0.540E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5463806E-02 (-0.4706561E+00) number of electron 692.0000031 magnetization augmentation part 29.5342217 magnetization free energy = -0.142839344930E+04 energy without entropy= -0.142844141936E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1002620E-01 (-0.1397588E-01) number of electron 692.0000031 magnetization augmentation part 29.5438769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7880 0.7880 free energy = -0.142840347550E+04 energy without entropy= -0.142845237316E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1734294E-02 (-0.4807808E-03) number of electron 692.0000031 magnetization augmentation part 29.5334331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2304 0.8902 1.5706 free energy = -0.142840174121E+04 energy without entropy= -0.142845039356E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.1619838E-03 (-0.4365559E-03) number of electron 692.0000031 magnetization augmentation part 29.5311721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2923 2.1603 0.8584 0.8584 free energy = -0.142840157922E+04 energy without entropy= -0.142845044487E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) : 0.2011783E-04 (-0.5180548E-04) number of electron 692.0000031 magnetization augmentation part 29.5332818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2480 2.3821 0.9228 0.9228 0.7644 free energy = -0.142840155910E+04 energy without entropy= -0.142845038392E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 6) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.8788797E-05 (-0.1460161E-04) number of electron 692.0000031 magnetization augmentation part 29.5339812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2091 2.4073 1.0265 1.0265 0.7926 0.7926 free energy = -0.142840155032E+04 energy without entropy= -0.142845064720E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 7) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8582661E-05 (-0.2096088E-05) number of electron 692.0000031 magnetization augmentation part 29.5339812 magnetization free energy = -0.142840154173E+04 energy without entropy= -0.142845068439E+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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6.02829 11.12585 0.032456 0.100479 0.070711 7.98766 5.22368 11.71038 -0.025939 -0.073379 -0.031799 8.15976 3.88092 11.39670 -0.017713 0.131544 0.039592 8.84086 6.07247 12.56483 -0.067032 0.021833 -0.031517 7.19820 7.41895 11.61134 -0.001138 -0.045750 0.023689 9.26116 8.52155 12.55743 -0.054143 0.042363 -0.050790 10.26430 8.45870 0.05748 0.086913 0.037258 0.072597 11.25790 9.42783 0.08638 -0.051589 0.022890 -0.076421 11.22634 10.48030 12.64481 0.079621 -0.021757 0.060565 10.19111 10.58566 11.71952 -0.070929 0.017907 -0.086809 9.20702 9.60435 11.66633 0.087747 0.029623 0.063657 12.58167 11.91426 0.42450 0.002922 0.021394 -0.020361 0.44974 12.04471 0.79936 0.039934 0.013960 0.035277 0.76852 12.44015 2.10464 -0.001264 -0.014794 -0.036080 13.20772 12.73701 2.99595 0.030353 0.005694 0.037676 11.87426 12.71234 2.56774 -0.029321 -0.013242 -0.041532 11.55522 12.28653 1.29467 0.004902 0.006452 0.007308 12.55418 12.25352 5.28887 0.049036 0.068398 0.039657 12.60926 12.96725 6.57086 0.032868 -0.011630 -0.095939 0.19479 0.48233 6.50519 -0.037825 -0.025329 0.006906 0.67771 0.53618 5.08037 -0.074514 -0.066073 0.028827 0.61447 1.16836 7.64105 0.039720 0.010213 -0.023950 13.31807 0.96164 8.79012 -0.050802 -0.046398 0.012950 12.15146 0.20093 8.76523 0.035294 -0.004105 -0.049099 11.78550 12.82448 7.67421 -0.014649 0.026239 0.056740 11.45747 0.30492 10.05978 -0.004218 0.002747 -0.006516 0.04792 1.48461 10.20435 -0.017552 0.085733 0.002932 11.92446 1.46675 12.21787 0.012167 -0.013627 -0.018716 10.57500 1.47942 12.61554 -0.027325 -0.002909 0.006079 10.21031 1.92119 0.41545 0.014517 -0.001861 -0.012813 11.18356 2.38370 1.30262 -0.019211 -0.004903 0.004187 12.52750 2.35204 0.92808 0.043355 -0.007480 -0.030937 12.89990 1.88446 13.14136 0.013183 0.011733 0.033506 9.78974 3.36718 3.06366 -0.027953 0.021278 -0.012441 8.84020 4.00933 2.26074 0.017942 -0.007200 0.022020 7.77203 4.68772 2.85338 0.014638 -0.022843 -0.080953 7.64291 4.72630 4.23786 -0.041846 0.008628 0.080421 8.58804 4.07103 5.03956 0.016955 -0.023846 -0.043611 9.65008 3.38925 4.45916 0.012182 -0.001158 0.035336 5.40709 5.34646 5.40461 0.093594 0.112539 0.008091 5.13462 6.48508 6.35305 0.040533 -0.026980 -0.051114 6.24530 7.33785 6.34448 -0.023124 0.009427 0.014405 7.18840 6.85328 5.31515 -0.104902 -0.104990 -0.002525 6.39283 8.41390 7.21561 0.033699 -0.052789 -0.074346 5.32378 8.61674 8.07286 -0.047940 0.029116 0.060581 4.16805 7.83384 8.03187 0.029815 -0.035926 -0.043334 4.04228 6.73344 7.18156 -0.031644 0.055236 0.055145 3.16610 8.45436 8.94212 0.079662 0.000668 -0.022943 5.12799 9.71301 9.04945 -0.085674 -0.113334 -0.032172 3.06271 10.73380 10.01651 0.038576 0.028155 0.033195 1.70011 10.88531 9.74356 -0.098885 0.065146 0.003828 1.02727 12.05205 10.09719 0.120878 -0.003246 0.018975 1.73411 13.13012 10.63950 -0.086598 -0.026726 -0.016282 3.06217 12.93544 11.02631 0.102362 -0.042957 0.024308 3.72290 11.73939 10.74217 -0.105112 0.078695 0.007510 1.49226 3.62975 10.05644 0.007596 0.022744 0.019735 0.09175 3.05718 10.20860 0.009576 -0.035307 0.006508 12.56723 3.57612 9.22138 0.025576 0.054956 -0.040504 12.96842 4.28499 8.14039 -0.005875 -0.057909 0.053229 0.90515 4.51019 7.86360 0.039119 -0.001798 -0.006839 1.86092 4.16780 8.75737 -0.002368 0.006727 -0.009147 11.07776 5.83918 7.92954 0.003128 -0.008980 -0.013682 10.87092 6.96159 7.01255 -0.045271 0.025793 0.068083 11.51614 6.67731 5.80172 0.042632 -0.054393 -0.016708 12.30567 5.43747 5.98982 -0.020003 -0.008640 0.018452 11.39460 7.49764 4.68506 -0.034690 0.041913 0.029160 10.63426 8.64055 4.90147 0.038639 -0.035502 -0.026622 10.11207 8.97248 6.15260 -0.036365 0.054052 0.044455 10.18618 8.14261 7.25670 0.066529 -0.085099 -0.050054 9.33331 10.21603 6.02832 0.005964 -0.010967 0.034749 10.10053 9.61886 3.92226 0.014722 -0.032915 0.023743 8.61589 11.63565 4.14388 0.022162 0.110079 0.082441 7.82372 11.52123 3.00071 -0.092614 0.004526 -0.123733 7.02631 12.58935 2.58815 0.059771 0.039414 0.102520 7.02995 0.37121 3.33957 -0.061067 -0.020143 -0.078409 7.86754 0.49730 4.45041 0.071477 0.041631 0.116906 8.66490 12.84390 4.85155 -0.081101 0.004014 -0.107435 5.58315 1.72068 1.94382 -0.067945 0.065238 -0.023535 4.39255 2.44541 2.04884 0.006389 -0.007096 -0.016556 3.75146 2.85470 0.88325 -0.043443 0.025787 0.008033 4.27759 2.53790 13.09844 0.024936 -0.016218 -0.025926 5.46416 1.80858 13.01736 -0.033936 0.017631 0.017366 6.13602 1.40698 0.70020 0.020194 -0.011995 -0.002110 12.06089 6.84927 10.95233 -0.003030 0.012925 -0.009731 3.39737 8.44852 1.83468 0.005756 -0.002164 0.000902 6.18772 2.13670 8.83355 0.003594 0.036134 0.006243 8.40007 7.40739 12.36392 -0.009110 0.007786 0.044565 13.38797 12.94982 4.39450 0.003548 0.001148 0.006143 12.28355 1.04676 10.90303 -0.043558 -0.024124 0.027354 6.71660 5.60049 4.89499 0.056526 0.072571 -0.011371 3.76947 9.61712 9.48166 -0.001044 -0.013284 0.022386 12.04926 5.00645 7.33547 -0.068888 0.020104 -0.012544 9.30954 10.52430 4.66569 -0.031816 0.022069 0.004933 3.78307 11.03473 6.71707 0.049473 0.094380 0.108428 12.17215 4.83587 12.11607 -0.048566 -0.108461 0.038262 12.53138 8.94899 10.06837 0.006247 0.054980 -0.034970 3.09851 6.20179 2.44385 0.005997 -0.110875 0.073016 3.32570 10.44961 0.60342 0.046190 0.148494 -0.003876 12.25882 11.42245 12.63767 -0.032651 -0.012337 -0.000649 7.76715 1.03381 10.18277 0.026579 -0.115089 0.013052 4.79561 3.80894 7.97592 -0.012143 0.027474 -0.012137 9.76118 5.71199 13.28036 0.013201 -0.022838 0.010477 6.48191 8.38599 11.40141 0.015959 0.049769 0.010070 10.93772 2.75494 2.61624 0.006384 -0.004910 0.000203 11.94338 11.22140 5.04815 -0.011589 -0.021768 -0.013520 1.50700 1.27000 4.57708 0.049314 0.037816 -0.015372 10.34726 13.24647 10.30995 -0.001258 0.013136 -0.019561 2.25464 3.70141 11.02730 0.002878 0.005724 -0.016035 1.23178 1.01371 10.84304 0.050320 -0.055015 0.027484 4.70714 4.40090 5.11568 -0.095742 -0.136567 -0.042222 8.18416 7.40934 4.87437 0.006576 0.018806 -0.002933 2.02663 8.05633 9.15274 -0.032221 -0.037037 0.002579 5.94103 10.54949 9.39102 0.052636 0.091426 0.041883 6.19826 1.44067 3.14811 0.070508 -0.047893 0.034483 10.52316 5.63656 9.00904 0.026050 -0.021901 -0.043029 13.05845 4.87831 5.21257 0.033045 -0.038506 -0.019846 8.77666 10.83124 6.93557 0.007049 0.004737 -0.056947 10.24270 9.63725 2.71467 -0.000063 0.005719 -0.020401 1.35090 9.87284 11.91519 0.015823 0.017845 0.008315 1.04062 5.23254 0.46986 -0.018082 -0.021310 -0.004912 5.23004 10.31127 2.41081 0.017697 0.013144 -0.008646 5.38851 11.57069 4.54552 0.002834 0.003599 0.014631 2.21562 9.16346 6.19048 -0.014298 -0.010383 0.002788 2.06925 7.89264 4.05781 -0.009416 -0.008070 -0.016746 6.49879 11.50327 6.69869 -0.016942 -0.022834 -0.013409 7.52044 0.08803 7.70696 0.033160 0.003767 0.009884 3.60695 1.72231 8.49954 0.023681 0.024365 0.020034 2.57937 13.08300 7.49489 -0.005531 -0.001084 0.000203 5.36759 6.16642 9.68850 -0.024896 0.072577 -0.000330 8.94010 3.27929 11.85856 0.023288 -0.069837 0.001893 10.28774 7.65127 0.78071 -0.022973 -0.004933 -0.004386 12.03314 9.38393 0.84862 0.016209 -0.004204 0.013214 10.14560 11.43278 11.03845 0.028512 0.006852 0.001860 8.40397 9.69215 10.93680 -0.008515 0.006655 -0.021811 1.24720 11.78732 0.10231 -0.002740 0.003509 0.002150 1.81073 12.47358 2.42283 0.005925 -0.000203 0.008228 11.07626 13.00250 3.25004 -0.001692 0.005467 0.010603 10.51570 12.21645 0.97733 0.009421 0.002723 0.000532 1.47912 1.82907 7.60897 0.010606 0.002463 0.014245 10.92149 12.15903 7.70682 -0.008804 -0.013473 -0.013808 9.80758 1.10885 11.93807 0.009515 -0.002567 0.004550 9.16263 1.88184 0.71172 0.000310 -0.005005 -0.002332 13.28691 2.66906 1.64464 -0.002986 -0.001575 0.004026 0.48727 1.84760 12.88582 -0.007690 -0.003019 0.002269 8.97143 4.04741 1.18293 -0.001029 0.002560 -0.001117 7.05430 5.22076 2.22806 -0.008142 0.002861 0.009557 8.49808 4.11904 6.12700 -0.008291 0.002209 0.003009 10.39978 2.88646 5.07237 0.004761 0.003020 -0.011713 7.26876 9.06080 7.22177 0.004187 0.035114 0.028139 3.14526 6.11990 7.16624 -0.009116 -0.034222 -0.027276 1.12292 10.08712 9.28550 0.017946 -0.024621 -0.010143 13.42959 12.07501 9.93693 -0.022826 -0.003883 -0.000413 3.59282 0.33210 11.54277 -0.017670 0.020602 0.000723 4.76211 11.62206 11.03343 0.021596 -0.013005 0.007986 13.22969 3.35151 11.21757 0.000697 0.026360 0.041308 11.51020 3.40928 9.42235 -0.003117 -0.006903 0.008570 1.17895 4.98607 6.92150 -0.005166 -0.002842 -0.000183 2.91294 4.38273 8.57892 0.021020 0.002948 -0.009372 11.82863 7.25065 3.71723 0.019056 -0.025649 -0.032487 9.73596 8.38462 8.21839 -0.019959 0.025618 0.022115 7.80236 10.58423 2.44478 0.010966 -0.010950 0.019668 6.37100 12.47563 1.72724 -0.012160 -0.010169 -0.020857 7.85347 1.43188 5.00748 -0.018865 0.009647 -0.020558 9.29563 12.93655 5.73233 0.008968 0.008530 0.015116 4.00427 2.69096 3.03845 0.000333 0.006651 -0.005616 2.82981 3.43384 0.96044 0.005012 0.004816 -0.001218 5.88262 1.53293 12.04950 0.005601 -0.005146 -0.004556 7.07364 0.85842 0.62297 0.004552 0.000980 -0.000796 11.27555 6.59829 10.34121 0.040941 0.003567 0.036157 3.75920 2.86266 12.19813 -0.006499 -0.002703 0.010412 ----------------------------------------------------------------------------------- total drift: -0.050724 -0.024480 0.032238 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4015417334 eV energy without entropy= -1428.4506843894 energy(sigma->0) = -1428.41792262 d Force = 0.1366641E-01[-0.105E-01, 0.379E-01] d Energy = 0.1356508E-01 0.101E-03 d Force = 0.4701569E+02[ 0.468E+02, 0.472E+02] d Ewald = 0.4701557E+02 0.119E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013565 1 .order -0.013666 -0.037867 0.010534 (g-gl).g = 0.453E-01 g.g = 0.451E-01 gl.gl = 0.122E+00 g(Force) = 0.451E-01 g(Stress)= 0.000E+00 ortho =-0.236E-03 gamma = 0.37149 trial = 0.84106 opt step = 0.65619 (harmonic = 0.65801) maximal distance =0.00733792 next E = -1428.402701 (d E = -0.01472) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.7343131E-03 (-0.2263770E-01) number of electron 692.0000031 magnetization augmentation part 29.5391340 magnetization free energy = -0.142840228463E+04 energy without entropy= -0.142845150576E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.4757044E-03 (-0.6481947E-03) number of electron 692.0000031 magnetization augmentation part 29.5371117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7957 0.7957 free energy = -0.142840276033E+04 energy without entropy= -0.142845186639E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.7842745E-04 (-0.2208917E-04) number of electron 692.0000031 magnetization augmentation part 29.5393359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2412 0.8876 1.5948 free energy = -0.142840268191E+04 energy without entropy= -0.142845188496E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.4577203E-05 (-0.2010044E-04) number of electron 692.0000031 magnetization augmentation part 29.5397901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2952 2.1631 0.8612 0.8612 free energy = -0.142840267733E+04 energy without entropy= -0.142845193047E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 5) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4821923E-06 (-0.2436876E-05) number of electron 692.0000031 magnetization augmentation part 29.5397901 magnetization free energy = -0.142840267685E+04 energy without entropy= -0.142845202231E+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 -57.0989 2 -55.1848 3 -55.2064 4 -57.1251 5 -55.0427 6 -55.2501 7 -55.2652 8 -55.1472 9 -57.1889 10 -57.2138 11 -55.2917 12 -54.3785 13 -54.2592 14 -55.8109 15 -54.3108 16 -54.4278 17 -55.6285 18 -54.2111 19 -54.3088 20 -55.3491 21 -54.3625 22 -54.2028 23 -57.3754 24 -55.4827 25 -55.4797 26 -57.4201 27 -55.3836 28 -55.4893 29 -55.4539 30 -55.3014 31 -57.3535 32 -57.4045 33 -55.2703 34 -54.0730 35 -54.0307 36 -55.3859 37 -53.8287 38 -54.0966 39 -55.5343 40 -54.1008 41 -54.2696 42 -55.2183 43 -54.2303 44 -54.0898 45 -57.2687 46 -55.2924 47 -55.3737 48 -57.2638 49 -55.2380 50 -55.4436 51 -55.2127 52 -55.1595 53 -56.9008 54 -57.4475 55 -55.3306 56 -54.1647 57 -54.2526 58 -55.6572 59 -54.1346 60 -54.2311 61 -55.9396 62 -54.3428 63 -54.5185 64 -55.3601 65 -54.6274 66 -54.4708 67 -57.1699 68 -55.3436 69 -55.3488 70 -57.2428 71 -55.1867 72 -55.2904 73 -55.3341 74 -55.2659 75 -57.2780 76 -57.1361 77 -55.2602 78 -54.1220 79 -54.1804 80 -55.7060 81 -54.0891 82 -54.1420 83 -56.4002 84 -54.9665 85 -54.9748 86 -55.9886 87 -55.1400 88 -54.5768 89 -57.8271 90 -55.5507 91 -55.5550 92 -57.6690 93 -55.3633 94 -55.3891 95 -55.3719 96 -55.3548 97 -57.3069 98 -57.2471 99 -55.4001 100 -54.4983 101 -54.3901 102 -55.8174 103 -54.2686 104 -54.4769 105 -55.4209 106 -53.7440 107 -53.8077 108 -53.6127 109 -53.9432 110 -54.0082 111 -70.2121 112 -70.5591 113 -70.8630 114 -70.8316 115 -70.6488 116 -70.5250 117 -70.5451 118 -70.6563 119 -71.1468 120 -70.7693 121 -77.2290 122 -75.8026 123 -75.7750 124 -75.8980 125 -75.9609 126 -76.8221 127 -76.0602 128 -76.1516 129 -76.1035 130 -76.1165 131 -77.2658 132 -76.0523 133 -75.9021 134 -75.4852 135 -75.7059 136 -77.1645 137 -75.8075 138 -75.9878 139 -75.9708 140 -75.8543 141 -77.0991 142 -76.6582 143 -76.4003 144 -76.0302 145 -75.9444 146 -37.9157 147 -38.0645 148 -37.5813 149 -37.5817 150 -37.7106 151 -37.7129 152 -37.4483 153 -37.4835 154 -37.7142 155 -37.6216 156 -38.3883 157 -38.1919 158 -37.2417 159 -37.3841 160 -36.9108 161 -37.2568 162 -37.2958 163 -37.3835 164 -37.5432 165 -37.4010 166 -38.2481 167 -38.0826 168 -37.2074 169 -37.6817 170 -37.3694 171 -37.3937 172 -37.5833 173 -37.6848 174 -38.0023 175 -37.8280 176 -38.1441 177 -38.2310 178 -37.2320 179 -37.6539 180 -37.3347 181 -37.1769 182 -37.8362 183 -38.0724 184 -38.1447 185 -37.7087 186 -38.3047 187 -38.3430 188 -37.6646 189 -37.7221 190 -37.5594 191 -37.7949 192 -36.8406 193 -36.9987 194 -37.3069 195 -37.5397 196 -39.7926 197 -36.7767 E-fermi : -0.3462 XC(G=0): -7.3907 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9492 2.00000 2 -22.6771 2.00000 3 -22.6606 2.00000 4 -22.5997 2.00000 5 -22.5938 2.00000 6 -22.5452 2.00000 7 -22.5419 2.00000 8 -22.5065 2.00000 9 -22.4230 2.00000 10 -22.4071 2.00000 11 -22.3679 2.00000 12 -22.3651 2.00000 13 -22.3250 2.00000 14 -22.2542 2.00000 15 -22.1889 2.00000 16 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0.000519 -0.012521 9.30976 10.52440 4.66579 -0.029142 0.014831 0.001210 3.78318 11.03567 6.71726 0.038866 0.059209 0.084265 12.17260 4.83718 12.11562 -0.037344 -0.085219 0.032908 12.53121 8.94795 10.06898 0.010466 0.048067 -0.027009 3.09870 6.20284 2.44344 -0.001839 -0.091586 0.052548 3.32537 10.44825 0.60365 0.034149 0.111779 -0.003945 12.25817 11.42164 12.63818 -0.014939 0.004456 -0.008582 7.76699 1.03496 10.18270 0.013253 -0.091100 0.005583 4.79574 3.80843 7.97592 -0.008656 0.029091 -0.006535 9.76103 5.71255 13.28036 0.009160 -0.026074 0.005619 6.48225 8.38473 11.40138 0.018494 0.045033 0.011641 10.93739 2.75510 2.61612 0.011371 -0.006605 0.001539 11.94391 11.22231 5.04831 -0.007026 -0.013784 -0.008965 1.50642 1.26949 4.57699 0.039989 0.030896 -0.005523 10.34770 13.24655 10.31021 -0.004218 0.010502 -0.020791 2.25447 3.70138 11.02723 0.004785 0.004775 -0.012039 1.23203 1.01254 10.84259 0.034778 -0.021754 0.029882 4.70753 4.40166 5.11607 -0.069555 -0.103505 -0.035124 8.18392 7.40873 4.87415 0.002719 0.021626 0.004295 2.02676 8.05680 9.15287 -0.023034 -0.035586 -0.000908 5.94094 10.54887 9.39067 0.032143 0.071012 0.034206 6.19873 1.43940 3.14788 0.047405 -0.014339 0.032236 10.52322 5.63667 9.00880 0.019884 -0.018780 -0.030895 13.05819 4.87877 5.21259 0.025323 -0.034468 -0.010993 8.77705 10.83069 6.93534 0.002220 0.009874 -0.046027 10.24260 9.63730 2.71473 0.001198 0.003779 -0.015193 1.35069 9.87136 11.91563 0.016378 0.038179 -0.000454 1.04090 5.23405 0.46927 -0.018960 -0.041278 0.005581 5.22981 10.31110 2.41094 0.018744 0.013794 -0.010310 5.38784 11.56998 4.54531 0.013126 0.014359 0.015390 2.21585 9.16359 6.19034 -0.016166 -0.010830 0.005623 2.06995 7.89336 4.05802 -0.018796 -0.018246 -0.016983 6.49847 11.50422 6.69912 -0.008443 -0.034276 -0.017977 7.52017 0.08796 7.70681 0.033089 0.004336 0.010701 3.60725 1.72139 8.49898 0.013943 0.035108 0.025588 2.57965 13.08309 7.49490 -0.011220 -0.002804 -0.000033 5.36797 6.16562 9.68862 -0.026555 0.071894 -0.002458 8.93967 3.28004 11.85840 0.026389 -0.068729 0.004430 10.28798 7.65200 0.78016 -0.022353 -0.016138 0.005448 12.03301 9.38396 0.84850 0.016474 -0.004085 0.014007 10.14532 11.43193 11.03905 0.027645 0.019480 -0.008377 8.40410 9.69212 10.93708 -0.010453 0.005861 -0.023461 1.24711 11.78734 0.10239 -0.000475 0.002252 0.000577 1.81063 12.47357 2.42280 0.006379 -0.000203 0.006915 11.07629 13.00245 3.24995 -0.001633 0.005174 0.009768 10.51565 12.21645 0.97735 0.008254 0.002356 0.000038 1.47852 1.82865 7.60889 0.018307 0.008585 0.012804 10.92197 12.15945 7.70691 -0.014675 -0.017713 -0.012693 9.80773 1.10898 11.93822 0.005116 -0.004320 0.000998 9.16276 1.88193 0.71177 -0.002161 -0.005514 -0.002681 13.28676 2.66900 1.64441 0.000309 -0.000176 0.007133 0.48713 1.84763 12.88584 -0.003487 -0.002921 0.001445 8.97143 4.04738 1.18299 -0.000627 0.002637 -0.002619 7.05465 5.22054 2.22817 -0.012076 0.005935 0.006158 8.49817 4.11902 6.12691 -0.008071 0.002143 0.004343 10.39943 2.88665 5.07230 0.009646 -0.000700 -0.008235 7.26829 9.06018 7.22154 0.010932 0.038477 0.026518 3.14578 6.12044 7.16646 -0.015833 -0.036403 -0.025518 1.12314 10.08808 9.28596 0.010823 -0.035982 -0.015898 13.42993 12.07498 9.93695 -0.026408 -0.002647 -0.000978 3.59262 0.33105 11.54229 -0.010829 0.034313 0.008533 4.76181 11.62226 11.03336 0.024456 -0.014158 0.008012 13.22961 3.35120 11.21736 0.001788 0.026476 0.036423 11.51026 3.40939 9.42223 -0.003997 -0.007322 0.009044 1.17895 4.98595 6.92180 -0.004023 -0.000522 -0.004982 2.91286 4.38274 8.57904 0.017980 0.002168 -0.009539 11.82848 7.25091 3.71756 0.018262 -0.025072 -0.032249 9.73620 8.38438 8.21803 -0.020462 0.024922 0.024943 7.80225 10.58556 2.44526 0.010713 -0.030775 0.008285 6.37109 12.47576 1.72743 -0.012472 -0.010888 -0.021458 7.85370 1.43046 5.00697 -0.019096 0.031030 -0.008146 9.29544 12.93647 5.73205 0.011674 0.008496 0.018937 4.00437 2.69082 3.03830 -0.001477 0.007824 -0.001677 2.83022 3.43347 0.96038 -0.002448 0.010036 0.000163 5.88249 1.53304 12.04959 0.006975 -0.006123 -0.005593 7.07324 0.85862 0.62302 0.009832 -0.002493 -0.001490 11.27581 6.59855 10.34138 0.026622 -0.002385 0.024573 3.75947 2.86260 12.19826 -0.009844 -0.001206 0.006302 ----------------------------------------------------------------------------------- total drift: -0.057289 -0.024158 0.027239 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4026768467 eV energy without entropy= -1428.4520223081 energy(sigma->0) = -1428.41912533 d Force = 0.1139529E-02[-0.363E-04, 0.232E-02] d Energy = 0.1135113E-02 0.442E-05 d Force =-0.1030359E+02[-0.103E+02,-0.103E+02] d Ewald =-0.1030358E+02-0.118E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1749070E-01 (-0.4560655E+00) number of electron 692.0000035 magnetization augmentation part 29.5030803 magnetization free energy = -0.142838518663E+04 energy without entropy= -0.142843466772E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.8930034E-02 (-0.1314668E-01) number of electron 692.0000035 magnetization augmentation part 29.5095341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8704 0.8704 free energy = -0.142839411667E+04 energy without entropy= -0.142844362586E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1366671E-02 (-0.3839349E-03) number of electron 692.0000035 magnetization augmentation part 29.5027454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3462 0.9472 1.7452 free energy = -0.142839274999E+04 energy without entropy= -0.142844202034E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.1786298E-03 (-0.2981325E-03) number of electron 692.0000035 magnetization augmentation part 29.5001927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3575 2.1784 0.9471 0.9471 free energy = -0.142839257136E+04 energy without entropy= -0.142844147085E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.5957685E-05 (-0.4888181E-04) number of electron 692.0000035 magnetization augmentation part 29.5033068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 2.3429 0.9380 1.0187 1.0187 free energy = -0.142839257732E+04 energy without entropy= -0.142844137156E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1523484E-05 (-0.8079504E-05) number of electron 692.0000035 magnetization augmentation part 29.5033068 magnetization free energy = -0.142839257580E+04 energy without entropy= -0.142844133297E+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 -57.1124 2 -55.2008 3 -55.2196 4 -57.1384 5 -55.0604 6 -55.2677 7 -55.2825 8 -55.1666 9 -57.2012 10 -57.2246 11 -55.3123 12 -54.3942 13 -54.2804 14 -55.8233 15 -54.3318 16 -54.4485 17 -55.6288 18 -54.2078 19 -54.3036 20 -55.3459 21 -54.3637 22 -54.1974 23 -57.3764 24 -55.4901 25 -55.4846 26 -57.4252 27 -55.3898 28 -55.4972 29 -55.4594 30 -55.3062 31 -57.3576 32 -57.4084 33 -55.2684 34 -54.0770 35 -54.0315 36 -55.3892 37 -53.8306 38 -54.0954 39 -55.5324 40 -54.0972 41 -54.2655 42 -55.2139 43 -54.2271 44 -54.0873 45 -57.2731 46 -55.2961 47 -55.3771 48 -57.2642 49 -55.2426 50 -55.4460 51 -55.2125 52 -55.1625 53 -56.9025 54 -57.4457 55 -55.3273 56 -54.1621 57 -54.2507 58 -55.6546 59 -54.1329 60 -54.2277 61 -55.9415 62 -54.3447 63 -54.5232 64 -55.3633 65 -54.6305 66 -54.4730 67 -57.1783 68 -55.3565 69 -55.3580 70 -57.2497 71 -55.1983 72 -55.3040 73 -55.3441 74 -55.2766 75 -57.2835 76 -57.1351 77 -55.2590 78 -54.1240 79 -54.1807 80 -55.7061 81 -54.0886 82 -54.1373 83 -56.4050 84 -54.9667 85 -54.9729 86 -55.9879 87 -55.1430 88 -54.5785 89 -57.8279 90 -55.5488 91 -55.5544 92 -57.6670 93 -55.3626 94 -55.3895 95 -55.3728 96 -55.3532 97 -57.3049 98 -57.2444 99 -55.3926 100 -54.4999 101 -54.3873 102 -55.8149 103 -54.2655 104 -54.4711 105 -55.4154 106 -53.7441 107 -53.8112 108 -53.6143 109 -53.9443 110 -54.0114 111 -70.2359 112 -70.5819 113 -70.8783 114 -70.8285 115 -70.6463 116 -70.5228 117 -70.5692 118 -70.6667 119 -71.1433 120 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-36.7749 E-fermi : -0.3386 XC(G=0): -7.3936 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9483 2.00000 2 -22.6720 2.00000 3 -22.6391 2.00000 4 -22.5892 2.00000 5 -22.5705 2.00000 6 -22.5307 2.00000 7 -22.5263 2.00000 8 -22.5016 2.00000 9 -22.4161 2.00000 10 -22.3935 2.00000 11 -22.3373 2.00000 12 -22.3065 2.00000 13 -22.2920 2.00000 14 -22.2560 2.00000 15 -22.1504 2.00000 16 -22.0405 2.00000 17 -22.0290 2.00000 18 -21.9408 2.00000 19 -21.8716 2.00000 20 -21.8056 2.00000 21 -21.7918 2.00000 22 -21.7743 2.00000 23 -21.7639 2.00000 24 -21.6625 2.00000 25 -21.4527 2.00000 26 -20.2457 2.00000 27 -19.9294 2.00000 28 -19.8600 2.00000 29 -19.8546 2.00000 30 -19.7320 2.00000 31 -19.6931 2.00000 32 -19.6784 2.00000 33 -19.6659 2.00000 34 -19.6259 2.00000 35 -19.3312 2.00000 36 -18.1305 2.00000 37 -18.0710 2.00000 38 -17.9242 2.00000 39 -17.9000 2.00000 40 -17.6967 2.00000 41 -17.2490 2.00000 42 -17.0896 2.00000 43 -17.0731 2.00000 44 -16.9316 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-18.57153 -79.30103 -74.24338 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.9853988 -11.6185701 -18.2321846 0.6323043 0.6623151 4.1250188 in kB -13.8238955 -7.6536024 -12.0102467 0.4165234 0.4362926 2.7173097 external PRESSURE = -11.1625815 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.013072 -0.004066 9.80748 1.10843 11.93781 -0.001971 -0.005993 0.000932 9.16230 1.88147 0.71153 0.020095 -0.002739 -0.005156 13.28723 2.66917 1.64533 -0.000791 -0.003212 -0.001613 0.48744 1.84743 12.88584 -0.004088 -0.003035 0.004224 8.97142 4.04755 1.18272 0.003899 -0.002063 0.021775 7.05320 5.22142 2.22806 -0.006140 0.001852 -0.008876 8.49763 4.11917 6.12733 0.001512 -0.003279 -0.040156 10.40081 2.88606 5.07222 0.009661 0.000737 -0.000551 7.27004 9.06338 7.22318 -0.026336 -0.000151 0.015912 3.14370 6.11754 7.16490 0.026264 0.002285 -0.018660 1.12287 10.08399 9.28406 0.018762 0.022004 0.011229 13.42798 12.07496 9.93686 0.122364 -0.006566 0.021097 3.59283 0.33536 11.54400 -0.011081 -0.009527 -0.005087 4.76357 11.62117 11.03385 -0.103156 0.008097 -0.023185 13.22989 3.35304 11.21926 0.005054 0.020668 0.013155 11.50995 3.40883 9.42290 0.043712 0.008230 -0.005368 1.17882 4.98626 6.92073 -0.003948 -0.005396 -0.002137 2.91372 4.38279 8.57835 0.011708 -0.000246 -0.003671 11.82957 7.24925 3.71544 -0.018263 0.000537 0.039860 9.73479 8.38598 8.21996 0.032788 -0.010527 -0.080122 7.80297 10.58057 2.44417 -0.003313 -0.000467 0.002578 6.37039 12.47498 1.72611 0.061898 0.017422 0.085608 7.85234 1.43574 5.00818 -0.004597 0.025802 0.009737 9.29640 12.93703 5.73356 -0.074743 -0.007794 -0.105201 4.00403 2.69152 3.03868 0.011613 -0.001332 -0.026887 2.82893 3.43493 0.96057 -0.015618 0.016529 -0.000402 5.88312 1.53251 12.04912 -0.015454 0.007254 0.028729 7.07475 0.85793 0.62282 0.002596 0.001892 0.002588 11.27601 6.59770 10.34176 0.024327 0.005542 0.022225 3.75832 2.86273 12.19810 0.004855 -0.008093 0.008135 ----------------------------------------------------------------------------------- total drift: -0.038899 -0.036088 0.032530 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.3925757985 eV energy without entropy= -1428.4413329682 energy(sigma->0) = -1428.40882819 d Force =-0.1001620E-01[-0.450E-01, 0.249E-01] d Energy =-0.1010105E-01 0.848E-04 d Force = 0.4474344E+02[ 0.446E+02, 0.449E+02] d Ewald = 0.4474331E+02 0.134E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.010101 1 .order 0.010016 -0.024922 0.044955 (g-gl).g = 0.331E-01 g.g = 0.336E-01 gl.gl = 0.451E-01 g(Force) = 0.336E-01 g(Stress)= 0.000E+00 ortho = 0.197E-03 gamma = 0.73469 trial = 0.73914 opt step = 0.26239 (harmonic = 0.26362) maximal distance =0.00282963 next E = -1428.407097 (d E = -0.00442) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1143580E-01 (-0.1896555E+00) number of electron 692.0000032 magnetization augmentation part 29.5266098 magnetization free energy = -0.142840401312E+04 energy without entropy= -0.142845256371E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.3667388E-02 (-0.5345988E-02) number of electron 692.0000032 magnetization augmentation part 29.5227728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8796 0.8796 free energy = -0.142840768051E+04 energy without entropy= -0.142845620420E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.5437277E-03 (-0.1568922E-03) number of electron 692.0000032 magnetization augmentation part 29.5268621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3559 0.9514 1.7604 free energy = -0.142840713678E+04 energy without entropy= -0.142845578337E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.5674426E-04 (-0.1223244E-03) number of electron 692.0000032 magnetization augmentation part 29.5283389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 2.1817 0.9456 0.9456 free energy = -0.142840708004E+04 energy without entropy= -0.142845593070E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 5) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1446460E-05 (-0.1904044E-04) number of electron 692.0000032 magnetization augmentation part 29.5264156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 2.3436 0.9343 1.0237 1.0237 free energy = -0.142840708149E+04 energy without entropy= -0.142845596064E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 6) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.1377746E-05 (-0.3076235E-05) number of electron 692.0000032 magnetization augmentation part 29.5264156 magnetization free energy = -0.142840708286E+04 energy without entropy= -0.142845597263E+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 -55.1908 3 -55.2115 4 -57.1294 5 -55.0494 6 -55.2568 7 -55.2718 8 -55.1544 9 -57.1934 10 -57.2176 11 -55.3013 12 -54.3862 13 -54.2688 14 -55.8176 15 -54.3206 16 -54.4373 17 -55.6297 18 -54.2108 19 -54.3074 20 -55.3484 21 -54.3635 22 -54.2017 23 -57.3749 24 -55.4848 25 -55.4810 26 -57.4215 27 -55.3853 28 -55.4916 29 -55.4554 30 -55.3025 31 -57.3543 32 -57.4050 33 -55.2690 34 -54.0738 35 -54.0306 36 -55.3869 37 -53.8288 38 -54.0956 39 -55.5333 40 -54.0991 41 -54.2677 42 -55.2161 43 -54.2284 44 -54.0884 45 -57.2694 46 -55.2931 47 -55.3743 48 -57.2630 49 -55.2390 50 -55.4440 51 -55.2121 52 -55.1600 53 -56.9006 54 -57.4464 55 -55.3287 56 -54.1631 57 -54.2512 58 -55.6554 59 -54.1333 60 -54.2293 61 -55.9397 62 -54.3429 63 -54.5197 64 -55.3606 65 -54.6280 66 -54.4710 67 -57.1720 68 -55.3483 69 -55.3523 70 -57.2452 71 -55.1910 72 -55.2955 73 -55.3380 74 -55.2699 75 -57.2800 76 -57.1355 77 -55.2600 78 -54.1231 79 -54.1808 80 -55.7064 81 -54.0891 82 -54.1405 83 -56.4022 84 -54.9666 85 -54.9744 86 -55.9886 87 -55.1414 88 -54.5777 89 -57.8277 90 -55.5500 91 -55.5546 92 -57.6683 93 -55.3628 94 -55.3890 95 -55.3719 96 -55.3541 97 -57.3057 98 -57.2456 99 -55.3965 100 -54.4984 101 -54.3884 102 -55.8156 103 -54.2667 104 -54.4744 105 -55.4175 106 -53.7429 107 -53.8082 108 -53.6121 109 -53.9427 110 -54.0083 111 -70.2209 112 -70.5690 113 -70.8684 114 -70.8304 115 -70.6478 116 -70.5236 117 -70.5537 118 -70.6606 119 -71.1454 120 -70.7641 121 -77.2293 122 -75.8023 123 -75.7754 124 -75.8964 125 -75.9577 126 -76.8227 127 -76.0547 128 -76.1498 129 -76.1025 130 -76.1189 131 -77.2645 132 -76.0541 133 -75.8997 134 -75.4866 135 -75.7083 136 -77.1651 137 -75.8032 138 -75.9857 139 -75.9701 140 -75.8476 141 -77.0933 142 -76.6590 143 -76.3976 144 -76.0319 145 -75.9415 146 -37.9167 147 -38.0699 148 -37.5756 149 -37.5906 150 -37.7088 151 -37.7217 152 -37.4455 153 -37.4656 154 -37.7106 155 -37.6063 156 -38.3786 157 -38.1798 158 -37.2411 159 -37.3698 160 -36.9122 161 -37.2411 162 -37.2939 163 -37.3794 164 -37.5398 165 -37.3983 166 -38.2497 167 -38.0798 168 -37.2071 169 -37.6775 170 -37.3679 171 -37.3917 172 -37.5796 173 -37.6867 174 -37.9963 175 -37.8292 176 -38.1428 177 -38.2300 178 -37.2276 179 -37.6350 180 -37.3303 181 -37.1581 182 -37.8341 183 -38.0688 184 -38.1471 185 -37.7085 186 -38.2948 187 -38.3285 188 -37.6661 189 -37.7023 190 -37.5602 191 -37.7740 192 -36.8365 193 -37.0024 194 -37.3006 195 -37.5405 196 -39.7949 197 -36.7755 E-fermi : -0.3424 XC(G=0): -7.3917 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9489 2.00000 2 -22.6745 2.00000 3 -22.6552 2.00000 4 -22.5911 2.00000 5 -22.5887 2.00000 6 -22.5395 2.00000 7 -22.5340 2.00000 8 -22.5039 2.00000 9 -22.4204 2.00000 10 -22.4014 2.00000 11 -22.3565 2.00000 12 -22.3453 2.00000 13 -22.3133 2.00000 14 -22.2534 2.00000 15 -22.1751 2.00000 16 -22.0563 2.00000 17 -22.0454 2.00000 18 -21.9383 2.00000 19 -21.8860 2.00000 20 -21.8399 2.00000 21 -21.8361 2.00000 22 -21.8108 2.00000 23 -21.7595 2.00000 24 -21.6931 2.00000 25 -21.4453 2.00000 26 -20.2518 2.00000 27 -19.9336 2.00000 28 -19.8684 2.00000 29 -19.8636 2.00000 30 -19.7357 2.00000 31 -19.6971 2.00000 32 -19.6869 2.00000 33 -19.6676 2.00000 34 -19.6291 2.00000 35 -19.3303 2.00000 36 -18.1401 2.00000 37 -18.0785 2.00000 38 -17.9307 2.00000 39 -17.9032 2.00000 40 -17.7040 2.00000 41 -17.2534 2.00000 42 -17.0951 2.00000 43 -17.0794 2.00000 44 -16.9384 2.00000 45 -16.8627 2.00000 46 -16.8051 2.00000 47 -16.7268 2.00000 48 -16.6472 2.00000 49 -16.5515 2.00000 50 -16.3614 2.00000 51 -15.9855 2.00000 52 -15.9157 2.00000 53 -15.8229 2.00000 54 -15.7107 2.00000 55 -15.5762 2.00000 56 -15.3245 2.00000 57 -15.2549 2.00000 58 -15.2332 2.00000 59 -15.0426 2.00000 60 -14.9637 2.00000 61 -14.9470 2.00000 62 -14.7435 2.00000 63 -14.7137 2.00000 64 -14.6825 2.00000 65 -14.3807 2.00000 66 -14.3002 2.00000 67 -14.2522 2.00000 68 -14.1821 2.00000 69 -14.1559 2.00000 70 -14.1338 2.00000 71 -14.0459 2.00000 72 -13.9873 2.00000 73 -13.9441 2.00000 74 -13.9322 2.00000 75 -13.8856 2.00000 76 -13.8274 2.00000 77 -13.6640 2.00000 78 -13.5985 2.00000 79 -13.4431 2.00000 80 -13.3359 2.00000 81 -13.0007 2.00000 82 -12.8767 2.00000 83 -12.8578 2.00000 84 -12.7715 2.00000 85 -12.6136 2.00000 86 -12.5360 2.00000 87 -12.5238 2.00000 88 -12.4564 2.00000 89 -12.3986 2.00000 90 -12.2380 2.00000 91 -12.1391 2.00000 92 -11.9716 2.00000 93 -11.9510 2.00000 94 -11.7039 2.00000 95 -11.6815 2.00000 96 -11.5758 2.00000 97 -11.4268 2.00000 98 -11.4056 2.00000 99 -11.2791 2.00000 100 -11.1806 2.00000 101 -11.1294 2.00000 102 -11.0264 2.00000 103 -11.0009 2.00000 104 -10.9578 2.00000 105 -10.9320 2.00000 106 -10.8551 2.00000 107 -10.7935 2.00000 108 -10.6453 2.00000 109 -10.6086 2.00000 110 -10.5240 2.00000 111 -10.5036 2.00000 112 -10.4827 2.00000 113 -10.3744 2.00000 114 -10.3355 2.00000 115 -10.2887 2.00000 116 -10.2320 2.00000 117 -10.2259 2.00000 118 -10.1570 2.00000 119 -10.1383 2.00000 120 -10.0569 2.00000 121 -10.0099 2.00000 122 -9.9631 2.00000 123 -9.8753 2.00000 124 -9.7543 2.00000 125 -9.6661 2.00000 126 -9.5259 2.00000 127 -9.4248 2.00000 128 -9.3746 2.00000 129 -9.2778 2.00000 130 -9.1718 2.00000 131 -9.1351 2.00000 132 -9.0727 2.00000 133 -9.0552 2.00000 134 -9.0008 2.00000 135 -8.9082 2.00000 136 -8.8159 2.00000 137 -8.7742 2.00000 138 -8.7569 2.00000 139 -8.7399 2.00000 140 -8.6600 2.00000 141 -8.6484 2.00000 142 -8.4199 2.00000 143 -8.3554 2.00000 144 -8.3026 2.00000 145 -8.2361 2.00000 146 -8.1028 2.00000 147 -8.0642 2.00000 148 -8.0466 2.00000 149 -7.9812 2.00000 150 -7.8680 2.00000 151 -7.8265 2.00000 152 -7.8115 2.00000 153 -7.7562 2.00000 154 -7.7457 2.00000 155 -7.6752 2.00000 156 -7.6301 2.00000 157 -7.5885 2.00000 158 -7.5317 2.00000 159 -7.4844 2.00000 160 -7.3852 2.00000 161 -7.3495 2.00000 162 -7.3008 2.00000 163 -7.2567 2.00000 164 -7.1728 2.00000 165 -7.1511 2.00000 166 -7.1126 2.00000 167 -7.1036 2.00000 168 -7.0838 2.00000 169 -7.0742 2.00000 170 -7.0671 2.00000 171 -7.0053 2.00000 172 -6.9844 2.00000 173 -6.9715 2.00000 174 -6.9628 2.00000 175 -6.9235 2.00000 176 -6.8891 2.00000 177 -6.8660 2.00000 178 -6.8428 2.00000 179 -6.8113 2.00000 180 -6.7775 2.00000 181 -6.7677 2.00000 182 -6.7513 2.00000 183 -6.7009 2.00000 184 -6.6944 2.00000 185 -6.6439 2.00000 186 -6.6397 2.00000 187 -6.6110 2.00000 188 -6.5923 2.00000 189 -6.5447 2.00000 190 -6.5273 2.00000 191 -6.4744 2.00000 192 -6.4311 2.00000 193 -6.4127 2.00000 194 -6.3940 2.00000 195 -6.3529 2.00000 196 -6.3336 2.00000 197 -6.3291 2.00000 198 -6.3115 2.00000 199 -6.2914 2.00000 200 -6.2448 2.00000 201 -6.2265 2.00000 202 -6.1811 2.00000 203 -6.1518 2.00000 204 -6.1339 2.00000 205 -6.1057 2.00000 206 -6.0773 2.00000 207 -6.0650 2.00000 208 -6.0532 2.00000 209 -6.0036 2.00000 210 -5.9868 2.00000 211 -5.9610 2.00000 212 -5.9495 2.00000 213 -5.9053 2.00000 214 -5.8956 2.00000 215 -5.8706 2.00000 216 -5.8643 2.00000 217 -5.8440 2.00000 218 -5.8199 2.00000 219 -5.8107 2.00000 220 -5.7790 2.00000 221 -5.7530 2.00000 222 -5.7251 2.00000 223 -5.7073 2.00000 224 -5.6647 2.00000 225 -5.6444 2.00000 226 -5.6363 2.00000 227 -5.5926 2.00000 228 -5.5728 2.00000 229 -5.5274 2.00000 230 -5.5052 2.00000 231 -5.4854 2.00000 232 -5.4703 2.00000 233 -5.4674 2.00000 234 -5.4153 2.00000 235 -5.4071 2.00000 236 -5.3496 2.00000 237 -5.3299 2.00000 238 -5.3058 2.00000 239 -5.2794 2.00000 240 -5.2564 2.00000 241 -5.2344 2.00000 242 -5.2065 2.00000 243 -5.1903 2.00000 244 -5.1599 2.00000 245 -5.1381 2.00000 246 -5.1270 2.00000 247 -5.0698 2.00000 248 -5.0560 2.00000 249 -5.0439 2.00000 250 -5.0287 2.00000 251 -5.0094 2.00000 252 -4.9587 2.00000 253 -4.9286 2.00000 254 -4.9178 2.00000 255 -4.8873 2.00000 256 -4.8648 2.00000 257 -4.8017 2.00000 258 -4.7923 2.00000 259 -4.7714 2.00000 260 -4.7360 2.00000 261 -4.7189 2.00000 262 -4.6814 2.00000 263 -4.6459 2.00000 264 -4.5959 2.00000 265 -4.5796 2.00000 266 -4.5132 2.00000 267 -4.4371 2.00000 268 -4.3521 2.00000 269 -4.2999 2.00000 270 -4.2720 2.00000 271 -4.2469 2.00000 272 -4.1027 2.00000 273 -4.1001 2.00000 274 -4.0666 2.00000 275 -4.0360 2.00000 276 -3.9457 2.00000 277 -3.9454 2.00000 278 -3.8208 2.00000 279 -3.7661 2.00000 280 -3.6587 2.00000 281 -3.5585 2.00000 282 -3.5193 2.00000 283 -3.4114 2.00000 284 -3.3993 2.00000 285 -3.3771 2.00000 286 -3.3601 2.00000 287 -3.2254 2.00000 288 -3.0891 2.00000 289 -3.0186 2.00000 290 -2.9419 2.00000 291 -2.8938 2.00000 292 -2.8610 2.00000 293 -2.8338 2.00000 294 -2.8265 2.00000 295 -2.8044 2.00000 296 -2.7706 2.00000 297 -2.7360 2.00000 298 -2.7082 2.00000 299 -2.6971 2.00000 300 -2.6350 2.00000 301 -2.5883 2.00000 302 -2.5784 2.00000 303 -2.5516 2.00000 304 -2.5120 2.00000 305 -2.4675 2.00000 306 -2.4473 2.00000 307 -2.4263 2.00000 308 -2.3457 2.00000 309 -2.3285 2.00000 310 -2.3263 2.00000 311 -2.3058 2.00000 312 -2.2695 2.00000 313 -2.2540 2.00000 314 -2.2393 2.00000 315 -2.1901 2.00000 316 -2.1700 2.00000 317 -2.1386 2.00000 318 -2.0310 2.00000 319 -1.9428 2.00000 320 -1.8950 2.00000 321 -1.8552 2.00000 322 -1.8168 2.00000 323 -1.8065 2.00000 324 -1.7712 2.00000 325 -1.7608 2.00000 326 -1.7442 2.00000 327 -1.7281 2.00000 328 -1.6983 2.00000 329 -1.6435 2.00000 330 -1.5997 2.00000 331 -1.5937 2.00000 332 -1.5165 2.00000 333 -1.4994 2.00000 334 -1.4537 2.00000 335 -1.4471 2.00000 336 -1.4225 2.00000 337 -1.4019 2.00000 338 -1.3604 2.00000 339 -1.3351 2.00000 340 -1.2645 2.00000 341 -1.1550 2.00000 342 -0.8407 2.00241 343 -0.6668 2.04410 344 -0.5933 2.07066 345 -0.5001 1.97418 346 -0.4793 1.90865 347 0.5295 -0.00000 348 0.6247 -0.00000 349 0.8240 -0.00000 350 0.8835 -0.00000 351 1.0700 -0.00000 352 1.2037 -0.00000 353 1.6608 -0.00000 354 1.6785 -0.00000 355 1.8245 -0.00000 356 1.8474 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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 -4.288 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 9.118 -4.353 -0.448 -0.025 -0.312 -0.105 -0.002 -0.070 -4.353 2.229 0.283 0.049 0.239 0.067 0.002 0.045 -0.448 0.283 1.882 -0.200 0.249 0.203 -0.039 0.035 -0.025 0.049 -0.200 1.397 0.207 -0.039 0.119 0.027 -0.312 0.239 0.249 0.207 1.531 0.035 0.027 0.131 -0.105 0.067 0.203 -0.039 0.035 0.026 -0.007 0.006 -0.002 0.002 -0.039 0.119 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 -3810.91340 27.23770 -3012.81322 -198.50111 2246.29910 1112.37270 Hartree 5989.37250 9628.09128 6486.00815 -320.24275 1141.78918 201.89977 E(xc) -2773.23955 -2775.37377 -2772.93416 0.99699 5.77536 4.87776 Local -10815.44581-18389.02291-12168.86656 545.49937 -3316.57866 -1234.87084 n-local -1260.75819 -1259.88984 -1258.63839 -8.01165 -0.27548 -5.22144 augment 136.94255 139.31754 140.68943 -0.37965 2.29797 0.26070 Kinetic 11611.12901 11716.13239 11665.56243 -18.20636 -79.07022 -74.61772 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.0953450 -8.6900679 -16.1747681 1.1548384 0.2372470 4.7009300 in kB -11.9201051 -5.7244845 -10.6549466 0.7607368 0.1562838 3.0966848 external PRESSURE = -9.4331788 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.481E+02 -.144E+02 -.765E+02 0.517E+02 0.155E+02 0.788E+02 -.357E+01 -.113E+01 -.227E+01 -.677E-03 -.674E-03 0.772E-03 -.559E+02 0.692E+02 -.963E+02 0.564E+02 -.698E+02 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0.259E+02 0.247E+02 0.166E+02 -.274E+02 -.297E+02 -.221E+01 0.150E+01 0.507E+01 0.766E-04 -.244E-03 0.186E-04 -.398E+02 0.357E+02 0.208E+02 0.447E+02 -.386E+02 -.213E+02 -.495E+01 0.292E+01 0.471E+00 -.512E-04 -.184E-03 0.149E-03 0.562E+02 0.216E+01 0.315E+02 -.617E+02 -.399E+01 -.358E+02 0.557E+01 0.182E+01 0.430E+01 -.104E-03 0.112E-03 0.738E-04 0.914E+01 -.182E+02 0.175E+02 -.121E+02 0.200E+02 -.224E+02 0.290E+01 -.183E+01 0.485E+01 0.228E-03 -.270E-03 0.998E-04 ----------------------------------------------------------------------------------------------- 0.862E+01 0.494E+01 0.607E+02 0.123E-11 0.277E-12 -.142E-13 -.868E+01 -.497E+01 -.607E+02 0.781E-02 0.519E-02 0.188E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59930 5.95552 11.86959 -0.036805 0.020177 -0.031085 0.29533 6.65221 12.46504 0.017188 -0.005537 0.019704 0.38486 7.92639 11.88578 0.008378 -0.008936 0.013993 12.77569 8.04494 10.85488 -0.029464 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0.006153 7.05414 5.22085 2.22813 -0.010001 0.004435 0.000707 8.49798 4.11907 6.12706 -0.004695 0.000179 -0.011460 10.39992 2.88644 5.07227 0.009582 -0.000165 -0.005604 7.26891 9.06132 7.22212 -0.002122 0.024818 0.022716 3.14504 6.11941 7.16590 -0.000977 -0.022782 -0.023087 1.12305 10.08663 9.28528 0.013523 -0.015500 -0.006313 13.42924 12.07498 9.93692 0.026851 -0.003988 0.006935 3.59269 0.33258 11.54290 -0.010888 0.018706 0.003730 4.76244 11.62187 11.03353 -0.021163 -0.006271 -0.003266 13.22971 3.35186 11.21804 0.002962 0.024288 0.028067 11.51015 3.40919 9.42247 0.013212 -0.001835 0.003815 1.17890 4.98606 6.92142 -0.004048 -0.002413 -0.003808 2.91317 4.38276 8.57880 0.015493 0.001186 -0.007472 11.82887 7.25032 3.71681 0.005231 -0.016087 -0.006706 9.73570 8.38495 8.21872 -0.001513 0.012387 -0.012469 7.80250 10.58379 2.44487 0.005797 -0.020146 0.006066 6.37084 12.47549 1.72696 0.014243 -0.000688 0.016766 7.85322 1.43233 5.00740 -0.013913 0.029081 -0.001873 9.29578 12.93667 5.73259 -0.019231 0.002614 -0.025502 4.00425 2.69107 3.03843 0.003190 0.004484 -0.010677 2.82977 3.43399 0.96045 -0.007124 0.012222 -0.000068 5.88271 1.53285 12.04942 -0.001003 -0.001363 0.006643 7.07378 0.85838 0.62295 0.007273 -0.000961 -0.000041 11.27588 6.59825 10.34152 0.026247 0.000555 0.024123 3.75906 2.86264 12.19821 -0.004544 -0.003750 0.006919 ----------------------------------------------------------------------------------- total drift: -0.051910 -0.023388 0.033114 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4070828640 eV energy without entropy= -1428.4559726290 energy(sigma->0) = -1428.42337945 d Force = 0.1446232E-01[-0.715E-04, 0.290E-01] d Energy = 0.1450707E-01-0.447E-04 d Force =-0.2882878E+02[-0.289E+02,-0.288E+02] d Ewald =-0.2882874E+02-0.378E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1167033E-02 (-0.4860742E-01) number of electron 692.0000031 magnetization augmentation part 29.5246925 magnetization free energy = -0.142840824852E+04 energy without entropy= -0.142845712618E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.9737715E-03 (-0.1269364E-02) number of electron 692.0000031 magnetization augmentation part 29.5241834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9023 0.9023 free energy = -0.142840922229E+04 energy without entropy= -0.142845816959E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.8361629E-04 (-0.4795792E-04) number of electron 692.0000031 magnetization augmentation part 29.5236284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 1.0729 1.5656 free energy = -0.142840913867E+04 energy without entropy= -0.142845813786E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.2019395E-04 (-0.1680150E-04) number of electron 692.0000031 magnetization augmentation part 29.5239994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 2.2184 0.9175 0.9175 free energy = -0.142840911848E+04 energy without entropy= -0.142845815515E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 5) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.1940578E-05 (-0.3005826E-05) number of electron 692.0000031 magnetization augmentation part 29.5239994 magnetization free energy = -0.142840911654E+04 energy without entropy= -0.142845826239E+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 -55.1885 3 -55.2085 4 -57.1326 5 -55.0481 6 -55.2548 7 -55.2698 8 -55.1539 9 -57.1951 10 -57.2183 11 -55.3047 12 -54.3887 13 -54.2736 14 -55.8169 15 -54.3245 16 -54.4405 17 -55.6250 18 -54.2069 19 -54.3054 20 -55.3456 21 -54.3622 22 -54.1976 23 -57.3743 24 -55.4856 25 -55.4815 26 -57.4213 27 -55.3884 28 -55.4939 29 -55.4571 30 -55.3057 31 -57.3555 32 -57.4014 33 -55.2696 34 -54.0759 35 -54.0310 36 -55.3883 37 -53.8290 38 -54.0963 39 -55.5350 40 -54.1006 41 -54.2694 42 -55.2182 43 -54.2304 44 -54.0895 45 -57.2694 46 -55.2946 47 -55.3757 48 -57.2642 49 -55.2411 50 -55.4461 51 -55.2137 52 -55.1615 53 -56.9016 54 -57.4482 55 -55.3301 56 -54.1637 57 -54.2521 58 -55.6568 59 -54.1351 60 -54.2307 61 -55.9407 62 -54.3443 63 -54.5215 64 -55.3610 65 -54.6295 66 -54.4724 67 -57.1765 68 -55.3451 69 -55.3486 70 -57.2419 71 -55.1888 72 -55.2922 73 -55.3343 74 -55.2679 75 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-------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3812.95909 25.45040 -3015.66078 -197.12718 2244.71221 1112.10005 Hartree 5987.95538 9625.39062 6484.18600 -320.10535 1141.71718 201.81893 E(xc) -2773.14745 -2775.26422 -2772.84522 1.00167 5.77083 4.87619 Local -10812.05870-18384.33345-12164.52163 544.24125 -3315.25022 -1234.48032 n-local -1260.63455 -1259.67938 -1258.52369 -8.02276 -0.23291 -5.22558 augment 136.96037 139.30976 140.72061 -0.38375 2.30705 0.26116 Kinetic 11610.91905 11714.62468 11665.56488 -18.39121 -79.08253 -74.63832 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.1474436 -9.6840347 -16.2622924 1.2126837 -0.0583885 4.7121049 in kB -11.9544245 -6.3792490 -10.7126023 0.7988418 -0.0384628 3.1040461 external PRESSURE = -9.6820919 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now 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-0.011122 -0.004654 0.010459 7.64163 4.72592 4.23863 0.026841 -0.009996 -0.024986 8.58820 4.07032 5.03898 -0.012517 -0.000393 -0.007668 9.65092 3.38905 4.45957 -0.011209 0.008734 0.009069 5.40713 5.34565 5.40320 0.023167 0.051229 0.006370 5.13482 6.48419 6.35186 -0.029107 -0.011688 -0.002273 6.24457 7.33768 6.34416 -0.011315 -0.012808 -0.008622 7.18689 6.85180 5.31442 -0.051441 0.001536 0.028513 6.39341 8.41360 7.21471 0.003539 0.000356 -0.005269 5.32368 8.61713 8.07376 0.020417 -0.010988 -0.012777 4.16877 7.83308 8.03088 0.004437 0.005953 0.007150 4.04151 6.73360 7.18167 0.001022 -0.016023 -0.020179 3.16684 8.45310 8.94159 0.051007 0.016470 0.000635 5.12763 9.71244 9.05026 -0.033181 -0.028358 0.004558 3.06209 10.73458 10.01727 0.018715 0.001631 0.011482 1.69884 10.88567 9.74329 -0.016569 0.003310 -0.001328 1.02847 12.05247 10.09763 0.006881 -0.006563 0.001160 1.73356 13.12980 10.64026 -0.000206 -0.012012 0.006966 3.06333 12.93592 11.02733 0.004719 0.012776 0.015440 3.72168 11.74109 10.74301 -0.009225 -0.010563 -0.001148 1.49240 3.63085 10.05692 0.012513 0.002552 -0.002548 0.09200 3.05681 10.20932 -0.007445 0.017545 0.032641 12.56745 3.57733 9.22171 0.016167 0.005553 0.006998 12.96882 4.28373 8.14070 -0.017819 0.007694 -0.006489 0.90631 4.51008 7.86330 -0.013141 -0.002311 -0.011409 1.86148 4.16820 8.75708 0.013921 0.005951 0.009658 11.07785 5.83870 7.92870 -0.009123 -0.020748 0.019784 10.87074 6.96074 7.01354 -0.002012 0.021153 -0.018535 11.51709 6.67568 5.80196 0.003959 0.011371 -0.027853 12.30574 5.43608 5.98984 0.011276 -0.032801 -0.016457 11.39463 7.49759 4.68519 -0.003703 -0.007804 0.022331 10.63464 8.64056 4.90168 0.019061 -0.022939 -0.000211 10.11170 8.97386 6.15326 0.019941 -0.038891 0.026702 10.18708 8.14149 7.25644 0.005872 -0.003496 -0.002904 9.33360 10.21581 6.02850 -0.042206 0.058622 0.022950 10.10090 9.61797 3.92221 -0.022723 0.027115 0.023245 8.61515 11.63794 4.14369 -0.000198 0.001147 0.008578 7.82230 11.52098 2.99856 -0.003830 0.004541 -0.005128 7.02675 12.59024 2.58927 -0.005354 0.018140 0.006175 7.02948 0.37204 3.33977 0.010433 -0.022273 -0.003641 7.86790 0.49963 4.45220 -0.001697 0.018472 0.005645 8.66356 12.84538 4.85037 -0.008326 0.009990 -0.009088 5.58186 1.72251 1.94303 0.023038 -0.003763 0.026802 4.39165 2.44585 2.04839 -0.004986 0.008651 -0.005672 3.75025 2.85540 0.88292 -0.009130 0.005339 -0.008957 4.27752 2.53789 13.09818 -0.000558 -0.001958 0.004139 5.46378 1.80868 13.01769 -0.005263 0.001061 -0.002781 6.13630 1.40690 0.70034 -0.001457 0.007245 -0.003795 12.06020 6.84935 10.95192 0.005696 -0.008984 0.016585 3.39769 8.44869 1.83473 0.011080 -0.006068 0.008625 6.18812 2.13720 8.83359 -0.012134 -0.034322 -0.026743 8.39897 7.40808 12.36599 -0.001892 0.007005 0.031742 13.38812 12.94985 4.39467 0.010362 0.002021 -0.003930 12.28238 1.04574 10.90381 0.018333 0.010120 -0.014574 6.71756 5.60218 4.89426 -0.032124 -0.057614 -0.029208 3.76983 9.61633 9.48265 -0.023100 0.002161 0.023747 12.04745 5.00565 7.33513 0.022653 -0.040249 -0.016880 9.30838 10.52491 4.66615 0.002294 -0.000134 -0.028410 3.78411 11.03578 6.71968 -0.004179 -0.057534 -0.061307 12.17120 4.83451 12.11704 -0.004328 0.056415 -0.014652 12.53237 8.94934 10.06866 0.003937 -0.029330 0.014693 3.09763 6.20036 2.44382 -0.007602 -0.006227 -0.000332 3.32637 10.45123 0.60371 -0.001890 -0.032484 0.013386 12.25831 11.42278 12.63749 0.010123 0.014275 0.004373 7.76652 1.03098 10.18229 -0.035057 0.001569 -0.019110 4.79647 3.80985 7.97672 -0.007146 0.016377 -0.010620 9.76054 5.71105 13.27982 -0.002243 -0.012652 0.001615 6.48255 8.38892 11.40196 0.068733 -0.050288 0.024537 10.93792 2.75477 2.61631 -0.003546 0.001074 -0.004113 11.94305 11.22074 5.04772 0.047844 0.073197 0.011669 1.50779 1.27044 4.57762 -0.009966 -0.014149 0.012095 10.34659 13.24687 10.30882 0.012631 0.016254 -0.025130 2.25520 3.70181 11.02697 0.009597 0.013093 -0.001003 1.23302 1.01268 10.84436 -0.026213 0.009945 0.002248 4.70605 4.39869 5.11472 0.002270 -0.027863 -0.020030 8.18269 7.40957 4.87526 0.019393 0.017934 -0.010825 2.02715 8.05492 9.15232 -0.012147 -0.030445 -0.003765 5.94060 10.55101 9.39185 -0.003969 0.018065 0.009829 6.19986 1.44046 3.14868 -0.024445 0.032360 -0.039903 10.52396 5.63528 9.00813 0.008991 -0.018489 -0.010625 13.05955 4.87654 5.21241 -0.007933 -0.010202 0.024624 8.77599 10.83266 6.93443 0.018711 -0.013742 -0.042346 10.24270 9.63739 2.71453 0.002094 -0.002729 -0.007175 1.35176 9.87497 11.91510 0.008153 -0.021211 0.017619 1.03961 5.22998 0.47037 -0.008353 0.008526 -0.011102 5.23042 10.31170 2.41096 -0.003035 0.000591 0.008764 5.38945 11.57171 4.54639 -0.008184 -0.010016 0.010531 2.21534 9.16311 6.19010 0.000959 -0.004433 -0.013809 2.06803 7.89143 4.05683 -0.004706 -0.004098 -0.017790 6.49852 11.50139 6.69769 -0.016443 -0.013128 -0.008587 7.52081 0.08810 7.70739 -0.012145 -0.005799 0.001875 3.60764 1.72402 8.50081 0.021793 0.001527 0.006592 2.57982 13.08301 7.49491 -0.001342 -0.003497 -0.000590 5.36688 6.16960 9.68875 0.029237 0.008559 0.025089 8.94074 3.27634 11.85841 -0.026481 -0.007013 -0.018569 10.28666 7.65035 0.78122 -0.010872 0.017564 -0.010733 12.03328 9.38381 0.84857 0.005018 0.004056 -0.006187 10.14698 11.43426 11.03753 0.021268 0.012409 -0.009051 8.40436 9.69240 10.93635 0.019025 0.006856 0.005601 1.24728 11.78746 0.10238 0.009834 0.001738 -0.001286 1.81092 12.47355 2.42311 0.007760 -0.001957 0.006238 11.07621 13.00273 3.25043 0.004923 -0.001133 -0.002645 10.51618 12.21659 0.97733 -0.001753 0.000694 -0.006820 1.48032 1.82966 7.60963 -0.004549 -0.011128 0.008736 10.92078 12.15822 7.70622 0.015610 0.012000 -0.008516 9.80768 1.10853 11.93803 0.000852 -0.006294 -0.001352 9.16269 1.88154 0.71153 0.003150 -0.003326 -0.001051 13.28701 2.66905 1.64503 0.002524 -0.000671 0.003416 0.48718 1.84743 12.88592 0.011144 -0.004443 -0.002340 8.97145 4.04750 1.18303 0.006487 -0.000728 -0.007595 7.05356 5.22115 2.22813 0.001734 -0.004353 0.004366 8.49773 4.11911 6.12679 -0.002848 -0.001069 -0.007173 10.40047 2.88633 5.07208 0.013976 -0.002721 -0.001234 7.26917 9.06268 7.22313 -0.020797 0.002757 0.014336 3.14463 6.11817 7.16490 0.013341 -0.005267 -0.017640 1.12341 10.08539 9.28473 0.020447 0.005617 0.003031 13.42971 12.07485 9.93712 0.011428 0.002738 0.006491 3.59240 0.33396 11.54333 -0.012820 0.013592 0.001463 4.76211 11.62147 11.03352 -0.015118 -0.003316 0.000261 13.22986 3.35295 11.21926 0.010466 0.015770 0.004903 11.51050 3.40903 9.42271 0.001878 -0.000541 0.005777 1.17875 4.98605 6.92110 -0.000176 -0.003177 -0.005830 2.91381 4.38281 8.57844 0.013096 0.001041 -0.004539 11.82923 7.24951 3.71621 -0.003243 -0.009425 0.009494 9.73539 8.38563 8.21869 0.004324 0.004142 -0.017579 7.80282 10.58223 2.44486 0.001323 0.009293 0.016002 6.37115 12.47532 1.72724 0.003835 0.007620 0.009399 7.85253 1.43422 5.00757 -0.012526 0.026909 -0.001002 9.29536 12.93685 5.73207 -0.013169 0.003786 -0.016228 4.00429 2.69134 3.03817 -0.005127 0.008383 -0.001012 2.82930 3.43464 0.96048 -0.008710 0.011848 -0.004226 5.88280 1.53271 12.04954 -0.003687 -0.000461 0.009071 7.07428 0.85822 0.62291 -0.010328 0.009058 0.005067 11.27673 6.59811 10.34234 -0.034272 -0.013960 -0.024421 3.75871 2.86255 12.19839 -0.005418 -0.002385 -0.000015 ----------------------------------------------------------------------------------- total drift: -0.041148 -0.021382 0.037132 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4091165395 eV energy without entropy= -1428.4582623852 energy(sigma->0) = -1428.42549849 d Force = 0.2040307E-02[-0.512E-03, 0.459E-02] d Energy = 0.2033676E-02 0.663E-05 d Force = 0.6680523E+01[ 0.667E+01, 0.669E+01] d Ewald = 0.6680522E+01 0.144E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002034 1 .order -0.002040 -0.004593 0.000512 (g-gl).g = 0.716E-02 g.g = 0.710E-02 gl.gl = 0.336E-01 g(Force) = 0.710E-02 g(Stress)= 0.000E+00 ortho = 0.150E-03 gamma = 0.21339 trial = 0.64379 opt step = 0.57918 (harmonic = 0.57918) maximal distance =0.00207172 next E = -1428.409149 (d E = -0.00207) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1546000E-04 (-0.4906488E-03) number of electron 692.0000031 magnetization augmentation part 29.5241218 magnetization free energy = -0.142840913394E+04 energy without entropy= -0.142845831130E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.7970229E-05 (-0.1237805E-04) number of electron 692.0000031 magnetization augmentation part 29.5242144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8626 0.8626 free energy = -0.142840914191E+04 energy without entropy= -0.142845835955E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 3) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) : 0.1232300E-05 (-0.5621395E-06) number of electron 692.0000031 magnetization augmentation part 29.5242144 magnetization free energy = -0.142840914068E+04 energy without entropy= -0.142845837148E+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 -57.1074 2 -55.1887 3 -55.2086 4 -57.1323 5 -55.0480 6 -55.2549 7 -55.2698 8 -55.1539 9 -57.1948 10 -57.2182 11 -55.3035 12 -54.3879 13 -54.2724 14 -55.8161 15 -54.3234 16 -54.4397 17 -55.6248 18 -54.2067 19 -54.3051 20 -55.3452 21 -54.3618 22 -54.1974 23 -57.3745 24 -55.4854 25 -55.4810 26 -57.4212 27 -55.3876 28 -55.4936 29 -55.4566 30 -55.3050 31 -57.3554 32 -57.4020 33 -55.2699 34 -54.0758 35 -54.0313 36 -55.3887 37 -53.8294 38 -54.0964 39 -55.5356 40 -54.1010 41 -54.2697 42 -55.2186 43 -54.2306 44 -54.0899 45 -57.2697 46 -55.2945 47 -55.3754 48 -57.2645 49 -55.2407 50 -55.4458 51 -55.2135 52 -55.1613 53 -56.9016 54 -57.4474 55 -55.3306 56 -54.1643 57 -54.2527 58 -55.6573 59 -54.1355 60 -54.2311 61 -55.9410 62 -54.3445 63 -54.5216 64 -55.3611 65 -54.6296 66 -54.4726 67 -57.1763 68 -55.3450 69 -55.3484 70 -57.2425 71 -55.1884 72 -55.2919 73 -55.3341 74 -55.2677 75 -57.2763 76 -57.1303 77 -55.2539 78 -54.1197 79 -54.1757 80 -55.7012 81 -54.0849 82 -54.1366 83 -56.4065 84 -54.9714 85 -54.9768 86 -55.9909 87 -55.1438 88 -54.5805 89 -57.8263 90 -55.5525 91 -55.5576 92 -57.6690 93 -55.3671 94 -55.3926 95 -55.3753 96 -55.3580 97 -57.3014 98 -57.2465 99 -55.3950 100 -54.4991 101 -54.3871 102 -55.8164 103 -54.2657 104 -54.4734 105 -55.4203 106 -53.7473 107 -53.8118 108 -53.6155 109 -53.9458 110 -54.0123 111 -70.2330 112 -70.5675 113 -70.8656 114 -70.8286 115 -70.6527 116 -70.5262 117 -70.5551 118 -70.6486 119 -71.1457 120 -70.7575 121 -77.2170 122 -75.8045 123 -75.7772 124 -75.9021 125 -75.9581 126 -76.8247 127 -76.0530 128 -76.1528 129 -76.1071 130 -76.1077 131 -77.2637 132 -76.0482 133 -75.9016 134 -75.4847 135 -75.7118 136 -77.1565 137 -75.8141 138 -75.9834 139 -75.9709 140 -75.8441 141 -77.0919 142 -76.6549 143 -76.3978 144 -76.0210 145 -75.9461 146 -37.9052 147 -38.0613 148 -37.5771 149 -37.5872 150 -37.7111 151 -37.7213 152 -37.4397 153 -37.4634 154 -37.7076 155 -37.6091 156 -38.3676 157 -38.1731 158 -37.2378 159 -37.3736 160 -36.9110 161 -37.2396 162 -37.2974 163 -37.3825 164 -37.5383 165 -37.4033 166 -38.2455 167 -38.0715 168 -37.2093 169 -37.6798 170 -37.3704 171 -37.3963 172 -37.5852 173 -37.6839 174 -37.9967 175 -37.8333 176 -38.1320 177 -38.2243 178 -37.2214 179 -37.6355 180 -37.3274 181 -37.1564 182 -37.8311 183 -38.0732 184 -38.1491 185 -37.7104 186 -38.2940 187 -38.3271 188 -37.6619 189 -37.7039 190 -37.5606 191 -37.7749 192 -36.8436 193 -37.0058 194 -37.3014 195 -37.5401 196 -39.8187 197 -36.7791 E-fermi : -0.3434 XC(G=0): -7.3920 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9480 2.00000 2 -22.6597 2.00000 3 -22.6348 2.00000 4 -22.5919 2.00000 5 -22.5879 2.00000 6 -22.5346 2.00000 7 -22.5310 2.00000 8 -22.4967 2.00000 9 -22.4160 2.00000 10 -22.3963 2.00000 11 -22.3648 2.00000 12 -22.3490 2.00000 13 -22.3130 2.00000 14 -22.2565 2.00000 15 -22.1791 2.00000 16 -22.0588 2.00000 17 -22.0372 2.00000 18 -21.9324 2.00000 19 -21.8820 2.00000 20 -21.8481 2.00000 21 -21.8402 2.00000 22 -21.8236 2.00000 23 -21.7552 2.00000 24 -21.6964 2.00000 25 -21.4492 2.00000 26 -20.2518 2.00000 27 -19.9316 2.00000 28 -19.8638 2.00000 29 -19.8542 2.00000 30 -19.7358 2.00000 31 -19.6978 2.00000 32 -19.6866 2.00000 33 -19.6684 2.00000 34 -19.6237 2.00000 35 -19.3416 2.00000 36 -18.1371 2.00000 37 -18.0745 2.00000 38 -17.9318 2.00000 39 -17.8968 2.00000 40 -17.7037 2.00000 41 -17.2541 2.00000 42 -17.0928 2.00000 43 -17.0770 2.00000 44 -16.9376 2.00000 45 -16.8627 2.00000 46 -16.8051 2.00000 47 -16.7232 2.00000 48 -16.6461 2.00000 49 -16.5499 2.00000 50 -16.3650 2.00000 51 -15.9867 2.00000 52 -15.9139 2.00000 53 -15.8192 2.00000 54 -15.7104 2.00000 55 -15.5734 2.00000 56 -15.3260 2.00000 57 -15.2512 2.00000 58 -15.2273 2.00000 59 -15.0366 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0.012843 -0.001831 1.23294 1.01276 10.84427 -0.021449 0.005996 0.004517 4.70607 4.39878 5.11477 0.004542 -0.023311 -0.017993 8.18284 7.40957 4.87517 0.014008 0.015183 -0.008571 2.02707 8.05501 9.15236 -0.008121 -0.029658 -0.004566 5.94069 10.55095 9.39181 -0.006693 0.016373 0.008913 6.19976 1.44047 3.14866 -0.018845 0.026866 -0.037743 10.52390 5.63538 9.00818 0.009394 -0.019946 -0.010355 13.05948 4.87667 5.21241 -0.006495 -0.011381 0.023422 8.77606 10.83253 6.93449 0.014685 -0.008822 -0.039001 10.24270 9.63738 2.71453 0.001634 -0.002193 -0.005369 1.35169 9.87481 11.91510 0.008718 -0.017525 0.016377 1.03968 5.23018 0.47032 -0.009063 0.004971 -0.009910 5.23041 10.31168 2.41093 -0.003147 0.000669 0.009270 5.38938 11.57163 4.54633 -0.006602 -0.008229 0.010938 2.21534 9.16313 6.19015 0.001503 -0.004204 -0.014282 2.06812 7.89153 4.05691 -0.005607 -0.005023 -0.017680 6.49854 11.50153 6.69777 -0.015773 -0.013973 -0.009013 7.52082 0.08810 7.70736 -0.012263 -0.005367 0.002144 3.60759 1.72390 8.50072 0.021568 0.002924 0.007405 2.57976 13.08300 7.49491 0.001284 -0.002858 -0.000418 5.36692 6.16938 9.68872 0.026467 0.011917 0.023783 8.94071 3.27655 11.85844 -0.024327 -0.010096 -0.017866 10.28674 7.65041 0.78118 -0.011437 0.015320 -0.009495 12.03329 9.38382 0.84859 0.003768 0.003530 -0.006857 10.14688 11.43414 11.03761 0.021356 0.013024 -0.009487 8.40430 9.69238 10.93637 0.019272 0.006508 0.005638 1.24727 11.78745 0.10237 0.008937 0.001917 -0.000864 1.81091 12.47355 2.42309 0.007033 -0.001901 0.006045 11.07622 13.00271 3.25040 0.004511 -0.000776 -0.001945 10.51614 12.21658 0.97733 -0.000682 0.000836 -0.006113 1.48023 1.82962 7.60958 -0.002558 -0.009582 0.009019 10.92083 12.15828 7.70626 0.013643 0.010146 -0.008680 9.80767 1.10856 11.93804 0.001082 -0.006168 -0.001137 9.16268 1.88156 0.71155 0.003488 -0.003471 -0.001340 13.28700 2.66905 1.64500 0.002209 -0.000767 0.003400 0.48718 1.84744 12.88591 0.009651 -0.004360 -0.001959 8.97145 4.04749 1.18302 0.005937 -0.000575 -0.006289 7.05361 5.22112 2.22813 0.000589 -0.003523 0.004024 8.49775 4.11910 6.12681 -0.003056 -0.000978 -0.007649 10.40042 2.88634 5.07210 0.013518 -0.002485 -0.001696 7.26915 9.06254 7.22303 -0.018972 0.004900 0.015126 3.14467 6.11829 7.16500 0.011908 -0.007038 -0.018212 1.12338 10.08551 9.28479 0.019786 0.003444 0.002021 13.42966 12.07486 9.93710 0.012748 0.002048 0.006450 3.59243 0.33382 11.54329 -0.012575 0.014165 0.001653 4.76214 11.62151 11.03352 -0.015600 -0.003701 -0.000129 13.22984 3.35284 11.21914 0.009812 0.016582 0.006986 11.51046 3.40904 9.42268 0.003021 -0.000717 0.005573 1.17877 4.98605 6.92114 -0.000538 -0.003162 -0.005579 2.91374 4.38280 8.57847 0.013285 0.001018 -0.004848 11.82920 7.24959 3.71627 -0.002390 -0.010113 0.007865 9.73542 8.38556 8.21869 0.003743 0.004969 -0.017142 7.80279 10.58239 2.44486 0.001738 0.006458 0.015091 6.37112 12.47534 1.72721 0.004725 0.006703 0.009997 7.85260 1.43403 5.00755 -0.012656 0.027097 -0.001081 9.29540 12.93683 5.73213 -0.013788 0.003591 -0.017141 4.00428 2.69131 3.03820 -0.004261 0.007947 -0.001998 2.82935 3.43457 0.96048 -0.008462 0.011801 -0.003825 5.88279 1.53273 12.04953 -0.003475 -0.000534 0.008913 7.07423 0.85823 0.62291 -0.008687 0.008147 0.004534 11.27665 6.59812 10.34225 -0.027923 -0.012463 -0.019354 3.75874 2.86256 12.19837 -0.005314 -0.002554 0.000628 ----------------------------------------------------------------------------------- total drift: -0.043885 -0.016292 0.042590 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4091406780 eV energy without entropy= -1428.4583714821 energy(sigma->0) = -1428.42555095 d Force = 0.2596760E-04[ 0.507E-06, 0.514E-04] d Energy = 0.2413851E-04 0.183E-05 d Force =-0.6696737E+00[-0.670E+00,-0.670E+00] d Ewald =-0.6696739E+00 0.228E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1010755E-02 (-0.2924231E-01) number of electron 692.0000029 magnetization augmentation part 29.5253034 magnetization free energy = -0.142841015267E+04 energy without entropy= -0.142845941091E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.5920964E-03 (-0.7349229E-03) number of electron 692.0000029 magnetization augmentation part 29.5246251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8533 0.8533 free energy = -0.142841074476E+04 energy without entropy= -0.142846005169E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.4325475E-04 (-0.2262926E-04) number of electron 692.0000029 magnetization augmentation part 29.5245335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 0.9881 1.7257 free energy = -0.142841070151E+04 energy without entropy= -0.142845995063E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.1246340E-04 (-0.1098754E-04) number of electron 692.0000029 magnetization augmentation part 29.5249989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3482 2.2081 0.9183 0.9183 free energy = -0.142841068904E+04 energy without entropy= -0.142845995308E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 5) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.9489304E-07 (-0.1886342E-05) number of electron 692.0000029 magnetization augmentation part 29.5249989 magnetization free energy = -0.142841068895E+04 energy without entropy= -0.142845991525E+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 -57.1064 2 -55.1874 3 -55.2080 4 -57.1302 5 -55.0487 6 -55.2545 7 -55.2698 8 -55.1548 9 -57.1910 10 -57.2172 11 -55.3025 12 -54.3867 13 -54.2713 14 -55.8155 15 -54.3214 16 -54.4389 17 -55.6260 18 -54.2095 19 -54.3071 20 -55.3466 21 -54.3636 22 -54.1994 23 -57.3762 24 -55.4857 25 -55.4824 26 -57.4186 27 -55.3882 28 -55.4927 29 -55.4572 30 -55.3057 31 -57.3523 32 -57.4043 33 -55.2696 34 -54.0759 35 -54.0311 36 -55.3892 37 -53.8307 38 -54.0976 39 -55.5353 40 -54.1009 41 -54.2689 42 -55.2176 43 -54.2305 44 -54.0897 45 -57.2699 46 -55.2920 47 -55.3734 48 -57.2613 49 -55.2398 50 -55.4449 51 -55.2128 52 -55.1602 53 -56.9020 54 -57.4464 55 -55.3302 56 -54.1645 57 -54.2528 58 -55.6573 59 -54.1360 60 -54.2311 61 -55.9412 62 -54.3441 63 -54.5215 64 -55.3616 65 -54.6301 66 -54.4733 67 -57.1759 68 -55.3468 69 -55.3510 70 -57.2412 71 -55.1916 72 -55.2941 73 -55.3367 74 -55.2696 75 -57.2760 76 -57.1316 77 -55.2552 78 -54.1209 79 -54.1751 80 -55.7008 81 -54.0854 82 -54.1375 83 -56.4064 84 -54.9717 85 -54.9755 86 -55.9900 87 -55.1435 88 -54.5802 89 -57.8257 90 -55.5528 91 -55.5575 92 -57.6687 93 -55.3672 94 -55.3933 95 -55.3752 96 -55.3581 97 -57.3046 98 -57.2463 99 -55.3966 100 -54.5012 101 -54.3884 102 -55.8181 103 -54.2687 104 -54.4756 105 -55.4204 106 -53.7467 107 -53.8115 108 -53.6149 109 -53.9455 110 -54.0118 111 -70.2341 112 -70.5674 113 -70.8653 114 -70.8240 115 -70.6478 116 -70.5237 117 -70.5579 118 -70.6513 119 -71.1422 120 -70.7560 121 -77.2158 122 -75.8057 123 -75.7741 124 -75.8940 125 -75.9582 126 -76.8240 127 -76.0568 128 -76.1453 129 -76.1014 130 -76.1196 131 -77.2632 132 -76.0574 133 -75.8986 134 -75.4884 135 -75.7114 136 -77.1515 137 -75.8099 138 -75.9773 139 -75.9661 140 -75.8423 141 -77.0903 142 -76.6564 143 -76.4003 144 -76.0293 145 -75.9438 146 -37.9072 147 -38.0598 148 -37.5793 149 -37.5860 150 -37.7104 151 -37.7214 152 -37.4448 153 -37.4658 154 -37.7090 155 -37.6119 156 -38.3666 157 -38.1716 158 -37.2369 159 -37.3745 160 -36.9128 161 -37.2424 162 -37.2983 163 -37.3830 164 -37.5377 165 -37.4018 166 -38.2415 167 -38.0759 168 -37.2106 169 -37.6801 170 -37.3709 171 -37.3958 172 -37.5833 173 -37.6826 174 -37.9976 175 -37.8331 176 -38.1326 177 -38.2234 178 -37.2221 179 -37.6387 180 -37.3304 181 -37.1585 182 -37.8299 183 -38.0712 184 -38.1490 185 -37.7091 186 -38.2890 187 -38.3283 188 -37.6621 189 -37.7086 190 -37.5643 191 -37.7802 192 -36.8441 193 -37.0059 194 -37.3028 195 -37.5386 196 -39.8240 197 -36.7787 E-fermi : -0.3433 XC(G=0): -7.3921 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9526 2.00000 2 -22.6520 2.00000 3 -22.6329 2.00000 4 -22.5884 2.00000 5 -22.5873 2.00000 6 -22.5407 2.00000 7 -22.5300 2.00000 8 -22.5030 2.00000 9 -22.4232 2.00000 10 -22.4065 2.00000 11 -22.3584 2.00000 12 -22.3469 2.00000 13 -22.3062 2.00000 14 -22.2572 2.00000 15 -22.1856 2.00000 16 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2.00000 165 -7.1496 2.00000 166 -7.1105 2.00000 167 -7.1005 2.00000 168 -7.0814 2.00000 169 -7.0741 2.00000 170 -7.0644 2.00000 171 -7.0048 2.00000 172 -6.9822 2.00000 173 -6.9693 2.00000 174 -6.9614 2.00000 175 -6.9214 2.00000 176 -6.8878 2.00000 177 -6.8652 2.00000 178 -6.8414 2.00000 179 -6.8092 2.00000 180 -6.7766 2.00000 181 -6.7665 2.00000 182 -6.7505 2.00000 183 -6.7013 2.00000 184 -6.6923 2.00000 185 -6.6432 2.00000 186 -6.6397 2.00000 187 -6.6117 2.00000 188 -6.5930 2.00000 189 -6.5446 2.00000 190 -6.5271 2.00000 191 -6.4742 2.00000 192 -6.4316 2.00000 193 -6.4126 2.00000 194 -6.3939 2.00000 195 -6.3527 2.00000 196 -6.3339 2.00000 197 -6.3296 2.00000 198 -6.3115 2.00000 199 -6.2909 2.00000 200 -6.2453 2.00000 201 -6.2249 2.00000 202 -6.1811 2.00000 203 -6.1517 2.00000 204 -6.1339 2.00000 205 -6.1062 2.00000 206 -6.0761 2.00000 207 -6.0667 2.00000 208 -6.0516 2.00000 209 -6.0040 2.00000 210 -5.9869 2.00000 211 -5.9609 2.00000 212 -5.9500 2.00000 213 -5.9047 2.00000 214 -5.8965 2.00000 215 -5.8711 2.00000 216 -5.8652 2.00000 217 -5.8461 2.00000 218 -5.8204 2.00000 219 -5.8106 2.00000 220 -5.7789 2.00000 221 -5.7528 2.00000 222 -5.7254 2.00000 223 -5.7079 2.00000 224 -5.6644 2.00000 225 -5.6449 2.00000 226 -5.6341 2.00000 227 -5.5921 2.00000 228 -5.5699 2.00000 229 -5.5264 2.00000 230 -5.5042 2.00000 231 -5.4851 2.00000 232 -5.4704 2.00000 233 -5.4648 2.00000 234 -5.4156 2.00000 235 -5.4061 2.00000 236 -5.3496 2.00000 237 -5.3308 2.00000 238 -5.3061 2.00000 239 -5.2788 2.00000 240 -5.2566 2.00000 241 -5.2336 2.00000 242 -5.2065 2.00000 243 -5.1896 2.00000 244 -5.1568 2.00000 245 -5.1383 2.00000 246 -5.1270 2.00000 247 -5.0687 2.00000 248 -5.0554 2.00000 249 -5.0429 2.00000 250 -5.0273 2.00000 251 -5.0089 2.00000 252 -4.9581 2.00000 253 -4.9285 2.00000 254 -4.9165 2.00000 255 -4.8867 2.00000 256 -4.8634 2.00000 257 -4.8008 2.00000 258 -4.7906 2.00000 259 -4.7691 2.00000 260 -4.7343 2.00000 261 -4.7170 2.00000 262 -4.6806 2.00000 263 -4.6448 2.00000 264 -4.5946 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-------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3814.18489 23.80714 -3014.95942 -197.36057 2245.80905 1111.87348 Hartree 5986.98270 9623.68514 6484.79470 -320.08830 1142.48471 202.11002 E(xc) -2773.14438 -2775.25304 -2772.83847 1.00100 5.77338 4.87404 Local -10809.94150-18380.79869-12165.87305 544.38281 -3317.07369 -1234.66350 n-local -1260.63098 -1259.66700 -1258.54261 -8.00381 -0.22221 -5.20980 augment 136.97640 139.31099 140.73912 -0.38396 2.30910 0.25970 Kinetic 11611.03433 11714.07027 11665.71904 -18.41472 -79.31450 -74.59919 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.0907793 -10.0276521 -16.1431444 1.1324474 -0.2341492 4.6447447 in kB -11.9170975 -6.6056031 -10.6341149 0.7459870 -0.1542432 3.0596734 external PRESSURE = -9.7189385 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now 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12.04976 -0.003699 -0.000965 0.005243 7.07437 0.85829 0.62297 -0.014521 0.011883 0.005463 11.27664 6.59781 10.34238 -0.036789 -0.012944 -0.026781 3.75844 2.86246 12.19849 -0.004328 -0.002475 -0.001773 ----------------------------------------------------------------------------------- total drift: -0.041838 -0.018768 0.035146 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4106889489 eV energy without entropy= -1428.4599152508 energy(sigma->0) = -1428.42709772 d Force = 0.1546729E-02[ 0.445E-03, 0.265E-02] d Energy = 0.1548271E-02-0.154E-05 d Force = 0.2837322E+01[ 0.283E+01, 0.284E+01] d Ewald = 0.2837324E+01-0.197E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001548 1 .order -0.001547 -0.002649 -0.000445 (g-gl).g = 0.706E-02 g.g = 0.704E-02 gl.gl = 0.710E-02 g(Force) = 0.704E-02 g(Stress)= 0.000E+00 ortho =-0.785E-05 gamma = 0.99409 trial = 0.37660 opt step = 0.45261 (harmonic = 0.45261) maximal distance =0.00192265 next E = -1428.410732 (d E = -0.00159) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2310095E-04 (-0.1191983E-02) number of electron 692.0000029 magnetization augmentation part 29.5249620 magnetization free energy = -0.142841071214E+04 energy without entropy= -0.142845996701E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2515580E-04 (-0.3037255E-04) number of electron 692.0000029 magnetization augmentation part 29.5248496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9001 0.9001 free energy = -0.142841073730E+04 energy without entropy= -0.142845999704E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) : 0.1800050E-05 (-0.7027411E-06) number of electron 692.0000029 magnetization augmentation part 29.5248496 magnetization free energy = -0.142841073550E+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 -3814.47375 23.43966 -3014.87483 -197.37947 2245.99838 1111.82214 Hartree 5986.75655 9623.24232 6484.85726 -320.09102 1142.61752 202.17676 E(xc) -2773.14249 -2775.24902 -2772.83595 1.00098 5.77387 4.87360 Local -10809.45147-18379.94913-12166.04008 544.39226 -3317.39124 -1234.70001 n-local -1260.62645 -1259.65575 -1258.53974 -8.00340 -0.22015 -5.20718 augment 136.97930 139.30972 140.74282 -0.38345 2.30948 0.25950 Kinetic 11611.04956 11713.91493 11665.74038 -18.41517 -79.36557 -74.58994 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.0912096 -10.1297220 -16.1325881 1.1207309 -0.2776979 4.6348621 in kB -11.9173809 -6.6728405 -10.6271611 0.7382689 -0.1829304 3.0531633 external PRESSURE = -9.7391275 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.481E+02 -.147E+02 -.764E+02 0.517E+02 0.159E+02 0.787E+02 -.354E+01 -.114E+01 -.224E+01 0.736E-03 -.470E-04 0.103E-03 -.557E+02 0.692E+02 -.963E+02 0.562E+02 -.699E+02 0.969E+02 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12.73689 2.99656 0.001504 -0.000344 -0.003423 11.87408 12.71203 2.56722 0.003690 0.001628 0.001936 11.55590 12.28684 1.29400 0.005513 0.013741 0.010289 12.55467 12.25326 5.28882 0.051896 0.085565 0.019933 12.60879 12.96674 6.56915 0.007215 0.007072 -0.000534 0.19380 0.48189 6.50510 0.005648 0.000799 0.003824 0.67705 0.53566 5.08044 -0.015639 -0.017370 0.018816 0.61586 1.16804 7.64077 0.007341 -0.001144 -0.004836 13.31834 0.96065 8.79014 -0.005095 0.011704 0.010046 12.15216 0.20048 8.76406 0.002454 -0.004879 -0.007719 11.78479 12.82449 7.67357 -0.002543 0.004446 0.015311 11.45683 0.30485 10.05870 0.023242 0.015225 -0.009765 0.04681 1.48760 10.20504 0.017023 -0.057565 0.009023 11.92420 1.46600 12.21820 0.007195 -0.007267 -0.005175 10.57470 1.47911 12.61551 -0.007283 -0.003469 0.007693 10.21061 1.92115 0.41521 0.004528 -0.002122 0.001670 11.18391 2.38336 1.30243 -0.002204 0.002073 0.003712 12.52872 2.35209 0.92770 -0.006457 -0.002809 0.000149 12.90047 1.88435 13.14164 -0.007032 -0.002604 0.003855 9.78978 3.36752 3.06414 0.005963 0.000110 -0.016220 8.84089 4.00924 2.26080 -0.006436 0.000429 0.008030 7.77170 4.68662 2.85206 -0.006881 -0.001243 -0.009114 7.64163 4.72552 4.23813 0.019899 -0.007501 -0.009408 8.58794 4.07002 5.03874 -0.005322 -0.000406 -0.005349 9.65114 3.38911 4.45975 -0.008631 0.005539 0.004619 5.40722 5.34578 5.40249 -0.023831 -0.023269 -0.012336 5.13408 6.48361 6.35144 -0.004042 -0.004209 -0.012466 6.24402 7.33713 6.34364 -0.017147 0.011552 0.017266 7.18545 6.85140 5.31459 0.030856 0.025246 -0.015563 6.39357 8.41364 7.21444 0.009688 -0.011785 -0.017630 5.32438 8.61695 8.07363 -0.008942 -0.007859 0.007100 4.16917 7.83304 8.03073 0.008613 -0.012482 -0.008898 4.04129 6.73315 7.18106 -0.010266 -0.001394 -0.000100 3.16791 8.45272 8.94141 -0.029727 -0.001392 0.022717 5.12708 9.71200 9.05098 0.007384 0.009855 0.008274 3.06169 10.73501 10.01777 0.019307 -0.011367 0.005795 1.69843 10.88563 9.74314 -0.001783 0.008889 0.005947 1.02857 12.05270 10.09782 0.017379 -0.025501 -0.002048 1.73387 13.12942 10.64096 -0.017337 0.011479 0.003649 3.06341 12.93670 11.02806 0.011245 -0.012381 0.008291 3.72143 11.74146 10.74346 -0.015959 -0.006845 -0.001369 1.49267 3.63140 10.05705 0.011485 -0.004007 -0.002744 0.09197 3.05698 10.21036 0.000993 0.031574 0.015250 12.56771 3.57783 9.22229 0.014052 0.002730 0.000423 12.96869 4.28353 8.14037 -0.002651 -0.002800 0.012515 0.90652 4.50994 7.86295 -0.008181 -0.007259 0.005388 1.86210 4.16853 8.75715 -0.011036 0.008325 -0.006623 11.07771 5.83817 7.92857 0.011353 -0.023172 -0.016983 10.87093 6.96037 7.01335 0.003152 0.013000 -0.013073 11.51749 6.67524 5.80171 0.002773 -0.003732 -0.007553 12.30603 5.43474 5.98945 -0.024273 0.000792 0.016374 11.39478 7.49714 4.68554 0.002806 0.001317 -0.011095 10.63493 8.64043 4.90206 0.008109 -0.012235 0.001407 10.11207 8.97357 6.15392 0.005021 -0.001656 -0.006406 10.18737 8.14118 7.25655 0.005417 -0.006237 0.003486 9.33305 10.21672 6.02879 0.016309 -0.017528 -0.044837 10.10060 9.61814 3.92251 -0.015075 0.022892 -0.001977 8.61449 11.63873 4.14317 0.010951 -0.005714 0.019486 7.82191 11.52106 2.99797 -0.001274 0.009853 0.004824 7.02651 12.59092 2.58943 0.010316 -0.003276 0.013367 7.02984 0.37220 3.34041 -0.019715 0.003944 -0.033923 7.86764 0.50105 4.45261 0.003190 0.009813 0.009195 8.66307 12.84648 4.85014 -0.009815 -0.009281 -0.020637 5.58195 1.72318 1.94321 0.006121 -0.002788 0.003240 4.39091 2.44636 2.04809 0.020377 -0.003185 -0.005940 3.74964 2.85574 0.88249 -0.006891 0.005240 0.007024 4.27730 2.53794 13.09827 0.001762 -0.004374 -0.008908 5.46368 1.80864 13.01775 -0.010182 0.005000 0.002250 6.13625 1.40711 0.70035 0.000023 0.007608 0.000136 12.05985 6.84916 10.95195 0.006034 -0.009496 0.017209 3.39813 8.44873 1.83503 0.000733 -0.014236 -0.018671 6.18806 2.13664 8.83301 0.003937 -0.013895 -0.006366 8.39835 7.40856 12.36760 -0.002481 0.018170 0.024822 13.38845 12.94991 4.39464 0.001284 -0.007201 -0.011986 12.28223 1.04549 10.90388 0.012506 0.011505 -0.013577 6.71734 5.60175 4.89332 -0.045819 -0.041153 -0.011408 3.76957 9.61598 9.48362 -0.009369 -0.001551 0.012739 12.04708 5.00438 7.33469 0.017256 -0.029638 -0.022542 9.30791 10.52520 4.66590 0.003999 0.005551 -0.024247 3.78437 11.03487 6.71951 -0.000632 -0.022693 -0.025347 12.17084 4.83558 12.11708 -0.028468 -0.006349 -0.001592 12.53300 8.94852 10.06941 -0.001461 -0.013862 -0.000688 3.09692 6.20017 2.44328 -0.016046 0.035862 -0.033962 3.32645 10.45059 0.60422 0.005815 -0.003897 0.006780 12.25826 11.42320 12.63755 0.019754 0.018248 -0.007151 7.76527 1.03002 10.18153 -0.011309 -0.030375 -0.001736 4.79697 3.81049 7.97709 0.035610 -0.000657 0.028960 9.75997 5.71043 13.27943 -0.017845 -0.003731 -0.009606 6.48421 8.38939 11.40270 -0.035153 0.087223 -0.001743 10.93786 2.75475 2.61625 0.003195 -0.001889 -0.004575 11.94388 11.22192 5.04775 -0.030470 -0.061546 -0.023460 1.50773 1.27014 4.57827 0.007094 0.001909 0.001727 10.34645 13.24738 10.30777 -0.027094 0.000548 -0.014895 2.25571 3.70229 11.02682 0.011566 0.014799 0.003926 1.23303 1.01233 10.84502 -0.033697 0.017460 -0.000274 4.70603 4.39766 5.11403 0.039631 0.028921 -0.002934 8.18209 7.40985 4.87556 -0.027168 -0.007266 0.009987 2.02746 8.05370 9.15198 0.043322 -0.010897 -0.014626 5.93996 10.55172 9.39227 -0.029891 -0.014920 -0.001768 6.20005 1.44100 3.14794 -0.013810 0.025540 -0.013417 10.52450 5.63422 9.00759 -0.010505 -0.019078 0.022520 13.05988 4.87551 5.21291 0.017687 -0.029614 -0.007345 8.77590 10.83323 6.93325 -0.023681 0.032854 0.029716 10.24272 9.63740 2.71446 -0.001234 -0.003474 0.022039 1.35233 9.87553 11.91542 0.004311 -0.015696 0.011598 1.03895 5.22891 0.47040 -0.004650 0.015689 -0.011085 5.23044 10.31187 2.41134 0.002571 0.001110 -0.002617 5.38975 11.57202 4.54703 -0.008219 -0.011064 0.006653 2.21533 9.16290 6.18952 -0.006917 -0.007904 -0.005478 2.06733 7.89076 4.05600 -0.003240 -0.003202 -0.017924 6.49807 11.50025 6.69704 -0.014197 -0.014602 -0.008746 7.52051 0.08799 7.70761 -0.007526 -0.005707 0.001034 3.60843 1.72482 8.50153 0.017475 -0.002386 0.003489 2.58020 13.08298 7.49492 -0.009041 -0.007051 -0.001793 5.36724 6.17120 9.68944 0.027683 -0.000368 0.020256 8.94038 3.27490 11.85790 -0.025509 0.004450 -0.013169 10.28594 7.65027 0.78126 -0.006387 0.021852 -0.008992 12.03332 9.38385 0.84827 0.011207 0.008141 -0.004891 10.14806 11.43525 11.03685 0.019749 0.006816 -0.006416 8.40509 9.69265 10.93640 0.012904 0.008549 0.001203 1.24752 11.78757 0.10240 0.013337 0.001511 -0.002520 1.81114 12.47349 2.42336 0.008630 -0.002055 0.008796 11.07630 13.00281 3.25054 0.009065 -0.003677 -0.007567 10.51638 12.21666 0.97720 0.005934 0.001003 -0.005726 1.48083 1.82973 7.61012 -0.012594 -0.019085 0.003892 10.92077 12.15811 7.70577 0.003521 0.002943 -0.008576 9.80772 1.10824 11.93798 0.003585 -0.004682 0.001460 9.16282 1.88133 0.71141 0.003790 -0.001998 0.000210 13.28711 2.66903 1.64528 0.002653 -0.000849 0.001361 0.48735 1.84726 12.88592 0.005612 -0.005327 -0.003730 8.97160 4.04752 1.18298 0.006570 -0.000696 -0.002613 7.05322 5.22125 2.22822 0.006612 -0.009485 0.006825 8.49752 4.11910 6.12645 -0.004427 -0.001019 -0.004420 10.40110 2.88620 5.07193 0.008151 0.001127 -0.001597 7.26891 9.06361 7.22407 -0.022243 -0.007434 0.006268 3.14464 6.11727 7.16390 0.013002 0.000148 -0.013655 1.12407 10.08472 9.28445 0.015003 0.007387 0.002911 13.43027 12.07482 9.93738 -0.005000 0.007909 0.004949 3.59194 0.33510 11.54363 -0.008152 0.015654 0.004655 4.76157 11.62115 11.03351 -0.004680 -0.002340 0.004006 13.23016 3.35397 11.22015 0.010560 0.011368 0.004303 11.51078 3.40891 9.42298 0.002313 0.000884 0.005959 1.17865 4.98597 6.92079 0.002403 -0.003373 -0.007969 2.91448 4.38286 8.57811 0.011659 0.001108 -0.002290 11.82940 7.24881 3.71602 -0.010654 -0.003879 0.024351 9.73528 8.38614 8.21830 0.005219 -0.001209 -0.011807 7.80304 10.58144 2.44518 -0.002518 0.021081 0.016040 6.37144 12.47537 1.72762 -0.007898 0.014369 -0.000549 7.85185 1.43594 5.00764 -0.011011 0.021888 -0.002482 9.29481 12.93704 5.73139 -0.003613 0.006942 -0.002849 4.00421 2.69167 3.03797 -0.010607 0.011481 0.003364 2.82884 3.43528 0.96042 -0.007096 0.009780 -0.007752 5.88277 1.53262 12.04981 -0.003695 -0.001086 0.004448 7.07440 0.85830 0.62298 -0.015722 0.012650 0.005579 11.27663 6.59775 10.34241 -0.038003 -0.012888 -0.027851 3.75838 2.86244 12.19852 -0.004099 -0.002497 -0.002138 ----------------------------------------------------------------------------------- total drift: -0.045324 -0.019832 0.036695 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4107355005 eV energy without entropy= -1428.4599885397 energy(sigma->0) = -1428.42715318 d Force = 0.4772622E-04[ 0.569E-05, 0.898E-04] d Energy = 0.4655159E-04 0.117E-05 d Force = 0.5717558E+00[ 0.572E+00, 0.572E+00] d Ewald = 0.5717555E+00 0.262E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.7955081E-03 (-0.2802835E-01) number of electron 692.0000026 magnetization augmentation part 29.5247805 magnetization free energy = -0.142841153281E+04 energy without entropy= -0.142846079520E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.5595439E-03 (-0.6798967E-03) number of electron 692.0000026 magnetization augmentation part 29.5238636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 0.9112 free energy = -0.142841209235E+04 energy without entropy= -0.142846141016E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.2596036E-04 (-0.1978169E-04) number of electron 692.0000026 magnetization augmentation part 29.5242471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 1.0119 1.7245 free energy = -0.142841206639E+04 energy without entropy= -0.142846138348E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 4) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) : 0.1915658E-05 (-0.6687401E-05) number of electron 692.0000026 magnetization augmentation part 29.5242471 magnetization free energy = -0.142841206448E+04 energy without entropy= -0.142846142738E+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 -57.1034 2 -55.1887 3 -55.2092 4 -57.1275 5 -55.0506 6 -55.2554 7 -55.2703 8 -55.1568 9 -57.1888 10 -57.2152 11 -55.3013 12 -54.3856 13 -54.2695 14 -55.8152 15 -54.3192 16 -54.4385 17 -55.6281 18 -54.2119 19 -54.3081 20 -55.3479 21 -54.3657 22 -54.2020 23 -57.3763 24 -55.4872 25 -55.4834 26 -57.4181 27 -55.3889 28 -55.4942 29 -55.4581 30 -55.3065 31 -57.3523 32 -57.4044 33 -55.2702 34 -54.0767 35 -54.0313 36 -55.3896 37 -53.8315 38 -54.0979 39 -55.5349 40 -54.1004 41 -54.2689 42 -55.2179 43 -54.2308 44 -54.0893 45 -57.2694 46 -55.2934 47 -55.3744 48 -57.2613 49 -55.2410 50 -55.4462 51 -55.2141 52 -55.1615 53 -56.9026 54 -57.4469 55 -55.3307 56 -54.1651 57 -54.2532 58 -55.6579 59 -54.1368 60 -54.2318 61 -55.9414 62 -54.3437 63 -54.5208 64 -55.3610 65 -54.6299 66 -54.4739 67 -57.1729 68 -55.3458 69 -55.3504 70 -57.2401 71 -55.1915 72 -55.2933 73 -55.3357 74 -55.2686 75 -57.2748 76 -57.1308 77 -55.2552 78 -54.1214 79 -54.1753 80 -55.7009 81 -54.0864 82 -54.1374 83 -56.4053 84 -54.9712 85 -54.9744 86 -55.9897 87 -55.1428 88 -54.5802 89 -57.8276 90 -55.5547 91 -55.5593 92 -57.6691 93 -55.3676 94 -55.3944 95 -55.3764 96 -55.3592 97 -57.3071 98 -57.2470 99 -55.4000 100 -54.5041 101 -54.3910 102 -55.8216 103 -54.2731 104 -54.4778 105 -55.4218 106 -53.7468 107 -53.8119 108 -53.6152 109 -53.9452 110 -54.0114 111 -70.2331 112 -70.5668 113 -70.8650 114 -70.8265 115 -70.6510 116 -70.5242 117 -70.5529 118 -70.6492 119 -71.1435 120 -70.7597 121 -77.2175 122 -75.8005 123 -75.7720 124 -75.8932 125 -75.9546 126 -76.8228 127 -76.0539 128 -76.1474 129 -76.1013 130 -76.1124 131 -77.2643 132 -76.0513 133 -75.8963 134 -75.4875 135 -75.7104 136 -77.1516 137 -75.8077 138 -75.9811 139 -75.9670 140 -75.8427 141 -77.0937 142 -76.6576 143 -76.3967 144 -76.0285 145 -75.9439 146 -37.9108 147 -38.0610 148 -37.5781 149 -37.5858 150 -37.7068 151 -37.7212 152 -37.4474 153 -37.4652 154 -37.7112 155 -37.6115 156 -38.3708 157 -38.1753 158 -37.2390 159 -37.3728 160 -36.9130 161 -37.2411 162 -37.2964 163 -37.3819 164 -37.5382 165 -37.3991 166 -38.2421 167 -38.0806 168 -37.2113 169 -37.6801 170 -37.3706 171 -37.3937 172 -37.5796 173 -37.6844 174 -37.9982 175 -37.8312 176 -38.1347 177 -38.2250 178 -37.2241 179 -37.6389 180 -37.3324 181 -37.1580 182 -37.8297 183 -38.0672 184 -38.1462 185 -37.7063 186 -38.2893 187 -38.3313 188 -37.6646 189 -37.7103 190 -37.5681 191 -37.7806 192 -36.8414 193 -37.0065 194 -37.3027 195 -37.5388 196 -39.8181 197 -36.7788 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-0.000427 -0.000255 0.004336 3.39845 8.44854 1.83494 -0.001049 -0.011904 -0.023628 6.18810 2.13607 8.83254 0.011831 0.012511 0.007706 8.39786 7.40919 12.36912 -0.006073 0.011767 0.012755 13.38868 12.94985 4.39445 -0.000596 -0.003969 0.000230 12.28227 1.04545 10.90374 -0.000160 0.005007 -0.007358 6.71652 5.60091 4.89250 -0.015419 -0.001065 0.000050 3.76928 9.61570 9.48448 0.002748 -0.004625 0.003797 12.04702 5.00306 7.33405 -0.004044 -0.009247 -0.012921 9.30762 10.52551 4.66539 0.004647 0.004742 -0.002102 3.78456 11.03396 6.71911 -0.000001 0.014156 0.016234 12.17014 4.83616 12.11711 -0.014287 0.003416 0.001635 12.53344 8.94775 10.06992 0.002648 -0.010483 0.000899 3.09615 6.20059 2.44237 -0.007131 0.008027 -0.008475 3.32661 10.45013 0.60467 0.000460 -0.016399 0.003478 12.25851 11.42376 12.63748 0.017098 0.010261 -0.011691 7.76424 1.02883 10.18099 -0.014674 -0.005868 -0.000636 4.79790 3.81093 7.97783 0.009029 0.006847 0.003831 9.75928 5.70994 13.27900 -0.012207 0.002660 -0.002814 6.48477 8.39119 11.40318 0.009716 0.011413 0.011941 10.93787 2.75470 2.61614 0.006360 -0.002092 -0.003485 11.94393 11.22171 5.04739 0.009740 0.007594 -0.003442 1.50781 1.26998 4.57875 -0.007855 -0.010305 0.010397 10.34591 13.24774 10.30681 -0.002215 0.010709 -0.015812 2.25625 3.70285 11.02677 0.010812 0.013082 0.002388 1.23258 1.01233 10.84550 -0.023892 0.006500 0.000563 4.70661 4.39739 5.11351 -0.001987 -0.013028 -0.011141 8.18119 7.40992 4.87596 0.001943 0.004709 -0.004475 2.02838 8.05269 9.15151 0.004661 -0.016640 -0.004253 5.93902 10.55198 9.39254 -0.011793 -0.003422 0.002632 6.20004 1.44174 3.14727 0.001079 0.009339 0.011395 10.52472 5.63318 9.00756 -0.000490 -0.009742 0.000008 13.06041 4.87430 5.21311 -0.003152 -0.011004 0.004203 8.77543 10.83418 6.93290 -0.000779 0.005062 -0.001950 10.24272 9.63736 2.71475 -0.002194 -0.001712 0.010594 1.35280 9.87575 11.91580 0.000000 -0.011447 0.005665 1.03841 5.22833 0.47027 -0.002017 0.016104 -0.008313 5.23049 10.31201 2.41156 0.000309 -0.000387 -0.001519 5.38987 11.57209 4.54759 -0.008067 -0.010979 0.004682 2.21522 9.16262 6.18903 -0.005308 -0.006511 -0.006060 2.06677 7.89021 4.05514 0.000740 0.002166 -0.014094 6.49755 11.49920 6.69644 -0.011931 -0.008990 -0.005857 7.52019 0.08783 7.70779 -0.009113 -0.006216 -0.000233 3.60924 1.72538 8.50210 0.013799 -0.006746 0.000473 2.58035 13.08285 7.49489 -0.004565 -0.006040 -0.001297 5.36788 6.17237 9.69022 0.014566 0.000037 0.007884 8.93977 3.27390 11.85735 -0.012684 0.006050 -0.001441 10.28533 7.65051 0.78118 -0.002229 0.020780 -0.003439 12.03352 9.38400 0.84799 0.009058 0.009315 -0.008483 10.14913 11.43608 11.03626 0.016403 0.000238 -0.004400 8.40580 9.69295 10.93643 0.010478 0.007896 0.001707 1.24789 11.78768 0.10238 0.010125 0.003294 0.001395 1.81142 12.47342 2.42367 0.003115 -0.002571 0.007620 11.07649 13.00281 3.25052 0.008326 -0.004196 -0.007002 10.51663 12.21674 0.97703 0.011733 0.002321 -0.003294 1.48103 1.82951 7.61053 -0.008020 -0.017099 -0.000303 10.92079 12.15804 7.70532 -0.005322 -0.002597 -0.007115 9.80781 1.10797 11.93797 0.002795 -0.004501 0.002329 9.16297 1.88115 0.71132 0.003748 -0.000975 0.001444 13.28722 2.66900 1.64548 0.000146 -0.001985 -0.002377 0.48755 1.84706 12.88587 -0.003719 -0.004984 -0.002055 8.97179 4.04753 1.18292 0.005224 -0.000877 0.005164 7.05307 5.22120 2.22839 0.003220 -0.008596 0.002670 8.49729 4.11909 6.12615 -0.006197 -0.000887 -0.002969 10.40167 2.88614 5.07180 0.000601 0.005947 -0.003247 7.26842 9.06417 7.22483 -0.013573 -0.009683 -0.001818 3.14481 6.11661 7.16298 0.004261 0.000067 -0.009433 1.12474 10.08432 9.28427 0.008645 0.007957 0.002362 13.43058 12.07491 9.93763 -0.006190 0.008104 0.004263 3.59151 0.33616 11.54392 -0.004632 0.010943 0.004920 4.76113 11.62089 11.03357 -0.002856 -0.000943 0.005559 13.23052 3.35487 11.22087 0.007989 0.009441 0.009023 11.51101 3.40885 9.42325 0.007832 0.002509 0.005034 1.17861 4.98586 6.92045 0.000772 -0.006975 -0.002958 2.91514 4.38291 8.57785 -0.000330 0.000169 -0.000364 11.82937 7.24824 3.71623 -0.009268 -0.002884 0.018361 9.73528 8.38650 8.21786 0.003804 -0.004727 -0.002619 7.80317 10.58116 2.44563 -0.005859 0.024087 0.011929 6.37153 12.47561 1.72788 -0.009579 0.017100 -0.000729 7.85119 1.43750 5.00766 -0.008156 0.015069 -0.003203 9.29437 12.93728 5.73088 -0.001911 0.007208 -0.000829 4.00401 2.69208 3.03788 -0.008489 0.010052 -0.002406 2.82841 3.43589 0.96026 -0.005171 0.007443 -0.008541 5.88271 1.53253 12.05005 -0.004199 -0.001212 0.002044 7.07426 0.85854 0.62312 -0.013189 0.011618 0.004481 11.27604 6.59731 10.34207 -0.015917 -0.007136 -0.011071 3.75808 2.86232 12.19858 -0.003493 -0.002473 -0.005303 ----------------------------------------------------------------------------------- total drift: -0.034894 -0.020667 0.034604 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4120644765 eV energy without entropy= -1428.4614273786 energy(sigma->0) = -1428.42851878 d Force = 0.1287529E-02[ 0.458E-03, 0.212E-02] d Energy = 0.1328976E-02-0.414E-04 d Force = 0.2105273E+01[ 0.210E+01, 0.211E+01] d Ewald = 0.2105272E+01 0.166E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001329 1 .order -0.001288 -0.002117 -0.000458 (g-gl).g = 0.645E-02 g.g = 0.658E-02 gl.gl = 0.704E-02 g(Force) = 0.658E-02 g(Stress)= 0.000E+00 ortho = 0.748E-04 gamma = 0.91542 trial = 0.31857 opt step = 0.39281 (harmonic = 0.40653) maximal distance =0.00221456 next E = -1428.412118 (d E = -0.00138) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5182845E-04 (-0.1531065E-02) number of electron 692.0000025 magnetization augmentation part 29.5242406 magnetization free energy = -0.142841211822E+04 energy without entropy= -0.142846147780E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2991633E-04 (-0.3703273E-04) number of electron 692.0000025 magnetization augmentation part 29.5240657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9612 0.9612 free energy = -0.142841214814E+04 energy without entropy= -0.142846154542E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) : 0.1538938E-05 (-0.9306702E-06) number of electron 692.0000025 magnetization augmentation part 29.5240657 magnetization free energy = -0.142841214660E+04 energy without entropy= -0.142846154257E+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 -55.1892 3 -55.2096 4 -57.1268 5 -55.0510 6 -55.2555 7 -55.2704 8 -55.1575 9 -57.1890 10 -57.2145 11 -55.3007 12 -54.3850 13 -54.2689 14 -55.8151 15 -54.3184 16 -54.4383 17 -55.6283 18 -54.2125 19 -54.3083 20 -55.3483 21 -54.3661 22 -54.2025 23 -57.3762 24 -55.4874 25 -55.4834 26 -57.4183 27 -55.3891 28 -55.4942 29 -55.4579 30 -55.3067 31 -57.3522 32 -57.4033 33 -55.2707 34 -54.0771 35 -54.0314 36 -55.3900 37 -53.8321 38 -54.0980 39 -55.5353 40 -54.1008 41 -54.2693 42 -55.2185 43 -54.2310 44 -54.0893 45 -57.2683 46 -55.2937 47 -55.3746 48 -57.2611 49 -55.2413 50 -55.4463 51 -55.2143 52 -55.1619 53 -56.9023 54 -57.4471 55 -55.3312 56 -54.1655 57 -54.2535 58 -55.6584 59 -54.1372 60 -54.2321 61 -55.9416 62 -54.3438 63 -54.5209 64 -55.3614 65 -54.6300 66 -54.4744 67 -57.1737 68 -55.3456 69 -55.3501 70 -57.2398 71 -55.1913 72 -55.2930 73 -55.3353 74 -55.2685 75 -57.2748 76 -57.1306 77 -55.2551 78 -54.1214 79 -54.1752 80 -55.7008 81 -54.0868 82 -54.1372 83 -56.4050 84 -54.9706 85 -54.9740 86 -55.9897 87 -55.1425 88 -54.5799 89 -57.8273 90 -55.5548 91 -55.5595 92 -57.6694 93 -55.3678 94 -55.3943 95 -55.3766 96 -55.3593 97 -57.3069 98 -57.2472 99 -55.4005 100 -54.5046 101 -54.3913 102 -55.8219 103 -54.2743 104 -54.4782 105 -55.4217 106 -53.7467 107 -53.8122 108 -53.6151 109 -53.9450 110 -54.0111 111 -70.2328 112 -70.5678 113 -70.8654 114 -70.8284 115 -70.6530 116 -70.5243 117 -70.5516 118 -70.6490 119 -71.1447 120 -70.7612 121 -77.2189 122 -75.7990 123 -75.7701 124 -75.8923 125 -75.9529 126 -76.8244 127 -76.0534 128 -76.1462 129 -76.1001 130 -76.1113 131 -77.2653 132 -76.0491 133 -75.8958 134 -75.4875 135 -75.7101 136 -77.1522 137 -75.8076 138 -75.9810 139 -75.9663 140 -75.8418 141 -77.0945 142 -76.6577 143 -76.3970 144 -76.0282 145 -75.9425 146 -37.9115 147 -38.0614 148 -37.5774 149 -37.5855 150 -37.7057 151 -37.7209 152 -37.4479 153 -37.4650 154 -37.7117 155 -37.6113 156 -38.3720 157 -38.1764 158 -37.2397 159 -37.3725 160 -36.9132 161 -37.2408 162 -37.2961 163 -37.3817 164 -37.5385 165 -37.3987 166 -38.2425 167 -38.0816 168 -37.2116 169 -37.6803 170 -37.3707 171 -37.3934 172 -37.5789 173 -37.6849 174 -37.9982 175 -37.8309 176 -38.1350 177 -38.2252 178 -37.2243 179 -37.6388 180 -37.3327 181 -37.1575 182 -37.8299 183 -38.0664 184 -38.1455 185 -37.7056 186 -38.2898 187 -38.3322 188 -37.6653 189 -37.7105 190 -37.5691 191 -37.7806 192 -36.8407 193 -37.0066 194 -37.3026 195 -37.5389 196 -39.8164 197 -36.7787 E-fermi : -0.3443 XC(G=0): -7.3922 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9504 2.00000 2 -22.6536 2.00000 3 -22.6392 2.00000 4 -22.5908 2.00000 5 -22.5891 2.00000 6 -22.5351 2.00000 7 -22.5347 2.00000 8 -22.4995 2.00000 9 -22.4182 2.00000 10 -22.4001 2.00000 11 -22.3613 2.00000 12 -22.3476 2.00000 13 -22.3089 2.00000 14 -22.2583 2.00000 15 -22.1831 2.00000 16 -22.0572 2.00000 17 -22.0397 2.00000 18 -21.9353 2.00000 19 -21.8814 2.00000 20 -21.8416 2.00000 21 -21.8355 2.00000 22 -21.8191 2.00000 23 -21.7563 2.00000 24 -21.6955 2.00000 25 -21.4476 2.00000 26 -20.2503 2.00000 27 -19.9272 2.00000 28 -19.8603 2.00000 29 -19.8528 2.00000 30 -19.7358 2.00000 31 -19.6975 2.00000 32 -19.6863 2.00000 33 -19.6631 2.00000 34 -19.6186 2.00000 35 -19.3445 2.00000 36 -18.1369 2.00000 37 -18.0719 2.00000 38 -17.9298 2.00000 39 -17.8954 2.00000 40 -17.6995 2.00000 41 -17.2498 2.00000 42 -17.0936 2.00000 43 -17.0774 2.00000 44 -16.9388 2.00000 45 -16.8607 2.00000 46 -16.8027 2.00000 47 -16.7238 2.00000 48 -16.6474 2.00000 49 -16.5509 2.00000 50 -16.3615 2.00000 51 -15.9843 2.00000 52 -15.9136 2.00000 53 -15.8188 2.00000 54 -15.7090 2.00000 55 -15.5737 2.00000 56 -15.3221 2.00000 57 -15.2518 2.00000 58 -15.2268 2.00000 59 -15.0359 2.00000 60 -14.9600 2.00000 61 -14.9442 2.00000 62 -14.7416 2.00000 63 -14.7121 2.00000 64 -14.6790 2.00000 65 -14.3788 2.00000 66 -14.3065 2.00000 67 -14.2523 2.00000 68 -14.1824 2.00000 69 -14.1540 2.00000 70 -14.1330 2.00000 71 -14.0470 2.00000 72 -13.9891 2.00000 73 -13.9448 2.00000 74 -13.9322 2.00000 75 -13.8847 2.00000 76 -13.8256 2.00000 77 -13.6635 2.00000 78 -13.6025 2.00000 79 -13.4430 2.00000 80 -13.3350 2.00000 81 -12.9978 2.00000 82 -12.8750 2.00000 83 -12.8550 2.00000 84 -12.7615 2.00000 85 -12.6121 2.00000 86 -12.5244 2.00000 87 -12.5125 2.00000 88 -12.4543 2.00000 89 -12.3972 2.00000 90 -12.2369 2.00000 91 -12.1353 2.00000 92 -11.9683 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-8.6513 2.00000 142 -8.4210 2.00000 143 -8.3550 2.00000 144 -8.3034 2.00000 145 -8.2379 2.00000 146 -8.1019 2.00000 147 -8.0639 2.00000 148 -8.0428 2.00000 149 -7.9790 2.00000 150 -7.8637 2.00000 151 -7.8230 2.00000 152 -7.8090 2.00000 153 -7.7524 2.00000 154 -7.7439 2.00000 155 -7.6705 2.00000 156 -7.6275 2.00000 157 -7.5873 2.00000 158 -7.5312 2.00000 159 -7.4842 2.00000 160 -7.3821 2.00000 161 -7.3484 2.00000 162 -7.3016 2.00000 163 -7.2568 2.00000 164 -7.1732 2.00000 165 -7.1502 2.00000 166 -7.1107 2.00000 167 -7.1005 2.00000 168 -7.0838 2.00000 169 -7.0763 2.00000 170 -7.0648 2.00000 171 -7.0071 2.00000 172 -6.9837 2.00000 173 -6.9701 2.00000 174 -6.9629 2.00000 175 -6.9218 2.00000 176 -6.8885 2.00000 177 -6.8668 2.00000 178 -6.8420 2.00000 179 -6.8095 2.00000 180 -6.7770 2.00000 181 -6.7667 2.00000 182 -6.7494 2.00000 183 -6.7015 2.00000 184 -6.6924 2.00000 185 -6.6430 2.00000 186 -6.6398 2.00000 187 -6.6119 2.00000 188 -6.5931 2.00000 189 -6.5447 2.00000 190 -6.5264 2.00000 191 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Kinetic 11611.28393 11713.07321 11665.87310 -18.43467 -79.78275 -74.62419 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.0256178 -10.7132492 -16.0273800 1.1820854 -0.5434593 4.6876750 in kB -11.8741731 -7.0572325 -10.5578564 0.7786855 -0.3579977 3.0879532 external PRESSURE = -9.8297540 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59749 5.95663 11.86895 0.000038 -0.023052 0.021440 0.29491 6.65094 12.46559 0.023057 0.014990 0.019224 0.38494 7.92538 11.88665 0.015426 0.003420 0.015530 12.77550 8.04198 10.85590 0.005163 0.020323 -0.003020 1.30968 8.86808 12.32327 -0.006554 -0.035954 0.009750 2.12177 8.44974 13.37126 -0.009204 -0.020996 -0.006492 2.04557 7.16548 0.46033 -0.017238 -0.008277 -0.016443 1.13523 6.21442 0.01452 0.001611 0.021863 -0.006404 2.89691 7.13157 1.67648 -0.002856 -0.007012 -0.003371 3.01796 9.27672 0.74294 0.002049 0.006370 -0.001217 3.65867 9.02039 3.10967 -0.005108 -0.009083 -0.007195 4.59436 10.04249 3.25172 -0.004236 0.005114 0.018205 4.68023 10.75237 4.45029 -0.022662 -0.014706 0.019381 3.82363 10.41422 5.49684 0.006225 -0.013996 -0.039339 2.89216 9.37728 5.36157 0.004072 0.008513 0.001792 2.80883 8.67939 4.17153 0.013395 0.018919 0.003415 4.46643 12.20692 7.01645 -0.006654 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12.15802 7.70521 -0.007304 -0.003854 -0.006884 9.80783 1.10791 11.93796 0.002705 -0.004434 0.002531 9.16301 1.88110 0.71130 0.003835 -0.000723 0.001683 13.28724 2.66899 1.64553 -0.000414 -0.002219 -0.003242 0.48759 1.84701 12.88586 -0.005830 -0.004914 -0.001756 8.97184 4.04753 1.18290 0.004977 -0.000864 0.006906 7.05304 5.22118 2.22842 0.002401 -0.008420 0.001746 8.49724 4.11909 6.12608 -0.006626 -0.000852 -0.002630 10.40180 2.88612 5.07177 -0.001057 0.007111 -0.003666 7.26831 9.06431 7.22501 -0.011494 -0.010090 -0.003688 3.14486 6.11645 7.16277 0.002289 0.000012 -0.008615 1.12490 10.08423 9.28423 0.007219 0.008148 0.002215 13.43066 12.07493 9.93769 -0.006358 0.008140 0.004091 3.59141 0.33641 11.54399 -0.003861 0.009892 0.005010 4.76103 11.62082 11.03358 -0.002420 -0.000640 0.005949 13.23061 3.35508 11.22103 0.007360 0.009197 0.010378 11.51107 3.40883 9.42332 0.009064 0.003015 0.004871 1.17860 4.98584 6.92037 0.000480 -0.007776 -0.001940 2.91529 4.38292 8.57779 -0.002947 0.000080 0.000040 11.82936 7.24811 3.71628 -0.008904 -0.002675 0.017068 9.73528 8.38659 8.21776 0.003603 -0.005502 -0.000605 7.80320 10.58109 2.44574 -0.006625 0.024869 0.011009 6.37155 12.47566 1.72794 -0.009926 0.017725 -0.000698 7.85104 1.43787 5.00767 -0.007438 0.013522 -0.003417 9.29427 12.93734 5.73076 -0.001515 0.007378 -0.000445 4.00396 2.69218 3.03785 -0.008079 0.009887 -0.003609 2.82831 3.43604 0.96022 -0.004687 0.006962 -0.008735 5.88269 1.53251 12.05011 -0.004233 -0.001213 0.001428 7.07423 0.85859 0.62315 -0.012374 0.011406 0.004158 11.27590 6.59721 10.34200 -0.010678 -0.005866 -0.007064 3.75801 2.86230 12.19859 -0.003429 -0.002342 -0.006256 ----------------------------------------------------------------------------------- total drift: -0.042281 -0.027630 0.038987 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4121465980 eV energy without entropy= -1428.4615425654 energy(sigma->0) = -1428.42861192 d Force = 0.7352945E-04[ 0.403E-04, 0.107E-03] d Energy = 0.8212150E-04-0.859E-05 d Force = 0.4900607E+00[ 0.490E+00, 0.490E+00] d Ewald = 0.4900604E+00 0.226E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5296783E-03 (-0.9541692E-02) number of electron 692.0000025 magnetization augmentation part 29.5253806 magnetization free energy = -0.142841267782E+04 energy without entropy= -0.142846193116E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1863949E-03 (-0.2385380E-03) number of electron 692.0000025 magnetization augmentation part 29.5254461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9268 0.9268 free energy = -0.142841286421E+04 energy without entropy= -0.142846201071E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1319603E-04 (-0.7566930E-05) number of electron 692.0000025 magnetization augmentation part 29.5256027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 0.9941 1.7685 free energy = -0.142841285101E+04 energy without entropy= -0.142846200550E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 4) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.2141489E-05 (-0.3147770E-05) number of electron 692.0000025 magnetization augmentation part 29.5256027 magnetization free energy = -0.142841284887E+04 energy without entropy= -0.142846191501E+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 -55.1883 3 -55.2084 4 -57.1255 5 -55.0498 6 -55.2544 7 -55.2688 8 -55.1558 9 -57.1893 10 -57.2153 11 -55.3032 12 -54.3872 13 -54.2708 14 -55.8157 15 -54.3206 16 -54.4402 17 -55.6281 18 -54.2116 19 -54.3075 20 -55.3477 21 -54.3658 22 -54.2020 23 -57.3759 24 -55.4864 25 -55.4818 26 -57.4179 27 -55.3883 28 -55.4937 29 -55.4566 30 -55.3059 31 -57.3520 32 -57.4030 33 -55.2701 34 -54.0764 35 -54.0316 36 -55.3898 37 -53.8321 38 -54.0976 39 -55.5351 40 -54.1008 41 -54.2691 42 -55.2181 43 -54.2305 44 -54.0893 45 -57.2677 46 -55.2926 47 -55.3731 48 -57.2608 49 -55.2398 50 -55.4453 51 -55.2131 52 -55.1608 53 -56.9026 54 -57.4483 55 -55.3314 56 -54.1655 57 -54.2532 58 -55.6582 59 -54.1371 60 -54.2322 61 -55.9422 62 -54.3445 63 -54.5215 64 -55.3629 65 -54.6311 66 -54.4752 67 -57.1736 68 -55.3461 69 -55.3504 70 -57.2411 71 -55.1918 72 -55.2936 73 -55.3353 74 -55.2685 75 -57.2752 76 -57.1316 77 -55.2570 78 -54.1230 79 -54.1771 80 -55.7030 81 -54.0889 82 -54.1388 83 -56.4044 84 -54.9708 85 -54.9736 86 -55.9892 87 -55.1417 88 -54.5793 89 -57.8274 90 -55.5550 91 -55.5597 92 -57.6690 93 -55.3678 94 -55.3943 95 -55.3770 96 -55.3601 97 -57.3065 98 -57.2466 99 -55.3983 100 -54.5028 101 -54.3896 102 -55.8204 103 -54.2724 104 -54.4769 105 -55.4201 106 -53.7463 107 -53.8122 108 -53.6144 109 -53.9447 110 -54.0105 111 -70.2288 112 -70.5686 113 -70.8656 114 -70.8258 115 -70.6500 116 -70.5250 117 -70.5547 118 -70.6507 119 -71.1433 120 -70.7600 121 -77.2191 122 -75.7991 123 -75.7715 124 -75.8943 125 -75.9550 126 -76.8232 127 -76.0531 128 -76.1471 129 -76.1031 130 -76.1113 131 -77.2650 132 -76.0508 133 -75.8988 134 -75.4881 135 -75.7093 136 -77.1565 137 -75.8044 138 -75.9815 139 -75.9664 140 -75.8426 141 -77.0928 142 -76.6578 143 -76.3971 144 -76.0271 145 -75.9433 146 -37.9085 147 -38.0607 148 -37.5753 149 -37.5854 150 -37.7064 151 -37.7180 152 -37.4444 153 -37.4658 154 -37.7111 155 -37.6117 156 -38.3729 157 -38.1775 158 -37.2400 159 -37.3742 160 -36.9110 161 -37.2416 162 -37.2955 163 -37.3813 164 -37.5403 165 -37.4009 166 -38.2440 167 -38.0775 168 -37.2123 169 -37.6813 170 -37.3704 171 -37.3943 172 -37.5819 173 -37.6869 174 -37.9998 175 -37.8313 176 -38.1352 177 -38.2249 178 -37.2250 179 -37.6390 180 -37.3303 181 -37.1588 182 -37.8273 183 -38.0679 184 -38.1442 185 -37.7037 186 -38.2950 187 -38.3329 188 -37.6649 189 -37.7094 190 -37.5644 191 -37.7792 192 -36.8394 193 -37.0049 194 -37.3020 195 -37.5401 196 -39.8091 197 -36.7792 E-fermi : -0.3436 XC(G=0): -7.3922 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9508 2.00000 2 -22.6605 2.00000 3 -22.6394 2.00000 4 -22.5913 2.00000 5 -22.5904 2.00000 6 -22.5385 2.00000 7 -22.5349 2.00000 8 -22.5010 2.00000 9 -22.4202 2.00000 10 -22.4037 2.00000 11 -22.3598 2.00000 12 -22.3521 2.00000 13 -22.3098 2.00000 14 -22.2561 2.00000 15 -22.1845 2.00000 16 -22.0588 2.00000 17 -22.0445 2.00000 18 -21.9362 2.00000 19 -21.8893 2.00000 20 -21.8465 2.00000 21 -21.8359 2.00000 22 -21.8144 2.00000 23 -21.7577 2.00000 24 -21.6992 2.00000 25 -21.4465 2.00000 26 -20.2496 2.00000 27 -19.9282 2.00000 28 -19.8599 2.00000 29 -19.8526 2.00000 30 -19.7363 2.00000 31 -19.6980 2.00000 32 -19.6886 2.00000 33 -19.6644 2.00000 34 -19.6203 2.00000 35 -19.3401 2.00000 36 -18.1350 2.00000 37 -18.0714 2.00000 38 -17.9302 2.00000 39 -17.8966 2.00000 40 -17.7019 2.00000 41 -17.2492 2.00000 42 -17.0939 2.00000 43 -17.0775 2.00000 44 -16.9376 2.00000 45 -16.8613 2.00000 46 -16.8037 2.00000 47 -16.7250 2.00000 48 -16.6475 2.00000 49 -16.5506 2.00000 50 -16.3625 2.00000 51 -15.9831 2.00000 52 -15.9128 2.00000 53 -15.8193 2.00000 54 -15.7088 2.00000 55 -15.5741 2.00000 56 -15.3214 2.00000 57 -15.2494 2.00000 58 -15.2246 2.00000 59 -15.0360 2.00000 60 -14.9612 2.00000 61 -14.9454 2.00000 62 -14.7409 2.00000 63 -14.7110 2.00000 64 -14.6790 2.00000 65 -14.3793 2.00000 66 -14.3049 2.00000 67 -14.2531 2.00000 68 -14.1833 2.00000 69 -14.1541 2.00000 70 -14.1330 2.00000 71 -14.0468 2.00000 72 -13.9893 2.00000 73 -13.9452 2.00000 74 -13.9323 2.00000 75 -13.8846 2.00000 76 -13.8256 2.00000 77 -13.6635 2.00000 78 -13.6025 2.00000 79 -13.4428 2.00000 80 -13.3352 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-5.5275 2.00000 230 -5.5032 2.00000 231 -5.4842 2.00000 232 -5.4698 2.00000 233 -5.4656 2.00000 234 -5.4153 2.00000 235 -5.4063 2.00000 236 -5.3503 2.00000 237 -5.3300 2.00000 238 -5.3066 2.00000 239 -5.2801 2.00000 240 -5.2578 2.00000 241 -5.2342 2.00000 242 -5.2072 2.00000 243 -5.1903 2.00000 244 -5.1577 2.00000 245 -5.1387 2.00000 246 -5.1278 2.00000 247 -5.0696 2.00000 248 -5.0563 2.00000 249 -5.0431 2.00000 250 -5.0277 2.00000 251 -5.0097 2.00000 252 -4.9590 2.00000 253 -4.9290 2.00000 254 -4.9172 2.00000 255 -4.8870 2.00000 256 -4.8648 2.00000 257 -4.8012 2.00000 258 -4.7916 2.00000 259 -4.7700 2.00000 260 -4.7351 2.00000 261 -4.7178 2.00000 262 -4.6808 2.00000 263 -4.6451 2.00000 264 -4.5953 2.00000 265 -4.5794 2.00000 266 -4.5139 2.00000 267 -4.4370 2.00000 268 -4.3507 2.00000 269 -4.3005 2.00000 270 -4.2712 2.00000 271 -4.2460 2.00000 272 -4.1024 2.00000 273 -4.0990 2.00000 274 -4.0672 2.00000 275 -4.0367 2.00000 276 -3.9467 2.00000 277 -3.9462 2.00000 278 -3.8212 2.00000 279 -3.7636 2.00000 280 -3.6604 2.00000 281 -3.5596 2.00000 282 -3.5203 2.00000 283 -3.4083 2.00000 284 -3.3989 2.00000 285 -3.3771 2.00000 286 -3.3614 2.00000 287 -3.2262 2.00000 288 -3.0892 2.00000 289 -3.0160 2.00000 290 -2.9404 2.00000 291 -2.8917 2.00000 292 -2.8605 2.00000 293 -2.8305 2.00000 294 -2.8223 2.00000 295 -2.8021 2.00000 296 -2.7678 2.00000 297 -2.7344 2.00000 298 -2.7065 2.00000 299 -2.6933 2.00000 300 -2.6323 2.00000 301 -2.5867 2.00000 302 -2.5780 2.00000 303 -2.5510 2.00000 304 -2.5116 2.00000 305 -2.4659 2.00000 306 -2.4469 2.00000 307 -2.4255 2.00000 308 -2.3439 2.00000 309 -2.3278 2.00000 310 -2.3238 2.00000 311 -2.3050 2.00000 312 -2.2702 2.00000 313 -2.2525 2.00000 314 -2.2378 2.00000 315 -2.1871 2.00000 316 -2.1700 2.00000 317 -2.1352 2.00000 318 -2.0336 2.00000 319 -1.9437 2.00000 320 -1.8921 2.00000 321 -1.8547 2.00000 322 -1.8151 2.00000 323 -1.8043 2.00000 324 -1.7700 2.00000 325 -1.7588 2.00000 326 -1.7429 2.00000 327 -1.7261 2.00000 328 -1.6966 2.00000 329 -1.6427 2.00000 330 -1.5987 2.00000 331 -1.5908 2.00000 332 -1.5161 2.00000 333 -1.5000 2.00000 334 -1.4548 2.00000 335 -1.4492 2.00000 336 -1.4210 2.00000 337 -1.4017 2.00000 338 -1.3604 2.00000 339 -1.3344 2.00000 340 -1.2648 2.00000 341 -1.1573 2.00000 342 -0.8391 2.00256 343 -0.6661 2.04495 344 -0.5948 2.07062 345 -0.5007 1.97272 346 -0.4806 1.90916 347 0.5295 -0.00000 348 0.6309 -0.00000 349 0.8323 -0.00000 350 0.8920 -0.00000 351 1.0715 -0.00000 352 1.2042 -0.00000 353 1.6554 -0.00000 354 1.6753 -0.00000 355 1.8245 -0.00000 356 1.8474 -0.00000 357 1.8932 -0.00000 358 1.9585 -0.00000 359 1.9782 -0.00000 360 2.1611 -0.00000 361 2.2249 -0.00000 362 2.7312 -0.00000 363 2.9653 -0.00000 364 3.0668 -0.00000 365 3.0796 -0.00000 366 3.1279 -0.00000 367 3.2209 -0.00000 368 3.2481 -0.00000 369 3.2755 -0.00000 370 3.3606 -0.00000 371 3.3703 -0.00000 372 3.4140 -0.00000 373 3.4399 -0.00000 374 3.5352 -0.00000 375 3.6061 -0.00000 376 3.6102 -0.00000 377 3.6440 -0.00000 378 3.6638 -0.00000 379 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-0.004 8.392 -0.004 0.011 -18.563 total augmentation occupancy for first ion, spin component: 1 9.134 -4.363 -0.450 -0.027 -0.315 -0.105 -0.003 -0.070 -4.363 2.235 0.284 0.049 0.242 0.067 0.002 0.046 -0.450 0.284 1.884 -0.202 0.249 0.204 -0.039 0.035 -0.027 0.049 -0.202 1.399 0.207 -0.040 0.119 0.027 -0.315 0.242 0.249 0.207 1.532 0.035 0.027 0.131 -0.105 0.067 0.204 -0.040 0.035 0.026 -0.007 0.006 -0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003 -0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3815.60344 19.53828 -3012.07945 -196.96465 2247.95899 1113.29679 Hartree 5985.66571 9620.10077 6486.86591 -320.26876 1144.16695 202.83047 E(xc) -2773.14420 -2775.24430 -2772.83385 1.00345 5.77901 4.87592 Local -10807.28924-18372.74798-12170.91709 544.26331 -3320.83528 -1236.66533 n-local -1260.68172 -1259.56636 -1258.59654 -8.02304 -0.15857 -5.22096 augment 136.99440 139.29787 140.76442 -0.38514 2.30283 0.25404 Kinetic 11611.49139 11713.01276 11666.13716 -18.40874 -79.91001 -74.62685 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.7495465 -10.7914063 -15.8418896 1.2164317 -0.6960749 4.7440751 in kB -11.6923142 -7.1087176 -10.4356667 0.8013107 -0.4585315 3.1251062 external PRESSURE = -9.7455662 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 13.403385510 0.000000000 0.000000000 0.074608016 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0.546E-03 ----------------------------------------------------------------------------------------------- 0.867E+01 0.505E+01 0.605E+02 -.373E-13 0.256E-12 -.281E-12 -.871E+01 -.506E+01 -.605E+02 0.126E-02 -.153E-01 0.114E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59760 5.95653 11.86943 -0.005548 -0.002501 0.006196 0.29514 6.65099 12.46594 0.006278 0.011434 0.005046 0.38514 7.92534 11.88695 -0.000662 -0.009210 0.005020 12.77583 8.04206 10.85616 -0.004542 -0.007548 0.005020 1.30948 8.86758 12.32331 0.009416 -0.001728 0.008122 2.12168 8.44938 13.37106 -0.001918 -0.013274 0.000363 2.04533 7.16532 0.46000 -0.000267 0.001937 -0.003572 1.13521 6.21456 0.01448 -0.001434 0.000502 0.000442 2.89682 7.13159 1.67623 -0.010541 -0.001716 -0.018095 3.01807 9.27651 0.74295 -0.007792 -0.010777 -0.010129 3.65859 9.02027 3.10954 0.001306 -0.002966 -0.010273 4.59423 10.04258 3.25206 -0.002064 -0.002243 -0.000602 4.67989 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11.62071 11.03370 0.001259 -0.000386 0.007403 13.23087 3.35559 11.22148 0.009093 0.005507 0.004457 11.51131 3.40885 9.42351 0.004855 0.001961 0.006054 1.17860 4.98567 6.92020 -0.001553 -0.009330 0.001248 2.91550 4.38294 8.57768 -0.008416 -0.000020 -0.000303 11.82920 7.24784 3.71664 -0.002068 -0.005068 -0.000427 9.73533 8.38664 8.21758 0.002878 -0.005800 0.002299 7.80314 10.58138 2.44609 -0.006353 0.022250 0.009735 6.37142 12.47604 1.72803 -0.009093 0.013436 -0.002178 7.85066 1.43871 5.00762 -0.006036 0.001425 -0.008634 9.29407 12.93755 5.73055 -0.001806 0.007675 -0.000415 4.00375 2.69250 3.03776 -0.003555 0.007628 -0.006933 2.82806 3.43639 0.96002 0.001168 0.002820 -0.007041 5.88260 1.53245 12.05023 -0.004497 -0.001080 0.001549 7.07398 0.85887 0.62327 -0.008430 0.009291 0.003706 11.27550 6.59695 10.34175 0.006203 -0.000908 0.005819 3.75783 2.86221 12.19851 -0.004634 -0.001656 -0.007941 ----------------------------------------------------------------------------------- total drift: -0.031678 -0.025966 0.039040 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4128488726 eV energy without entropy= -1428.4619150088 energy(sigma->0) = -1428.42920425 d Force = 0.6832590E-03[ 0.322E-03, 0.104E-02] d Energy = 0.7022746E-03-0.190E-04 d Force =-0.3595756E+00[-0.361E+00,-0.358E+00] d Ewald =-0.3595749E+00-0.691E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000702 1 .order -0.000683 -0.001044 -0.000322 (g-gl).g = 0.250E-02 g.g = 0.293E-02 gl.gl = 0.658E-02 g(Force) = 0.293E-02 g(Stress)= 0.000E+00 ortho = 0.543E-03 gamma = 0.38009 trial = 0.33342 opt step = 0.48234 (harmonic = 0.48234) maximal distance =0.00121570 next E = -1428.412902 (d E = -0.00076) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4997526E-04 (-0.1915888E-02) number of electron 692.0000025 magnetization augmentation part 29.5260476 magnetization free energy = -0.142841290099E+04 energy without entropy= -0.142846188617E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.3796243E-04 (-0.4834292E-04) number of electron 692.0000025 magnetization augmentation part 29.5260719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 0.9444 free energy = -0.142841293895E+04 energy without entropy= -0.142846184282E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 3) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) : 0.2922054E-05 (-0.1334935E-05) number of electron 692.0000025 magnetization augmentation part 29.5260719 magnetization free energy = -0.142841293603E+04 energy without entropy= -0.142846183075E+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 -57.1012 2 -55.1892 3 -55.2092 4 -57.1251 5 -55.0501 6 -55.2551 7 -55.2697 8 -55.1564 9 -57.1903 10 -57.2161 11 -55.3046 12 -54.3883 13 -54.2722 14 -55.8169 15 -54.3221 16 -54.4415 17 -55.6282 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12.15257 0.20019 8.76348 0.001202 0.013265 0.018449 11.78459 12.82461 7.67354 -0.000535 -0.007535 -0.008650 11.45684 0.30525 10.05784 0.001306 0.004362 -0.008046 0.04723 1.48615 10.20587 -0.003536 0.017774 -0.008588 11.92423 1.46525 12.21816 0.002974 0.001572 0.004539 10.57453 1.47870 12.61575 0.011582 -0.006272 -0.001828 10.21083 1.92101 0.41533 0.003408 -0.003764 0.000102 11.18410 2.38331 1.30248 -0.003076 0.000098 -0.003473 12.52882 2.35199 0.92775 0.001410 -0.002266 0.002753 12.90054 1.88406 13.14177 -0.005032 -0.007424 -0.006776 9.79012 3.36767 3.06396 0.000388 -0.000104 -0.006913 8.84092 4.00919 2.26074 0.003395 -0.005246 -0.002014 7.77131 4.68594 2.85143 0.006260 -0.003493 0.004459 7.64178 4.72489 4.23736 -0.007747 -0.004806 0.000197 8.58764 4.06954 5.03840 0.000231 0.003830 -0.007275 9.65139 3.38920 4.45979 0.002180 -0.001030 -0.003787 5.40684 5.34537 5.40116 -0.021444 -0.025398 -0.008156 5.13317 6.48296 6.35032 -0.004125 0.011341 -0.000242 6.24280 7.33689 6.34352 0.007379 -0.008522 -0.014875 7.18426 6.85111 5.31406 0.007720 0.005062 -0.008495 6.39368 8.41317 7.21373 -0.019732 0.003921 0.019821 5.32463 8.61640 8.07393 -0.002566 -0.008203 -0.000508 4.16989 7.83238 8.03024 -0.013087 0.002903 0.015305 4.04075 6.73272 7.18036 0.006026 -0.003124 -0.008714 3.16849 8.45220 8.94202 0.001334 -0.014697 -0.001530 5.12653 9.71154 9.05196 -0.000303 -0.002710 -0.003921 3.06153 10.73489 10.01851 0.021799 -0.008941 0.008189 1.69870 10.88559 9.74328 -0.002219 -0.003514 0.002422 1.02910 12.05223 10.09813 0.003146 0.005483 0.008312 1.73372 13.12956 10.64210 -0.013373 -0.004568 -0.003677 3.06345 12.93717 11.02922 -0.001682 0.003172 0.007030 3.72075 11.74158 10.74413 -0.003173 -0.004488 0.004210 1.49345 3.63193 10.05724 0.007295 0.007561 -0.003409 0.09234 3.05850 10.21181 0.009689 -0.004536 0.001104 12.56833 3.57842 9.22327 0.009331 -0.003031 0.003711 12.96900 4.28295 8.14058 -0.003926 -0.004932 0.001461 0.90648 4.50954 7.86272 0.002422 0.004903 -0.007088 1.86245 4.16927 8.75683 0.006793 -0.004512 0.005162 11.07787 5.83632 7.92788 -0.000841 -0.012702 -0.005227 10.87157 6.95984 7.01289 0.000382 -0.004354 0.013256 11.51805 6.67431 5.80137 0.001470 -0.000588 -0.014883 12.30589 5.43270 5.98915 -0.009020 0.001197 0.001043 11.39513 7.49670 4.68528 -0.013459 0.006323 0.028162 10.63528 8.64024 4.90245 0.000949 0.002703 -0.020251 10.11250 8.97375 6.15389 -0.003884 -0.003830 0.010198 10.18795 8.14070 7.25670 0.009864 0.004782 -0.027221 9.33290 10.21719 6.02794 -0.008051 0.011732 0.004987 10.10004 9.61881 3.92278 0.006104 -0.004760 0.014795 8.61396 11.63944 4.14298 0.010605 0.003767 0.014778 7.82171 11.52161 2.99801 -0.002718 0.005356 0.006787 7.02650 12.59136 2.58983 -0.004737 0.018694 0.004264 7.02930 0.37350 3.34000 0.001629 -0.002905 -0.010331 7.86703 0.50315 4.45294 -0.007401 0.000688 -0.012606 8.66216 12.84752 4.84926 -0.005782 0.008105 -0.000305 5.58193 1.72405 1.94283 -0.004761 0.002001 0.002490 4.39092 2.44695 2.04764 -0.005166 0.011838 0.006109 3.74879 2.85633 0.88234 0.003013 0.002361 -0.002289 4.27684 2.53793 13.09802 -0.007339 0.000473 0.007283 5.46317 1.80877 13.01797 -0.007067 0.004604 -0.005241 6.13606 1.40782 0.70046 -0.003334 0.007626 -0.009072 12.05950 6.84869 10.95250 0.000095 0.002390 0.001531 3.39868 8.44812 1.83428 0.007410 -0.002590 0.002052 6.18848 2.13603 8.83242 0.002084 0.005650 -0.004820 8.39726 7.40995 12.37062 -0.005928 0.001886 0.010290 13.38886 12.94971 4.39436 0.003958 0.001592 0.003650 12.28225 1.04551 10.90349 -0.005872 -0.001809 -0.002909 6.71561 5.60039 4.89187 0.012265 0.016711 -0.001773 3.76918 9.61533 9.48525 0.003418 -0.011157 -0.001080 12.04678 5.00182 7.33324 -0.001250 -0.017912 0.010344 9.30750 10.52586 4.66504 0.008552 -0.002606 0.012880 3.78475 11.03367 6.71934 -0.007282 -0.012070 -0.005863 12.16926 4.83675 12.11720 -0.014269 -0.020097 0.015254 12.53388 8.94691 10.07035 0.002818 0.021054 -0.019771 3.09537 6.20097 2.44154 -0.000088 -0.022288 0.017631 3.32675 10.44934 0.60512 0.006195 0.011114 -0.002019 12.25910 11.42445 12.63712 0.008847 0.004180 -0.005486 7.76298 1.02782 10.18051 -0.009744 -0.007956 0.004834 4.79880 3.81150 7.97844 -0.007510 0.009680 -0.014298 9.75844 5.70961 13.27860 0.028045 -0.006658 0.031028 6.48570 8.39261 11.40393 0.004008 0.008578 0.008447 10.93805 2.75460 2.61598 -0.000264 0.004173 0.005999 11.94440 11.22205 5.04710 -0.006350 -0.016814 -0.007681 1.50763 1.26954 4.57944 0.031331 0.023669 -0.013652 10.34550 13.24834 10.30561 -0.003013 0.013156 -0.012171 2.25694 3.70362 11.02677 0.008672 0.010502 -0.001572 1.23168 1.01241 10.84592 0.000959 -0.010406 0.010251 4.70689 4.39666 5.11277 0.006663 0.006570 -0.002523 8.18062 7.41017 4.87612 -0.012565 -0.008674 -0.003005 2.02908 8.05141 9.15107 -0.004549 -0.013480 0.002920 5.93805 10.55220 9.39286 -0.006451 -0.002545 0.000994 6.20013 1.44248 3.14708 -0.009789 0.019053 -0.001187 10.52494 5.63208 9.00742 0.002938 -0.011984 -0.006215 13.06067 4.87310 5.21347 0.006823 -0.018491 -0.011518 8.77513 10.83498 6.93239 0.009280 -0.008358 -0.014114 10.24266 9.63729 2.71522 0.001265 -0.000844 -0.016934 1.35317 9.87569 11.91620 -0.004236 -0.025666 0.007996 1.03794 5.22824 0.46999 0.000171 0.018950 -0.007446 5.23053 10.31211 2.41171 -0.006696 -0.001582 0.010951 5.38978 11.57191 4.54814 -0.013392 -0.015753 0.005212 2.21501 9.16226 6.18850 -0.001020 -0.002611 -0.007231 2.06636 7.88985 4.05413 0.013161 0.017567 -0.006645 6.49686 11.49817 6.69584 -0.014079 0.004263 0.000819 7.51972 0.08756 7.70792 -0.000099 -0.007768 -0.001638 3.61020 1.72565 8.50256 0.012307 -0.009638 -0.001870 2.58039 13.08261 7.49484 -0.007689 -0.004606 0.000440 5.36867 6.17332 9.69096 0.004679 0.000069 -0.001483 8.93905 3.27325 11.85693 -0.002032 0.006377 0.007722 10.28481 7.65119 0.78106 -0.001442 0.019057 -0.000406 12.03388 9.38434 0.84755 0.012062 0.006154 -0.003114 10.15036 11.43671 11.03569 0.013378 -0.011996 0.002044 8.40660 9.69338 10.93651 0.004125 0.007958 -0.002702 1.24841 11.78785 0.10241 0.004148 0.005141 0.004197 1.81169 12.47330 2.42409 -0.001036 -0.003199 0.003950 11.07684 13.00271 3.25033 0.000816 -0.001080 0.000709 10.51713 12.21686 0.97682 0.002144 0.003270 -0.004998 1.48102 1.82895 7.61083 0.002425 -0.009391 -0.000198 10.92063 12.15790 7.70480 0.005703 0.007884 -0.003780 9.80795 1.10764 11.93801 -0.001477 -0.005716 0.000966 9.16318 1.88098 0.71129 -0.001909 -0.000800 0.003828 13.28729 2.66892 1.64557 -0.001951 -0.002646 -0.004174 0.48757 1.84678 12.88579 -0.001649 -0.003961 -0.000097 8.97207 4.04752 1.18302 0.006014 -0.001113 -0.005188 7.05300 5.22095 2.22856 -0.002615 -0.005232 -0.005461 8.49696 4.11906 6.12585 -0.005422 -0.001831 0.002610 10.40210 2.88625 5.07160 -0.001683 0.006993 -0.004469 7.26776 9.06440 7.22536 -0.007950 -0.011158 -0.006930 3.14501 6.11607 7.16204 -0.000748 0.001715 -0.005611 1.12546 10.08419 9.28419 0.007452 0.008100 0.002321 13.43069 12.07518 9.93794 -0.003429 0.004028 0.002813 3.59106 0.33725 11.54427 -0.008617 -0.004793 -0.001605 4.76072 11.62065 11.03375 0.002894 -0.000305 0.008085 13.23099 3.35581 11.22169 0.009910 0.004035 0.002032 11.51141 3.40886 9.42359 0.002841 0.001533 0.006621 1.17859 4.98560 6.92012 -0.002382 -0.010029 0.002575 2.91560 4.38295 8.57763 -0.010719 -0.000013 -0.000502 11.82913 7.24772 3.71680 0.000954 -0.006109 -0.008161 9.73536 8.38666 8.21749 0.002575 -0.005853 0.003708 7.80312 10.58151 2.44625 -0.006098 0.021093 0.009196 6.37136 12.47621 1.72807 -0.008608 0.011590 -0.002921 7.85049 1.43908 5.00760 -0.005396 -0.003937 -0.011036 9.29398 12.93765 5.73045 -0.001690 0.007756 -0.000222 4.00365 2.69264 3.03772 -0.001400 0.006628 -0.008490 2.82795 3.43655 0.95993 0.003757 0.001082 -0.006375 5.88255 1.53243 12.05029 -0.004554 -0.001041 0.001534 7.07386 0.85899 0.62332 -0.006819 0.008458 0.003560 11.27531 6.59683 10.34164 0.012971 0.001098 0.011008 3.75776 2.86218 12.19848 -0.005006 -0.001461 -0.008501 ----------------------------------------------------------------------------------- total drift: -0.037841 -0.029823 0.042780 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4129360297 eV energy without entropy= -1428.4618307486 energy(sigma->0) = -1428.42923427 d Force = 0.8269845E-04[ 0.214E-04, 0.144E-03] d Energy = 0.8715712E-04-0.446E-05 d Force =-0.1615804E+00[-0.162E+00,-0.161E+00] d Ewald =-0.1615800E+00-0.395E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3848389E-03 (-0.9293992E-02) number of electron 692.0000026 magnetization augmentation part 29.5255857 magnetization free energy = -0.142841332379E+04 energy without entropy= -0.142846209766E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1739918E-03 (-0.2146723E-03) number of electron 692.0000026 magnetization augmentation part 29.5254677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9210 0.9210 free energy = -0.142841349778E+04 energy without entropy= -0.142846224312E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.9547526E-05 (-0.6040849E-05) number of electron 692.0000026 magnetization augmentation part 29.5254677 magnetization free energy = -0.142841348823E+04 energy without entropy= -0.142846220791E+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 -55.1904 3 -55.2105 4 -57.1242 5 -55.0511 6 -55.2565 7 -55.2714 8 -55.1572 9 -57.1901 10 -57.2161 11 -55.3062 12 -54.3893 13 -54.2731 14 -55.8183 15 -54.3232 16 -54.4425 17 -55.6288 18 -54.2121 19 -54.3074 20 -55.3483 21 -54.3658 22 -54.2023 23 -57.3763 24 -55.4861 25 -55.4819 26 -57.4178 27 -55.3878 28 -55.4933 29 -55.4569 30 -55.3054 31 -57.3509 32 -57.4039 33 -55.2697 34 -54.0753 35 -54.0306 36 -55.3878 37 -53.8315 38 -54.0969 39 -55.5336 40 -54.1004 41 -54.2689 42 -55.2174 43 -54.2298 44 -54.0883 45 -57.2674 46 -55.2923 47 -55.3734 48 -57.2598 49 -55.2395 50 -55.4452 51 -55.2132 52 -55.1605 53 -56.9025 54 -57.4496 55 -55.3308 56 -54.1646 57 -54.2522 58 -55.6574 59 -54.1363 60 -54.2315 61 -55.9419 62 -54.3445 63 -54.5215 64 -55.3630 65 -54.6313 66 -54.4750 67 -57.1752 68 -55.3465 69 -55.3506 70 -57.2413 71 -55.1922 72 -55.2945 73 -55.3362 74 -55.2692 75 -57.2767 76 -57.1331 77 -55.2600 78 -54.1246 79 -54.1788 80 -55.7053 81 -54.0914 82 -54.1406 83 -56.4040 84 -54.9703 85 -54.9729 86 -55.9891 87 -55.1413 88 -54.5790 89 -57.8271 90 -55.5542 91 -55.5592 92 -57.6694 93 -55.3671 94 -55.3939 95 -55.3763 96 -55.3590 97 -57.3067 98 -57.2457 99 -55.3969 100 -54.5001 101 -54.3875 102 -55.8183 103 -54.2705 104 -54.4749 105 -55.4191 106 -53.7461 107 -53.8122 108 -53.6142 109 -53.9441 110 -54.0097 111 -70.2268 112 -70.5722 113 -70.8686 114 -70.8267 115 -70.6509 116 -70.5257 117 -70.5565 118 -70.6548 119 -71.1430 120 -70.7600 121 -77.2216 122 -75.7987 123 -75.7680 124 -75.8928 125 -75.9540 126 -76.8218 127 -76.0527 128 -76.1440 129 -76.0991 130 -76.1132 131 -77.2646 132 -76.0498 133 -75.8957 134 -75.4880 135 -75.7092 136 -77.1625 137 -75.8069 138 -75.9807 139 -75.9666 140 -75.8431 141 -77.0931 142 -76.6573 143 -76.3971 144 -76.0279 145 -75.9402 146 -37.9100 147 -38.0646 148 -37.5748 149 -37.5894 150 -37.7097 151 -37.7186 152 -37.4454 153 -37.4670 154 -37.7106 155 -37.6101 156 -38.3700 157 -38.1743 158 -37.2404 159 -37.3739 160 -36.9104 161 -37.2417 162 -37.2964 163 -37.3816 164 -37.5404 165 -37.4014 166 -38.2454 167 -38.0745 168 -37.2114 169 -37.6811 170 -37.3703 171 -37.3946 172 -37.5845 173 -37.6872 174 -37.9995 175 -37.8321 176 -38.1348 177 -38.2251 178 -37.2276 179 -37.6380 180 -37.3301 181 -37.1599 182 -37.8244 183 -38.0682 184 -38.1452 185 -37.7036 186 -38.2942 187 -38.3279 188 -37.6647 189 -37.7066 190 -37.5594 191 -37.7762 192 -36.8400 193 -37.0029 194 -37.3016 195 -37.5411 196 -39.8036 197 -36.7786 E-fermi : -0.3432 XC(G=0): -7.3922 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9504 2.00000 2 -22.6684 2.00000 3 -22.6421 2.00000 4 -22.5906 2.00000 5 -22.5897 2.00000 6 -22.5368 2.00000 7 -22.5353 2.00000 8 -22.5016 2.00000 9 -22.4191 2.00000 10 -22.4030 2.00000 11 -22.3615 2.00000 12 -22.3519 2.00000 13 -22.3111 2.00000 14 -22.2521 2.00000 15 -22.1814 2.00000 16 -22.0566 2.00000 17 -22.0425 2.00000 18 -21.9362 2.00000 19 -21.8844 2.00000 20 -21.8436 2.00000 21 -21.8365 2.00000 22 -21.8173 2.00000 23 -21.7592 2.00000 24 -21.6951 2.00000 25 -21.4453 2.00000 26 -20.2482 2.00000 27 -19.9293 2.00000 28 -19.8595 2.00000 29 -19.8530 2.00000 30 -19.7365 2.00000 31 -19.6984 2.00000 32 -19.6902 2.00000 33 -19.6666 2.00000 34 -19.6233 2.00000 35 -19.3368 2.00000 36 -18.1329 2.00000 37 -18.0720 2.00000 38 -17.9314 2.00000 39 -17.8981 2.00000 40 -17.7079 2.00000 41 -17.2486 2.00000 42 -17.0943 2.00000 43 -17.0781 2.00000 44 -16.9365 2.00000 45 -16.8622 2.00000 46 -16.8049 2.00000 47 -16.7261 2.00000 48 -16.6474 2.00000 49 -16.5505 2.00000 50 -16.3637 2.00000 51 -15.9819 2.00000 52 -15.9133 2.00000 53 -15.8205 2.00000 54 -15.7093 2.00000 55 -15.5775 2.00000 56 -15.3209 2.00000 57 -15.2471 2.00000 58 -15.2233 2.00000 59 -15.0361 2.00000 60 -14.9642 2.00000 61 -14.9473 2.00000 62 -14.7409 2.00000 63 -14.7106 2.00000 64 -14.6802 2.00000 65 -14.3804 2.00000 66 -14.3023 2.00000 67 -14.2535 2.00000 68 -14.1844 2.00000 69 -14.1545 2.00000 70 -14.1330 2.00000 71 -14.0464 2.00000 72 -13.9887 2.00000 73 -13.9452 2.00000 74 -13.9317 2.00000 75 -13.8839 2.00000 76 -13.8250 2.00000 77 -13.6644 2.00000 78 -13.6029 2.00000 79 -13.4437 2.00000 80 -13.3357 2.00000 81 -12.9986 2.00000 82 -12.8752 2.00000 83 -12.8542 2.00000 84 -12.7577 2.00000 85 -12.6132 2.00000 86 -12.5241 2.00000 87 -12.5121 2.00000 88 -12.4538 2.00000 89 -12.3985 2.00000 90 -12.2383 2.00000 91 -12.1344 2.00000 92 -11.9681 2.00000 93 -11.9408 2.00000 94 -11.6980 2.00000 95 -11.6722 2.00000 96 -11.5746 2.00000 97 -11.4244 2.00000 98 -11.4036 2.00000 99 -11.2774 2.00000 100 -11.1781 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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 8.393 0.004 0.006 8.418 -0.008 0.004 -18.604 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 8.393 -0.004 0.011 -18.563 total augmentation occupancy for first ion, spin component: 1 9.130 -4.360 -0.450 -0.027 -0.316 -0.105 -0.003 -0.070 -4.360 2.234 0.284 0.050 0.242 0.067 0.002 0.046 -0.450 0.284 1.883 -0.202 0.249 0.203 -0.039 0.035 -0.027 0.050 -0.202 1.399 0.207 -0.040 0.119 0.027 -0.316 0.242 0.249 0.207 1.532 0.035 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7.24741 3.71697 -0.000802 -0.003832 -0.005398 9.73544 8.38662 8.21740 0.006877 -0.007382 -0.005480 7.80298 10.58206 2.44668 -0.005865 0.012388 0.004535 6.37113 12.47670 1.72810 -0.005522 0.008427 -0.000816 7.85010 1.43971 5.00740 -0.004580 -0.011983 -0.014848 9.29379 12.93794 5.73027 -0.002887 0.009388 -0.000516 4.00346 2.69300 3.03751 -0.000526 0.006672 -0.004563 2.82780 3.43685 0.95967 0.007791 -0.001715 -0.004836 5.88241 1.53237 12.05041 -0.004842 -0.000829 -0.000382 7.07356 0.85935 0.62347 -0.001595 0.005815 0.002029 11.27518 6.59662 10.34161 0.018736 0.003218 0.015175 3.75754 2.86209 12.19829 -0.004197 -0.002236 -0.004260 ----------------------------------------------------------------------------------- total drift: -0.040515 -0.022055 0.035943 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4134882349 eV energy without entropy= -1428.4622079124 energy(sigma->0) = -1428.42972813 d Force = 0.5501839E-03[ 0.311E-03, 0.790E-03] d Energy = 0.5522052E-03-0.202E-05 d Force = 0.6691777E+00[ 0.668E+00, 0.670E+00] d Ewald = 0.6691771E+00 0.647E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000552 1 .order -0.000550 -0.000790 -0.000311 (g-gl).g = 0.252E-02 g.g = 0.239E-02 gl.gl = 0.293E-02 g(Force) = 0.239E-02 g(Stress)= 0.000E+00 ortho = 0.144E-03 gamma = 0.86210 trial = 0.31402 opt step = 0.51787 (harmonic = 0.51787) maximal distance =0.00132320 next E = -1428.413587 (d E = -0.00065) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3373879E-04 (-0.3870702E-02) number of electron 692.0000027 magnetization augmentation part 29.5250807 magnetization free energy = -0.142841353152E+04 energy without entropy= -0.142846216664E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.6423300E-04 (-0.8412889E-04) number of electron 692.0000027 magnetization augmentation part 29.5250832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0034 1.0034 free energy = -0.142841359575E+04 energy without entropy= -0.142846219271E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 3) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3642708E-05 (-0.2677516E-05) number of electron 692.0000027 magnetization augmentation part 29.5250832 magnetization free energy = -0.142841359211E+04 energy without entropy= -0.142846217290E+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 -55.1910 3 -55.2112 4 -57.1244 5 -55.0515 6 -55.2570 7 -55.2718 8 -55.1573 9 -57.1903 10 -57.2166 11 -55.3073 12 -54.3900 13 -54.2737 14 -55.8191 15 -54.3238 16 -54.4432 17 -55.6294 18 -54.2127 19 -54.3079 20 -55.3491 21 -54.3666 22 -54.2031 23 -57.3770 24 -55.4866 25 -55.4825 26 -57.4181 27 -55.3884 28 -55.4938 29 -55.4577 30 -55.3060 31 -57.3507 32 -57.4046 33 -55.2695 34 -54.0748 35 -54.0303 36 -55.3870 37 -53.8313 38 -54.0967 39 -55.5329 40 -54.0999 41 -54.2686 42 -55.2173 43 -54.2297 44 -54.0880 45 -57.2676 46 -55.2926 47 -55.3737 48 -57.2595 49 -55.2395 50 -55.4451 51 -55.2132 52 -55.1609 53 -56.9022 54 -57.4503 55 -55.3305 56 -54.1644 57 -54.2519 58 -55.6569 59 -54.1360 60 -54.2313 61 -55.9414 62 -54.3439 63 -54.5211 64 -55.3627 65 -54.6312 66 -54.4747 67 -57.1757 68 -55.3463 69 -55.3506 70 -57.2412 71 -55.1924 72 -55.2945 73 -55.3362 74 -55.2691 75 -57.2770 76 -57.1336 77 -55.2612 78 -54.1256 79 -54.1799 80 -55.7064 81 -54.0926 82 -54.1416 83 -56.4038 84 -54.9707 85 -54.9729 86 -55.9891 87 -55.1411 88 -54.5788 89 -57.8272 90 -55.5546 91 -55.5596 92 -57.6696 93 -55.3671 94 -55.3940 95 -55.3764 96 -55.3593 97 -57.3068 98 -57.2452 99 -55.3964 100 -54.4995 101 -54.3871 102 -55.8174 103 -54.2700 104 -54.4745 105 -55.4183 106 -53.7455 107 -53.8118 108 -53.6139 109 -53.9438 110 -54.0092 111 -70.2276 112 -70.5734 113 -70.8701 114 -70.8275 115 -70.6520 116 -70.5258 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0.00000 444 7.2082 0.00000 445 7.2141 0.00000 446 7.2464 0.00000 447 7.2661 0.00000 448 7.2981 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 -18.572 0.011 0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.563 total augmentation occupancy for first ion, spin component: 1 9.126 -4.357 -0.449 -0.028 -0.316 -0.105 -0.003 -0.070 -4.357 2.232 0.284 0.050 0.242 0.067 0.002 0.046 -0.449 0.284 1.882 -0.202 0.249 0.203 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Kinetic 11611.91282 11712.63257 11666.37482 -18.42729 -80.18718 -74.67368 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.4378948 -11.1015961 -15.6817498 1.2812946 -0.8569712 4.7461810 in kB -11.4870172 -7.3130516 -10.3301764 0.8440384 -0.5645201 3.1264934 external PRESSURE = -9.7100817 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59756 5.95653 11.87025 -0.025188 -0.014413 -0.002408 0.29556 6.65134 12.46656 -0.027999 -0.019801 -0.008740 0.38530 7.92491 11.88752 -0.007455 0.008149 -0.009069 12.77620 8.04171 10.85684 -0.024784 0.014157 -0.030355 1.30953 8.86696 12.32357 0.007947 0.003281 0.001377 2.12154 8.44845 13.37078 0.011214 0.018726 0.000126 2.04509 7.16520 0.45946 0.010177 -0.013395 0.011995 1.13511 6.21465 0.01448 0.003085 -0.000400 0.002821 2.89632 7.13164 1.67514 0.009054 -0.041338 0.030066 3.01796 9.27566 0.74261 0.005382 0.018778 -0.011482 3.65853 9.02005 3.10901 0.000932 0.001163 0.000544 4.59396 10.04260 3.25244 0.002103 -0.007878 -0.019541 4.67960 10.75202 4.45106 -0.001386 -0.011318 -0.015086 3.82346 10.41351 5.49621 -0.007816 0.007839 0.030814 2.89209 9.37744 5.36124 -0.014179 -0.016556 -0.007725 2.80873 8.67967 4.17115 0.000194 -0.003416 -0.015460 4.46588 12.20555 7.01620 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12.05939 6.84862 10.95275 0.000691 -0.002538 0.004038 3.39900 8.44770 1.83373 0.001977 -0.003891 0.002599 6.18887 2.13626 8.83228 0.000436 0.002168 -0.009197 8.39666 7.41057 12.37195 -0.007640 -0.009938 0.002215 13.38907 12.94964 4.39441 0.006125 0.006341 0.007017 12.28207 1.04553 10.90321 0.000356 0.002408 0.004115 6.71525 5.60051 4.89142 0.013446 -0.001256 -0.008371 3.76924 9.61477 9.48575 0.002834 -0.012966 -0.002205 12.04653 5.00052 7.33289 -0.001218 -0.012693 0.008146 9.30765 10.52606 4.66516 0.009453 -0.001429 0.007350 3.78471 11.03330 6.71950 -0.014394 -0.021015 -0.010479 12.16824 4.83668 12.11765 0.003940 0.008058 0.012492 12.53427 8.94683 10.07014 0.013409 -0.011322 0.011889 3.09481 6.20068 2.44140 -0.010119 0.012963 -0.016337 3.32699 10.44898 0.60539 -0.005522 -0.015017 -0.005918 12.25982 11.42507 12.63667 -0.000527 -0.002297 0.009025 7.76180 1.02694 10.18030 -0.009443 0.003867 0.006951 4.79924 3.81218 7.97848 0.014237 -0.003390 0.004234 9.75851 5.70924 13.27910 -0.027408 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10.92063 12.15798 7.70431 0.009801 0.011482 -0.001588 9.80801 1.10726 11.93809 0.000286 -0.005322 0.002104 9.16330 1.88085 0.71138 -0.002713 -0.001352 0.003468 13.28730 2.66879 1.64550 0.000622 -0.001760 -0.001382 0.48750 1.84647 12.88573 0.000913 -0.003594 0.000796 8.97243 4.04747 1.18301 0.006165 -0.000684 -0.013749 7.05291 5.22061 2.22855 -0.001323 -0.005705 -0.007140 8.49656 4.11899 6.12569 -0.002877 -0.002650 -0.000205 10.40233 2.88654 5.07134 0.001454 0.004271 -0.002449 7.26705 9.06421 7.22552 -0.006827 -0.009941 -0.005610 3.14514 6.11577 7.16122 -0.000574 0.003222 -0.004138 1.12616 10.08435 9.28420 0.001198 -0.000052 -0.001632 13.43063 12.07550 9.93823 0.005622 -0.000491 0.002609 3.59053 0.33791 11.54449 -0.008207 -0.011247 -0.002707 4.76050 11.62049 11.03411 0.003056 0.001305 0.009304 13.23159 3.35659 11.22234 0.012935 -0.001460 -0.007230 11.51181 3.40893 9.42401 0.001967 0.000115 0.007875 1.17852 4.98512 6.91996 -0.001755 -0.006127 -0.004029 2.91562 4.38298 8.57748 -0.004881 0.001742 -0.002102 11.82895 7.24721 3.71708 -0.002123 -0.002247 -0.003291 9.73549 8.38659 8.21734 0.009917 -0.008486 -0.011945 7.80289 10.58242 2.44696 -0.005669 0.006900 0.001579 6.37098 12.47701 1.72812 -0.003412 0.006428 0.000648 7.84984 1.44011 5.00727 -0.004110 -0.017199 -0.017431 9.29367 12.93813 5.73016 -0.003721 0.010420 -0.000829 4.00333 2.69324 3.03738 -0.000065 0.006784 -0.001846 2.82771 3.43705 0.95950 0.010308 -0.003433 -0.003894 5.88231 1.53233 12.05049 -0.004991 -0.000706 -0.001723 7.07336 0.85958 0.62357 0.001663 0.004173 0.001074 11.27509 6.59649 10.34159 0.022651 0.004617 0.017979 3.75740 2.86203 12.19816 -0.003672 -0.002696 -0.001552 ----------------------------------------------------------------------------------- total drift: -0.040703 -0.024050 0.039266 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4135921115 eV energy without entropy= -1428.4621728982 energy(sigma->0) = -1428.42978571 d Force = 0.1047032E-03[ 0.765E-05, 0.202E-03] d Energy = 0.1038766E-03 0.827E-06 d Force = 0.4335775E+00[ 0.433E+00, 0.434E+00] d Ewald = 0.4335774E+00 0.147E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3578511E-03 (-0.6711161E-02) number of electron 692.0000027 magnetization augmentation part 29.5257498 magnetization free energy = -0.142841395361E+04 energy without entropy= -0.142846251323E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1222496E-03 (-0.1499274E-03) number of electron 692.0000027 magnetization augmentation part 29.5261666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9461 0.9461 free energy = -0.142841407585E+04 energy without entropy= -0.142846267319E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 3) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.4661830E-05 (-0.3870382E-05) number of electron 692.0000027 magnetization augmentation part 29.5261666 magnetization free energy = -0.142841407119E+04 energy without entropy= -0.142846265447E+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 -55.1908 3 -55.2109 4 -57.1252 5 -55.0511 6 -55.2571 7 -55.2717 8 -55.1569 9 -57.1909 10 -57.2164 11 -55.3066 12 -54.3893 13 -54.2730 14 -55.8195 15 -54.3232 16 -54.4425 17 -55.6300 18 -54.2134 19 -54.3083 20 -55.3493 21 -54.3669 22 -54.2041 23 -57.3772 24 -55.4870 25 -55.4827 26 -57.4190 27 -55.3884 28 -55.4940 29 -55.4576 30 -55.3060 31 -57.3525 32 -57.4042 33 -55.2693 34 -54.0747 35 -54.0303 36 -55.3869 37 -53.8311 38 -54.0966 39 -55.5328 40 -54.0998 41 -54.2683 42 -55.2170 43 -54.2294 44 -54.0878 45 -57.2673 46 -55.2925 47 -55.3733 48 -57.2605 49 -55.2392 50 -55.4452 51 -55.2132 52 -55.1607 53 -56.9018 54 -57.4506 55 -55.3305 56 -54.1643 57 -54.2520 58 -55.6567 59 -54.1360 60 -54.2312 61 -55.9412 62 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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 -3818.02358 16.58042 -3007.95095 -196.39505 2249.57723 1113.86495 Hartree 5983.80265 9617.42409 6489.89580 -320.35944 1145.24031 203.15197 E(xc) -2773.17655 -2775.26996 -2772.85726 1.00602 5.78365 4.87641 Local -10803.10761-18366.95614-12178.04431 543.89470 -3323.42279 -1237.49968 n-local -1260.76805 -1259.55359 -1258.66173 -8.04384 -0.13836 -5.21066 augment 136.99497 139.27588 140.76220 -0.38638 2.29447 0.25019 Kinetic 11612.17345 11712.58155 11666.51857 -18.43217 -80.26368 -74.67594 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.2871748 -11.1001921 -15.5201463 1.2838384 -0.9291608 4.7572425 in kB -11.3877320 -7.3121267 -10.2237219 0.8457141 -0.6120742 3.1337800 external PRESSURE = -9.6411935 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.482E+02 -.145E+02 -.767E+02 0.518E+02 0.156E+02 0.789E+02 -.357E+01 -.114E+01 -.226E+01 0.691E-03 -.665E-03 -.156E-02 -.554E+02 0.693E+02 -.962E+02 0.559E+02 -.700E+02 0.968E+02 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-0.002530 9.79025 3.36776 3.06366 0.005247 -0.005293 -0.002215 8.84108 4.00885 2.26036 0.001630 -0.003240 0.002500 7.77149 4.68544 2.85115 -0.004316 0.001474 0.003980 7.64131 4.72447 4.23707 0.004251 -0.002767 -0.003716 8.58764 4.06946 5.03801 -0.003496 0.003093 -0.000240 9.65163 3.38919 4.45941 -0.009742 0.008242 0.001562 5.40614 5.34467 5.40033 0.002459 0.009925 -0.000812 5.13270 6.48324 6.34955 -0.000903 -0.007594 -0.008705 6.24254 7.33663 6.34296 -0.003306 0.005582 0.001340 7.18368 6.85084 5.31339 -0.001342 0.009129 0.004235 6.39267 8.41284 7.21420 0.003917 -0.012756 -0.011460 5.32424 8.61573 8.07432 -0.007645 -0.002346 0.004575 4.16957 7.83193 8.03064 -0.005934 -0.011721 0.000928 4.04073 6.73261 7.17982 -0.007137 0.003765 0.003483 3.16874 8.45129 8.94241 -0.012047 -0.019329 -0.000835 5.12618 9.71100 9.05206 -0.001294 -0.004208 0.002926 3.06226 10.73413 10.01917 -0.002893 0.003627 0.008957 1.69940 10.88537 9.74367 -0.004336 0.010155 0.009030 1.02933 12.05207 10.09866 -0.007404 -0.006240 -0.001048 1.73314 13.12963 10.64257 0.008286 -0.010259 0.003095 3.06304 12.93728 11.02999 -0.004004 -0.005757 -0.001882 3.72044 11.74134 10.74478 0.006773 0.007588 0.012109 1.49428 3.63247 10.05728 0.005620 0.008811 0.001396 0.09320 3.05922 10.21237 0.002764 -0.017913 0.011633 12.56898 3.57842 9.22402 0.007040 0.000457 0.000687 12.96932 4.28235 8.14088 -0.006986 -0.001525 -0.008120 0.90653 4.50948 7.86249 0.005958 -0.005750 0.008384 1.86270 4.16944 8.75671 -0.001542 -0.003819 -0.000503 11.07789 5.83455 7.92736 -0.003062 0.002724 -0.000421 10.87217 6.95914 7.01315 0.001683 0.000775 -0.011181 11.51825 6.67366 5.80097 -0.003418 -0.005970 0.016556 12.30576 5.43138 5.98865 0.005755 -0.010918 -0.006583 11.39482 7.49682 4.68585 0.001705 -0.005217 -0.009091 10.63524 8.64052 4.90187 -0.001297 -0.002989 0.014968 10.11245 8.97403 6.15363 0.003758 -0.009349 -0.003337 10.18863 8.14071 7.25578 0.000382 -0.009460 0.014645 9.33269 10.21761 6.02768 0.010535 -0.008946 -0.000979 10.10024 9.61888 3.92307 0.003719 0.003332 -0.020116 8.61422 11.63979 4.14353 -0.000759 0.013843 0.002973 7.82168 11.52244 2.99889 -0.014459 0.020585 -0.000828 7.02626 12.59214 2.59001 -0.008706 0.014661 -0.004839 7.02881 0.37467 3.33915 0.004475 0.000116 0.006552 7.86621 0.50408 4.45221 0.005369 0.001760 0.002518 8.66152 12.84833 4.84890 -0.000645 0.016716 0.009669 5.58151 1.72462 1.94239 -0.005311 0.012870 0.013610 4.39094 2.44779 2.04768 -0.015872 0.012835 -0.010130 3.74860 2.85675 0.88236 -0.006679 0.008484 -0.005273 4.27612 2.53797 13.09806 -0.006282 0.001383 -0.006896 5.46254 1.80909 13.01785 -0.006327 0.002863 -0.006826 6.13567 1.40868 0.70014 -0.007919 0.005643 -0.002134 12.05934 6.84856 10.95290 -0.001266 -0.003305 0.003300 3.39917 8.44748 1.83351 -0.000023 -0.005031 0.001818 6.18906 2.13638 8.83213 0.000366 0.003670 -0.009210 8.39631 7.41075 12.37257 -0.002056 -0.006015 0.002761 13.38923 12.94968 4.39450 0.005543 0.005236 0.002513 12.28199 1.04556 10.90312 0.002337 0.005489 0.005577 6.71522 5.60055 4.89114 0.004624 -0.005745 -0.005057 3.76929 9.61439 9.48596 -0.000369 -0.010465 -0.000168 12.04640 4.99980 7.33281 -0.003420 -0.005617 0.000184 9.30782 10.52614 4.66528 0.006224 0.004660 -0.000368 3.78454 11.03293 6.71947 -0.011381 -0.009237 0.000804 12.16781 4.83672 12.11798 0.003204 0.004782 0.012687 12.53458 8.94668 10.07017 0.008354 -0.003192 0.003083 3.09446 6.20067 2.44118 -0.006387 -0.006029 -0.001625 3.32705 10.44868 0.60546 -0.004154 -0.003661 -0.009816 12.26015 11.42533 12.63655 -0.002072 -0.003749 0.010557 7.76117 1.02657 10.18027 -0.005067 0.003448 0.011131 4.79958 3.81246 7.97854 -0.000185 0.001866 -0.009329 9.75828 5.70926 13.27923 -0.006978 0.015660 0.006660 6.48683 8.39441 11.40513 -0.005691 0.002284 0.001170 10.93824 2.75470 2.61605 -0.000370 0.003782 -0.000756 11.94480 11.22197 5.04654 0.002052 0.004004 0.001799 1.50830 1.26964 4.57990 -0.003615 -0.008461 0.007887 10.34492 13.24962 10.30378 -0.009152 0.008476 -0.004895 2.25806 3.70495 11.02666 0.004095 0.007095 -0.005801 1.23077 1.01202 10.84684 0.010632 -0.009216 0.009962 4.70716 4.39582 5.11175 -0.008737 -0.008108 -0.003864 8.17977 7.41016 4.87596 0.009593 0.001085 -0.013565 2.02959 8.04946 9.15079 -0.008319 -0.004918 0.010737 5.93679 10.55229 9.39322 0.005019 -0.000110 -0.002951 6.19980 1.44407 3.14684 -0.003140 0.003349 -0.010953 10.52528 5.63036 9.00703 -0.001290 -0.011849 -0.000925 13.06101 4.87115 5.21347 -0.009229 -0.003040 -0.002819 8.77510 10.83558 6.93150 -0.006200 0.005063 0.013789 10.24261 9.63718 2.71527 -0.000780 0.001609 -0.003802 1.35332 9.87448 11.91695 -0.002661 -0.001995 -0.001391 1.03747 5.22900 0.46940 -0.000687 -0.007304 0.006774 5.23028 10.31213 2.41233 0.000153 0.001306 0.002702 5.38911 11.57102 4.54895 0.001816 0.000551 0.003430 2.21467 9.16172 6.18766 -0.009524 -0.005166 0.002544 2.06654 7.89031 4.05277 0.003174 0.008132 -0.003760 6.49551 11.49726 6.69524 -0.004480 -0.001573 0.000170 7.51928 0.08687 7.70795 0.010831 -0.009648 -0.003818 3.61175 1.72540 8.50291 0.004660 -0.009850 -0.003586 2.58016 13.08214 7.49482 0.006428 -0.002166 0.002569 5.36981 6.17417 9.69170 0.010456 -0.006110 0.001733 8.93812 3.27303 11.85686 -0.007476 0.012089 0.004730 10.28423 7.65281 0.78099 -0.000058 0.007163 0.010124 12.03483 9.38501 0.84690 0.006513 0.002800 -0.004094 10.15228 11.43676 11.03519 0.009908 -0.009969 -0.001921 8.40761 9.69422 10.93643 -0.000647 0.008329 -0.007801 1.24920 11.78827 0.10261 0.006252 0.003323 -0.002441 1.81194 12.47302 2.42473 0.003060 -0.002995 0.001351 11.07727 13.00254 3.25015 0.001611 0.000047 0.001940 10.51779 12.21716 0.97637 -0.000296 0.004875 -0.003545 1.48113 1.82788 7.61113 0.010316 -0.001307 0.003010 10.92072 12.15812 7.70408 0.006976 0.009222 -0.000976 9.80805 1.10703 11.93814 0.002368 -0.004787 0.003094 9.16333 1.88077 0.71145 -0.000606 -0.001785 0.002034 13.28730 2.66872 1.64546 0.000861 -0.001970 -0.001578 0.48748 1.84629 12.88571 -0.000045 -0.003636 0.001123 8.97266 4.04745 1.18287 0.005021 -0.000926 -0.010863 7.05285 5.22039 2.22847 0.000078 -0.006364 -0.006334 8.49635 4.11893 6.12562 -0.001761 -0.002746 -0.003279 10.40246 2.88671 5.07120 0.001000 0.004167 -0.001936 7.26666 9.06402 7.22553 -0.004461 -0.007994 -0.004954 3.14519 6.11566 7.16081 -0.001477 0.003345 -0.003414 1.12649 10.08443 9.28419 -0.000773 -0.001607 -0.002239 13.43066 12.07564 9.93839 0.006368 -0.002395 0.002028 3.59021 0.33810 11.54457 -0.006791 -0.011453 -0.001783 4.76044 11.62043 11.03436 0.002983 0.002742 0.010140 13.23199 3.35693 11.22257 0.012863 -0.003089 -0.007218 11.51201 3.40896 9.42428 0.004524 -0.000178 0.007830 1.17847 4.98485 6.91985 -0.000679 -0.005222 -0.005169 2.91558 4.38301 8.57739 -0.001883 0.002487 -0.002761 11.82884 7.24695 3.71718 -0.003930 -0.000315 -0.000099 9.73566 8.38647 8.21715 0.010548 -0.008426 -0.013265 7.80273 10.58290 2.44730 -0.006217 0.003321 -0.000945 6.37077 12.47744 1.72815 -0.001670 0.005074 0.002137 7.84951 1.44041 5.00694 -0.003603 -0.016009 -0.016163 9.29349 12.93845 5.73002 -0.003823 0.012477 0.000771 4.00319 2.69358 3.03720 -0.001055 0.007896 0.001679 2.82770 3.43725 0.95926 0.007791 -0.002061 -0.002718 5.88216 1.53228 12.05056 -0.005257 -0.000535 -0.004366 7.07314 0.85989 0.62369 0.003964 0.003200 -0.000657 11.27521 6.59639 10.34174 0.019219 0.003729 0.015574 3.75720 2.86193 12.19800 -0.003578 -0.003007 0.001180 ----------------------------------------------------------------------------------- total drift: -0.040734 -0.018796 0.035926 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4140711931 eV energy without entropy= -1428.4626544705 energy(sigma->0) = -1428.43026562 d Force = 0.4722748E-03[ 0.367E-03, 0.578E-03] d Energy = 0.4790815E-03-0.681E-05 d Force = 0.3083218E+00[ 0.308E+00, 0.309E+00] d Ewald = 0.3083219E+00-0.931E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000479 1 .order -0.000472 -0.000578 -0.000367 (g-gl).g = 0.278E-02 g.g = 0.279E-02 gl.gl = 0.239E-02 g(Force) = 0.279E-02 g(Stress)= 0.000E+00 ortho = 0.375E-04 gamma = 1.16270 trial = 0.20364 opt step = 0.55680 (harmonic = 0.55680) maximal distance =0.00184476 next E = -1428.414382 (d E = -0.00079) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3816679E-04 (-0.2017520E-01) number of electron 692.0000027 magnetization augmentation part 29.5270756 magnetization free energy = -0.142841403769E+04 energy without entropy= -0.142846270228E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3646805E-03 (-0.4499457E-03) number of electron 692.0000027 magnetization augmentation part 29.5277599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9412 0.9412 free energy = -0.142841440237E+04 energy without entropy= -0.142846314185E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1492985E-04 (-0.1208475E-04) number of electron 692.0000027 magnetization augmentation part 29.5275849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4793 0.9962 1.9623 free energy = -0.142841438744E+04 energy without entropy= -0.142846314815E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 4) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3140231E-06 (-0.5447866E-05) number of electron 692.0000027 magnetization augmentation part 29.5275849 magnetization free energy = -0.142841438775E+04 energy without entropy= -0.142846321488E+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 -57.1036 2 -55.1895 3 -55.2096 4 -57.1258 5 -55.0492 6 -55.2552 7 -55.2694 8 -55.1547 9 -57.1884 10 -57.2137 11 -55.3028 12 -54.3860 13 -54.2701 14 -55.8175 15 -54.3197 16 -54.4391 17 -55.6297 18 -54.2135 19 -54.3083 20 -55.3493 21 -54.3674 22 -54.2049 23 -57.3772 24 -55.4877 25 -55.4831 26 -57.4193 27 -55.3891 28 -55.4948 29 -55.4582 30 -55.3069 31 -57.3538 32 -57.4034 33 -55.2696 34 -54.0755 35 -54.0309 36 -55.3866 37 -53.8314 38 -54.0968 39 -55.5326 40 -54.0995 41 -54.2680 42 -55.2169 43 -54.2302 44 -54.0887 45 -57.2673 46 -55.2922 47 -55.3723 48 -57.2606 49 -55.2386 50 -55.4451 51 -55.2128 52 -55.1603 53 -56.9010 54 -57.4507 55 -55.3305 56 -54.1647 57 -54.2528 58 -55.6570 59 -54.1365 60 -54.2314 61 -55.9411 62 -54.3437 63 -54.5211 64 -55.3622 65 -54.6314 66 -54.4744 67 -57.1772 68 -55.3475 69 -55.3514 70 -57.2410 71 -55.1927 72 -55.2945 73 -55.3359 74 -55.2693 75 -57.2774 76 -57.1325 77 -55.2601 78 -54.1252 79 -54.1787 80 -55.7046 81 -54.0912 82 -54.1408 83 -56.4053 84 -54.9726 85 -54.9727 86 -55.9891 87 -55.1419 88 -54.5793 89 -57.8270 90 -55.5565 91 -55.5613 92 -57.6722 93 -55.3679 94 -55.3942 95 -55.3772 96 -55.3606 97 -57.3054 98 -57.2482 99 -55.3984 100 -54.5008 101 -54.3889 102 -55.8175 103 -54.2708 104 -54.4750 105 -55.4178 106 -53.7439 107 -53.8104 108 -53.6133 109 -53.9426 110 -54.0083 111 -70.2286 112 -70.5648 113 -70.8669 114 -70.8262 115 -70.6492 116 -70.5254 117 -70.5566 118 -70.6542 119 -71.1410 120 -70.7625 121 -77.2230 122 -75.8005 123 -75.7716 124 -75.8954 125 -75.9545 126 -76.8186 127 -76.0538 128 -76.1481 129 -76.1045 130 -76.1093 131 -77.2650 132 -76.0488 133 -75.8995 134 -75.4859 135 -75.7103 136 -77.1629 137 -75.8081 138 -75.9805 139 -75.9679 140 -75.8441 141 -77.0927 142 -76.6561 143 -76.3992 144 -76.0239 145 -75.9445 146 -37.9202 147 -38.0737 148 -37.5790 149 -37.5931 150 -37.7122 151 -37.7229 152 -37.4494 153 -37.4659 154 -37.7105 155 -37.6099 156 -38.3690 157 -38.1736 158 -37.2429 159 -37.3712 160 -36.9115 161 -37.2409 162 -37.2968 163 -37.3817 164 -37.5389 165 -37.4007 166 -38.2470 167 -38.0765 168 -37.2090 169 -37.6793 170 -37.3706 171 -37.3935 172 -37.5829 173 -37.6848 174 -37.9962 175 -37.8319 176 -38.1362 177 -38.2246 178 -37.2301 179 -37.6370 180 -37.3305 181 -37.1576 182 -37.8245 183 -38.0661 184 -38.1479 185 -37.7062 186 -38.2885 187 -38.3237 188 -37.6672 189 -37.7042 190 -37.5578 191 -37.7742 192 -36.8424 193 -37.0027 194 -37.3028 195 -37.5432 196 -39.8066 197 -36.7758 E-fermi : -0.3438 XC(G=0): -7.3920 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9498 2.00000 2 -22.6695 2.00000 3 -22.6469 2.00000 4 -22.5952 2.00000 5 -22.5918 2.00000 6 -22.5398 2.00000 7 -22.5349 2.00000 8 -22.5029 2.00000 9 -22.4205 2.00000 10 -22.4034 2.00000 11 -22.3619 2.00000 12 -22.3554 2.00000 13 -22.3150 2.00000 14 -22.2496 2.00000 15 -22.1841 2.00000 16 -22.0624 2.00000 17 -22.0451 2.00000 18 -21.9378 2.00000 19 -21.8898 2.00000 20 -21.8507 2.00000 21 -21.8406 2.00000 22 -21.8163 2.00000 23 -21.7577 2.00000 24 -21.6995 2.00000 25 -21.4467 2.00000 26 -20.2459 2.00000 27 -19.9291 2.00000 28 -19.8598 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----------------------------------------------------------------------------------- total drift: -0.031793 -0.021676 0.023757 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4143877528 eV energy without entropy= -1428.4632148811 energy(sigma->0) = -1428.43066346 d Force = 0.2742750E-03[-0.872E-04, 0.636E-03] d Energy = 0.3165597E-03-0.423E-04 d Force = 0.5332881E+00[ 0.532E+00, 0.534E+00] d Ewald = 0.5332879E+00 0.237E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3404356E-03 (-0.8179556E-02) number of electron 692.0000028 magnetization augmentation part 29.5270666 magnetization free energy = -0.142841472787E+04 energy without entropy= -0.142846350634E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1437293E-03 (-0.1778014E-03) number of electron 692.0000028 magnetization augmentation part 29.5274218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9322 0.9322 free energy = -0.142841487160E+04 energy without entropy= -0.142846365450E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 3) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.6464543E-05 (-0.4444519E-05) number of electron 692.0000028 magnetization augmentation part 29.5274218 magnetization free energy = -0.142841486514E+04 energy without entropy= -0.142846364839E+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 -55.1897 3 -55.2097 4 -57.1263 5 -55.0489 6 -55.2557 7 -55.2700 8 -55.1550 9 -57.1891 10 -57.2141 11 -55.3030 12 -54.3857 13 -54.2696 14 -55.8170 15 -54.3200 16 -54.4385 17 -55.6294 18 -54.2131 19 -54.3082 20 -55.3489 21 -54.3662 22 -54.2044 23 -57.3775 24 -55.4882 25 -55.4834 26 -57.4192 27 -55.3887 28 -55.4949 29 -55.4581 30 -55.3067 31 -57.3544 32 -57.4042 33 -55.2698 34 -54.0749 35 -54.0308 36 -55.3874 37 -53.8315 38 -54.0972 39 -55.5334 40 -54.1001 41 -54.2683 42 -55.2170 43 -54.2297 44 -54.0883 45 -57.2677 46 -55.2925 47 -55.3727 48 -57.2608 49 -55.2387 50 -55.4454 51 -55.2130 52 -55.1601 53 -56.9015 54 -57.4511 55 -55.3310 56 -54.1647 57 -54.2529 58 -55.6574 59 -54.1367 60 -54.2313 61 -55.9414 62 -54.3438 63 -54.5209 64 -55.3622 65 -54.6312 66 -54.4742 67 -57.1770 68 -55.3476 69 -55.3515 70 -57.2409 71 -55.1921 72 -55.2948 73 -55.3364 74 -55.2694 75 -57.2782 76 -57.1318 77 -55.2597 78 -54.1246 79 -54.1781 80 -55.7040 81 -54.0906 82 -54.1410 83 -56.4064 84 -54.9733 85 -54.9727 86 -55.9894 87 -55.1426 88 -54.5794 89 -57.8270 90 -55.5563 91 -55.5611 92 -57.6727 93 -55.3677 94 -55.3941 95 -55.3774 96 -55.3599 97 -57.3054 98 -57.2481 99 -55.3980 100 -54.4997 101 -54.3883 102 -55.8173 103 -54.2702 104 -54.4751 105 -55.4178 106 -53.7443 107 -53.8106 108 -53.6133 109 -53.9425 110 -54.0077 111 -70.2305 112 -70.5662 113 -70.8661 114 -70.8265 115 -70.6489 116 -70.5258 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Kinetic 11612.68012 11712.32368 11666.75564 -18.46647 -80.48085 -74.69365 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.0045776 -11.2845073 -15.2481357 1.2951854 -1.0492356 4.7940047 in kB -11.2015743 -7.4335423 -10.0445380 0.8531888 -0.6911722 3.1579967 external PRESSURE = -9.5598849 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59639 5.95616 11.87117 -0.008322 0.005011 -0.001504 0.29477 6.65097 12.46693 -0.019572 -0.006888 -0.008633 0.38506 7.92462 11.88781 -0.015773 -0.003962 -0.008892 12.77570 8.04145 10.85674 0.008373 -0.002881 0.004363 1.30992 8.86616 12.32397 -0.011452 -0.015206 -0.008726 2.12192 8.44794 13.37052 0.011230 -0.000881 0.004643 2.04530 7.16451 0.45928 0.008976 0.000281 -0.000203 1.13505 6.21478 0.01451 -0.009497 -0.000141 -0.009630 2.89597 7.13044 1.67459 0.014493 0.011158 0.013497 3.01802 9.27495 0.74174 0.016393 -0.003282 0.013703 3.65851 9.01976 3.10820 0.000821 -0.003894 -0.007419 4.59363 10.04221 3.25213 -0.005311 -0.006382 0.002836 4.67902 10.75115 4.45095 -0.016430 -0.012144 0.015050 3.82273 10.41303 5.49708 -0.002501 -0.017366 -0.029507 2.89129 9.37676 5.36062 0.002271 -0.000815 -0.006608 2.80868 8.67980 4.17001 0.004374 0.004579 -0.005808 4.46559 12.20498 7.01642 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energy TOTEN = -1428.4148651391 eV energy without entropy= -1428.4636483853 energy(sigma->0) = -1428.43112622 d Force = 0.4561168E-03[ 0.368E-03, 0.544E-03] d Energy = 0.4773863E-03-0.213E-04 d Force = 0.1516685E+01[ 0.152E+01, 0.152E+01] d Ewald = 0.1516685E+01-0.131E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000477 1 .order -0.000456 -0.000544 -0.000368 (g-gl).g = 0.310E-02 g.g = 0.310E-02 gl.gl = 0.279E-02 g(Force) = 0.310E-02 g(Stress)= 0.000E+00 ortho =-0.247E-03 gamma = 1.10804 trial = 0.19225 opt step = 0.59386 (harmonic = 0.59386) maximal distance =0.00241023 next E = -1428.415228 (d E = -0.00084) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2680042E-03 (-0.3536607E-01) number of electron 692.0000029 magnetization augmentation part 29.5263241 magnetization free energy = -0.142841460360E+04 energy without entropy= -0.142846323388E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.5970329E-03 (-0.7465800E-03) number of electron 692.0000029 magnetization augmentation part 29.5270634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9526 0.9526 free energy = -0.142841520063E+04 energy without entropy= -0.142846379726E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.2780800E-04 (-0.1995945E-04) number of electron 692.0000029 magnetization augmentation part 29.5266379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4803 0.9826 1.9779 free energy = -0.142841517282E+04 energy without entropy= -0.142846374440E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2365152E-05 (-0.8724856E-05) number of electron 692.0000029 magnetization augmentation part 29.5266379 magnetization free energy = -0.142841517519E+04 energy without entropy= -0.142846366630E+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 -3824.15462 11.07060 -3001.52658 -195.45485 2251.88731 1113.30222 Hartree 5978.97549 9612.64439 6493.97429 -320.33569 1146.43490 202.72990 E(xc) -2773.21235 -2775.29922 -2772.87552 1.01072 5.78850 4.87475 Local -10792.34748-18356.57132-12188.38448 543.03952 -3326.65173 -1236.44609 n-local -1260.84306 -1259.56769 -1258.76391 -8.05187 -0.11275 -5.19311 augment 136.99395 139.24459 140.76053 -0.38704 2.28822 0.24617 Kinetic 11612.83601 11712.05956 11666.75978 -18.51661 -80.62767 -74.74410 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.9345279 -11.6015358 -15.2383525 1.3041828 -0.9932090 4.7697480 in kB -11.1554299 -7.6423813 -10.0380934 0.8591158 -0.6542653 3.1420179 external PRESSURE = -9.6119682 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.480E+02 -.145E+02 -.766E+02 0.515E+02 0.156E+02 0.788E+02 -.356E+01 -.113E+01 -.226E+01 -.166E-02 -.347E-02 0.138E-02 -.552E+02 0.692E+02 -.962E+02 0.557E+02 -.698E+02 0.968E+02 -.527E+00 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9.79074 3.36759 3.06317 -0.012859 0.005687 0.005240 8.84137 4.00819 2.25985 -0.002665 0.005545 -0.008789 7.77148 4.68475 2.85086 0.003187 -0.006865 -0.017058 7.64085 4.72369 4.23642 0.002536 0.011076 0.002151 8.58741 4.06952 5.03752 -0.006359 -0.000529 0.003054 9.65140 3.38967 4.45890 0.009553 -0.002723 0.006273 5.40515 5.34409 5.39893 0.010727 -0.002411 -0.012425 5.13192 6.48315 6.34785 -0.015392 -0.003828 0.011470 6.24185 7.33658 6.34227 -0.014717 -0.024365 -0.016391 7.18282 6.85099 5.31258 0.017628 0.001805 -0.011047 6.39143 8.41150 7.21414 -0.007137 0.011299 0.012381 5.32320 8.61454 8.07516 0.020230 -0.011877 -0.021636 4.16879 7.83042 8.03117 0.011806 0.004262 -0.000515 4.04024 6.73266 7.17920 0.003399 -0.025213 -0.024946 3.16855 8.44882 8.94299 -0.030226 -0.005351 0.012399 5.12550 9.70989 9.05245 0.004443 0.004351 0.014283 3.06296 10.73325 10.02070 -0.003940 0.012651 0.010142 1.70033 10.88558 9.74481 -0.015565 -0.018997 -0.007639 1.02918 12.05147 10.09940 0.014511 0.007742 0.005884 1.73284 13.12908 10.64353 -0.017605 -0.007482 -0.004115 3.06211 12.93709 11.03103 0.021559 -0.008443 0.002717 3.72046 11.74143 10.74654 -0.001303 -0.015775 -0.004227 1.49590 3.63380 10.05742 -0.008607 -0.013812 0.005691 0.09471 3.05928 10.21391 0.005503 0.010201 -0.014042 12.57036 3.57845 9.22522 -0.008145 0.001081 -0.001018 12.96946 4.28128 8.14089 0.004873 -0.006152 0.003339 0.90687 4.50900 7.86266 -0.015558 -0.002423 -0.018325 1.86305 4.16947 8.75649 0.006415 -0.000420 0.002635 11.07773 5.83197 7.92659 -0.000285 0.011679 0.002822 10.87314 6.95814 7.01290 -0.011800 -0.008643 0.021152 11.51840 6.67225 5.80137 0.014212 0.005727 -0.042313 12.30581 5.42876 5.98765 -0.008028 -0.001658 0.015826 11.39453 7.49661 4.68606 0.002016 -0.023986 0.020124 10.63513 8.64068 4.90192 0.017185 -0.020734 -0.014990 10.11263 8.97388 6.15301 -0.003887 -0.013644 0.043764 10.18969 8.14005 7.25534 0.006700 -0.009619 -0.020627 9.33287 10.21787 6.02757 0.007016 -0.002272 0.004661 10.10072 9.61919 3.92264 -0.005153 0.008557 -0.017371 8.61449 11.64125 4.14451 -0.017156 0.023457 -0.010452 7.82080 11.52498 3.00027 -0.008079 -0.005895 -0.012508 7.02529 12.59412 2.58990 0.002016 0.009831 0.009018 7.02825 0.37668 3.33834 -0.010876 0.007774 0.001825 7.86525 0.50562 4.45121 0.008277 -0.003817 0.004010 8.66055 12.85056 4.84897 0.008966 -0.009518 0.000753 5.58047 1.72636 1.94236 -0.004763 0.016710 -0.017853 4.39004 2.44980 2.04713 -0.007276 0.002851 0.005885 3.74786 2.85792 0.88197 -0.000628 0.002159 -0.025344 4.27462 2.53816 13.09764 0.001961 0.001963 -0.007806 5.46118 1.80977 13.01726 0.000107 -0.002643 0.005231 6.13450 1.41037 0.69970 -0.003337 -0.001755 0.014122 12.05897 6.84818 10.95369 0.002712 0.008254 0.003476 3.39985 8.44614 1.83240 0.000933 -0.001537 0.013310 6.18994 2.13720 8.83113 -0.006816 0.001403 -0.011319 8.39487 7.41169 12.37578 0.024452 0.010001 0.002203 13.39014 12.94995 4.39478 0.001693 0.001509 0.001802 12.28175 1.04604 10.90295 -0.007006 0.007630 -0.002904 6.71477 5.60036 4.88975 -0.012962 0.000543 0.012310 3.76939 9.61230 9.48704 -0.024197 0.009432 0.010984 12.04558 4.99647 7.33202 0.001447 0.012226 -0.013868 9.30865 10.52695 4.66544 -0.002777 0.016581 -0.015865 3.78355 11.03148 6.72001 0.001153 0.008525 0.002489 12.16572 4.83679 12.11998 0.000821 -0.001526 0.004161 12.53605 8.94631 10.06988 -0.009581 -0.007585 -0.004342 3.09277 6.19934 2.44089 -0.001651 0.007088 -0.005820 3.32728 10.44765 0.60530 -0.004306 -0.000487 -0.011271 12.26160 11.42643 12.63633 0.006904 0.000423 -0.008904 7.75813 1.02486 10.18065 0.003611 0.018636 0.020016 4.80042 3.81418 7.97783 0.010486 -0.007476 0.000957 9.75811 5.70956 13.28102 -0.000465 0.021585 0.012414 6.48834 8.39712 11.40706 -0.026456 0.007411 -0.010300 10.93857 2.75506 2.61601 0.011037 -0.003919 -0.009939 11.94556 11.22219 5.04583 -0.012527 -0.013860 0.000928 1.50953 1.26965 4.58084 -0.001502 -0.007071 0.006612 10.34353 13.25209 10.30071 -0.018553 -0.000043 0.014922 2.26009 3.70743 11.02617 0.007341 0.006853 0.002856 1.22996 1.01097 10.84881 0.003328 0.012491 -0.003513 4.70717 4.39423 5.11004 0.000155 0.016693 0.008913 8.17906 7.41020 4.87491 0.000672 -0.001055 -0.004728 2.02955 8.04614 9.15108 -0.002192 0.009163 0.014056 5.93520 10.55240 9.39355 0.002370 -0.015509 -0.013637 6.19926 1.44655 3.14594 0.011060 -0.012412 0.009793 10.52574 5.62703 9.00633 -0.007112 -0.000284 0.002084 13.06109 4.86793 5.21316 -0.009285 0.006199 -0.010722 8.77482 10.83661 6.93074 0.001480 -0.008533 0.014059 10.24252 9.63714 2.71473 -0.000208 0.002985 0.005988 1.35340 9.87266 11.91795 -0.001623 0.017069 -0.010777 1.03670 5.22958 0.46899 0.001377 -0.017044 0.014597 5.22999 10.31229 2.41333 0.014880 0.006427 -0.017234 5.38825 11.56974 4.55040 -0.008742 -0.013163 -0.004196 2.21348 9.16053 6.18658 -0.010775 -0.008671 -0.003203 2.06691 7.89142 4.05041 -0.012553 -0.009101 -0.004560 6.49318 11.49574 6.69432 -0.000580 0.003906 0.005521 7.51926 0.08518 7.70776 0.006887 -0.013488 -0.008684 3.61443 1.72439 8.50321 -0.007523 -0.003107 -0.002255 2.58023 13.08128 7.49496 -0.010812 0.001283 0.007855 5.37222 6.17513 9.69293 -0.012372 0.007066 -0.013525 8.93621 3.27344 11.85706 0.011492 0.003479 0.017982 10.28333 7.65575 0.78154 0.003949 0.012801 0.006192 12.03666 9.38623 0.84560 0.004591 -0.000991 0.002077 10.15586 11.43625 11.03425 0.004534 -0.004138 -0.007536 8.40913 9.69607 10.93581 -0.000484 0.010948 -0.010581 1.25083 11.78912 0.10274 0.000244 0.004493 0.001828 1.81255 12.47239 2.42579 0.009431 -0.002040 -0.002530 11.07809 13.00228 3.24996 0.007422 0.000323 -0.001870 10.51885 12.21795 0.97547 0.009141 0.006204 0.001098 1.48197 1.82618 7.61179 0.013173 0.004565 0.001836 10.92124 12.15901 7.70291 -0.004962 0.001188 0.003972 9.80839 1.10580 11.93854 0.000013 -0.006156 -0.000062 9.16355 1.88034 0.71180 0.005963 -0.003435 -0.002764 13.28737 2.66827 1.64518 -0.001357 -0.003973 -0.005313 0.48733 1.84530 12.88564 0.002516 -0.003489 0.001207 8.97386 4.04729 1.18200 -0.001063 -0.001449 0.005443 7.05265 5.21912 2.22795 0.000023 -0.004322 -0.006734 8.49532 4.11855 6.12502 0.001373 -0.001950 -0.001220 10.40306 2.88770 5.07045 -0.005720 0.006678 -0.001955 7.26470 9.06296 7.22550 0.008615 -0.000191 -0.004759 3.14536 6.11522 7.15870 -0.011297 0.001670 0.001282 1.12802 10.08468 9.28404 0.000175 0.000682 0.001209 13.43102 12.07620 9.93922 -0.009657 -0.010149 -0.003812 3.58849 0.33872 11.54494 -0.001950 -0.011368 0.001389 4.76019 11.62027 11.03596 0.012129 0.007718 0.015809 13.23435 3.35847 11.22351 0.007147 -0.006085 0.004877 11.51326 3.40910 9.42584 0.010447 -0.001716 0.007695 1.17826 4.98338 6.91908 0.000498 -0.007092 0.002474 2.91547 4.38327 8.57683 0.009300 0.004860 -0.005350 11.82811 7.24577 3.71781 -0.000474 0.001582 -0.011505 9.73678 8.38566 8.21578 -0.000779 -0.002891 0.013695 7.80173 10.58524 2.44884 -0.007036 0.004067 -0.001186 6.36978 12.47964 1.72843 -0.005504 -0.002764 -0.006605 7.84776 1.44151 5.00493 -0.000398 0.008956 0.002730 9.29250 12.94051 5.72943 0.004607 0.021693 0.019094 4.00238 2.69554 3.03658 -0.003378 0.010892 0.004635 2.82774 3.43824 0.95807 -0.015538 0.011874 0.001921 5.88120 1.53201 12.05068 -0.006094 -0.000090 -0.013033 7.07228 0.86146 0.62421 -0.002836 0.008092 -0.004269 11.27618 6.59592 10.34281 -0.017558 -0.005723 -0.011639 3.75611 2.86136 12.19738 -0.011138 0.000952 -0.002344 ----------------------------------------------------------------------------------- total drift: -0.027482 -0.018277 0.024005 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4151751894 eV energy without entropy= -1428.4636663040 energy(sigma->0) = -1428.43133889 d Force = 0.2347053E-03[-0.299E-03, 0.769E-03] d Energy = 0.3100503E-03-0.753E-04 d Force = 0.3166585E+01[ 0.317E+01, 0.317E+01] d Ewald = 0.3166584E+01 0.964E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3393303E-04 (-0.2762656E-02) number of electron 692.0000029 magnetization augmentation part 29.5266289 magnetization free energy = -0.142841513889E+04 energy without entropy= -0.142846368155E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.4779494E-04 (-0.5942023E-04) number of electron 692.0000029 magnetization augmentation part 29.5265826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8900 0.8900 free energy = -0.142841518669E+04 energy without entropy= -0.142846371726E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 3) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.3425419E-05 (-0.1348694E-05) number of electron 692.0000029 magnetization augmentation part 29.5265826 magnetization free energy = -0.142841518326E+04 energy without entropy= -0.142846371529E+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 -57.1056 2 -55.1904 3 -55.2104 4 -57.1280 5 -55.0497 6 -55.2564 7 -55.2704 8 -55.1554 9 -57.1897 10 -57.2155 11 -55.3049 12 -54.3873 13 -54.2716 14 -55.8184 15 -54.3216 16 -54.4393 17 -55.6302 18 -54.2138 19 -54.3090 20 -55.3499 21 -54.3667 22 -54.2049 23 -57.3791 24 -55.4900 25 -55.4850 26 -57.4206 27 -55.3899 28 -55.4967 29 -55.4597 30 -55.3080 31 -57.3549 32 -57.4049 33 -55.2693 34 -54.0744 35 -54.0299 36 -55.3869 37 -53.8311 38 -54.0975 39 -55.5330 40 -54.0990 41 -54.2673 42 -55.2161 43 -54.2293 44 -54.0880 45 -57.2682 46 -55.2925 47 -55.3726 48 -57.2600 49 -55.2386 50 -55.4459 51 -55.2128 52 -55.1598 53 -56.9018 54 -57.4512 55 -55.3298 56 -54.1636 57 -54.2521 58 -55.6565 59 -54.1356 60 -54.2301 61 -55.9404 62 -54.3427 63 -54.5198 64 -55.3611 65 -54.6303 66 -54.4734 67 -57.1767 68 -55.3484 69 -55.3524 70 -57.2415 71 -55.1931 72 -55.2959 73 -55.3369 74 -55.2695 75 -57.2790 76 -57.1326 77 -55.2604 78 -54.1250 79 -54.1777 80 -55.7034 81 -54.0901 82 -54.1414 83 -56.4069 84 -54.9740 85 -54.9730 86 -55.9896 87 -55.1426 88 -54.5792 89 -57.8276 90 -55.5577 91 -55.5626 92 -57.6731 93 -55.3687 94 -55.3954 95 -55.3788 96 -55.3610 97 -57.3067 98 -57.2490 99 -55.3977 100 -54.4995 101 -54.3874 102 -55.8164 103 -54.2685 104 -54.4743 105 -55.4162 106 -53.7424 107 -53.8084 108 -53.6112 109 -53.9410 110 -54.0065 111 -70.2333 112 -70.5689 113 -70.8673 114 -70.8260 115 -70.6484 116 -70.5257 117 -70.5544 118 -70.6548 119 -71.1407 120 -70.7618 121 -77.2260 122 -75.8022 123 -75.7718 124 -75.8924 125 -75.9538 126 -76.8233 127 -76.0550 128 -76.1457 129 -76.1032 130 -76.1135 131 -77.2663 132 -76.0515 133 -75.8956 134 -75.4878 135 -75.7128 136 -77.1576 137 -75.8091 138 -75.9798 139 -75.9689 140 -75.8418 141 -77.0929 142 -76.6562 143 -76.4011 144 -76.0258 145 -75.9432 146 -37.9190 147 -38.0698 148 -37.5815 149 -37.5876 150 -37.7107 151 -37.7227 152 -37.4475 153 -37.4644 154 -37.7109 155 -37.6151 156 -38.3753 157 -38.1780 158 -37.2389 159 -37.3725 160 -36.9120 161 -37.2409 162 -37.2936 163 -37.3810 164 -37.5381 165 -37.3996 166 -38.2461 167 -38.0784 168 -37.2104 169 -37.6777 170 -37.3685 171 -37.3938 172 -37.5792 173 -37.6848 174 -37.9977 175 -37.8291 176 -38.1392 177 -38.2250 178 -37.2276 179 -37.6404 180 -37.3295 181 -37.1588 182 -37.8283 183 -38.0654 184 -38.1456 185 -37.7070 186 -38.2926 187 -38.3317 188 -37.6637 189 -37.7069 190 -37.5607 191 -37.7772 192 -36.8399 193 -37.0047 194 -37.3027 195 -37.5396 196 -39.8177 197 -36.7766 E-fermi : -0.3430 XC(G=0): -7.3921 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9506 2.00000 2 -22.6619 2.00000 3 -22.6463 2.00000 4 -22.5937 2.00000 5 -22.5907 2.00000 6 -22.5396 2.00000 7 -22.5361 2.00000 8 -22.5021 2.00000 9 -22.4212 2.00000 10 -22.4033 2.00000 11 -22.3597 2.00000 12 -22.3526 2.00000 13 -22.3119 2.00000 14 -22.2573 2.00000 15 -22.1856 2.00000 16 -22.0588 2.00000 17 -22.0464 2.00000 18 -21.9365 2.00000 19 -21.8862 2.00000 20 -21.8444 2.00000 21 -21.8370 2.00000 22 -21.8156 2.00000 23 -21.7596 2.00000 24 -21.6991 2.00000 25 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-0.006332 -0.004142 -0.006346 3.09297 6.19959 2.44087 -0.002806 -0.005053 0.000901 3.32725 10.44775 0.60535 -0.003682 0.002131 -0.012626 12.26143 11.42631 12.63633 0.006473 0.000710 -0.005240 7.75850 1.02506 10.18057 -0.000278 0.015001 0.019772 4.80037 3.81394 7.97798 0.004251 -0.002008 -0.006462 9.75807 5.70951 13.28072 0.006457 0.018966 0.019621 6.48815 8.39682 11.40682 -0.019280 0.004970 -0.006316 10.93852 2.75502 2.61603 0.010824 -0.002880 -0.009882 11.94546 11.22214 5.04591 -0.008695 -0.008654 0.001172 1.50932 1.26961 4.58075 0.006283 -0.001100 0.003230 10.34371 13.25177 10.30109 -0.017285 0.004253 0.008593 2.25983 3.70711 11.02623 0.008846 0.009303 0.000937 1.23004 1.01110 10.84856 0.003357 0.008633 0.000791 4.70716 4.39440 5.11024 0.001267 0.014589 0.006256 8.17913 7.41019 4.87507 0.001732 -0.000501 -0.007572 2.02961 8.04656 9.15101 -0.008205 0.001684 0.014909 5.93537 10.55238 9.39352 0.002037 -0.012093 -0.011702 6.19931 1.44628 3.14605 0.010786 -0.009670 0.007572 10.52568 5.62745 9.00642 -0.005159 -0.005377 -0.000157 13.06109 4.86833 5.21322 -0.008573 0.001357 -0.011028 8.77485 10.83650 6.93084 0.002669 -0.008521 0.008770 10.24253 9.63714 2.71486 -0.000055 0.003294 -0.001186 1.35339 9.87285 11.91784 -0.001487 0.017089 -0.010427 1.03680 5.22955 0.46901 0.000938 -0.018157 0.014737 5.23001 10.31227 2.41323 0.013824 0.006111 -0.015886 5.38834 11.56988 4.55021 -0.005645 -0.009509 -0.003224 2.21366 9.16070 6.18670 -0.011734 -0.008537 -0.001209 2.06688 7.89129 4.05071 -0.011621 -0.007896 -0.004632 6.49347 11.49594 6.69443 -0.000557 0.002480 0.004477 7.51924 0.08541 7.70779 0.007742 -0.013048 -0.008152 3.61410 1.72453 8.50318 -0.005796 -0.004686 -0.002855 2.58020 13.08139 7.49494 -0.006761 0.000931 0.007118 5.37191 6.17502 9.69278 -0.008422 0.004904 -0.010930 8.93646 3.27337 11.85702 0.008313 0.005037 0.015783 10.28344 7.65538 0.78144 0.003447 0.011638 0.007350 12.03643 9.38607 0.84577 0.004261 -0.000430 0.000524 10.15540 11.43632 11.03437 0.005299 -0.004551 -0.007275 8.40895 9.69583 10.93590 -0.000697 0.010745 -0.010444 1.25062 11.78901 0.10273 0.001652 0.004261 0.000551 1.81247 12.47247 2.42566 0.009000 -0.002129 -0.001975 11.07798 13.00231 3.24999 0.007196 0.000272 -0.001663 10.51871 12.21784 0.97559 0.008189 0.006284 0.000579 1.48184 1.82639 7.61170 0.013250 0.004215 0.002158 10.92117 12.15889 7.70306 -0.003607 0.002096 0.003217 9.80833 1.10595 11.93848 0.001053 -0.005747 0.000783 9.16351 1.88040 0.71176 0.005393 -0.003186 -0.002296 13.28736 2.66833 1.64522 -0.000818 -0.003595 -0.004679 0.48736 1.84543 12.88565 0.001877 -0.003488 0.001233 8.97371 4.04731 1.18212 -0.000215 -0.001350 0.003169 7.05267 5.21929 2.22803 0.000449 -0.004860 -0.006498 8.49544 4.11860 6.12511 0.001109 -0.002082 -0.002645 10.40299 2.88757 5.07055 -0.004531 0.006232 -0.001857 7.26494 9.06310 7.22551 0.006668 -0.001111 -0.004616 3.14534 6.11526 7.15896 -0.009790 0.001984 0.000527 1.12784 10.08466 9.28407 -0.000453 -0.000076 0.000407 13.43096 12.07614 9.93911 -0.006488 -0.009186 -0.002912 3.58871 0.33866 11.54489 -0.002362 -0.011293 0.001143 4.76021 11.62028 11.03574 0.010569 0.007273 0.015083 13.23403 3.35829 11.22341 0.008248 -0.005886 0.002791 11.51309 3.40908 9.42563 0.010334 -0.001466 0.007742 1.17829 4.98356 6.91919 0.000630 -0.006428 0.000631 2.91548 4.38323 8.57690 0.008301 0.004776 -0.005125 11.82822 7.24591 3.71772 -0.001720 0.001871 -0.008314 9.73662 8.38577 8.21598 0.001611 -0.003853 0.008126 7.80187 10.58496 2.44866 -0.007023 0.003158 -0.001755 6.36990 12.47937 1.72839 -0.004220 -0.001584 -0.004507 7.84798 1.44140 5.00520 -0.000876 0.004974 -0.000352 9.29263 12.94022 5.72949 0.003086 0.020723 0.016220 4.00248 2.69528 3.03664 -0.003268 0.010859 0.005399 2.82773 3.43812 0.95822 -0.012315 0.010023 0.001403 5.88133 1.53205 12.05068 -0.006030 -0.000114 -0.012407 7.07237 0.86126 0.62415 -0.001013 0.007050 -0.004044 11.27604 6.59597 10.34266 -0.011854 -0.004237 -0.007282 3.75625 2.86144 12.19745 -0.009768 0.000185 -0.000944 ----------------------------------------------------------------------------------- total drift: -0.033646 -0.030634 0.029354 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4151832608 eV energy without entropy= -1428.4637152923 energy(sigma->0) = -1428.43136060 d Force = 0.2720880E-04[-0.295E-04, 0.839E-04] d Energy = 0.8071336E-05 0.191E-04 d Force =-0.8872793E+00[-0.887E+00,-0.887E+00] d Ewald =-0.8872795E+00 0.232E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3943439E-03 (-0.9055068E-02) number of electron 692.0000029 magnetization augmentation part 29.5262755 magnetization free energy = -0.142841558103E+04 energy without entropy= -0.142846408333E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1606274E-03 (-0.2041971E-03) number of electron 692.0000029 magnetization augmentation part 29.5264721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9060 0.9060 free energy = -0.142841574166E+04 energy without entropy= -0.142846419212E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 3) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1084698E-04 (-0.5717404E-05) number of electron 692.0000029 magnetization augmentation part 29.5261193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4035 0.9805 1.8265 free energy = -0.142841573081E+04 energy without entropy= -0.142846418197E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 4) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.9858923E-06 (-0.2172728E-05) number of electron 692.0000029 magnetization augmentation part 29.5261193 magnetization free energy = -0.142841572982E+04 energy without entropy= -0.142846413050E+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 -55.1900 3 -55.2101 4 -57.1283 5 -55.0501 6 -55.2561 7 -55.2702 8 -55.1555 9 -57.1913 10 -57.2172 11 -55.3063 12 -54.3886 13 -54.2729 14 -55.8187 15 -54.3233 16 -54.4402 17 -55.6299 18 -54.2136 19 -54.3090 20 -55.3498 21 -54.3664 22 -54.2045 23 -57.3791 24 -55.4892 25 -55.4846 26 -57.4210 27 -55.3890 28 -55.4962 29 -55.4597 30 -55.3073 31 -57.3552 32 -57.4048 33 -55.2693 34 -54.0741 35 -54.0295 36 -55.3869 37 -53.8312 38 -54.0978 39 -55.5331 40 -54.0992 41 -54.2673 42 -55.2162 43 -54.2292 44 -54.0879 45 -57.2682 46 -55.2928 47 -55.3729 48 -57.2601 49 -55.2389 50 -55.4460 51 -55.2132 52 -55.1602 53 -56.9028 54 -57.4519 55 -55.3300 56 -54.1635 57 -54.2519 58 -55.6563 59 -54.1353 60 -54.2300 61 -55.9404 62 -54.3430 63 -54.5199 64 -55.3614 65 -54.6304 66 -54.4735 67 -57.1762 68 -55.3476 69 -55.3520 70 -57.2424 71 -55.1925 72 -55.2953 73 -55.3368 74 -55.2688 75 -57.2795 76 -57.1325 77 -55.2606 78 -54.1252 79 -54.1780 80 -55.7033 81 -54.0903 82 -54.1419 83 -56.4074 84 -54.9751 85 -54.9737 86 -55.9903 87 -55.1429 88 -54.5796 89 -57.8280 90 -55.5574 91 -55.5623 92 -57.6724 93 -55.3678 94 -55.3957 95 -55.3786 96 -55.3604 97 -57.3069 98 -57.2482 99 -55.3963 100 -54.4983 101 -54.3859 102 -55.8151 103 -54.2666 104 -54.4734 105 -55.4157 106 -53.7429 107 -53.8085 108 -53.6108 109 -53.9412 110 -54.0065 111 -70.2336 112 -70.5709 113 -70.8669 114 -70.8259 115 -70.6491 116 -70.5270 117 -70.5539 118 -70.6537 119 -71.1408 120 -70.7599 121 -77.2245 122 -75.8017 123 -75.7721 124 -75.8945 125 -75.9560 126 -76.8226 127 -76.0554 128 -76.1463 129 -76.1024 130 -76.1121 131 -77.2654 132 -76.0502 133 -75.8950 134 -75.4880 135 -75.7127 136 -77.1571 137 -75.8090 138 -75.9818 139 -75.9695 140 -75.8430 141 -77.0911 142 -76.6566 143 -76.3987 144 -76.0269 145 -75.9426 146 -37.9164 147 -38.0679 148 -37.5795 149 -37.5878 150 -37.7104 151 -37.7232 152 -37.4483 153 -37.4654 154 -37.7135 155 -37.6146 156 -38.3739 157 -38.1770 158 -37.2383 159 -37.3734 160 -36.9139 161 -37.2402 162 -37.2948 163 -37.3812 164 -37.5378 165 -37.3986 166 -38.2459 167 -38.0785 168 -37.2115 169 -37.6786 170 -37.3693 171 -37.3946 172 -37.5800 173 -37.6855 174 -37.9991 175 -37.8297 176 -38.1386 177 -38.2260 178 -37.2292 179 -37.6402 180 -37.3306 181 -37.1594 182 -37.8295 183 -38.0668 184 -38.1458 185 -37.7073 186 -38.2922 187 -38.3309 188 -37.6621 189 -37.7063 190 -37.5611 191 -37.7776 192 -36.8399 193 -37.0054 194 -37.3016 195 -37.5378 196 -39.8184 197 -36.7783 E-fermi : -0.3427 XC(G=0): -7.3921 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9502 2.00000 2 -22.6606 2.00000 3 -22.6431 2.00000 4 -22.5921 2.00000 5 -22.5903 2.00000 6 -22.5369 2.00000 7 -22.5351 2.00000 8 -22.5006 2.00000 9 -22.4189 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 -3824.85338 10.14272 -3001.36254 -195.03327 2250.92002 1112.78348 Hartree 5978.21165 9611.91101 6494.14031 -320.29540 1146.23752 202.49546 E(xc) -2773.19762 -2775.28554 -2772.86101 1.01227 5.78562 4.87370 Local -10790.85639-18354.91333-12188.73455 542.64490 -3325.64664 -1235.73921 n-local -1260.82447 -1259.54988 -1258.74135 -8.05763 -0.11205 -5.18872 augment 136.99709 139.25027 140.76566 -0.38834 2.29047 0.24560 Kinetic 11612.71858 11712.03910 11666.68034 -18.56635 -80.50764 -74.74781 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.9869945 -11.5880903 -15.2956024 1.3161886 -1.0327111 4.7225115 in kB -11.1899917 -7.6335242 -10.0758061 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0.016667 4.00228 2.69583 3.03661 -0.003290 0.010747 0.002606 2.82759 3.43843 0.95800 -0.013090 0.010314 -0.000007 5.88106 1.53199 12.05052 -0.007009 0.000477 -0.008755 7.07221 0.86166 0.62420 -0.004650 0.008874 -0.002674 11.27612 6.59584 10.34281 -0.014015 -0.003839 -0.008883 3.75591 2.86132 12.19733 -0.011396 0.001333 -0.004741 ----------------------------------------------------------------------------------- total drift: -0.031935 -0.024608 0.029020 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4157298246 eV energy without entropy= -1428.4641305017 energy(sigma->0) = -1428.43186338 d Force = 0.5410395E-03[ 0.380E-03, 0.702E-03] d Energy = 0.5465638E-03-0.552E-05 d Force = 0.2349883E+01[ 0.235E+01, 0.235E+01] d Ewald = 0.2349883E+01 0.766E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000547 1 .order -0.000541 -0.000702 -0.000380 (g-gl).g = 0.221E-02 g.g = 0.262E-02 gl.gl = 0.310E-02 g(Force) = 0.262E-02 g(Stress)= 0.000E+00 ortho = 0.262E-03 gamma = 0.71238 trial = 0.25006 opt step = 0.54473 (harmonic = 0.54473) maximal distance =0.00171420 next E = -1428.415948 (d E = -0.00076) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5690866E-04 (-0.1249931E-01) number of electron 692.0000030 magnetization augmentation part 29.5255179 magnetization free energy = -0.142841578772E+04 energy without entropy= -0.142846416517E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2146157E-03 (-0.2753053E-03) number of electron 692.0000030 magnetization augmentation part 29.5258820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9397 0.9397 free energy = -0.142841600233E+04 energy without entropy= -0.142846430650E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1360066E-04 (-0.7904273E-05) number of electron 692.0000030 magnetization augmentation part 29.5254377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 0.9655 1.8754 free energy = -0.142841598873E+04 energy without entropy= -0.142846429700E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 4) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.8252391E-07 (-0.3224541E-05) number of electron 692.0000030 magnetization augmentation part 29.5254377 magnetization free energy = -0.142841598882E+04 energy without entropy= -0.142846422743E+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 -55.1895 3 -55.2097 4 -57.1286 5 -55.0505 6 -55.2556 7 -55.2700 8 -55.1556 9 -57.1935 10 -57.2192 11 -55.3082 12 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202.11248 E(xc) -2773.18184 -2775.27063 -2772.84308 1.01505 5.78310 4.87213 Local -10787.36672-18351.18634-12190.56509 541.96846 -3324.97030 -1234.63627 n-local -1260.79442 -1259.52622 -1258.72258 -8.06382 -0.10929 -5.17842 augment 136.99571 139.24833 140.76715 -0.38995 2.29238 0.24463 Kinetic 11612.61955 11711.91997 11666.57851 -18.64362 -80.41692 -74.76714 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.0402561 -11.6915144 -15.3867018 1.3330897 -1.0629532 4.6607172 in kB -11.2250772 -7.7016537 -10.1358168 0.8781579 -0.7002085 3.0701950 external PRESSURE = -9.6875159 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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-0.005231 -0.013695 13.31897 0.96121 8.79131 0.008931 0.011173 0.001131 12.15315 0.20103 8.76347 -0.006221 -0.000300 0.002597 11.78544 12.82517 7.67329 0.001977 0.005001 -0.002718 11.45588 0.30763 10.05585 -0.011977 0.003157 0.000035 0.04692 1.48789 10.20687 0.014284 -0.031386 0.001458 11.92439 1.46412 12.21795 -0.006849 0.005004 0.010096 10.57503 1.47651 12.61606 0.004402 0.004449 0.009051 10.21134 1.91965 0.41548 -0.000402 -0.003179 -0.001168 11.18436 2.38304 1.30220 0.003604 -0.005635 -0.000384 12.52899 2.35089 0.92750 0.000475 -0.002514 -0.004533 12.90060 1.88247 13.14165 -0.007217 0.000439 -0.000672 9.79063 3.36763 3.06322 -0.001163 0.001542 -0.005474 8.84137 4.00812 2.25946 0.002580 0.000180 0.000151 7.77148 4.68441 2.85035 0.000384 -0.004577 -0.000761 7.64081 4.72371 4.23622 -0.001573 0.006599 -0.004601 8.58716 4.06953 5.03755 -0.000974 -0.001550 -0.012773 9.65146 3.38983 4.45888 0.000044 0.002334 0.000794 5.40509 5.34383 5.39813 0.012003 0.021548 0.005067 5.13133 6.48291 6.34749 0.004530 -0.012125 -0.009785 6.24119 7.33613 6.34180 0.004037 -0.000940 -0.008336 7.18303 6.85119 5.31209 -0.020865 -0.014991 0.001628 6.39099 8.41116 7.21417 0.005868 -0.004448 -0.011986 5.32324 8.61389 8.07497 -0.004900 0.003263 0.008093 4.16883 7.82986 8.03122 -0.002519 -0.005375 -0.003568 4.04008 6.73217 7.17853 -0.007913 -0.005911 -0.001912 3.16788 8.44787 8.94344 0.000999 0.008283 0.007802 5.12533 9.70958 9.05294 -0.013118 -0.020578 -0.003035 3.06284 10.73336 10.02147 -0.002982 -0.014907 -0.003229 1.70037 10.88527 9.74509 -0.010245 0.000246 0.002713 1.02933 12.05140 10.09973 -0.005533 -0.007223 -0.003057 1.73254 13.12865 10.64381 0.004023 0.008601 0.007378 3.06220 12.93675 11.03135 0.001703 -0.008362 -0.002846 3.72059 11.74116 10.74711 0.005389 -0.006219 0.002835 1.49620 3.63394 10.05762 0.006662 -0.007428 0.000163 0.09531 3.05940 10.21414 -0.001842 0.010034 -0.007576 12.57062 3.57850 9.22556 0.004755 0.000305 -0.000094 12.96963 4.28078 8.14091 -0.009547 0.002512 -0.008096 0.90660 4.50872 7.86239 0.009371 -0.009881 -0.001598 1.86329 4.16945 8.75645 -0.009902 0.002898 -0.008556 11.07765 5.83144 7.92649 -0.000307 0.008319 -0.000247 10.87316 6.95767 7.01319 0.011710 -0.021003 -0.017568 11.51876 6.67186 5.80071 -0.001058 -0.015015 0.025536 12.30560 5.42785 5.98778 0.006512 -0.001716 -0.017966 11.39457 7.49590 4.68634 0.003948 -0.005637 -0.015836 10.63551 8.64018 4.90178 -0.011477 0.008153 0.010601 10.11265 8.97345 6.15372 0.008324 0.003720 -0.027975 10.19016 8.13946 7.25501 -0.008792 -0.006437 0.017921 9.33306 10.21794 6.02791 0.010599 -0.005626 -0.021703 10.10075 9.61950 3.92221 -0.003723 0.003308 0.003034 8.61408 11.64240 4.14453 -0.002261 -0.007100 -0.007621 7.82027 11.52580 3.00046 -0.009174 0.000147 -0.011724 7.02491 12.59498 2.58992 -0.000764 0.006967 0.006700 7.02784 0.37764 3.33830 0.002910 -0.015434 -0.001057 7.86517 0.50601 4.45099 0.003596 0.001910 0.003453 8.66052 12.85113 4.84913 0.003300 0.006049 0.001157 5.57999 1.72744 1.94192 0.002385 0.006317 0.016644 4.38951 2.45054 2.04696 -0.008021 0.007926 -0.002944 3.74755 2.85841 0.88117 -0.004844 0.003706 0.003016 4.27414 2.53829 13.09722 0.007854 -0.001392 -0.008686 5.46071 1.80994 13.01714 0.005445 -0.006413 0.001095 6.13394 1.41090 0.70002 0.007004 -0.003760 -0.016466 12.05884 6.84818 10.95403 -0.010613 0.004266 -0.006925 3.40004 8.44559 1.83234 0.014297 0.006311 0.017481 6.19007 2.13758 8.83048 -0.004365 -0.007170 -0.010399 8.39503 7.41220 12.37689 0.008328 0.001446 -0.006589 13.39051 12.95012 4.39486 0.002846 0.001124 0.002071 12.28158 1.04647 10.90292 -0.013877 0.001523 -0.004951 6.71424 5.60017 4.88957 0.015632 0.005316 -0.002436 3.76883 9.61175 9.48763 -0.012239 0.008972 0.008992 12.04530 4.99575 7.33132 0.007704 -0.000187 0.009312 9.30887 10.52770 4.66500 0.002445 0.000363 0.008430 3.78318 11.03132 6.72048 -0.010786 -0.018190 -0.023795 12.16506 4.83673 12.12086 -0.001179 0.001688 0.002016 12.53631 8.94615 10.06957 -0.005207 -0.010422 -0.000274 3.09219 6.19860 2.44096 0.007166 -0.012859 0.018256 3.32724 10.44748 0.60484 0.004282 0.008253 -0.004656 12.26218 11.42675 12.63618 0.012089 0.004345 -0.009058 7.75722 1.02475 10.18137 -0.000982 0.012172 0.015458 4.80065 3.81470 7.97727 -0.002019 -0.000224 -0.011465 9.75840 5.71017 13.28226 -0.017667 0.020666 -0.000849 6.48829 8.39798 11.40748 -0.000375 -0.024455 0.001042 10.93898 2.75509 2.61570 -0.003938 0.004470 0.001437 11.94558 11.22208 5.04567 0.011574 0.022426 0.008445 1.51022 1.26973 4.58113 -0.006348 -0.012538 0.010637 10.34264 13.25298 10.30001 0.006577 0.012493 0.007245 2.26096 3.70845 11.02602 -0.001125 0.004255 -0.000592 1.22983 1.01088 10.84945 0.003544 0.002841 -0.003400 4.70722 4.39419 5.10971 -0.015297 -0.008855 -0.002373 8.17895 7.41022 4.87434 0.011182 0.004349 -0.010031 2.02918 8.04515 9.15164 -0.014832 0.000891 0.014461 5.93484 10.55212 9.39332 0.010870 -0.001976 -0.004787 6.19944 1.44697 3.14586 -0.012853 0.017118 -0.004379 10.52573 5.62585 9.00610 -0.005806 -0.000589 0.002120 13.06088 4.86698 5.21271 -0.021644 0.012104 0.006494 8.77484 10.83664 6.93072 -0.001411 -0.003673 0.019578 10.24250 9.63724 2.71438 0.000745 0.002393 -0.000605 1.35338 9.87265 11.91793 -0.003506 0.002159 -0.006848 1.03649 5.22917 0.46933 0.000010 -0.006286 0.007172 5.23031 10.31252 2.41317 0.002864 0.001209 -0.000498 5.38788 11.56914 4.55075 -0.005685 -0.008524 -0.002244 2.21274 9.15991 6.18626 -0.002863 -0.005157 -0.011801 2.06668 7.89153 4.04956 -0.012069 -0.008121 -0.003148 6.49246 11.49533 6.69416 0.007584 -0.003839 0.002352 7.51951 0.08428 7.70746 0.013135 -0.009679 -0.006972 3.61509 1.72390 8.50320 -0.018833 0.012185 0.005428 2.58013 13.08104 7.49521 -0.004076 0.003368 0.008929 5.37277 6.17553 9.69302 -0.006841 0.004119 -0.009022 8.93583 3.27375 11.85756 0.008290 0.005534 0.016832 10.28316 7.65697 0.78195 0.004627 0.007856 0.010401 12.03734 9.38659 0.84519 0.007206 0.000411 0.005607 10.15711 11.43594 11.03375 0.002515 0.006286 -0.015746 8.40957 9.69695 10.93530 0.001445 0.006913 -0.006331 1.25139 11.78951 0.10277 0.006728 0.002611 -0.001323 1.81300 12.47213 2.42606 0.007634 -0.000756 -0.001219 11.07855 13.00220 3.24986 0.002797 0.001637 -0.000558 10.51940 12.21838 0.97521 0.011798 0.005147 0.000331 1.48263 1.82579 7.61206 0.009690 0.002733 0.001950 10.92131 12.15936 7.70265 -0.006930 0.000314 0.005436 9.80854 1.10525 11.93871 -0.007372 -0.008246 -0.004314 9.16377 1.88011 0.71184 -0.002247 -0.003531 0.001409 13.28737 2.66804 1.64497 0.004145 -0.001297 0.001037 0.48733 1.84490 12.88567 0.006453 -0.003477 -0.000280 8.97424 4.04720 1.18179 -0.001132 -0.001570 0.001005 7.05262 5.21857 2.22760 -0.003710 -0.001505 -0.010255 8.49503 4.11837 6.12472 0.000189 -0.000775 0.009041 10.40313 2.88818 5.07017 0.000059 0.002303 0.003773 7.26428 9.06259 7.22535 0.009011 -0.000310 -0.004649 3.14514 6.11515 7.15806 -0.016243 -0.002886 0.000755 1.12846 10.08474 9.28399 -0.005704 -0.007488 -0.002586 13.43099 12.07610 9.93939 -0.003817 -0.009978 -0.003341 3.58788 0.33856 11.54508 0.004651 -0.005569 0.006195 4.76040 11.62044 11.03690 0.007383 0.005201 0.013114 13.23533 3.35875 11.22383 0.004989 -0.005464 0.005142 11.51395 3.40910 9.42654 -0.000539 -0.003273 0.009008 1.17822 4.98275 6.91884 -0.000672 -0.005268 -0.000919 2.91567 4.38350 8.57651 0.006894 0.004288 -0.004519 11.82782 7.24548 3.71781 0.000801 -0.000259 -0.011401 9.73722 8.38527 8.21551 0.000226 -0.004715 0.012982 7.80121 10.58602 2.44924 -0.006641 0.002570 -0.002026 6.36938 12.48028 1.72842 -0.004501 -0.001911 -0.005001 7.84720 1.44191 5.00425 0.002050 0.014874 0.009013 9.29226 12.94175 5.72969 0.005216 0.018431 0.017460 4.00204 2.69647 3.03657 -0.003344 0.010614 -0.000533 2.82744 3.43881 0.95775 -0.014391 0.010905 -0.001649 5.88073 1.53193 12.05034 -0.008151 0.001112 -0.004450 7.07203 0.86213 0.62425 -0.009360 0.011268 -0.001034 11.27622 6.59567 10.34299 -0.016786 -0.003349 -0.010839 3.75551 2.86118 12.19720 -0.013431 0.002771 -0.009460 ----------------------------------------------------------------------------------- total drift: -0.028928 -0.025912 0.027611 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4159888167 eV energy without entropy= -1428.4642274329 energy(sigma->0) = -1428.43206836 d Force = 0.2320839E-03[ 0.166E-04, 0.448E-03] d Energy = 0.2589921E-03-0.269E-04 d Force = 0.2767419E+01[ 0.277E+01, 0.277E+01] d Ewald = 0.2767419E+01 0.374E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3217142E-03 (-0.1231000E-01) number of electron 692.0000030 magnetization augmentation part 29.5244597 magnetization free energy = -0.142841631045E+04 energy without entropy= -0.142846462636E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2166995E-03 (-0.2731914E-03) number of electron 692.0000030 magnetization augmentation part 29.5249167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9168 0.9168 free energy = -0.142841652715E+04 energy without entropy= -0.142846482235E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1460481E-04 (-0.7186432E-05) number of electron 692.0000030 magnetization augmentation part 29.5244560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4454 0.9720 1.9188 free energy = -0.142841651254E+04 energy without entropy= -0.142846478268E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 4) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1671651E-06 (-0.3793472E-05) number of electron 692.0000030 magnetization augmentation part 29.5244560 magnetization free energy = -0.142841651238E+04 energy without entropy= -0.142846474780E+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 -55.1894 3 -55.2096 4 -57.1287 5 -55.0504 6 -55.2561 7 -55.2705 8 -55.1555 9 -57.1951 10 -57.2206 11 -55.3084 12 -54.3907 13 -54.2744 14 -55.8204 15 -54.3253 16 -54.4415 17 -55.6304 18 -54.2142 19 -54.3101 20 -55.3509 21 -54.3668 22 -54.2051 23 -57.3789 24 -55.4887 25 -55.4847 26 -57.4225 27 -55.3881 28 -55.4957 29 -55.4598 30 -55.3067 31 -57.3555 32 -57.4033 33 -55.2684 34 -54.0728 35 -54.0283 36 -55.3854 37 -53.8311 38 -54.0979 39 -55.5319 40 -54.0987 41 -54.2666 42 -55.2151 43 -54.2285 44 -54.0871 45 -57.2675 46 -55.2918 47 -55.3719 48 -57.2596 49 -55.2381 50 -55.4455 51 -55.2127 52 -55.1596 53 -56.9033 54 -57.4528 55 -55.3295 56 -54.1627 57 -54.2510 58 -55.6556 59 -54.1346 60 -54.2295 61 -55.9399 62 -54.3434 63 -54.5203 64 -55.3625 65 -54.6308 66 -54.4736 67 -57.1763 68 -55.3477 69 -55.3527 70 -57.2442 71 -55.1929 72 -55.2960 73 -55.3381 74 -55.2692 75 -57.2816 76 -57.1332 77 -55.2623 78 -54.1263 79 -54.1791 80 -55.7041 81 -54.0912 82 -54.1438 83 -56.4075 84 -54.9759 85 -54.9731 86 -55.9901 87 -55.1419 88 -54.5789 89 -57.8279 90 -55.5573 91 -55.5623 92 -57.6709 93 -55.3675 94 -55.3971 95 -55.3792 96 -55.3606 97 -57.3075 98 -57.2485 99 -55.3961 100 -54.4974 101 -54.3845 102 -55.8140 103 -54.2646 104 -54.4732 105 -55.4154 106 -53.7433 107 -53.8084 108 -53.6102 109 -53.9408 110 -54.0060 111 -70.2326 112 -70.5755 113 -70.8662 114 -70.8221 115 -70.6478 116 -70.5280 117 -70.5563 118 -70.6530 119 -71.1394 120 -70.7575 121 -77.2236 122 -75.8018 123 -75.7741 124 -75.8980 125 -75.9596 126 -76.8194 127 -76.0548 128 -76.1471 129 -76.1051 130 -76.1115 131 -77.2634 132 -76.0510 133 -75.8968 134 -75.4892 135 -75.7128 136 -77.1580 137 -75.8062 138 -75.9831 139 -75.9707 140 -75.8431 141 -77.0891 142 -76.6566 143 -76.3974 144 -76.0262 145 -75.9418 146 -37.9120 147 -38.0639 148 -37.5782 149 -37.5916 150 -37.7125 151 -37.7241 152 -37.4482 153 -37.4670 154 -37.7163 155 -37.6135 156 -38.3723 157 -38.1772 158 -37.2386 159 -37.3731 160 -36.9155 161 -37.2391 162 -37.2955 163 -37.3807 164 -37.5371 165 -37.3976 166 -38.2444 167 -38.0777 168 -37.2110 169 -37.6803 170 -37.3704 171 -37.3946 172 -37.5816 173 -37.6861 174 -37.9999 175 -37.8314 176 -38.1384 177 -38.2272 178 -37.2330 179 -37.6396 180 -37.3323 181 -37.1600 182 -37.8299 183 -38.0683 184 -38.1458 185 -37.7047 186 -38.2928 187 -38.3318 188 -37.6625 189 -37.7038 190 -37.5599 191 -37.7769 192 -36.8388 193 -37.0042 194 -37.2989 195 -37.5377 196 -39.8177 197 -36.7791 E-fermi : -0.3420 XC(G=0): -7.3923 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9499 2.00000 2 -22.6605 2.00000 3 -22.6400 2.00000 4 -22.5885 2.00000 5 -22.5876 2.00000 6 -22.5364 2.00000 7 -22.5334 2.00000 8 -22.4973 2.00000 9 -22.4193 2.00000 10 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6.71416 5.60012 4.88937 0.016997 0.005520 -0.005575 3.76838 9.61146 9.48812 -0.000221 -0.001934 0.000134 12.04520 4.99519 7.33104 0.006377 -0.000125 0.015716 9.30907 10.52814 4.66489 0.001211 -0.002623 0.009470 3.78278 11.03091 6.72044 -0.005909 -0.006056 -0.012970 12.16459 4.83672 12.12146 -0.003526 -0.000619 0.000782 12.53646 8.94591 10.06938 -0.005995 -0.000232 -0.007641 3.09191 6.19793 2.44126 0.006085 0.003480 0.006680 3.32729 10.44747 0.60453 0.003314 -0.005995 0.000128 12.26272 11.42703 12.63599 0.009357 0.002438 -0.005493 7.75658 1.02476 10.18198 -0.006488 0.018553 0.010165 4.80077 3.81507 7.97676 0.007385 -0.001649 -0.001416 9.75831 5.71079 13.28301 0.006995 0.007358 0.017598 6.48836 8.39822 11.40782 -0.008713 -0.008974 0.000784 10.93915 2.75519 2.61556 -0.008146 0.006151 0.004276 11.94579 11.22236 5.04567 -0.004558 -0.007891 -0.001658 1.51057 1.26962 4.58147 0.013875 0.005469 -0.003067 10.34220 13.25376 10.29958 -0.000493 0.009139 0.008172 2.26151 3.70917 11.02591 -0.002834 0.001491 0.000574 1.22978 1.01081 10.84985 0.005397 -0.002418 -0.002699 4.70703 4.39397 5.10942 0.003233 0.013502 0.002453 8.17902 7.41029 4.87384 -0.014042 -0.008929 0.001873 2.02875 8.04446 9.15215 -0.000178 0.005768 0.010260 5.93472 10.55196 9.39315 -0.005082 -0.016871 -0.008679 6.19933 1.44756 3.14571 -0.011453 0.016481 0.000215 10.52567 5.62504 9.00597 -0.003732 0.004437 -0.002740 13.06047 4.86648 5.21255 -0.003776 -0.001220 -0.011231 8.77482 10.83666 6.93094 0.011965 -0.017882 -0.002060 10.24250 9.63732 2.71413 -0.000455 0.002651 0.006173 1.35332 9.87257 11.91788 -0.004423 -0.005362 -0.004814 1.03633 5.22889 0.46958 -0.000700 -0.000784 0.003574 5.23050 10.31267 2.41314 0.002649 0.000891 -0.000036 5.38757 11.56865 4.55099 0.000391 -0.001081 -0.001337 2.21224 9.15945 6.18588 -0.007405 -0.006782 -0.007009 2.06641 7.89154 4.04894 -0.012259 -0.008732 -0.003368 6.49206 11.49498 6.69406 0.005725 -0.001222 0.003497 7.51983 0.08359 7.70719 0.012033 -0.008841 -0.006892 3.61532 1.72376 8.50328 -0.016781 0.010028 0.003703 2.58003 13.08092 7.49547 -0.001204 0.004475 0.009364 5.37310 6.17583 9.69301 -0.007595 0.004860 -0.008966 8.93564 3.27402 11.85806 0.010832 0.003406 0.018827 10.28309 7.65787 0.78235 0.005186 0.006708 0.011487 12.03789 9.38685 0.84498 0.005396 0.000894 0.004997 10.15800 11.43584 11.03322 0.001238 0.004829 -0.014390 8.40989 9.69761 10.93492 0.002174 0.004428 -0.003954 1.25187 11.78979 0.10277 0.007257 0.002284 -0.000317 1.81338 12.47195 2.42624 0.007104 0.000092 0.000234 11.07887 13.00217 3.24979 0.002992 0.001508 -0.002143 10.51990 12.21871 0.97503 0.011495 0.004534 -0.000055 1.48316 1.82553 7.61227 0.006814 0.000664 0.000836 10.92128 12.15960 7.70252 -0.005061 0.001817 0.005612 9.80855 1.10479 11.93876 -0.005011 -0.005918 -0.001053 9.16387 1.87992 0.71190 -0.005000 -0.003621 0.002883 13.28743 2.66787 1.64485 0.004723 -0.000952 0.001711 0.48741 1.84458 12.88567 0.002711 -0.003149 -0.000091 8.97448 4.04712 1.18165 -0.001578 -0.001716 -0.000680 7.05254 5.21820 2.22725 -0.003085 -0.001815 -0.009749 8.49483 4.11824 6.12466 0.000203 -0.000309 0.005386 10.40320 2.88851 5.07004 0.001675 0.000718 0.006051 7.26407 9.06234 7.22521 0.008350 -0.001330 -0.005190 3.14481 6.11506 7.15763 -0.017119 -0.004082 0.000598 1.12868 10.08467 9.28392 -0.007505 -0.008936 -0.002812 13.43095 12.07594 9.93948 -0.003407 -0.009670 -0.003577 3.58754 0.33843 11.54526 0.006894 -0.005080 0.006971 4.76060 11.62059 11.03765 0.004218 0.003359 0.010971 13.23605 3.35890 11.22412 0.003699 -0.005870 0.003470 11.51437 3.40906 9.42712 -0.002830 -0.003444 0.008902 1.17818 4.98227 6.91865 -0.000280 -0.004648 -0.002218 2.91587 4.38369 8.57625 -0.000564 0.002804 -0.003511 11.82763 7.24526 3.71770 0.002832 -0.002038 -0.014496 9.73752 8.38495 8.21545 -0.001571 -0.004731 0.017111 7.80080 10.58658 2.44950 -0.007105 0.000104 -0.004511 6.36906 12.48070 1.72837 -0.001794 -0.000328 -0.000819 7.84684 1.44237 5.00390 0.003235 0.014288 0.009863 9.29215 12.94276 5.73003 0.002757 0.015126 0.012058 4.00177 2.69720 3.03653 -0.003618 0.010475 -0.003939 2.82709 3.43930 0.95749 -0.010999 0.008490 -0.003734 5.88032 1.53188 12.05011 -0.008028 0.000934 -0.001315 7.07173 0.86272 0.62428 -0.005139 0.008140 -0.000965 11.27608 6.59548 10.34301 -0.015353 -0.001694 -0.010026 3.75496 2.86109 12.19694 -0.011159 0.001860 -0.009506 ----------------------------------------------------------------------------------- total drift: -0.021691 -0.029901 0.031360 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4165123760 eV energy without entropy= -1428.4647478019 energy(sigma->0) = -1428.43259085 d Force = 0.4902950E-03[ 0.313E-03, 0.668E-03] d Energy = 0.5235592E-03-0.333E-04 d Force = 0.3342217E+01[ 0.334E+01, 0.334E+01] d Ewald = 0.3342216E+01 0.679E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000524 1 .order -0.000490 -0.000668 -0.000313 (g-gl).g = 0.246E-02 g.g = 0.227E-02 gl.gl = 0.262E-02 g(Force) = 0.227E-02 g(Stress)= 0.000E+00 ortho = 0.562E-04 gamma = 0.93864 trial = 0.28770 opt step = 0.54075 (harmonic = 0.54075) maximal distance =0.00189993 next E = -1428.416617 (d E = -0.00063) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2384181E-04 (-0.9540752E-02) number of electron 692.0000030 magnetization augmentation part 29.5235924 magnetization free energy = -0.142841653638E+04 energy without entropy= -0.142846480848E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1690052E-03 (-0.2122631E-03) number of electron 692.0000030 magnetization augmentation part 29.5240258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9134 0.9134 free energy = -0.142841670539E+04 energy without entropy= -0.142846498249E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 3) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1132164E-04 (-0.5421582E-05) number of electron 692.0000030 magnetization augmentation part 29.5236224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4514 0.9653 1.9375 free energy = -0.142841669407E+04 energy without entropy= -0.142846494235E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 4) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.6961636E-07 (-0.3000412E-05) number of electron 692.0000030 magnetization augmentation part 29.5236224 magnetization free energy = -0.142841669400E+04 energy without entropy= -0.142846492553E+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 -57.1046 2 -55.1893 3 -55.2095 4 -57.1289 5 -55.0503 6 -55.2563 7 -55.2708 8 -55.1555 9 -57.1960 10 -57.2213 11 -55.3080 12 -54.3906 13 -54.2739 14 -55.8207 15 -54.3249 16 -54.4411 17 -55.6309 18 -54.2147 19 -54.3109 20 -55.3516 21 -54.3671 22 -54.2057 23 -57.3785 24 -55.4887 25 -55.4848 26 -57.4228 27 -55.3879 28 -55.4952 29 -55.4596 30 -55.3067 31 -57.3562 32 -57.4029 33 -55.2682 34 -54.0725 35 -54.0282 36 -55.3851 37 -53.8314 38 -54.0982 39 -55.5314 40 -54.0986 41 -54.2664 42 -55.2145 43 -54.2282 44 -54.0869 45 -57.2675 46 -55.2907 47 -55.3709 48 -57.2598 49 -55.2375 50 -55.4450 51 -55.2120 52 -55.1589 53 -56.9034 54 -57.4531 55 -55.3292 56 -54.1623 57 -54.2507 58 -55.6554 59 -54.1343 60 -54.2294 61 -55.9400 62 -54.3438 63 -54.5209 64 -55.3633 65 -54.6312 66 -54.4737 67 -57.1763 68 -55.3482 69 -55.3533 70 -57.2446 71 -55.1935 72 -55.2968 73 -55.3391 74 -55.2698 75 -57.2827 76 -57.1335 77 -55.2634 78 -54.1269 79 -54.1799 80 -55.7049 81 -54.0918 82 -54.1449 83 -56.4072 84 -54.9756 85 -54.9721 86 -55.9893 87 -55.1410 88 -54.5783 89 -57.8274 90 -55.5574 91 -55.5623 92 -57.6707 93 -55.3678 94 -55.3977 95 -55.3796 96 -55.3611 97 -57.3074 98 -57.2490 99 -55.3970 100 -54.4977 101 -54.3846 102 -55.8140 103 -54.2646 104 -54.4738 105 -55.4153 106 -53.7431 107 -53.8083 108 -53.6098 109 -53.9403 110 -54.0054 111 -70.2314 112 -70.5766 113 -70.8659 114 -70.8197 115 -70.6462 116 -70.5277 117 -70.5589 118 -70.6539 119 -71.1379 120 -70.7577 121 -77.2245 122 -75.8021 123 -75.7752 124 -75.8985 125 -75.9600 126 -76.8183 127 -76.0539 128 -76.1470 129 -76.1080 130 -76.1120 131 -77.2625 132 -76.0530 133 -75.8989 134 -75.4899 135 -75.7129 136 -77.1598 137 -75.8042 138 -75.9819 139 -75.9712 140 -75.8423 141 -77.0887 142 -76.6563 143 -76.3985 144 -76.0244 145 -75.9421 146 -37.9102 147 -38.0623 148 -37.5785 149 -37.5932 150 -37.7141 151 -37.7239 152 -37.4471 153 -37.4676 154 -37.7157 155 -37.6133 156 -38.3723 157 -38.1781 158 -37.2390 159 -37.3725 160 -36.9152 161 -37.2390 162 -37.2954 163 -37.3805 164 -37.5366 165 -37.3976 166 -38.2432 167 -38.0764 168 -37.2096 169 -37.6810 170 -37.3706 171 -37.3940 172 -37.5827 173 -37.6861 174 -37.9992 175 -37.8324 176 -38.1380 177 -38.2277 178 -37.2344 179 -37.6395 180 -37.3327 181 -37.1603 182 -37.8292 183 -38.0677 184 -38.1455 185 -37.7022 186 -38.2940 187 -38.3331 188 -37.6637 189 -37.7026 190 -37.5594 191 -37.7763 192 -36.8379 193 -37.0028 194 -37.2975 195 -37.5386 196 -39.8164 197 -36.7785 E-fermi : -0.3418 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 -22.6619 2.00000 3 -22.6404 2.00000 4 -22.5868 2.00000 5 -22.5858 2.00000 6 -22.5390 2.00000 7 -22.5325 2.00000 8 -22.4963 2.00000 9 -22.4219 2.00000 10 -22.4040 2.00000 11 -22.3571 2.00000 12 -22.3542 2.00000 13 -22.3073 2.00000 14 -22.2504 2.00000 15 -22.1858 2.00000 16 -22.0563 2.00000 17 -22.0494 2.00000 18 -21.9313 2.00000 19 -21.8931 2.00000 20 -21.8480 2.00000 21 -21.8347 2.00000 22 -21.8096 2.00000 23 -21.7594 2.00000 24 -21.7017 2.00000 25 -21.4492 2.00000 26 -20.2431 2.00000 27 -19.9201 2.00000 28 -19.8508 2.00000 29 -19.8415 2.00000 30 -19.7365 2.00000 31 -19.6988 2.00000 32 -19.6964 2.00000 33 -19.6640 2.00000 34 -19.6177 2.00000 35 -19.3446 2.00000 36 -18.1291 2.00000 37 -18.0677 2.00000 38 -17.9307 2.00000 39 -17.8988 2.00000 40 -17.7096 2.00000 41 -17.2468 2.00000 42 -17.0940 2.00000 43 -17.0777 2.00000 44 -16.9366 2.00000 45 -16.8611 2.00000 46 -16.8041 2.00000 47 -16.7263 2.00000 48 -16.6481 2.00000 49 -16.5497 2.00000 50 -16.3617 2.00000 51 -15.9812 2.00000 52 -15.9128 2.00000 53 -15.8206 2.00000 54 -15.7087 2.00000 55 -15.5811 2.00000 56 -15.3206 2.00000 57 -15.2412 2.00000 58 -15.2174 2.00000 59 -15.0362 2.00000 60 -14.9628 2.00000 61 -14.9467 2.00000 62 -14.7392 2.00000 63 -14.7085 2.00000 64 -14.6792 2.00000 65 -14.3805 2.00000 66 -14.2987 2.00000 67 -14.2527 2.00000 68 -14.1834 2.00000 69 -14.1542 2.00000 70 -14.1327 2.00000 71 -14.0458 2.00000 72 -13.9879 2.00000 73 -13.9434 2.00000 74 -13.9319 2.00000 75 -13.8823 2.00000 76 -13.8227 2.00000 77 -13.6658 2.00000 78 -13.6009 2.00000 79 -13.4448 2.00000 80 -13.3355 2.00000 81 -12.9975 2.00000 82 -12.8748 2.00000 83 -12.8507 2.00000 84 -12.7527 2.00000 85 -12.6136 2.00000 86 -12.5285 2.00000 87 -12.5167 2.00000 88 -12.4554 2.00000 89 -12.3999 2.00000 90 -12.2393 2.00000 91 -12.1317 2.00000 92 -11.9652 2.00000 93 -11.9339 2.00000 94 -11.7049 2.00000 95 -11.6713 2.00000 96 -11.5738 2.00000 97 -11.4216 2.00000 98 -11.4035 2.00000 99 -11.2769 2.00000 100 -11.1741 2.00000 101 -11.1304 2.00000 102 -11.0256 2.00000 103 -11.0007 2.00000 104 -10.9569 2.00000 105 -10.9351 2.00000 106 -10.8559 2.00000 107 -10.7936 2.00000 108 -10.6444 2.00000 109 -10.6115 2.00000 110 -10.5233 2.00000 111 -10.5019 2.00000 112 -10.4836 2.00000 113 -10.3756 2.00000 114 -10.3316 2.00000 115 -10.2917 2.00000 116 -10.2298 2.00000 117 -10.2226 2.00000 118 -10.1583 2.00000 119 -10.1380 2.00000 120 -10.0579 2.00000 121 -10.0104 2.00000 122 -9.9607 2.00000 123 -9.8742 2.00000 124 -9.7530 2.00000 125 -9.6648 2.00000 126 -9.5258 2.00000 127 -9.4229 2.00000 128 -9.3722 2.00000 129 -9.2774 2.00000 130 -9.1698 2.00000 131 -9.1317 2.00000 132 -9.0714 2.00000 133 -9.0518 2.00000 134 -8.9979 2.00000 135 -8.9049 2.00000 136 -8.8147 2.00000 137 -8.7727 2.00000 138 -8.7560 2.00000 139 -8.7389 2.00000 140 -8.6611 2.00000 141 -8.6519 2.00000 142 -8.4203 2.00000 143 -8.3564 2.00000 144 -8.3024 2.00000 145 -8.2362 2.00000 146 -8.0993 2.00000 147 -8.0623 2.00000 148 -8.0409 2.00000 149 -7.9770 2.00000 150 -7.8650 2.00000 151 -7.8231 2.00000 152 -7.8066 2.00000 153 -7.7559 2.00000 154 -7.7447 2.00000 155 -7.6715 2.00000 156 -7.6302 2.00000 157 -7.5846 2.00000 158 -7.5292 2.00000 159 -7.4848 2.00000 160 -7.3828 2.00000 161 -7.3471 2.00000 162 -7.3020 2.00000 163 -7.2569 2.00000 164 -7.1729 2.00000 165 -7.1509 2.00000 166 -7.1122 2.00000 167 -7.0975 2.00000 168 -7.0789 2.00000 169 -7.0746 2.00000 170 -7.0606 2.00000 171 -7.0067 2.00000 172 -6.9847 2.00000 173 -6.9729 2.00000 174 -6.9601 2.00000 175 -6.9202 2.00000 176 -6.8883 2.00000 177 -6.8665 2.00000 178 -6.8430 2.00000 179 -6.8091 2.00000 180 -6.7757 2.00000 181 -6.7670 2.00000 182 -6.7512 2.00000 183 -6.7008 2.00000 184 -6.6926 2.00000 185 -6.6430 2.00000 186 -6.6401 2.00000 187 -6.6145 2.00000 188 -6.5935 2.00000 189 -6.5434 2.00000 190 -6.5284 2.00000 191 -6.4755 2.00000 192 -6.4318 2.00000 193 -6.4129 2.00000 194 -6.3923 2.00000 195 -6.3531 2.00000 196 -6.3342 2.00000 197 -6.3297 2.00000 198 -6.3115 2.00000 199 -6.2907 2.00000 200 -6.2446 2.00000 201 -6.2260 2.00000 202 -6.1815 2.00000 203 -6.1489 2.00000 204 -6.1337 2.00000 205 -6.1030 2.00000 206 -6.0756 2.00000 207 -6.0656 2.00000 208 -6.0537 2.00000 209 -6.0047 2.00000 210 -5.9859 2.00000 211 -5.9602 2.00000 212 -5.9492 2.00000 213 -5.9047 2.00000 214 -5.8978 2.00000 215 -5.8702 2.00000 216 -5.8643 2.00000 217 -5.8461 2.00000 218 -5.8196 2.00000 219 -5.8093 2.00000 220 -5.7780 2.00000 221 -5.7534 2.00000 222 -5.7258 2.00000 223 -5.7074 2.00000 224 -5.6646 2.00000 225 -5.6445 2.00000 226 -5.6342 2.00000 227 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----------------------------------------------------------------------------------- total drift: -0.022710 -0.026589 0.031582 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4166939989 eV energy without entropy= -1428.4649255253 energy(sigma->0) = -1428.43277117 d Force = 0.1469262E-03[ 0.189E-04, 0.275E-03] d Energy = 0.1816229E-03-0.347E-04 d Force = 0.2938390E+01[ 0.294E+01, 0.294E+01] d Ewald = 0.2938390E+01-0.179E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3053899E-03 (-0.9648854E-02) number of electron 692.0000029 magnetization augmentation part 29.5225027 magnetization free energy = -0.142841699946E+04 energy without entropy= -0.142846521822E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1712586E-03 (-0.2175863E-03) number of electron 692.0000029 magnetization augmentation part 29.5228502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9321 0.9321 free energy = -0.142841717072E+04 energy without entropy= -0.142846543272E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.1168363E-04 (-0.5777171E-05) number of electron 692.0000029 magnetization augmentation part 29.5225348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4410 0.9916 1.8904 free energy = -0.142841715903E+04 energy without entropy= -0.142846540886E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 4) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.2522429E-06 (-0.2845822E-05) number of electron 692.0000029 magnetization augmentation part 29.5225348 magnetization free energy = -0.142841715878E+04 energy without entropy= -0.142846540896E+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 -3830.94473 -0.90403 -2996.36349 -193.33938 2249.46154 1110.20292 Hartree 5971.77685 9603.92316 6496.87673 -319.91951 1146.02587 200.80647 E(xc) -2773.08530 -2775.18668 -2772.73847 1.01965 5.78034 4.87174 Local -10778.26328-18336.36245-12196.36455 540.76271 -3324.16180 -1231.50378 n-local -1260.64070 -1259.39309 -1258.60243 -8.06927 -0.10919 -5.16024 augment 136.99479 139.26428 140.77437 -0.39410 2.29582 0.24012 Kinetic 11611.91213 11711.60835 11665.79895 -18.82656 -80.31483 -74.91652 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.4327021 -12.2329110 -15.8013581 1.2335336 -1.0222551 4.5407259 in kB -11.4835965 -8.0582926 -10.4089670 0.8125764 -0.6733990 2.9911521 external PRESSURE = -9.9836187 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.476E+02 -.145E+02 -.763E+02 0.512E+02 0.156E+02 0.786E+02 -.355E+01 -.113E+01 -.225E+01 -.979E-03 -.112E-02 0.128E-02 -.551E+02 0.691E+02 -.963E+02 0.556E+02 -.697E+02 0.969E+02 -.521E+00 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1.30944 8.86403 12.32346 0.012797 0.019073 0.004692 2.12315 8.44635 13.36983 0.000786 -0.008319 -0.000173 2.04612 7.16288 0.45860 -0.000329 -0.004792 0.004299 1.13373 6.21401 0.01408 0.007792 -0.014336 0.019522 2.89663 7.12809 1.67532 -0.007581 -0.006909 -0.009777 3.01990 9.27368 0.74119 -0.010198 -0.008507 -0.013730 3.65876 9.01888 3.10656 0.009309 0.010684 0.025138 4.59349 10.04163 3.25167 -0.000334 -0.004828 0.001142 4.67744 10.74920 4.45153 -0.010861 -0.007720 0.006858 3.82075 10.41089 5.49727 0.000164 -0.005652 -0.015170 2.88921 9.37498 5.35947 0.005883 0.005583 -0.005982 2.80811 8.67964 4.16770 -0.007415 -0.005784 0.007589 4.46416 12.20332 7.01738 -0.003147 -0.006418 -0.003574 5.85221 12.30176 7.04351 0.009121 -0.011409 -0.000423 6.43715 0.02510 7.61684 -0.007665 0.002441 0.000578 5.62693 1.03105 8.14379 0.008768 0.000903 -0.002396 4.23449 0.94039 8.07284 -0.005689 0.008705 0.002495 3.65712 13.22460 7.50362 -0.005856 -0.010297 0.001360 7.18051 2.04392 9.84102 0.002406 0.012849 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0.012754 0.000873 -0.005682 11.87763 12.71343 2.56634 0.001109 0.002770 0.008303 11.56015 12.29011 1.29250 0.004496 0.004571 -0.000923 12.55690 12.25464 5.28804 0.007682 0.011766 0.008474 12.60981 12.96718 6.56876 0.012127 0.008174 0.006390 0.19554 0.48104 6.50642 0.010544 0.001978 -0.005160 0.67992 0.53506 5.08254 -0.005476 -0.004972 0.007060 0.61777 1.16627 7.64230 0.009335 0.005000 0.006111 13.31948 0.96174 8.79137 0.004052 -0.006470 0.008879 12.15341 0.20149 8.76343 -0.005080 0.005861 -0.007025 11.78572 12.82568 7.67301 -0.003389 -0.000640 0.000718 11.45490 0.30894 10.05520 0.005541 0.005305 -0.000970 0.04734 1.48713 10.20782 0.003688 0.004038 -0.018655 11.92392 1.46404 12.21826 0.002475 0.001781 -0.002974 10.57488 1.47593 12.61653 -0.007480 -0.002198 -0.005044 10.21138 1.91906 0.41575 -0.000777 -0.002577 0.001036 11.18462 2.38247 1.30201 0.000831 0.002837 0.009515 12.52921 2.35041 0.92725 -0.001482 -0.001681 0.003803 12.90054 1.88202 13.14156 0.004436 0.000210 -0.004494 9.79062 3.36768 3.06294 0.007720 -0.000480 -0.005441 8.84155 4.00790 2.25890 0.001391 -0.002716 0.004341 7.77139 4.68372 2.84962 -0.006422 0.005030 -0.001305 7.64066 4.72384 4.23554 0.001669 -0.003157 -0.008231 8.58675 4.06952 5.03703 0.001799 0.000718 0.000812 9.65146 3.39027 4.45870 -0.000841 -0.000147 -0.008742 5.40501 5.34388 5.39695 -0.009170 -0.007549 0.002456 5.13066 6.48209 6.34626 0.004136 0.006928 -0.000313 6.24041 7.33561 6.34078 0.008629 0.007054 -0.001109 7.18262 6.85105 5.31119 0.002099 0.000535 -0.008147 6.39049 8.41025 7.21361 -0.003031 0.004373 -0.000052 5.32281 8.61291 8.07525 -0.008603 -0.007588 0.001182 4.16850 7.82859 8.03123 -0.018499 0.002474 0.004660 4.03940 6.73133 7.17753 -0.003496 0.000885 0.003897 3.16687 8.44651 8.94452 -0.000528 0.002369 0.002268 5.12456 9.70827 9.05361 -0.001498 -0.002507 -0.003610 3.06261 10.73272 10.02264 0.002457 -0.008241 0.001992 1.70020 10.88493 9.74582 -0.001169 -0.000647 0.001497 1.02915 12.05094 10.10017 -0.006248 0.005450 0.002645 1.73238 13.12829 10.64468 0.003846 -0.005760 0.001015 3.06214 12.93595 11.03183 -0.003150 0.002128 0.002328 3.72102 11.74050 10.74830 -0.001617 -0.008446 -0.001293 1.49720 3.63411 10.05779 0.006264 0.004804 -0.013768 0.09631 3.05989 10.21450 0.003601 -0.007752 0.005949 12.57141 3.57859 9.22619 0.000293 0.000119 -0.001081 12.96948 4.28002 8.14058 0.003059 -0.002821 -0.000992 0.90664 4.50779 7.86197 -0.001540 -0.006833 -0.005623 1.86341 4.16953 8.75603 0.012799 -0.001134 -0.001384 11.07753 5.83048 7.92628 0.005747 -0.017216 0.001898 10.87370 6.95618 7.01282 -0.010149 0.011344 0.004156 11.51922 6.67045 5.80086 -0.005857 0.003452 -0.012904 12.30538 5.42629 5.98725 -0.005720 0.004071 0.002220 11.39465 7.49477 4.68616 -0.008859 0.009098 0.002720 10.63556 8.63980 4.90189 -0.000761 -0.001884 -0.019558 10.11305 8.97297 6.15346 -0.000678 0.001199 0.001053 10.19062 8.13823 7.25512 -0.003499 0.003815 -0.014625 9.33359 10.21809 6.02770 -0.003904 0.004910 -0.000441 10.10075 9.62005 3.92174 0.003076 -0.006193 0.008407 8.61354 11.64378 4.14441 0.011118 -0.012894 0.008184 7.81910 11.52738 3.00054 0.006935 -0.002959 0.005493 7.02406 12.59666 2.59002 -0.008309 -0.009472 -0.009543 7.02734 0.37873 3.33817 -0.002761 0.008980 0.002016 7.86500 0.50701 4.45069 -0.005517 0.014518 0.004659 8.66052 12.85257 4.84950 0.002570 0.002827 0.000924 5.57930 1.72944 1.94197 0.002336 -0.003439 -0.005330 4.38835 2.45222 2.04652 0.006356 0.003785 0.000841 3.74673 2.85948 0.88018 -0.007073 0.004482 0.005293 4.27353 2.53846 13.09624 -0.006222 0.004464 0.003009 5.46009 1.81000 13.01680 -0.003079 -0.000440 -0.009839 6.13318 1.41183 0.69979 -0.005955 0.009178 0.002275 12.05809 6.84823 10.95430 -0.009822 -0.006042 -0.003327 3.40096 8.44480 1.83260 -0.000980 -0.008006 -0.018059 6.19027 2.13804 8.82908 0.007671 0.009320 0.008412 8.39539 7.41318 12.37860 0.002880 0.005921 -0.008665 13.39130 12.95042 4.39497 0.001059 -0.001765 -0.006636 12.28070 1.04720 10.90273 -0.001877 -0.001513 0.002118 6.71419 5.60010 4.88894 0.011145 0.001289 -0.009330 3.76771 9.61087 9.48889 0.011717 -0.013571 -0.008132 12.04509 4.99423 7.33076 0.002243 0.003481 0.015575 9.30940 10.52885 4.66481 -0.001611 -0.005561 0.006051 3.78207 11.03025 6.72034 0.002040 0.011903 0.004447 12.16373 4.83669 12.12249 -0.003134 0.005987 -0.003082 12.53664 8.94559 10.06893 -0.003276 -0.002855 -0.004505 3.09147 6.19693 2.44175 0.004316 0.016262 -0.002925 3.32740 10.44727 0.60402 0.003701 -0.016837 0.003648 12.26372 11.42752 12.63562 0.005986 0.000005 -0.002120 7.75537 1.02501 10.18309 -0.007448 0.014196 0.007493 4.80110 3.81568 7.97595 0.012646 -0.000290 0.003822 9.75843 5.71180 13.28460 -0.000703 0.005185 0.010606 6.48832 8.39866 11.40841 -0.006590 -0.005147 0.005018 10.93934 2.75543 2.61537 -0.006871 0.004744 0.004750 11.94600 11.22252 5.04558 -0.001848 -0.007997 -0.004255 1.51147 1.26962 4.58192 0.006766 -0.000867 -0.000631 10.34139 13.25514 10.29891 -0.003802 0.007108 0.006121 2.26240 3.71040 11.02573 -0.005721 -0.001465 -0.000842 1.22975 1.01063 10.85051 0.005813 -0.007916 -0.001777 4.70688 4.39388 5.10897 0.000824 0.006083 -0.002866 8.17881 7.41023 4.87309 -0.013146 -0.006529 0.002585 2.02814 8.04338 9.15310 0.008049 0.007911 0.007727 5.93435 10.55142 9.39276 -0.006919 -0.015572 -0.004467 6.19903 1.44871 3.14548 -0.004186 0.010104 0.007996 10.52555 5.62375 9.00569 -0.003877 0.008823 -0.002374 13.05988 4.86551 5.21203 -0.001073 -0.004069 -0.013421 8.77500 10.83641 6.93112 0.012724 -0.016948 -0.004946 10.24248 9.63749 2.71381 -0.002185 0.003406 0.012348 1.35318 9.87233 11.91777 -0.004721 -0.008891 -0.004177 1.03606 5.22845 0.47002 -0.001948 0.001358 0.001486 5.23085 10.31292 2.41308 0.003417 0.000521 -0.001027 5.38710 11.56787 4.55139 0.006152 0.006505 -0.000074 2.21129 9.15859 6.18520 -0.013259 -0.008579 -0.000448 2.06584 7.89146 4.04786 -0.011285 -0.008668 -0.003832 6.49143 11.49438 6.69392 0.003725 0.001571 0.004776 7.52048 0.08232 7.70668 0.003876 -0.007592 -0.007049 3.61558 1.72359 8.50345 -0.010964 0.004134 -0.000322 2.57989 13.08075 7.49600 -0.000701 0.004859 0.009665 5.37358 6.17641 9.69292 -0.006892 0.004634 -0.007779 8.93543 3.27449 11.85911 0.009948 0.002885 0.018923 10.28302 7.65945 0.78315 0.005633 0.004440 0.012819 12.03886 9.38730 0.84467 0.003543 0.001595 0.005224 10.15951 11.43570 11.03219 -0.000705 0.000913 -0.010724 8.41048 9.69874 10.93424 0.003337 0.000062 0.000082 1.25276 11.79028 0.10278 0.006166 0.002517 0.003572 1.81408 12.47164 2.42657 0.005437 0.001387 0.002040 11.07945 13.00213 3.24964 0.001868 0.001914 -0.002687 10.52087 12.21933 0.97472 0.008293 0.003433 -0.001284 1.48410 1.82508 7.61262 0.004631 -0.001085 -0.001214 10.92120 12.16003 7.70236 -0.001698 0.004327 0.005364 9.80852 1.10397 11.93886 -0.001191 -0.002269 0.003856 9.16397 1.87956 0.71205 -0.007021 -0.003730 0.004640 13.28759 2.66758 1.64469 0.004205 -0.001176 0.001335 0.48753 1.84402 12.88568 -0.002661 -0.002572 -0.000086 8.97488 4.04697 1.18138 -0.002433 -0.001861 -0.001441 7.05238 5.21753 2.22656 -0.001829 -0.002386 -0.008279 8.49449 4.11803 6.12456 0.000309 0.000506 -0.002520 10.40335 2.88908 5.06989 0.001463 0.000015 0.006808 7.26380 9.06188 7.22491 0.006154 -0.003557 -0.005925 3.14408 6.11484 7.15689 -0.014852 -0.003906 0.000225 1.12898 10.08447 9.28377 -0.008097 -0.007512 -0.000976 13.43086 12.07558 9.93961 -0.005227 -0.008524 -0.003984 3.58704 0.33816 11.54564 0.009231 -0.005510 0.007075 4.76095 11.62086 11.03902 -0.001140 -0.000201 0.007258 13.23729 3.35911 11.22462 0.001396 -0.006331 0.001873 11.51505 3.40897 9.42819 -0.003179 -0.002873 0.007762 1.17811 4.98141 6.91829 0.000462 -0.003658 -0.004832 2.91613 4.38402 8.57578 -0.008171 0.001325 -0.002710 11.82735 7.24486 3.71734 0.002755 -0.003035 -0.011939 9.73800 8.38437 8.21556 -0.001227 -0.006346 0.016126 7.80001 10.58752 2.44988 -0.007531 -0.002813 -0.007486 6.36851 12.48144 1.72831 -0.001025 0.001445 0.001400 7.84627 1.44329 5.00341 0.004690 0.012783 0.010324 9.29197 12.94460 5.73068 -0.001161 0.009519 0.002821 4.00127 2.69856 3.03640 -0.004090 0.010212 -0.008186 2.82643 3.44020 0.95700 -0.005203 0.004356 -0.006733 5.87954 1.53182 12.04974 -0.005615 -0.000805 -0.000478 7.07120 0.86377 0.62432 0.001993 0.003022 -0.000862 11.27570 6.59515 10.34294 -0.012204 0.000863 -0.008028 3.75392 2.86095 12.19642 -0.005618 -0.000588 -0.006384 ----------------------------------------------------------------------------------- total drift: -0.019874 -0.027688 0.036717 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4171587811 eV energy without entropy= -1428.4654089567 energy(sigma->0) = -1428.43324217 d Force = 0.4352082E-03[ 0.310E-03, 0.561E-03] d Energy = 0.4647822E-03-0.296E-04 d Force = 0.3091101E+01[ 0.309E+01, 0.309E+01] d Ewald = 0.3091101E+01 0.456E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000465 1 .order -0.000435 -0.000561 -0.000310 (g-gl).g = 0.280E-02 g.g = 0.281E-02 gl.gl = 0.227E-02 g(Force) = 0.281E-02 g(Stress)= 0.000E+00 ortho = 0.748E-04 gamma = 1.23438 trial = 0.19330 opt step = 0.43165 (harmonic = 0.43165) maximal distance =0.00212833 next E = -1428.417320 (d E = -0.00063) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4622532E-05 (-0.1466811E-01) number of electron 692.0000027 magnetization augmentation part 29.5211796 magnetization free energy = -0.142841715441E+04 energy without entropy= -0.142846541308E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2610023E-03 (-0.3301920E-03) number of electron 692.0000027 magnetization augmentation part 29.5215964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9322 0.9322 free energy = -0.142841741541E+04 energy without entropy= -0.142846572794E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1753528E-04 (-0.8661575E-05) number of electron 692.0000027 magnetization augmentation part 29.5212179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4463 0.9921 1.9006 free energy = -0.142841739788E+04 energy without entropy= -0.142846570267E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.3592868E-06 (-0.4412512E-05) number of electron 692.0000027 magnetization augmentation part 29.5212179 magnetization free energy = -0.142841739752E+04 energy without entropy= -0.142846570916E+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 -55.1900 3 -55.2104 4 -57.1291 5 -55.0500 6 -55.2569 7 -55.2712 8 -55.1552 9 -57.1955 10 -57.2200 11 -55.3057 12 -54.3896 13 -54.2719 14 -55.8203 15 -54.3234 16 -54.4394 17 -55.6323 18 -54.2161 19 -54.3135 20 -55.3533 21 -54.3687 22 -54.2071 23 -57.3781 24 -55.4898 25 -55.4860 26 -57.4237 27 -55.3891 28 -55.4968 29 -55.4613 30 -55.3086 31 -57.3567 32 -57.4033 33 -55.2700 34 -54.0728 35 -54.0288 36 -55.3859 37 -53.8329 38 -54.1004 39 -55.5318 40 -54.0990 41 -54.2669 42 -55.2156 43 -54.2286 44 -54.0869 45 -57.2684 46 -55.2929 47 -55.3728 48 -57.2605 49 -55.2394 50 -55.4473 51 -55.2138 52 -55.1607 53 -56.9040 54 -57.4552 55 -55.3301 56 -54.1624 57 -54.2513 58 -55.6563 59 -54.1350 60 -54.2303 61 -55.9388 62 -54.3422 63 -54.5195 64 -55.3612 65 -54.6301 66 -54.4728 67 -57.1753 68 -55.3466 69 -55.3515 70 -57.2423 71 -55.1928 72 -55.2960 73 -55.3381 74 -55.2692 75 -57.2830 76 -57.1335 77 -55.2646 78 -54.1278 79 -54.1813 80 -55.7060 81 -54.0925 82 -54.1471 83 -56.4070 84 -54.9761 85 -54.9712 86 -55.9893 87 -55.1404 88 -54.5781 89 -57.8279 90 -55.5578 91 -55.5627 92 -57.6704 93 -55.3688 94 -55.3974 95 -55.3798 96 -55.3618 97 -57.3083 98 -57.2496 99 -55.3999 100 -54.4996 101 -54.3867 102 -55.8149 103 -54.2664 104 -54.4768 105 -55.4153 106 -53.7429 107 -53.8085 108 -53.6097 109 -53.9397 110 -54.0048 111 -70.2320 112 -70.5717 113 -70.8644 114 -70.8233 115 -70.6516 116 -70.5289 117 -70.5537 118 -70.6522 119 -71.1386 120 -70.7570 121 -77.2254 122 -75.8010 123 -75.7733 124 -75.8996 125 -75.9605 126 -76.8169 127 -76.0550 128 -76.1483 129 -76.1019 130 -76.1095 131 -77.2629 132 -76.0489 133 -75.8937 134 -75.4895 135 -75.7129 136 -77.1636 137 -75.8090 138 -75.9836 139 -75.9724 140 -75.8453 141 -77.0873 142 -76.6575 143 -76.3949 144 -76.0284 145 -75.9424 146 -37.9127 147 -38.0643 148 -37.5812 149 -37.5911 150 -37.7142 151 -37.7233 152 -37.4478 153 -37.4653 154 -37.7128 155 -37.6162 156 -38.3703 157 -38.1753 158 -37.2388 159 -37.3734 160 -36.9141 161 -37.2397 162 -37.2933 163 -37.3802 164 -37.5377 165 -37.3992 166 -38.2440 167 -38.0763 168 -37.2078 169 -37.6810 170 -37.3699 171 -37.3943 172 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-0.001309 -0.003401 -0.014322 4.38793 2.45289 2.04636 0.010210 0.002574 0.000281 3.74635 2.85992 0.87985 -0.005116 0.003570 0.004447 4.27329 2.53855 13.09589 -0.012523 0.006803 0.004780 5.45987 1.80999 13.01657 -0.010461 0.004794 -0.006713 6.13286 1.41224 0.69969 -0.008012 0.011256 0.007384 12.05771 6.84822 10.95436 -0.006825 -0.009299 -0.000292 3.40134 8.44446 1.83259 -0.006711 -0.010845 -0.023456 6.19037 2.13826 8.82858 0.012155 0.012628 0.013973 8.39558 7.41361 12.37919 -0.000686 0.004035 -0.010956 13.39160 12.95051 4.39492 0.001238 -0.000313 -0.000877 12.28029 1.04746 10.90267 0.007871 -0.001759 0.001992 6.71432 5.60012 4.88864 0.002072 -0.003865 -0.010335 3.76736 9.61045 9.48931 0.015134 -0.016358 -0.009936 12.04506 4.99365 7.33072 -0.001482 0.008748 0.009223 9.30961 10.52925 4.66482 -0.004328 -0.006648 0.001004 3.78163 11.02988 6.72025 0.007661 0.023089 0.015250 12.16318 4.83666 12.12310 0.000110 0.015762 -0.007424 12.53671 8.94544 10.06857 0.000524 -0.015180 0.006472 3.09123 6.19644 2.44202 0.004364 0.016686 -0.003838 3.32748 10.44705 0.60374 0.005036 -0.015744 0.003949 12.26437 11.42782 12.63537 0.003083 -0.002099 -0.000083 7.75457 1.02530 10.18379 -0.002342 0.003010 0.008491 4.80139 3.81603 7.97550 0.009418 0.002248 0.001721 9.75867 5.71239 13.28575 -0.033884 0.015030 -0.015865 6.48821 8.39894 11.40877 0.004116 -0.015355 0.010106 10.93938 2.75562 2.61530 -0.001108 0.001111 0.001997 11.94602 11.22243 5.04547 0.016766 0.020814 0.002074 1.51220 1.26974 4.58210 -0.022287 -0.025957 0.015451 10.34086 13.25601 10.29857 -0.000263 0.006952 0.003613 2.26292 3.71114 11.02563 -0.008651 -0.003876 -0.003335 1.22977 1.01048 10.85089 0.004271 -0.008786 -0.001880 4.70691 4.39402 5.10874 -0.019504 -0.024241 -0.013511 8.17848 7.41007 4.87271 0.012428 0.009426 -0.006981 2.02785 8.04278 9.15371 0.003391 0.007189 0.007891 5.93403 10.55092 9.39245 0.006136 0.000800 0.004501 6.19880 1.44950 3.14536 0.003598 0.001501 0.013634 10.52546 5.62302 9.00549 -0.005728 0.010547 0.002281 13.05958 4.86485 5.21156 -0.014161 0.005839 0.001225 8.77525 10.83609 6.93112 0.000814 -0.002159 0.011678 10.24246 9.63761 2.71370 -0.003045 0.004113 0.012662 1.35307 9.87212 11.91769 -0.004102 -0.005036 -0.005573 1.03588 5.22822 0.47028 -0.002759 -0.001991 0.002868 5.23107 10.31307 2.41305 0.004436 0.000344 -0.002642 5.38686 11.56743 4.55162 0.006439 0.007648 0.000541 2.21065 9.15802 6.18478 -0.015406 -0.008935 0.002389 2.06543 7.89136 4.04719 -0.009801 -0.007898 -0.004134 6.49107 11.49403 6.69387 0.003222 0.002191 0.005100 7.52093 0.08151 7.70633 -0.005015 -0.006883 -0.007331 3.61564 1.72354 8.50356 -0.006105 -0.000679 -0.003362 2.57981 13.08069 7.49638 -0.003270 0.004106 0.009557 5.37382 6.17679 9.69281 -0.005071 0.003446 -0.006267 8.93538 3.27477 11.85986 0.005988 0.004757 0.016815 10.28301 7.66044 0.78369 0.005542 0.002736 0.013283 12.03947 9.38759 0.84450 0.003253 0.001894 0.006262 10.16042 11.43564 11.03150 -0.001820 -0.002372 -0.007700 8.41084 9.69944 10.93383 0.003912 -0.002603 0.002532 1.25334 11.79059 0.10279 0.004132 0.003201 0.007292 1.81453 12.47147 2.42677 0.003857 0.002078 0.002716 11.07982 13.00211 3.24952 0.000234 0.002517 -0.001650 10.52152 12.21972 0.97453 0.004489 0.002693 -0.002331 1.48469 1.82480 7.61282 0.004942 -0.000965 -0.002527 10.92113 12.16031 7.70229 0.000505 0.005897 0.004897 9.80849 1.10345 11.93894 0.000782 -0.000294 0.006389 9.16398 1.87933 0.71216 -0.006607 -0.003681 0.005236 13.28772 2.66740 1.64460 0.002876 -0.001771 0.000148 0.48760 1.84367 12.88569 -0.005220 -0.002186 -0.000305 8.97511 4.04687 1.18121 -0.002986 -0.001808 -0.000737 7.05227 5.21712 2.22610 -0.001020 -0.002639 -0.006979 8.49429 4.11790 6.12452 0.000404 0.001033 -0.008122 10.40346 2.88941 5.06985 -0.000469 0.000891 0.005368 7.26368 9.06159 7.22470 0.004081 -0.005163 -0.006131 3.14354 6.11469 7.15645 -0.011226 -0.002353 0.000043 1.12911 10.08428 9.28366 -0.006891 -0.004264 0.001531 13.43078 12.07531 9.93966 -0.007931 -0.007460 -0.004217 3.58679 0.33797 11.54591 0.009640 -0.006515 0.006331 4.76117 11.62104 11.03990 -0.004325 -0.002505 0.004944 13.23805 3.35919 11.22494 -0.000080 -0.006532 0.001532 11.51542 3.40889 9.42889 -0.001096 -0.001933 0.006414 1.17807 4.98088 6.91806 0.000708 -0.003070 -0.006597 2.91625 4.38423 8.57548 -0.009537 0.001127 -0.002714 11.82721 7.24459 3.71703 0.000338 -0.002225 -0.005239 9.73827 8.38399 8.21574 0.001197 -0.008292 0.010197 7.79950 10.58807 2.45006 -0.007460 -0.003743 -0.008446 6.36819 12.48189 1.72829 -0.002946 0.001817 -0.000473 7.84595 1.44391 5.00318 0.005249 0.011452 0.009969 9.29187 12.94577 5.73111 -0.003235 0.006048 -0.002627 4.00095 2.69943 3.03628 -0.004277 0.009865 -0.009856 2.82599 3.44078 0.95667 -0.001771 0.001837 -0.008127 5.87903 1.53178 12.04952 -0.002865 -0.002738 -0.002689 7.07088 0.86442 0.62434 0.005865 0.000199 -0.000698 11.27540 6.59494 10.34285 -0.009685 0.002265 -0.006235 3.75325 2.86087 12.19604 -0.001032 -0.002756 -0.002198 ----------------------------------------------------------------------------------- total drift: -0.019855 -0.023169 0.034841 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4173975186 eV energy without entropy= -1428.4657091613 energy(sigma->0) = -1428.43350140 d Force = 0.1885286E-03[-0.476E-05, 0.382E-03] d Energy = 0.2387374E-03-0.502E-04 d Force = 0.3809977E+01[ 0.381E+01, 0.381E+01] d Ewald = 0.3809977E+01 0.505E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2891764E-03 (-0.1167035E-01) number of electron 692.0000026 magnetization augmentation part 29.5203993 magnetization free energy = -0.142841768705E+04 energy without entropy= -0.142846589526E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2004147E-03 (-0.2519882E-03) number of electron 692.0000026 magnetization augmentation part 29.5206371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9286 0.9286 free energy = -0.142841788747E+04 energy without entropy= -0.142846611939E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1356592E-04 (-0.6341136E-05) number of electron 692.0000026 magnetization augmentation part 29.5204265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4764 0.9730 1.9797 free energy = -0.142841787390E+04 energy without entropy= -0.142846607486E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 4) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.2960587E-07 (-0.3653041E-05) number of electron 692.0000026 magnetization augmentation part 29.5204265 magnetization free energy = -0.142841787387E+04 energy without entropy= -0.142846604150E+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 -55.1900 3 -55.2105 4 -57.1289 5 -55.0501 6 -55.2569 7 -55.2712 8 -55.1554 9 -57.1949 10 -57.2189 11 -55.3066 12 -54.3907 13 -54.2729 14 -55.8208 15 -54.3250 16 -54.4406 17 -55.6325 18 -54.2160 19 -54.3140 20 -55.3540 21 -54.3694 22 -54.2071 23 -57.3775 24 -55.4891 25 -55.4855 26 -57.4237 27 -55.3885 28 -55.4960 29 -55.4608 30 -55.3082 31 -57.3564 32 -57.4025 33 -55.2705 34 -54.0733 35 -54.0292 36 -55.3861 37 -53.8337 38 -54.1011 39 -55.5315 40 -54.0987 41 -54.2665 42 -55.2150 43 -54.2283 44 -54.0865 45 -57.2676 46 -55.2929 47 -55.3725 48 -57.2597 49 -55.2396 50 -55.4475 51 -55.2140 52 -55.1608 53 -56.9038 54 -57.4556 55 -55.3304 56 -54.1623 57 -54.2516 58 -55.6567 59 -54.1354 60 -54.2305 61 -55.9388 62 -54.3420 63 -54.5195 64 -55.3613 65 -54.6300 66 -54.4726 67 -57.1762 68 -55.3473 69 -55.3520 70 -57.2423 71 -55.1933 72 -55.2963 73 -55.3386 74 -55.2702 75 -57.2837 76 -57.1333 77 -55.2660 78 -54.1291 79 -54.1823 80 -55.7067 81 -54.0932 82 -54.1484 83 -56.4073 84 -54.9766 85 -54.9717 86 -55.9902 87 -55.1414 88 -54.5788 89 -57.8280 90 -55.5577 91 -55.5625 92 -57.6716 93 -55.3687 94 -55.3973 95 -55.3797 96 -55.3615 97 -57.3078 98 -57.2497 99 -55.4007 100 -54.5000 101 -54.3869 102 -55.8148 103 -54.2662 104 -54.4775 105 -55.4146 106 -53.7429 107 -53.8084 108 -53.6095 109 -53.9395 110 -54.0046 111 -70.2314 112 -70.5689 113 -70.8643 114 -70.8226 115 -70.6497 116 -70.5288 117 -70.5545 118 -70.6533 119 -71.1399 120 -70.7572 121 -77.2253 122 -75.8015 123 -75.7738 124 -75.8999 125 -75.9597 126 -76.8165 127 -76.0538 128 -76.1483 129 -76.1036 130 -76.1094 131 -77.2634 132 -76.0494 133 -75.8959 134 -75.4889 135 -75.7133 136 -77.1646 137 -75.8080 138 -75.9820 139 -75.9728 140 -75.8440 141 -77.0861 142 -76.6573 143 -76.3967 144 -76.0271 145 -75.9423 146 -37.9157 147 -38.0671 148 -37.5808 149 -37.5898 150 -37.7125 151 -37.7235 152 -37.4496 153 -37.4637 154 -37.7133 155 -37.6165 156 -38.3677 157 -38.1719 158 -37.2395 159 -37.3741 160 -36.9154 161 -37.2395 162 -37.2929 163 -37.3804 164 -37.5388 165 -37.3992 166 -38.2450 167 -38.0772 168 -37.2085 169 -37.6804 170 -37.3701 171 -37.3957 172 -37.5799 173 -37.6851 174 -37.9962 175 -37.8288 176 -38.1354 177 -38.2235 178 -37.2331 179 -37.6418 180 -37.3328 181 -37.1608 182 -37.8292 183 -38.0647 184 -38.1458 185 -37.7040 186 -38.2868 187 -38.3265 188 -37.6641 189 -37.7071 190 -37.5589 191 -37.7750 192 -36.8361 193 -37.0008 194 -37.2998 195 -37.5383 196 -39.8149 197 -36.7733 E-fermi : -0.3415 XC(G=0): -7.3929 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9506 2.00000 2 -22.6649 2.00000 3 -22.6397 2.00000 4 -22.5895 2.00000 5 -22.5869 2.00000 6 -22.5329 2.00000 7 -22.5273 2.00000 8 -22.4959 2.00000 9 -22.4182 2.00000 10 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159 -7.4841 2.00000 160 -7.3806 2.00000 161 -7.3465 2.00000 162 -7.3008 2.00000 163 -7.2562 2.00000 164 -7.1713 2.00000 165 -7.1505 2.00000 166 -7.1121 2.00000 167 -7.0956 2.00000 168 -7.0765 2.00000 169 -7.0713 2.00000 170 -7.0573 2.00000 171 -7.0062 2.00000 172 -6.9839 2.00000 173 -6.9718 2.00000 174 -6.9592 2.00000 175 -6.9189 2.00000 176 -6.8880 2.00000 177 -6.8668 2.00000 178 -6.8441 2.00000 179 -6.8089 2.00000 180 -6.7766 2.00000 181 -6.7670 2.00000 182 -6.7505 2.00000 183 -6.7001 2.00000 184 -6.6929 2.00000 185 -6.6421 2.00000 186 -6.6392 2.00000 187 -6.6139 2.00000 188 -6.5926 2.00000 189 -6.5429 2.00000 190 -6.5277 2.00000 191 -6.4753 2.00000 192 -6.4313 2.00000 193 -6.4123 2.00000 194 -6.3927 2.00000 195 -6.3526 2.00000 196 -6.3331 2.00000 197 -6.3292 2.00000 198 -6.3110 2.00000 199 -6.2904 2.00000 200 -6.2441 2.00000 201 -6.2255 2.00000 202 -6.1817 2.00000 203 -6.1484 2.00000 204 -6.1335 2.00000 205 -6.1024 2.00000 206 -6.0758 2.00000 207 -6.0659 2.00000 208 -6.0531 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 -3834.58839 -7.16637 -2993.23338 -192.60448 2248.99466 1108.57174 Hartree 5968.31344 9599.31848 6498.50062 -319.88696 1145.95517 199.78094 E(xc) -2773.00827 -2775.11704 -2772.65343 1.02373 5.77849 4.87073 Local -10771.22457-18325.75991-12200.99351 540.11629 -3323.67303 -1228.91562 n-local -1260.50891 -1259.27835 -1258.49805 -8.07253 -0.10967 -5.14346 augment 137.00019 139.28065 140.77983 -0.39689 2.29704 0.24007 Kinetic 11611.38647 11711.33647 11665.12473 -18.96184 -80.25484 -74.98174 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.8125080 -12.5685157 -16.1556478 1.2173100 -1.0121862 4.4226679 in kB -11.7337894 -8.2793684 -10.6423514 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000476 1 .order -0.000430 -0.000557 -0.000302 (g-gl).g = 0.240E-02 g.g = 0.233E-02 gl.gl = 0.281E-02 g(Force) = 0.233E-02 g(Stress)= 0.000E+00 ortho =-0.200E-04 gamma = 0.85352 trial = 0.24097 opt step = 0.35094 (harmonic = 0.52739) maximal distance =0.00157928 next E = -1428.417947 (d E = -0.00055) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.9101595E-04 (-0.2442476E-02) number of electron 692.0000025 magnetization augmentation part 29.5200495 magnetization free energy = -0.142841796492E+04 energy without entropy= -0.142846606740E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.4245715E-04 (-0.5347849E-04) number of electron 692.0000025 magnetization augmentation part 29.5201793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9279 0.9279 free energy = -0.142841800738E+04 energy without entropy= -0.142846611934E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 3) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.3096960E-05 (-0.1113890E-05) number of electron 692.0000025 magnetization augmentation part 29.5201793 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 -3835.37786 -8.37529 -2992.58819 -192.50980 2248.78952 1108.19982 Hartree 5967.55847 9598.36670 6498.89808 -319.89648 1145.95253 199.59272 E(xc) -2772.99402 -2775.10417 -2772.63760 1.02451 5.77784 4.87030 Local -10769.69231-18323.62834-12202.01874 540.04161 -3323.50458 -1228.38023 n-local -1260.48661 -1259.25802 -1258.47852 -8.07315 -0.10939 -5.14055 augment 137.00341 139.28617 140.78268 -0.39727 2.29763 0.24030 Kinetic 11611.26893 11711.27899 11664.97954 -18.98281 -80.23041 -74.97997 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.9024445 -12.6164140 -16.2451995 1.2065994 -1.0268626 4.4023871 in kB -11.7930341 -8.3109209 -10.7013426 0.7948338 -0.6764342 2.9000230 external PRESSURE = -10.2684325 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.475E+02 -.145E+02 -.762E+02 0.511E+02 0.157E+02 0.784E+02 -.355E+01 -.113E+01 -.225E+01 0.144E-02 -.262E-03 -.120E-02 -.549E+02 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0.009664 9.29168 12.94735 5.73161 -0.005820 0.001675 -0.009317 4.00048 2.70069 3.03596 -0.002826 0.009094 -0.009876 2.82540 3.44154 0.95613 0.000704 0.000096 -0.007837 5.87834 1.53169 12.04920 -0.000384 -0.004463 -0.004980 7.07058 0.86526 0.62436 0.002601 0.001710 0.000345 11.27485 6.59473 10.34263 -0.005353 0.002501 -0.002287 3.75239 2.86072 12.19554 0.002568 -0.004179 0.002736 ----------------------------------------------------------------------------------- total drift: -0.029534 -0.023307 0.043010 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4180042792 eV energy without entropy= -1428.4660928747 energy(sigma->0) = -1428.43403381 d Force = 0.1227160E-03[ 0.107E-03, 0.138E-03] d Energy = 0.1304057E-03-0.769E-05 d Force = 0.1353206E+01[ 0.135E+01, 0.135E+01] d Ewald = 0.1353206E+01 0.213E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5246797E-04 (-0.9618221E-02) number of electron 692.0000024 magnetization augmentation part 29.5193354 magnetization free energy = -0.142841795491E+04 energy without entropy= -0.142846592313E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1575528E-03 (-0.2019923E-03) number of electron 692.0000024 magnetization augmentation part 29.5194893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9548 0.9548 free energy = -0.142841811246E+04 energy without entropy= -0.142846607920E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 3) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.1047897E-04 (-0.5269577E-05) number of electron 692.0000024 magnetization augmentation part 29.5193450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5050 0.9817 2.0283 free energy = -0.142841810198E+04 energy without entropy= -0.142846603903E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 4) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.7141352E-07 (-0.2938860E-05) number of electron 692.0000024 magnetization augmentation part 29.5193450 magnetization free energy = -0.142841810191E+04 energy without entropy= -0.142846598478E+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 -55.1903 3 -55.2108 4 -57.1290 5 -55.0505 6 -55.2572 7 -55.2717 8 -55.1560 9 -57.1948 10 -57.2178 11 -55.3087 12 -54.3928 13 -54.2749 14 -55.8224 15 -54.3281 16 -54.4430 17 -55.6331 18 -54.2160 19 -54.3147 20 -55.3550 21 -54.3703 22 -54.2071 23 -57.3762 24 -55.4881 25 -55.4847 26 -57.4237 27 -55.3879 28 -55.4950 29 -55.4600 30 -55.3077 31 -57.3569 32 -57.4018 33 -55.2707 34 -54.0734 35 -54.0292 36 -55.3858 37 -53.8342 38 -54.1015 39 -55.5307 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6.73041 7.17656 -0.014136 0.001303 0.007514 3.16580 8.44507 8.94581 0.006769 -0.006161 -0.007922 5.12347 9.70652 9.05411 0.013476 -0.002376 -0.013289 3.06250 10.73160 10.02409 0.002088 -0.010000 -0.004301 1.69994 10.88448 9.74670 0.001985 -0.004796 -0.002841 1.02867 12.05072 10.10084 0.001601 -0.016770 -0.002829 1.73235 13.12750 10.64567 -0.003550 -0.000288 -0.002273 3.06196 12.93515 11.03253 0.009722 -0.012111 0.005490 3.72139 11.73931 10.74957 -0.006030 0.009460 0.006084 1.49865 3.63456 10.05729 -0.000899 0.003231 0.001436 0.09764 3.06000 10.21522 0.007733 -0.009780 -0.009358 12.57229 3.57869 9.22687 -0.004194 -0.008832 0.011866 12.96955 4.27897 8.14020 0.010958 -0.010901 0.013795 0.90659 4.50636 7.86120 0.015188 -0.005124 0.003396 1.86419 4.16953 8.75548 -0.017556 -0.003993 -0.016088 11.07772 5.82847 7.92613 -0.008304 0.012568 -0.008297 10.87378 6.95509 7.01269 0.006881 -0.012526 -0.012919 11.51940 6.66912 5.80026 -0.019721 0.007700 0.012470 12.30498 5.42464 5.98667 -0.004576 0.007705 -0.005005 11.39429 7.49393 4.68608 0.008972 0.000054 -0.042344 10.63559 8.63925 4.90098 -0.012509 0.006814 0.020429 10.11344 8.97249 6.15328 -0.000505 0.005189 -0.029488 10.19095 8.13710 7.25447 -0.020169 0.019097 0.027520 9.33412 10.21834 6.02732 0.007920 -0.019280 0.006549 10.10091 9.62033 3.92168 0.000945 -0.003122 0.002980 8.61348 11.64478 4.14470 0.007017 0.016504 0.013323 7.81813 11.52902 3.00094 0.008183 -0.007529 0.006064 7.02270 12.59805 2.58965 0.014043 0.003916 0.027906 7.02654 0.38053 3.33810 -0.006709 0.006330 -0.004998 7.86452 0.50889 4.45061 -0.001519 -0.004012 0.002978 8.66062 12.85434 4.84992 -0.008048 0.003350 -0.006560 5.57858 1.73158 1.94166 -0.010067 0.001958 0.005086 4.38737 2.45433 2.04604 0.005167 0.005764 -0.007957 3.74543 2.86093 0.87930 0.004668 -0.001092 0.002993 4.27247 2.53892 13.09531 -0.015753 0.004438 0.000933 5.45915 1.81009 13.01592 -0.026191 0.016697 0.011187 6.13198 1.41338 0.69970 0.008421 0.001331 -0.012003 12.05674 6.84795 10.95446 -0.004354 -0.007685 -0.000047 3.40193 8.44345 1.83191 -0.000967 0.003885 0.009392 6.19092 2.13907 8.82794 0.009816 -0.005072 0.004981 8.39594 7.41460 12.38010 -0.003873 0.006810 -0.010889 13.39225 12.95068 4.39479 0.004682 0.001279 0.007509 12.27968 1.04795 10.90261 0.025460 -0.001115 -0.009980 6.71464 5.60005 4.88773 -0.031069 -0.006281 0.001457 3.76707 9.60914 9.48989 0.005344 0.000756 0.001458 12.04495 4.99272 7.33089 0.010062 0.003441 -0.011267 9.30990 10.52988 4.66486 0.001187 -0.015852 0.001956 3.78095 11.02975 6.72050 -0.003569 -0.009380 -0.011336 12.16207 4.83703 12.12415 -0.005003 -0.000074 -0.004913 12.53687 8.94472 10.06803 -0.002400 -0.008041 -0.000808 3.09087 6.19589 2.44248 0.002685 0.007981 -0.002547 3.32779 10.44616 0.60327 0.001566 -0.021167 0.000311 12.26578 11.42839 12.63488 0.002477 -0.002300 0.001790 7.75289 1.02598 10.18546 -0.005689 0.004251 0.004285 4.80224 3.81681 7.97463 -0.000176 0.002897 -0.007318 9.75821 5.71401 13.28767 0.008517 0.001358 0.016524 6.48809 8.39909 11.40978 -0.002636 0.002906 0.009729 10.93944 2.75604 2.61521 0.012103 -0.005114 0.000645 11.94652 11.22281 5.04529 0.003892 -0.001238 -0.000935 1.51306 1.26927 4.58290 0.023144 0.015360 -0.013210 10.33978 13.25798 10.29797 0.007313 0.006973 -0.003110 2.26373 3.71254 11.02533 -0.007322 -0.003331 -0.005881 1.22994 1.00993 10.85162 -0.002877 -0.006743 -0.006123 4.70641 4.39363 5.10790 0.013066 0.017720 -0.001678 8.17814 7.41001 4.87174 -0.004715 0.003383 0.001817 2.02735 8.04176 9.15517 0.005408 0.008159 0.006386 5.93353 10.54992 9.39194 -0.009843 -0.011747 0.001707 6.19841 1.45116 3.14551 0.001975 -0.000883 0.001133 10.52513 5.62182 9.00513 -0.004564 0.005861 0.007679 13.05859 4.86367 5.21064 -0.003091 -0.005863 -0.002318 8.77577 10.83536 6.93143 0.001772 0.000372 0.004853 10.24233 9.63796 2.71381 -0.001592 0.004436 0.006289 1.35272 9.87155 11.91736 0.000876 0.014472 -0.009261 1.03546 5.22768 0.47091 -0.004653 -0.018208 0.010881 5.23165 10.31340 2.41291 -0.005075 -0.005119 0.009135 5.38653 11.56675 4.55212 -0.004437 -0.001823 0.002688 2.20892 9.15662 6.18398 -0.000358 0.000304 -0.009321 2.06431 7.89094 4.04571 -0.001621 -0.000267 -0.001154 6.49043 11.49337 6.69390 0.014876 -0.010815 -0.000104 7.52172 0.07968 7.70542 -0.020324 -0.002226 -0.005579 3.61561 1.72341 8.50370 -0.002944 -0.001030 -0.004270 2.57956 13.08067 7.49741 -0.004646 0.000899 0.008508 5.37418 6.17766 9.69241 0.007633 -0.002159 0.003886 8.93545 3.27549 11.86186 -0.013691 0.010726 0.003322 10.28314 7.66252 0.78518 0.003972 -0.001157 0.013761 12.04079 9.38821 0.84434 0.003890 0.004093 0.007567 10.16222 11.43544 11.02988 -0.003083 0.002357 -0.009631 8.41170 9.70079 10.93305 0.005746 -0.008358 0.007651 1.25464 11.79131 0.10301 0.005498 0.002408 0.007726 1.81558 12.47117 2.42726 0.003980 0.003106 0.003066 11.08058 13.00215 3.24925 -0.005268 0.005472 0.004545 10.52297 12.22059 0.97408 -0.000528 0.001558 -0.003835 1.48603 1.82420 7.61318 0.007804 0.002137 -0.001029 10.92100 12.16104 7.70230 -0.001184 0.003709 0.002344 9.80845 1.10238 11.93927 -0.006676 -0.001521 0.001519 9.16383 1.87874 0.71253 -0.001594 -0.003498 0.005478 13.28806 2.66699 1.64442 0.002503 -0.001956 0.000838 0.48760 1.84289 12.88569 0.000812 -0.001574 -0.003038 8.97549 4.04661 1.18083 -0.004376 -0.002582 0.003970 7.05201 5.21621 2.22495 -0.002758 -0.000452 -0.006554 8.49389 4.11767 6.12421 0.000350 0.002328 -0.009220 10.40367 2.89012 5.06991 -0.005742 0.003123 -0.000661 7.26355 9.06086 7.22410 -0.004132 -0.006164 -0.002366 3.14213 6.11430 7.15555 0.005572 0.004736 -0.001794 1.12918 10.08379 9.28348 -0.003304 0.003973 0.007195 13.43041 12.07455 9.93965 -0.004212 -0.002802 -0.002305 3.58655 0.33741 11.54664 0.010086 -0.006183 0.005727 4.76150 11.62132 11.04182 -0.014613 -0.007712 -0.001898 13.23960 3.35919 11.22562 -0.000865 -0.007247 0.001026 11.51616 3.40867 9.43048 -0.000044 0.000821 0.002796 1.17800 4.97970 6.91741 -0.000293 -0.003389 -0.007274 2.91622 4.38469 8.57480 0.006593 0.004137 -0.005778 11.82694 7.24399 3.71624 -0.007377 0.001546 0.013975 9.73886 8.38299 8.21640 0.009800 -0.010663 -0.016081 7.79824 10.58909 2.45021 -0.004217 -0.001906 -0.004753 6.36745 12.48285 1.72824 -0.008642 -0.001231 -0.008553 7.84544 1.44551 5.00297 0.006368 0.007831 0.009597 9.29156 12.94834 5.73192 -0.007669 -0.001305 -0.013597 4.00018 2.70148 3.03576 -0.001946 0.008295 -0.009818 2.82504 3.44201 0.95578 0.002094 -0.001097 -0.007522 5.87791 1.53164 12.04900 0.001195 -0.005533 -0.006168 7.07039 0.86578 0.62437 -0.000086 0.002767 0.001110 11.27450 6.59459 10.34249 -0.002731 0.002690 0.000228 3.75185 2.86063 12.19522 0.004860 -0.005066 0.005967 ----------------------------------------------------------------------------------- total drift: -0.016115 -0.025823 0.031265 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4181019106 eV energy without entropy= -1428.4659847789 energy(sigma->0) = -1428.43406287 d Force = 0.8460316E-04[-0.456E-04, 0.215E-03] d Energy = 0.9763141E-04-0.130E-04 d Force = 0.2705861E+01[ 0.271E+01, 0.271E+01] d Ewald = 0.2705861E+01-0.193E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2262747E-03 (-0.1164590E-01) number of electron 692.0000023 magnetization augmentation part 29.5185426 magnetization free energy = -0.142841832826E+04 energy without entropy= -0.142846621865E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1958409E-03 (-0.2459844E-03) number of electron 692.0000023 magnetization augmentation part 29.5185620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9466 0.9466 free energy = -0.142841852410E+04 energy without entropy= -0.142846644705E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 3) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1274545E-04 (-0.5694371E-05) number of electron 692.0000023 magnetization augmentation part 29.5185418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5043 0.9742 2.0345 free energy = -0.142841851135E+04 energy without entropy= -0.142846641659E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 4) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.5376132E-06 (-0.3414617E-05) number of electron 692.0000023 magnetization augmentation part 29.5185418 magnetization free energy = -0.142841851189E+04 energy without entropy= -0.142846639603E+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 -55.1905 3 -55.2110 4 -57.1295 5 -55.0509 6 -55.2573 7 -55.2719 8 -55.1565 9 -57.1946 10 -57.2177 11 -55.3098 12 -54.3938 13 -54.2755 14 -55.8233 15 -54.3292 16 -54.4440 17 -55.6333 18 -54.2159 19 -54.3150 20 -55.3557 21 -54.3706 22 -54.2072 23 -57.3758 24 -55.4879 25 -55.4845 26 -57.4235 27 -55.3878 28 -55.4946 29 -55.4599 30 -55.3078 31 -57.3570 32 -57.4017 33 -55.2711 34 -54.0737 35 -54.0295 36 -55.3861 37 -53.8347 38 -54.1019 39 -55.5306 40 -54.0979 41 -54.2659 42 -55.2140 43 -54.2275 44 -54.0855 45 -57.2674 46 -55.2931 47 -55.3724 48 -57.2599 49 -55.2401 50 -55.4478 51 -55.2145 52 -55.1609 53 -56.9038 54 -57.4564 55 -55.3303 56 -54.1616 57 -54.2516 58 -55.6570 59 -54.1354 60 -54.2304 61 -55.9387 62 -54.3412 63 -54.5194 64 -55.3615 65 -54.6297 66 -54.4722 67 -57.1757 68 -55.3480 69 -55.3525 70 -57.2420 71 -55.1939 72 -55.2965 73 -55.3395 74 -55.2717 75 -57.2851 76 -57.1324 77 -55.2686 78 -54.1315 79 -54.1842 80 -55.7084 81 -54.0944 82 -54.1509 83 -56.4086 84 -54.9778 85 -54.9731 86 -55.9923 87 -55.1435 88 -54.5802 89 -57.8287 90 -55.5577 91 -55.5626 92 -57.6740 93 -55.3691 94 -55.3975 95 -55.3797 96 -55.3615 97 -57.3058 98 -57.2495 99 -55.4014 100 -54.5001 101 -54.3866 102 -55.8138 103 -54.2651 104 -54.4780 105 -55.4131 106 -53.7423 107 -53.8079 108 -53.6084 109 -53.9387 110 -54.0040 111 -70.2316 112 -70.5655 113 -70.8643 114 -70.8220 115 -70.6472 116 -70.5287 117 -70.5554 118 -70.6554 119 -71.1425 120 -70.7572 121 -77.2247 122 -75.8014 123 -75.7744 124 -75.8995 125 -75.9584 126 -76.8156 127 -76.0514 128 -76.1468 129 -76.1047 130 -76.1088 131 -77.2648 132 -76.0505 133 -75.8970 134 -75.4888 135 -75.7149 136 -77.1653 137 -75.8075 138 -75.9796 139 -75.9734 140 -75.8422 141 -77.0837 142 -76.6563 143 -76.4006 144 -76.0233 145 -75.9419 146 -37.9176 147 -38.0699 148 -37.5801 149 -37.5900 150 -37.7127 151 -37.7239 152 -37.4508 153 -37.4622 154 -37.7133 155 -37.6154 156 -38.3641 157 -38.1672 158 -37.2386 159 -37.3734 160 -36.9171 161 -37.2385 162 -37.2926 163 -37.3808 164 -37.5386 165 -37.3977 166 -38.2455 167 -38.0779 168 -37.2084 169 -37.6788 170 -37.3702 171 -37.3970 172 -37.5787 173 -37.6856 174 -37.9963 175 -37.8275 176 -38.1337 177 -38.2216 178 -37.2329 179 -37.6420 180 -37.3337 181 -37.1603 182 -37.8291 183 -38.0653 184 -38.1474 185 -37.7080 186 -38.2853 187 -38.3227 188 -37.6621 189 -37.7060 190 -37.5559 191 -37.7717 192 -36.8347 193 -36.9996 194 -37.2982 195 -37.5358 196 -39.8138 197 -36.7710 E-fermi : -0.3404 XC(G=0): -7.3932 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9507 2.00000 2 -22.6635 2.00000 3 -22.6371 2.00000 4 -22.5929 2.00000 5 -22.5855 2.00000 6 -22.5351 2.00000 7 -22.5233 2.00000 8 -22.4949 2.00000 9 -22.4208 2.00000 10 -22.4005 2.00000 11 -22.3587 2.00000 12 -22.3484 2.00000 13 -22.3099 2.00000 14 -22.2434 2.00000 15 -22.1820 2.00000 16 -22.0569 2.00000 17 -22.0438 2.00000 18 -21.9334 2.00000 19 -21.8874 2.00000 20 -21.8468 2.00000 21 -21.8380 2.00000 22 -21.8144 2.00000 23 -21.7581 2.00000 24 -21.6986 2.00000 25 -21.4504 2.00000 26 -20.2464 2.00000 27 -19.9160 2.00000 28 -19.8500 2.00000 29 -19.8388 2.00000 30 -19.7348 2.00000 31 -19.6971 2.00000 32 -19.6817 2.00000 33 -19.6631 2.00000 34 -19.6182 2.00000 35 -19.3390 2.00000 36 -18.1251 2.00000 37 -18.0584 2.00000 38 -17.9300 2.00000 39 -17.8934 2.00000 40 -17.7053 2.00000 41 -17.2439 2.00000 42 -17.0916 2.00000 43 -17.0746 2.00000 44 -16.9326 2.00000 45 -16.8593 2.00000 46 -16.8030 2.00000 47 -16.7255 2.00000 48 -16.6463 2.00000 49 -16.5474 2.00000 50 -16.3565 2.00000 51 -15.9788 2.00000 52 -15.9096 2.00000 53 -15.8190 2.00000 54 -15.7080 2.00000 55 -15.5751 2.00000 56 -15.3200 2.00000 57 -15.2356 2.00000 58 -15.2083 2.00000 59 -15.0303 2.00000 60 -14.9635 2.00000 61 -14.9468 2.00000 62 -14.7380 2.00000 63 -14.7061 2.00000 64 -14.6771 2.00000 65 -14.3795 2.00000 66 -14.2957 2.00000 67 -14.2507 2.00000 68 -14.1836 2.00000 69 -14.1522 2.00000 70 -14.1315 2.00000 71 -14.0433 2.00000 72 -13.9878 2.00000 73 -13.9426 2.00000 74 -13.9322 2.00000 75 -13.8817 2.00000 76 -13.8224 2.00000 77 -13.6635 2.00000 78 -13.5971 2.00000 79 -13.4426 2.00000 80 -13.3334 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-0.002920 8.77601 10.83507 6.93160 0.006048 -0.003615 -0.002005 10.24227 9.63815 2.71391 0.000287 0.003364 0.000650 1.35258 9.87144 11.91714 0.002289 0.006321 -0.004314 1.03524 5.22729 0.47126 -0.004317 -0.011723 0.007971 5.23184 10.31349 2.41294 -0.007810 -0.006736 0.013028 5.38636 11.56646 4.55234 -0.002925 0.000547 0.003539 2.20821 9.15605 6.18358 0.000084 0.001985 -0.007418 2.06384 7.89077 4.04509 0.002201 0.003544 0.000934 6.49030 11.49301 6.69392 0.013238 -0.008599 0.001007 7.52185 0.07891 7.70500 -0.017633 -0.000161 -0.004210 3.61557 1.72335 8.50371 -0.000315 -0.002976 -0.005518 2.57941 13.08067 7.49791 0.000826 0.001041 0.008449 5.37439 6.17799 9.69229 0.008076 0.000014 0.005187 8.93535 3.27588 11.86270 -0.013956 0.006907 0.002080 10.28323 7.66336 0.78591 0.003405 0.002248 0.009123 12.04137 9.38851 0.84434 -0.000328 0.004916 0.003843 10.16293 11.43539 11.02913 -0.002948 0.001551 -0.007901 8.41210 9.70126 10.93280 0.007354 -0.009574 0.009415 1.25522 11.79163 0.10317 0.007936 0.000937 0.004369 1.81604 12.47107 2.42749 0.005478 0.003433 0.002788 11.08084 13.00221 3.24918 -0.001449 0.004523 0.001805 10.52355 12.22096 0.97386 0.001130 0.001551 -0.003072 1.48664 1.82398 7.61332 0.004116 -0.000002 0.000544 10.92094 12.16137 7.70232 0.000493 0.004668 0.001112 9.80837 1.10193 11.93941 -0.006608 -0.000516 0.002199 9.16375 1.87847 0.71273 -0.000454 -0.003638 0.005516 13.28822 2.66681 1.64436 0.002394 -0.002009 0.001425 0.48761 1.84255 12.88567 -0.000316 -0.001067 -0.002840 8.97561 4.04648 1.18072 -0.004346 -0.002702 0.002291 7.05189 5.21583 2.22443 -0.002168 -0.000493 -0.005183 8.49373 4.11759 6.12400 0.000490 0.002748 -0.009495 10.40370 2.89043 5.06992 -0.004404 0.001757 -0.000371 7.26346 9.06050 7.22383 -0.006542 -0.005040 -0.000056 3.14160 6.11418 7.15517 0.007918 0.004695 -0.002417 1.12918 10.08363 9.28348 -0.002609 0.005264 0.008221 13.43022 12.07421 9.93962 -0.000734 -0.001595 -0.001429 3.58654 0.33712 11.54698 0.009532 -0.007128 0.004956 4.76150 11.62137 11.04259 -0.016120 -0.009508 -0.003611 13.24022 3.35912 11.22591 0.000085 -0.007741 -0.001759 11.51646 3.40859 9.43116 -0.001331 0.001464 0.002140 1.17798 4.97918 6.91708 -0.000913 -0.004441 -0.005929 2.91627 4.38492 8.57447 0.006898 0.003756 -0.006110 11.82676 7.24376 3.71604 -0.004360 0.000023 0.007232 9.73918 8.38249 8.21652 0.006285 -0.006924 -0.012723 7.79769 10.58949 2.45023 -0.002370 -0.000799 -0.002419 6.36707 12.48323 1.72814 -0.003413 -0.001354 -0.001801 7.84529 1.44623 5.00298 0.006802 0.002803 0.007499 9.29137 12.94938 5.73213 -0.008445 -0.003709 -0.016153 3.99985 2.70239 3.03546 -0.000764 0.007569 -0.010002 2.82467 3.44251 0.95535 0.003971 -0.002398 -0.006201 5.87746 1.53152 12.04873 -0.001655 -0.003592 -0.000361 7.07019 0.86635 0.62439 -0.000682 0.002788 0.000513 11.27411 6.59447 10.34235 -0.000986 0.001814 0.002143 3.75132 2.86049 12.19494 0.004173 -0.004347 0.005732 ----------------------------------------------------------------------------------- total drift: -0.022246 -0.029098 0.027429 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4185118897 eV energy without entropy= -1428.4663960296 energy(sigma->0) = -1428.43447327 d Force = 0.3662297E-03[ 0.283E-03, 0.450E-03] d Energy = 0.4099791E-03-0.437E-04 d Force = 0.2569842E+01[ 0.257E+01, 0.257E+01] d Ewald = 0.2569841E+01 0.645E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000410 1 .order -0.000366 -0.000450 -0.000283 (g-gl).g = 0.287E-02 g.g = 0.264E-02 gl.gl = 0.233E-02 g(Force) = 0.264E-02 g(Stress)= 0.000E+00 ortho =-0.208E-03 gamma = 1.23101 trial = 0.18872 opt step = 0.28373 (harmonic = 0.50829) maximal distance =0.00155391 next E = -1428.418589 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.9935103E-04 (-0.2967609E-02) number of electron 692.0000022 magnetization augmentation part 29.5181071 magnetization free energy = -0.142841861070E+04 energy without entropy= -0.142846650298E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.5045904E-04 (-0.6334193E-04) number of electron 692.0000022 magnetization augmentation part 29.5181447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9487 0.9487 free energy = -0.142841866116E+04 energy without entropy= -0.142846657752E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.3408692E-05 (-0.1270513E-05) number of electron 692.0000022 magnetization augmentation part 29.5181447 magnetization free energy = -0.142841865775E+04 energy without entropy= -0.142846656585E+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 -57.1050 2 -55.1907 3 -55.2109 4 -57.1292 5 -55.0506 6 -55.2576 7 -55.2723 8 -55.1572 9 -57.1949 10 -57.2174 11 -55.3096 12 -54.3937 13 -54.2752 14 -55.8233 15 -54.3296 16 -54.4443 17 -55.6330 18 -54.2156 19 -54.3148 20 -55.3554 21 -54.3702 22 -54.2068 23 -57.3754 24 -55.4877 25 -55.4843 26 -57.4232 27 -55.3877 28 -55.4942 29 -55.4595 30 -55.3078 31 -57.3570 32 -57.4017 33 -55.2710 34 -54.0736 35 -54.0293 36 -55.3861 37 -53.8347 38 -54.1017 39 -55.5307 40 -54.0983 41 -54.2663 42 -55.2141 43 -54.2271 44 -54.0849 45 -57.2672 46 -55.2930 47 -55.3725 48 -57.2598 49 -55.2405 50 -55.4480 51 -55.2145 52 -55.1606 53 -56.9038 54 -57.4564 55 -55.3303 56 -54.1616 57 -54.2516 58 -55.6572 59 -54.1353 60 -54.2303 61 -55.9389 62 -54.3415 63 -54.5196 64 -55.3617 65 -54.6296 66 -54.4722 67 -57.1759 68 -55.3477 69 -55.3522 70 -57.2419 71 -55.1934 72 -55.2962 73 -55.3398 74 -55.2721 75 -57.2857 76 -57.1317 77 -55.2684 78 -54.1313 79 -54.1842 80 -55.7084 81 -54.0942 82 -54.1510 83 -56.4093 84 -54.9779 85 -54.9731 86 -55.9925 87 -55.1443 88 -54.5809 89 -57.8284 90 -55.5573 91 -55.5624 92 -57.6744 93 -55.3695 94 -55.3975 95 -55.3796 96 -55.3613 97 -57.3051 98 -57.2496 99 -55.4008 100 -54.4992 101 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-6.7666 2.00000 182 -6.7504 2.00000 183 -6.6996 2.00000 184 -6.6926 2.00000 185 -6.6418 2.00000 186 -6.6381 2.00000 187 -6.6132 2.00000 188 -6.5917 2.00000 189 -6.5419 2.00000 190 -6.5275 2.00000 191 -6.4740 2.00000 192 -6.4311 2.00000 193 -6.4120 2.00000 194 -6.3914 2.00000 195 -6.3522 2.00000 196 -6.3325 2.00000 197 -6.3284 2.00000 198 -6.3105 2.00000 199 -6.2900 2.00000 200 -6.2435 2.00000 201 -6.2255 2.00000 202 -6.1816 2.00000 203 -6.1477 2.00000 204 -6.1335 2.00000 205 -6.1021 2.00000 206 -6.0751 2.00000 207 -6.0657 2.00000 208 -6.0526 2.00000 209 -6.0042 2.00000 210 -5.9846 2.00000 211 -5.9597 2.00000 212 -5.9486 2.00000 213 -5.9039 2.00000 214 -5.8971 2.00000 215 -5.8687 2.00000 216 -5.8635 2.00000 217 -5.8450 2.00000 218 -5.8194 2.00000 219 -5.8086 2.00000 220 -5.7770 2.00000 221 -5.7524 2.00000 222 -5.7250 2.00000 223 -5.7072 2.00000 224 -5.6630 2.00000 225 -5.6430 2.00000 226 -5.6339 2.00000 227 -5.5910 2.00000 228 -5.5702 2.00000 229 -5.5274 2.00000 230 -5.5028 2.00000 231 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----------------------------------------------------------------------------------------------- 0.834E+01 0.538E+01 0.603E+02 -.112E-11 -.448E-12 0.455E-12 -.838E+01 -.541E+01 -.603E+02 0.107E-01 -.154E-02 -.309E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59176 5.95586 11.87423 0.000623 0.002864 0.001220 0.29140 6.64951 12.46890 -0.004492 0.000678 -0.004355 0.38324 7.92282 11.88857 -0.006433 -0.003494 -0.003428 12.77479 8.03998 10.85613 0.004160 -0.005928 0.012063 1.30998 8.86369 12.32342 -0.010286 -0.025107 -0.001719 2.12388 8.44429 13.36884 0.002779 -0.002245 0.006484 2.04644 7.16075 0.45832 -0.001654 0.000351 -0.000500 1.13318 6.21217 0.01541 -0.005190 0.010772 -0.006235 2.89659 7.12592 1.67496 0.011283 0.016081 0.006689 3.02061 9.27157 0.73970 0.005145 -0.007303 0.011903 3.65942 9.01846 3.10701 -0.018521 -0.028633 -0.035054 4.59403 10.04125 3.25153 -0.003670 -0.009243 0.003130 4.67616 10.74769 4.45216 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13.24054 3.35908 11.22605 0.000654 -0.007999 -0.003085 11.51661 3.40855 9.43150 -0.002130 0.001769 0.001830 1.17796 4.97893 6.91691 -0.001152 -0.005232 -0.005295 2.91629 4.38503 8.57430 0.006931 0.003482 -0.006432 11.82667 7.24364 3.71595 -0.002962 -0.000733 0.003863 9.73935 8.38224 8.21658 0.004481 -0.005038 -0.010968 7.79742 10.58969 2.45024 -0.001522 -0.000546 -0.001489 6.36688 12.48343 1.72809 -0.001078 -0.001363 0.001348 7.84522 1.44660 5.00298 0.007041 0.000378 0.006427 9.29127 12.94990 5.73223 -0.008801 -0.004720 -0.017446 3.99968 2.70285 3.03531 -0.000202 0.007474 -0.010175 2.82448 3.44275 0.95513 0.005071 -0.003013 -0.005681 5.87724 1.53147 12.04860 -0.003121 -0.002612 0.002235 7.07009 0.86665 0.62440 -0.000481 0.002651 0.000119 11.27391 6.59442 10.34227 0.000066 0.001369 0.003193 3.75105 2.86041 12.19480 0.003797 -0.003995 0.005657 ----------------------------------------------------------------------------------- total drift: -0.030407 -0.031496 0.037112 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4186577535 eV energy without entropy= -1428.4665658457 energy(sigma->0) = -1428.43462712 d Force = 0.1358482E-03[ 0.129E-03, 0.142E-03] d Energy = 0.1458638E-03-0.100E-04 d Force = 0.1293623E+01[ 0.129E+01, 0.129E+01] d Ewald = 0.1293623E+01-0.436E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8804091E-05 (-0.1168580E-01) number of electron 692.0000021 magnetization augmentation part 29.5173016 magnetization free energy = -0.142841865236E+04 energy without entropy= -0.142846658402E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1872204E-03 (-0.2396829E-03) number of electron 692.0000021 magnetization augmentation part 29.5172739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9768 0.9768 free energy = -0.142841883958E+04 energy without entropy= -0.142846681120E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 3) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1187091E-04 (-0.5863805E-05) number of electron 692.0000021 magnetization augmentation part 29.5172819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5231 0.9816 2.0645 free energy = -0.142841882771E+04 energy without entropy= -0.142846679699E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.8233910E-06 (-0.3254868E-05) number of electron 692.0000021 magnetization augmentation part 29.5172819 magnetization free energy = -0.142841882853E+04 energy without entropy= -0.142846679513E+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 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-0.003224 0.005386 ----------------------------------------------------------------------------------- total drift: -0.026255 -0.034488 0.023422 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4188285310 eV energy without entropy= -1428.4667951334 energy(sigma->0) = -1428.43481740 d Force = 0.1497121E-03[ 0.407E-04, 0.259E-03] d Energy = 0.1707775E-03-0.211E-04 d Force = 0.2586934E+01[ 0.259E+01, 0.259E+01] d Ewald = 0.2586933E+01 0.629E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2828898E-03 (-0.4265946E-02) number of electron 692.0000021 magnetization augmentation part 29.5175449 magnetization free energy = -0.142841911060E+04 energy without entropy= -0.142846716257E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.8054195E-04 (-0.1032732E-03) number of electron 692.0000021 magnetization augmentation part 29.5174360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9059 0.9059 free energy = -0.142841919114E+04 energy without entropy= -0.142846727867E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 3) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.7805109E-05 (-0.2710780E-05) number of electron 692.0000021 magnetization augmentation part 29.5174360 magnetization free energy = -0.142841918333E+04 energy without entropy= -0.142846729267E+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 -55.2109 4 -57.1291 5 -55.0505 6 -55.2570 7 -55.2718 8 -55.1574 9 -57.1950 10 -57.2175 11 -55.3088 12 -54.3930 13 -54.2740 14 -55.8235 15 -54.3285 16 -54.4435 17 -55.6333 18 -54.2162 19 -54.3151 20 -55.3562 21 -54.3706 22 -54.2074 23 -57.3747 24 -55.4885 25 -55.4850 26 -57.4233 27 -55.3881 28 -55.4949 29 -55.4604 30 -55.3084 31 -57.3565 32 -57.4012 33 -55.2720 34 -54.0743 35 -54.0299 36 -55.3873 37 -53.8359 38 -54.1026 39 -55.5316 40 -54.0987 41 -54.2670 42 -55.2147 43 -54.2276 44 -54.0852 45 -57.2672 46 -55.2934 47 -55.3728 48 -57.2598 49 -55.2408 50 -55.4486 51 -55.2147 52 -55.1612 53 -56.9043 54 -57.4573 55 -55.3308 56 -54.1619 57 -54.2522 58 -55.6575 59 -54.1356 60 -54.2306 61 -55.9388 62 -54.3418 63 -54.5201 64 -55.3622 65 -54.6299 66 -54.4725 67 -57.1753 68 -55.3475 69 -55.3516 70 -57.2426 71 -55.1930 72 -55.2960 73 -55.3399 74 -55.2720 75 -57.2848 76 -57.1304 77 -55.2680 78 -54.1308 79 -54.1839 80 -55.7081 81 -54.0937 82 -54.1507 83 -56.4108 84 -54.9796 85 -54.9737 86 -55.9934 87 -55.1449 88 -54.5818 89 -57.8292 90 -55.5582 91 -55.5638 92 -57.6742 93 -55.3704 94 -55.3981 95 -55.3800 96 -55.3618 97 -57.3054 98 -57.2490 99 -55.4022 100 -54.4998 101 -54.3865 102 -55.8137 103 -54.2656 104 -54.4785 105 -55.4133 106 -53.7424 107 -53.8083 108 -53.6084 109 -53.9387 110 -54.0036 111 -70.2329 112 -70.5676 113 -70.8619 114 -70.8232 115 -70.6493 116 -70.5299 117 -70.5550 118 -70.6530 119 -71.1416 120 -70.7555 121 -77.2257 122 -75.8008 123 -75.7728 124 -75.8999 125 -75.9575 126 -76.8192 127 -76.0500 128 -76.1465 129 -76.1027 130 -76.1077 131 -77.2650 132 -76.0487 133 -75.8960 134 -75.4894 135 -75.7174 136 -77.1638 137 -75.8069 138 -75.9816 139 -75.9738 140 -75.8401 141 -77.0853 142 -76.6577 143 -76.4002 144 -76.0230 145 -75.9408 146 -37.9110 147 -38.0665 148 -37.5784 149 -37.5926 150 -37.7163 151 -37.7222 152 -37.4470 153 -37.4627 154 -37.7126 155 -37.6131 156 -38.3654 157 -38.1691 158 -37.2353 159 -37.3716 160 -36.9171 161 -37.2380 162 -37.2943 163 -37.3808 164 -37.5353 165 -37.3965 166 -38.2458 167 -38.0764 168 -37.2055 169 -37.6793 170 -37.3699 171 -37.3949 172 -37.5809 173 -37.6852 174 -37.9960 175 -37.8300 176 -38.1331 177 -38.2241 178 -37.2326 179 -37.6408 180 -37.3323 181 -37.1610 182 -37.8288 183 -38.0661 184 -38.1495 185 -37.7083 186 -38.2901 187 -38.3255 188 -37.6600 189 -37.6998 190 -37.5535 191 -37.7726 192 -36.8348 193 -37.0001 194 -37.2939 195 -37.5355 196 -39.8138 197 -36.7736 E-fermi : -0.3410 XC(G=0): -7.3934 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9493 2.00000 2 -22.6619 2.00000 3 -22.6373 2.00000 4 -22.5920 2.00000 5 -22.5846 2.00000 6 -22.5322 2.00000 7 -22.5229 2.00000 8 -22.4947 2.00000 9 -22.4190 2.00000 10 -22.3992 2.00000 11 -22.3598 2.00000 12 -22.3518 2.00000 13 -22.3102 2.00000 14 -22.2457 2.00000 15 -22.1817 2.00000 16 -22.0570 2.00000 17 -22.0402 2.00000 18 -21.9344 2.00000 19 -21.8841 2.00000 20 -21.8493 2.00000 21 -21.8386 2.00000 22 -21.8166 2.00000 23 -21.7573 2.00000 24 -21.6974 2.00000 25 -21.4530 2.00000 26 -20.2434 2.00000 27 -19.9130 2.00000 28 -19.8483 2.00000 29 -19.8373 2.00000 30 -19.7349 2.00000 31 -19.6974 2.00000 32 -19.6849 2.00000 33 -19.6620 2.00000 34 -19.6163 2.00000 35 -19.3385 2.00000 36 -18.1241 2.00000 37 -18.0583 2.00000 38 -17.9307 2.00000 39 -17.8928 2.00000 40 -17.7059 2.00000 41 -17.2440 2.00000 42 -17.0909 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59125 5.95596 11.87463 -0.001317 -0.001078 0.000901 0.29108 6.64941 12.46926 -0.007573 -0.004033 -0.005823 0.38304 7.92251 11.88870 -0.009146 -0.006633 -0.003856 12.77451 8.03948 10.85622 0.003861 0.000994 0.006551 1.30999 8.86308 12.32344 -0.007704 -0.007863 -0.007644 2.12416 8.44361 13.36872 -0.002670 -0.002409 0.001454 2.04651 7.16019 0.45826 0.000996 0.002935 0.001848 1.13292 6.21185 0.01569 -0.007861 -0.000867 -0.002949 2.89679 7.12567 1.67494 0.005413 0.016040 -0.002969 3.02087 9.27073 0.73950 0.003043 -0.011720 0.009377 3.65924 9.01775 3.10641 -0.003896 -0.004905 -0.008055 4.59406 10.04091 3.25161 -0.012722 -0.017996 0.000032 4.67610 10.74750 4.45222 -0.002093 -0.004876 -0.001921 3.81858 10.40880 5.49711 -0.002238 0.002742 0.001729 2.88649 9.37312 5.35863 0.002481 0.000727 -0.009626 2.80632 8.67822 4.16633 0.003792 -0.002722 -0.010111 4.46312 12.20137 7.01802 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2.41321 -0.009096 -0.008860 0.014388 5.38601 11.56592 4.55285 0.003172 0.007486 0.003434 2.20680 9.15497 6.18271 -0.004172 0.002512 0.000322 2.06299 7.89053 4.04392 0.006295 0.007269 0.003600 6.49018 11.49222 6.69397 0.005627 0.000700 0.005334 7.52196 0.07741 7.70413 -0.014108 0.003881 -0.001759 3.61553 1.72315 8.50366 0.003158 -0.003837 -0.006083 2.57923 13.08068 7.49900 0.009225 0.001104 0.008414 5.37492 6.17870 9.69212 0.007162 0.004600 0.005905 8.93499 3.27668 11.86439 -0.012388 -0.000062 0.001779 10.28344 7.66512 0.78740 0.002316 0.008616 0.000010 12.04243 9.38916 0.84433 -0.007815 0.006086 -0.002627 10.16431 11.43528 11.02757 -0.001505 -0.002172 -0.002557 8.41302 9.70206 10.93245 0.009188 -0.010276 0.010013 1.25651 11.79224 0.10348 0.010450 -0.001185 -0.000873 1.81705 12.47093 2.42797 0.003133 0.003653 -0.000802 11.08141 13.00238 3.24901 0.006869 0.002592 -0.004247 10.52476 12.22172 0.97340 0.002791 0.001623 -0.002429 1.48785 1.82350 7.61363 0.000088 -0.002189 0.002696 10.92085 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-0.005611 11.82641 7.24327 3.71562 -0.000378 -0.001640 -0.002974 9.73985 8.38147 8.21668 0.000146 -0.000472 -0.006716 7.79660 10.59030 2.45028 0.001277 0.002316 0.002998 6.36636 12.48398 1.72805 0.008206 -0.000366 0.014283 7.84509 1.44762 5.00304 0.006628 -0.006949 0.002258 9.29087 12.95135 5.73230 -0.005356 -0.006037 -0.013636 3.99920 2.70429 3.03474 -0.000201 0.007662 -0.007102 2.82401 3.44344 0.95444 0.005020 -0.002977 -0.003391 5.87650 1.53130 12.04830 -0.007655 0.000674 0.009428 7.06977 0.86754 0.62442 -0.000021 0.001882 -0.001952 11.27335 6.59424 10.34212 0.004756 0.001626 0.007504 3.75030 2.86016 12.19445 -0.000149 -0.001569 0.002474 ----------------------------------------------------------------------------------- total drift: -0.030716 -0.037085 0.032459 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4191833342 eV energy without entropy= -1428.4672926687 energy(sigma->0) = -1428.43521978 d Force = 0.3464818E-03[ 0.234E-03, 0.459E-03] d Energy = 0.3548032E-03-0.832E-05 d Force = 0.5312224E+00[ 0.531E+00, 0.532E+00] d Ewald = 0.5312226E+00-0.204E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000355 1 .order -0.000346 -0.000459 -0.000234 (g-gl).g = 0.981E-03 g.g = 0.179E-02 gl.gl = 0.264E-02 g(Force) = 0.179E-02 g(Stress)= 0.000E+00 ortho = 0.214E-03 gamma = 0.37175 trial = 0.24572 opt step = 0.50190 (harmonic = 0.50190) maximal distance =0.00108622 next E = -1428.419297 (d E = -0.00047) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1457444E-04 (-0.4544466E-02) number of electron 692.0000021 magnetization augmentation part 29.5178285 magnetization free energy = -0.142841920571E+04 energy without entropy= -0.142846741670E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.7651222E-04 (-0.1034158E-03) number of electron 692.0000021 magnetization augmentation part 29.5176343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9769 0.9769 free energy = -0.142841928223E+04 energy without entropy= -0.142846754425E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 3) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.8109855E-05 (-0.3016560E-05) number of electron 692.0000021 magnetization augmentation part 29.5176343 magnetization free energy = -0.142841927412E+04 energy without entropy= -0.142846756368E+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 -55.1903 3 -55.2101 4 -57.1283 5 -55.0500 6 -55.2559 7 -55.2707 8 -55.1570 9 -57.1946 10 -57.2170 11 -55.3067 12 -54.3913 13 -54.2721 14 -55.8228 15 -54.3265 16 -54.4417 17 -55.6337 18 -54.2172 19 -54.3154 20 -55.3567 21 -54.3709 22 -54.2081 23 -57.3748 24 -55.4894 25 -55.4855 26 -57.4238 27 -55.3884 28 -55.4957 29 -55.4610 30 -55.3087 31 -57.3565 32 -57.4012 33 -55.2726 34 -54.0746 35 -54.0302 36 -55.3880 37 -53.8364 38 -54.1030 39 -55.5323 40 -54.0992 41 -54.2677 42 -55.2154 43 -54.2281 44 -54.0857 45 -57.2671 46 -55.2937 47 -55.3729 48 -57.2603 49 -55.2409 50 -55.4490 51 -55.2149 52 -55.1616 53 -56.9044 54 -57.4577 55 -55.3311 56 -54.1623 57 -54.2524 58 -55.6574 59 -54.1357 60 -54.2308 61 -55.9387 62 -54.3420 63 -54.5203 64 -55.3627 65 -54.6301 66 -54.4727 67 -57.1747 68 -55.3474 69 -55.3514 70 -57.2436 71 -55.1928 72 -55.2960 73 -55.3398 74 -55.2715 75 -57.2841 76 -57.1297 77 -55.2672 78 -54.1298 79 -54.1836 80 -55.7078 81 -54.0933 82 -54.1501 83 -56.4113 84 -54.9803 85 -54.9738 86 -55.9937 87 -55.1447 88 -54.5821 89 -57.8299 90 -55.5585 91 -55.5644 92 -57.6732 93 -55.3704 94 -55.3982 95 -55.3800 96 -55.3616 97 -57.3065 98 -57.2488 99 -55.4032 100 -54.5004 101 -54.3873 102 -55.8142 103 -54.2666 104 -54.4791 105 -55.4138 106 -53.7422 107 -53.8080 108 -53.6082 109 -53.9386 110 -54.0037 111 -70.2325 112 -70.5679 113 -70.8606 114 -70.8236 115 -70.6507 116 -70.5309 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Kinetic 11610.53321 11711.07105 11664.03541 -19.22357 -80.21235 -75.08394 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4533500 -13.0034609 -16.6885190 1.1651299 -1.0959366 4.2400777 in kB -12.1559368 -8.5658837 -10.9933743 0.7675162 -0.7219359 2.7931035 external PRESSURE = -10.5717316 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59108 5.95595 11.87479 -0.001797 0.002412 -0.002103 0.29088 6.64939 12.46927 -0.003051 -0.010967 0.002065 0.38289 7.92235 11.88870 -0.007747 -0.005125 -0.003383 12.77449 8.03928 10.85637 -0.000826 0.005681 -0.002013 1.30985 8.86275 12.32335 0.001813 0.002025 -0.002137 2.12427 8.44334 13.36875 -0.009157 0.000175 -0.006741 2.04653 7.16004 0.45823 0.002267 0.001071 0.005174 1.13278 6.21176 0.01576 -0.009571 -0.003645 -0.002597 2.89698 7.12565 1.67507 -0.005348 0.025890 -0.024424 3.02103 9.27044 0.73956 -0.004053 -0.023848 0.003692 3.65905 9.01733 3.10598 0.008602 0.012756 0.012164 4.59401 10.04066 3.25161 -0.018511 -0.020236 0.003585 4.67619 10.74749 4.45216 -0.018410 -0.017833 0.006242 3.81842 10.40884 5.49740 -0.004263 -0.013723 -0.025874 2.88609 9.37287 5.35864 0.020162 0.010861 -0.024781 2.80628 8.67806 4.16603 -0.000410 -0.000149 -0.000918 4.46316 12.20140 7.01806 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0.000127 -0.004346 11.82632 7.24312 3.71548 -0.000850 -0.000970 -0.002858 9.74002 8.38120 8.21664 -0.000661 0.000415 -0.005813 7.79633 10.59051 2.45030 0.002221 0.004292 0.005257 6.36623 12.48415 1.72810 0.012610 0.000774 0.020852 7.84511 1.44792 5.00310 0.005760 -0.009320 0.000146 9.29065 12.95178 5.73216 -0.000707 -0.004903 -0.006746 3.99904 2.70483 3.03446 -0.001416 0.008559 -0.003540 2.82391 3.44363 0.95417 0.002752 -0.001457 -0.002271 5.87620 1.53123 12.04827 -0.009343 0.002035 0.010746 7.06965 0.86786 0.62443 0.001115 0.001062 -0.003417 11.27318 6.59419 10.34211 0.007916 0.002855 0.010058 3.75008 2.86005 12.19437 -0.003623 0.000236 -0.000919 ----------------------------------------------------------------------------------- total drift: -0.028881 -0.036640 0.030518 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4192741161 eV energy without entropy= -1428.4675636785 energy(sigma->0) = -1428.43537064 d Force = 0.1029589E-03[-0.382E-04, 0.244E-03] d Energy = 0.9078191E-04 0.122E-04 d Force = 0.5525119E+00[ 0.552E+00, 0.553E+00] d Ewald = 0.5525115E+00 0.370E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1648659E-03 (-0.2976044E-02) number of electron 692.0000020 magnetization augmentation part 29.5179920 magnetization free energy = -0.142841944709E+04 energy without entropy= -0.142846774264E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.4765170E-04 (-0.6155830E-04) number of electron 692.0000020 magnetization augmentation part 29.5177296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9899 0.9899 free energy = -0.142841949474E+04 energy without entropy= -0.142846780032E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.3946217E-05 (-0.1638485E-05) number of electron 692.0000020 magnetization augmentation part 29.5177296 magnetization free energy = -0.142841949080E+04 energy without entropy= -0.142846780332E+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 -55.1900 3 -55.2098 4 -57.1281 5 -55.0498 6 -55.2555 7 -55.2703 8 -55.1570 9 -57.1936 10 -57.2165 11 -55.3067 12 -54.3906 13 -54.2717 14 -55.8222 15 -54.3261 16 -54.4410 17 -55.6340 18 -54.2175 19 -54.3155 20 -55.3572 21 -54.3710 22 -54.2082 23 -57.3751 24 -55.4899 25 -55.4861 26 -57.4238 27 -55.3886 28 -55.4959 29 -55.4613 30 -55.3088 31 -57.3570 32 -57.4012 33 -55.2727 34 -54.0749 35 -54.0304 36 -55.3885 37 -53.8369 38 -54.1031 39 -55.5327 40 -54.0995 41 -54.2679 42 -55.2158 43 -54.2285 44 -54.0860 45 -57.2678 46 -55.2937 47 -55.3730 48 -57.2601 49 -55.2409 50 -55.4489 51 -55.2148 52 -55.1616 53 -56.9051 54 -57.4575 55 -55.3314 56 -54.1626 57 -54.2527 58 -55.6575 59 -54.1358 60 -54.2308 61 -55.9388 62 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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 -3843.54353 -19.98026 -2983.26648 -190.37101 2248.55362 1106.61554 Hartree 5960.28875 9590.04729 6504.42102 -319.65861 1146.33490 198.68662 E(xc) -2772.90213 -2775.02829 -2772.52475 1.03485 5.77519 4.86897 Local -10754.37684-18304.14498-12216.53476 537.89219 -3323.72411 -1225.94500 n-local -1260.30799 -1259.11586 -1258.40101 -8.10054 -0.10783 -5.11236 augment 137.01672 139.29855 140.79029 -0.39858 2.29265 0.23824 Kinetic 11610.58200 11711.13272 11664.04718 -19.22925 -80.22400 -75.10456 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4254776 -12.9732857 -16.6509569 1.1690434 -1.0995833 4.2474419 in kB -12.1375763 -8.5460061 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0.009169 -0.002688 -0.005936 9.79109 3.36820 3.06224 0.010006 -0.005723 -0.007731 8.84172 4.00710 2.25754 0.004316 -0.003357 0.008934 7.77094 4.68271 2.84723 -0.005151 0.003164 -0.000112 7.64047 4.72338 4.23323 -0.009223 0.000631 -0.002792 8.58649 4.06964 5.03544 -0.005826 0.005970 -0.000024 9.65174 3.39093 4.45780 -0.001880 0.004245 -0.003361 5.40405 5.34343 5.39453 -0.012750 0.001171 0.001409 5.12879 6.48186 6.34415 -0.004073 -0.005909 -0.003681 6.23879 7.33530 6.33876 -0.003048 -0.012076 -0.010115 7.18146 6.85083 5.30834 -0.020071 -0.003593 0.009018 6.38838 8.40886 7.21274 -0.005401 0.000436 0.003416 5.32043 8.60920 8.07529 0.003671 0.002978 -0.008779 4.16543 7.82550 8.03110 -0.002568 0.015449 0.009085 4.03659 6.72961 7.17589 0.007626 -0.002531 -0.012636 3.16513 8.44331 8.94676 0.005267 0.005051 0.000385 5.12288 9.70419 9.05359 -0.008936 0.002415 0.003704 3.06256 10.72989 10.02534 0.009405 0.000838 0.000292 1.70020 10.88334 9.74739 -0.001471 -0.001652 -0.000708 1.02828 12.04930 10.10136 0.010879 0.002339 0.003393 1.73216 13.12640 10.64647 -0.006312 -0.010432 -0.006121 3.06195 12.93378 11.03380 -0.006631 -0.001642 0.004862 3.72126 11.73808 10.75117 -0.016725 -0.009139 -0.002183 1.49972 3.63512 10.05672 0.004265 0.000820 -0.003410 0.09938 3.05969 10.21553 -0.002874 -0.000202 0.005537 12.57315 3.57814 9.22838 -0.005690 0.003243 -0.006266 12.97014 4.27722 8.14069 -0.000183 0.007837 -0.009926 0.90705 4.50466 7.86001 -0.002963 -0.007797 0.005926 1.86472 4.16909 8.75415 0.004376 -0.003665 -0.003304 11.07721 5.82731 7.92564 0.012562 0.001885 -0.015487 10.87340 6.95418 7.01202 0.001952 -0.012127 -0.007827 11.51843 6.66836 5.79939 -0.006369 -0.002355 -0.001528 12.30417 5.42349 5.98565 0.009559 -0.011177 -0.006738 11.39378 7.49323 4.68456 -0.000837 -0.009877 -0.000454 10.63537 8.63847 4.90062 -0.011538 0.014752 -0.001373 10.11360 8.97163 6.15268 -0.005406 0.001396 -0.003252 10.19079 8.13648 7.25425 -0.001938 0.000320 0.004890 9.33485 10.21767 6.02759 0.010005 -0.017719 -0.013688 10.10092 9.62063 3.92183 -0.000640 -0.001278 -0.002347 8.61384 11.64644 4.14558 0.003532 0.000933 0.009183 7.81781 11.53041 3.00206 -0.005492 0.004633 -0.003938 7.02185 12.59977 2.59078 0.000916 -0.009701 -0.002225 7.02559 0.38275 3.33821 -0.008585 0.008476 -0.001630 7.86364 0.51097 4.45067 0.001291 0.008789 0.011334 8.66011 12.85671 4.85017 -0.009789 -0.008694 -0.011657 5.57750 1.73382 1.94148 -0.002277 0.003953 -0.015490 4.38652 2.45714 2.04516 0.005814 0.001259 -0.004887 3.74416 2.86265 0.87841 -0.002477 0.004657 0.002241 4.27005 2.53969 13.09462 0.005078 -0.007734 -0.000208 5.45684 1.81110 13.01538 -0.001012 0.001497 -0.000729 6.13090 1.41538 0.69897 -0.007634 0.006279 0.008405 12.05531 6.84735 10.95479 0.000304 -0.001946 0.003445 3.40263 8.44203 1.83137 -0.002689 -0.004893 -0.009543 6.19216 2.13995 8.82708 0.009640 0.016159 0.013358 8.39626 7.41644 12.38066 0.001235 -0.006458 -0.012343 13.39364 12.95105 4.39522 0.007141 0.000115 -0.005576 12.28030 1.04868 10.90196 -0.004589 -0.000809 0.009328 6.71332 5.59953 4.88632 0.010147 0.011336 -0.001220 3.76684 9.60725 9.49094 0.007432 -0.009583 -0.008790 12.04565 4.99139 7.33037 -0.015453 0.019237 0.008294 9.31026 10.53024 4.66526 -0.003979 0.005254 0.003362 3.77958 11.02872 6.71998 0.005074 0.023768 0.022864 12.16007 4.83766 12.12542 -0.004806 -0.009490 -0.000923 12.53693 8.94282 10.06722 0.000104 -0.007117 0.001649 3.09040 6.19586 2.44268 0.007979 -0.010562 0.012573 3.32842 10.44341 0.60243 0.010248 0.008292 -0.002943 12.26823 11.42920 12.63431 0.006632 0.001728 0.000190 7.75012 1.02711 10.18859 0.003499 0.000256 0.012589 4.80405 3.81798 7.97317 0.000273 0.005268 -0.005903 9.75754 5.71682 13.29142 -0.019038 0.005822 -0.005739 6.48765 8.39962 11.41194 -0.001158 -0.005251 0.002043 10.94026 2.75645 2.61521 -0.005138 0.003569 0.001629 11.94760 11.22335 5.04501 0.011163 0.014804 0.004453 1.51523 1.26889 4.58358 0.007699 0.000614 -0.005705 10.33841 13.26144 10.29681 0.017969 0.010732 -0.005133 2.26476 3.71461 11.02456 -0.004982 -0.000597 -0.005476 1.22985 1.00893 10.85228 0.004012 -0.000407 -0.002306 4.70608 4.39356 5.10625 -0.002903 0.000468 -0.003164 8.17729 7.41015 4.87026 -0.002163 0.002375 -0.002675 2.02690 8.04059 9.15784 -0.000327 -0.002471 0.003251 5.93244 10.54776 9.39135 0.010560 0.000290 0.001632 6.19766 1.45381 3.14526 0.005229 -0.006879 0.000976 10.52460 5.62043 9.00461 -0.002623 0.006955 0.001108 13.05679 4.86140 5.20909 -0.016185 0.008147 0.005357 8.77697 10.83408 6.93194 -0.009087 0.014702 0.023978 10.24219 9.63877 2.71397 0.000578 0.003441 0.004509 1.35237 9.87081 11.91666 0.002817 -0.017671 0.006162 1.03446 5.22618 0.47238 -0.004070 0.010416 -0.003180 5.23194 10.31336 2.41372 -0.004907 -0.008780 0.006573 5.38589 11.56583 4.55318 0.004275 0.006951 0.000163 2.20611 9.15457 6.18229 -0.006949 0.001121 0.002707 2.06278 7.89062 4.04348 0.001935 0.001824 0.002665 6.49030 11.49183 6.69411 -0.000806 0.008269 0.008540 7.52168 0.07682 7.70370 -0.013557 0.006093 -0.000458 3.61559 1.72295 8.50347 0.001585 0.001078 -0.002989 2.57937 13.08072 7.49969 0.007813 0.000971 0.008129 5.37534 6.17912 9.69220 0.003252 0.007698 0.003255 8.93451 3.27704 11.86517 -0.007526 -0.003451 0.004731 10.28360 7.66611 0.78808 0.001780 0.008334 -0.002115 12.04273 9.38960 0.84427 -0.008125 0.005896 -0.002518 10.16488 11.43520 11.02679 0.000597 -0.002704 -0.000039 8.41366 9.70217 10.93256 0.007649 -0.008327 0.006056 1.25735 11.79249 0.10360 0.008743 -0.001540 -0.001947 1.81762 12.47096 2.42820 -0.002762 0.003301 -0.005098 11.08181 13.00252 3.24885 0.010110 0.002010 -0.006583 10.52538 12.22210 0.97314 0.002533 0.001561 -0.002516 1.48839 1.82322 7.61383 0.002284 -0.000446 0.002428 10.92091 12.16259 7.70235 0.004754 0.007697 -0.001946 9.80795 1.10071 11.94002 0.003409 0.005421 0.009852 9.16358 1.87752 0.71354 0.001590 -0.004580 0.004541 13.28874 2.66617 1.64425 -0.003115 -0.003651 -0.000564 0.48748 1.84158 12.88551 -0.011102 0.000908 0.001369 8.97578 4.04599 1.18031 -0.002283 -0.003068 -0.007897 7.05149 5.21471 2.22280 0.001892 -0.002406 0.000781 8.49329 4.11752 6.12299 0.000594 0.003754 -0.005195 10.40373 2.89131 5.07001 0.003948 -0.004387 0.004208 7.26279 9.05937 7.22321 -0.006576 0.000961 0.004640 3.14047 6.11399 7.15393 -0.004493 -0.005121 -0.002592 1.12909 10.08339 9.28383 -0.003647 -0.004241 0.003960 13.42985 12.07324 9.93953 0.004694 -0.002970 -0.001111 3.58686 0.33593 11.54814 0.005065 -0.009813 0.002606 4.76083 11.62098 11.04458 -0.003626 -0.014736 -0.002388 13.24209 3.35858 11.22649 0.000711 -0.006364 -0.003857 11.51721 3.40846 9.43316 -0.000271 0.002195 0.001714 1.17782 4.97748 6.91590 -0.001671 -0.002839 -0.011098 2.91667 4.38568 8.57326 0.000064 -0.001116 -0.003604 11.82625 7.24300 3.71536 -0.001171 -0.000706 -0.002452 9.74015 8.38099 8.21658 -0.001630 0.001190 -0.003898 7.79613 10.59070 2.45036 0.002784 0.005220 0.006406 6.36621 12.48429 1.72830 0.012719 0.000851 0.021215 7.84516 1.44809 5.00314 0.005205 -0.006590 0.001468 9.29047 12.95208 5.73200 0.001518 -0.004310 -0.002969 3.99891 2.70532 3.03422 -0.001540 0.008763 -0.001577 2.82385 3.44377 0.95394 -0.000774 0.001006 -0.001177 5.87590 1.53120 12.04833 -0.009223 0.002279 0.008881 7.06957 0.86812 0.62441 -0.000500 0.001869 -0.003955 11.27310 6.59417 10.34218 0.007884 0.002792 0.009880 3.74987 2.85996 12.19431 -0.005528 0.001006 -0.002345 ----------------------------------------------------------------------------------- total drift: -0.028156 -0.038497 0.033520 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4194907974 eV energy without entropy= -1428.4678033246 energy(sigma->0) = -1428.43559497 d Force = 0.2199556E-03[ 0.174E-03, 0.266E-03] d Energy = 0.2166813E-03 0.327E-05 d Force = 0.2089753E+00[ 0.209E+00, 0.209E+00] d Ewald = 0.2089749E+00 0.376E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000217 1 .order -0.000220 -0.000266 -0.000174 (g-gl).g = 0.232E-02 g.g = 0.192E-02 gl.gl = 0.179E-02 g(Force) = 0.192E-02 g(Stress)= 0.000E+00 ortho =-0.149E-03 gamma = 1.29713 trial = 0.15404 opt step = 0.44541 (harmonic = 0.44541) maximal distance =0.00140446 next E = -1428.419659 (d E = -0.00038) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1174136E-04 (-0.1070576E-01) number of electron 692.0000019 magnetization augmentation part 29.5183231 magnetization free energy = -0.142841948300E+04 energy without entropy= -0.142846773514E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1775776E-03 (-0.2251177E-03) number of electron 692.0000019 magnetization augmentation part 29.5178726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9449 0.9449 free energy = -0.142841966058E+04 energy without entropy= -0.142846789757E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1489238E-04 (-0.6244059E-05) number of electron 692.0000019 magnetization augmentation part 29.5181642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4582 0.9807 1.9357 free energy = -0.142841964569E+04 energy without entropy= -0.142846787729E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 4) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.5901238E-06 (-0.3310467E-05) number of electron 692.0000019 magnetization augmentation part 29.5181642 magnetization free energy = -0.142841964510E+04 energy without entropy= -0.142846783470E+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 -57.1026 2 -55.1899 3 -55.2096 4 -57.1273 5 -55.0504 6 -55.2555 7 -55.2702 8 -55.1572 9 -57.1934 10 -57.2175 11 -55.3076 12 -54.3911 13 -54.2727 14 -55.8231 15 -54.3267 16 -54.4411 17 -55.6349 18 -54.2184 19 -54.3158 20 -55.3583 21 -54.3714 22 -54.2088 23 -57.3759 24 -55.4901 25 -55.4864 26 -57.4241 27 -55.3882 28 -55.4957 29 -55.4612 30 -55.3084 31 -57.3564 32 -57.4002 33 -55.2727 34 -54.0751 35 -54.0304 36 -55.3889 37 -53.8374 38 -54.1032 39 -55.5329 40 -54.0992 41 -54.2676 42 -55.2159 43 -54.2291 44 -54.0866 45 -57.2680 46 -55.2930 47 -55.3725 48 -57.2592 49 -55.2401 50 -55.4483 51 -55.2140 52 -55.1612 53 -56.9051 54 -57.4568 55 -55.3312 56 -54.1627 57 -54.2527 58 -55.6567 59 -54.1355 60 -54.2303 61 -55.9387 62 -54.3425 63 -54.5209 64 -55.3637 65 -54.6304 66 -54.4731 67 -57.1741 68 -55.3482 69 -55.3526 70 -57.2448 71 -55.1933 72 -55.2964 73 -55.3405 74 -55.2712 75 -57.2835 76 -57.1294 77 -55.2675 78 -54.1295 79 -54.1840 80 -55.7084 81 -54.0938 82 -54.1497 83 -56.4115 84 -54.9801 85 -54.9744 86 -55.9939 87 -55.1442 88 -54.5818 89 -57.8294 90 -55.5588 91 -55.5648 92 -57.6732 93 -55.3707 94 -55.3995 95 -55.3809 96 -55.3618 97 -57.3066 98 -57.2507 99 -55.4045 100 -54.5016 101 -54.3877 102 -55.8147 103 -54.2666 104 -54.4792 105 -55.4130 106 -53.7407 107 -53.8059 108 -53.6061 109 -53.9373 110 -54.0031 111 -70.2307 112 -70.5742 113 -70.8619 114 -70.8192 115 -70.6492 116 -70.5299 117 -70.5556 118 -70.6513 119 -71.1378 120 -70.7577 121 -77.2258 122 -75.7980 123 -75.7722 124 -75.8955 125 -75.9558 126 -76.8200 127 -76.0510 128 -76.1468 129 -76.1049 130 -76.1072 131 -77.2616 132 -76.0510 133 -75.8953 134 -75.4916 135 -75.7177 136 -77.1636 137 -75.8037 138 -75.9832 139 -75.9716 140 -75.8391 141 -77.0842 142 -76.6591 143 -76.3998 144 -76.0229 145 -75.9420 146 -37.9085 147 -38.0621 148 -37.5773 149 -37.5890 150 -37.7123 151 -37.7216 152 -37.4470 153 -37.4628 154 -37.7157 155 -37.6156 156 -38.3703 157 -38.1744 158 -37.2365 159 -37.3722 160 -36.9195 161 -37.2405 162 -37.2946 163 -37.3777 164 -37.5351 165 -37.3984 166 -38.2474 167 -38.0774 168 -37.2028 169 -37.6805 170 -37.3694 171 -37.3938 172 -37.5829 173 -37.6845 174 -37.9980 175 -37.8336 176 -38.1370 177 -38.2300 178 -37.2353 179 -37.6391 180 -37.3321 181 -37.1627 182 -37.8324 183 -38.0665 184 -38.1503 185 -37.7065 186 -38.2907 187 -38.3289 188 -37.6601 189 -37.6983 190 -37.5566 191 -37.7776 192 -36.8352 193 -37.0024 194 -37.2935 195 -37.5347 196 -39.8128 197 -36.7753 E-fermi : -0.3416 XC(G=0): -7.3933 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9473 2.00000 2 -22.6628 2.00000 3 -22.6375 2.00000 4 -22.5856 2.00000 5 -22.5826 2.00000 6 -22.5336 2.00000 7 -22.5216 2.00000 8 -22.4943 2.00000 9 -22.4209 2.00000 10 -22.4010 2.00000 11 -22.3574 2.00000 12 -22.3542 2.00000 13 -22.3084 2.00000 14 -22.2494 2.00000 15 -22.1826 2.00000 16 -22.0557 2.00000 17 -22.0435 2.00000 18 -21.9327 2.00000 19 -21.8863 2.00000 20 -21.8463 2.00000 21 -21.8362 2.00000 22 -21.8133 2.00000 23 -21.7597 2.00000 24 -21.6978 2.00000 25 -21.4537 2.00000 26 -20.2363 2.00000 27 -19.9096 2.00000 28 -19.8433 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----------------------------------------------------------------------------------- total drift: -0.029168 -0.038660 0.032163 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4196450973 eV energy without entropy= -1428.4678347043 energy(sigma->0) = -1428.43570830 d Force = 0.1406913E-03[-0.477E-04, 0.329E-03] d Energy = 0.1542999E-03-0.136E-04 d Force = 0.3944482E+00[ 0.394E+00, 0.395E+00] d Ewald = 0.3944469E+00 0.125E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2804113E-03 (-0.4121318E-02) number of electron 692.0000018 magnetization augmentation part 29.5184999 magnetization free energy = -0.142841992610E+04 energy without entropy= -0.142846800093E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.7109225E-04 (-0.9355814E-04) number of electron 692.0000018 magnetization augmentation part 29.5184584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9352 0.9352 free energy = -0.142841999719E+04 energy without entropy= -0.142846802191E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 3) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.6075708E-05 (-0.2791767E-05) number of electron 692.0000018 magnetization augmentation part 29.5184584 magnetization free energy = -0.142841999112E+04 energy without entropy= -0.142846801786E+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 -55.1901 3 -55.2099 4 -57.1276 5 -55.0499 6 -55.2556 7 -55.2707 8 -55.1575 9 -57.1939 10 -57.2172 11 -55.3099 12 -54.3919 13 -54.2743 14 -55.8236 15 -54.3291 16 -54.4427 17 -55.6348 18 -54.2178 19 -54.3151 20 -55.3580 21 -54.3712 22 -54.2080 23 -57.3759 24 -55.4900 25 -55.4867 26 -57.4238 27 -55.3887 28 -55.4958 29 -55.4616 30 -55.3089 31 -57.3561 32 -57.4007 33 -55.2722 34 -54.0750 35 -54.0299 36 -55.3886 37 -53.8376 38 -54.1026 39 -55.5322 40 -54.0992 41 -54.2675 42 -55.2153 43 -54.2282 44 -54.0856 45 -57.2676 46 -55.2935 47 -55.3732 48 -57.2593 49 -55.2407 50 -55.4485 51 -55.2144 52 -55.1612 53 -56.9049 54 -57.4572 55 -55.3313 56 -54.1625 57 -54.2528 58 -55.6570 59 -54.1355 60 -54.2301 61 -55.9388 62 -54.3421 63 -54.5205 64 -55.3631 65 -54.6296 66 -54.4728 67 -57.1749 68 -55.3485 69 -55.3529 70 -57.2436 71 -55.1931 72 -55.2964 73 -55.3409 74 -55.2723 75 -57.2845 76 -57.1294 77 -55.2681 78 -54.1301 79 -54.1844 80 -55.7088 81 -54.0942 82 -54.1498 83 -56.4117 84 -54.9802 85 -54.9744 86 -55.9943 87 -55.1447 88 -54.5824 89 -57.8285 90 -55.5587 91 -55.5648 92 -57.6741 93 -55.3713 94 -55.3996 95 -55.3810 96 -55.3619 97 -57.3056 98 -57.2504 99 -55.4036 100 -54.5006 101 -54.3863 102 -55.8146 103 -54.2660 104 -54.4784 105 -55.4133 106 -53.7414 107 -53.8063 108 -53.6067 109 -53.9370 110 -54.0031 111 -70.2322 112 -70.5752 113 -70.8618 114 -70.8193 115 -70.6488 116 -70.5299 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Kinetic 11610.77863 11711.38809 11664.09750 -19.22212 -80.23661 -75.13501 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.2718773 -12.8567457 -16.5445510 1.1962089 -1.1211664 4.2696313 in kB -12.0363938 -8.4692367 -10.8985370 0.7879892 -0.7385558 2.8125716 external PRESSURE = -10.4680558 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.59039 5.95593 11.87517 -0.007337 -0.011906 -0.001256 0.29021 6.64886 12.46948 0.001570 -0.006654 0.006059 0.38227 7.92175 11.88867 0.007709 -0.001153 0.007771 12.77431 8.03876 10.85672 -0.005559 -0.004910 -0.005319 1.30962 8.86182 12.32310 0.004976 -0.000611 0.004500 2.12419 8.44257 13.36851 -0.008229 -0.001755 -0.004825 2.04656 7.15953 0.45827 -0.011522 -0.005409 -0.005177 1.13206 6.21135 0.01593 0.002658 -0.001189 0.006380 2.89728 7.12600 1.67472 -0.012074 -0.028281 -0.003055 3.02136 9.26904 0.73961 -0.006563 0.012728 -0.023733 3.65883 9.01662 3.10540 0.003370 0.005912 0.021387 4.59326 10.03934 3.25183 0.006987 0.010983 0.008275 4.67570 10.74677 4.45225 -0.003906 -0.004145 0.002636 3.81778 10.40839 5.49713 -0.000371 -0.002956 -0.010082 2.88563 9.37253 5.35776 -0.000598 0.002977 -0.000276 2.80612 8.67765 4.16521 -0.005522 0.003423 0.009876 4.46276 12.20120 7.01813 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energy TOTEN = -1428.4199911153 eV energy without entropy= -1428.4680178632 energy(sigma->0) = -1428.43600003 d Force = 0.3381522E-03[ 0.245E-03, 0.431E-03] d Energy = 0.3460180E-03-0.787E-05 d Force =-0.1385929E+00[-0.139E+00,-0.138E+00] d Ewald =-0.1385923E+00-0.631E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000346 1 .order -0.000338 -0.000431 -0.000245 (g-gl).g = 0.144E-02 g.g = 0.215E-02 gl.gl = 0.192E-02 g(Force) = 0.215E-02 g(Stress)= 0.000E+00 ortho =-0.164E-03 gamma = 0.74922 trial = 0.21231 opt step = 0.49338 (harmonic = 0.49338) maximal distance =0.00137877 next E = -1428.420146 (d E = -0.00050) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2442956E-04 (-0.7127311E-02) number of electron 692.0000017 magnetization augmentation part 29.5191099 magnetization free energy = -0.142842002162E+04 energy without entropy= -0.142846782763E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1138835E-03 (-0.1557336E-03) number of electron 692.0000017 magnetization augmentation part 29.5190254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9896 0.9896 free energy = -0.142842013550E+04 energy without entropy= -0.142846790501E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 3) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1019167E-04 (-0.5286186E-05) number of electron 692.0000017 magnetization augmentation part 29.5192542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 0.9941 1.9542 free energy = -0.142842012531E+04 energy without entropy= -0.142846787318E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 4) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.1550681E-05 (-0.2022511E-05) number of electron 692.0000017 magnetization augmentation part 29.5192542 magnetization free energy = -0.142842012376E+04 energy without entropy= -0.142846778763E+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 -3845.69818 -23.31815 -2977.84513 -190.78085 2249.01683 1107.00201 Hartree 5958.39707 9588.00825 6508.10953 -320.47183 1146.84817 198.97340 E(xc) -2772.94786 -2775.07954 -2772.56159 1.03763 5.77494 4.86864 Local -10750.25018-18298.90048-12225.43963 539.17160 -3324.73653 -1226.56738 n-local -1260.38698 -1259.17504 -1258.48105 -8.12244 -0.11215 -5.11751 augment 137.01692 139.29774 140.78251 -0.39808 2.29224 0.23771 Kinetic 11610.89324 11711.55831 11664.12859 -19.20583 -80.22054 -75.12830 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.1584365 -12.7913582 -16.4892228 1.2302064 -1.1370370 4.2685709 in kB -11.9616659 -8.4261634 -10.8620902 0.8103846 -0.7490103 2.8118731 external PRESSURE = -10.4166398 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.474E+02 -.144E+02 -.761E+02 0.509E+02 0.156E+02 0.784E+02 -.356E+01 -.114E+01 -.225E+01 0.107E-02 -.632E-03 0.314E-03 -.546E+02 0.690E+02 -.964E+02 0.552E+02 -.696E+02 0.970E+02 -.530E+00 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0.003976 0.002329 -0.005862 11.88225 12.71510 2.56572 0.006021 -0.003296 -0.003754 11.56570 12.29257 1.29119 0.003827 0.000280 0.001987 12.55963 12.25572 5.28838 0.006263 0.000275 -0.003531 12.61282 12.96777 6.56954 0.003736 0.003990 -0.010058 0.19950 0.48056 6.50747 0.005537 0.002499 0.007813 0.68388 0.53455 5.08395 0.015909 0.008136 -0.016159 0.62188 1.16520 7.64400 0.011529 0.000628 -0.010620 13.32196 0.96149 8.79200 -0.003545 0.003712 0.003127 12.15348 0.20462 8.76240 0.007962 -0.001398 -0.001963 11.78654 12.82799 7.67240 0.003504 0.009489 0.005567 11.45359 0.31376 10.05317 0.014331 0.007162 0.000273 0.04916 1.48692 10.20798 0.002862 -0.001607 0.002461 11.92340 1.46409 12.21771 -0.008731 0.000229 0.009015 10.57408 1.47392 12.61726 0.010128 0.005980 0.009942 10.21111 1.91665 0.41715 0.005448 0.000614 -0.000811 11.18490 2.38163 1.30261 0.003849 -0.002595 -0.000567 12.52951 2.34872 0.92756 -0.000841 -0.001286 -0.007902 12.90025 1.88077 13.14133 -0.012036 0.002946 0.006171 9.79154 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1.73183 13.12547 10.64648 0.010073 0.012070 0.008101 3.06143 12.93298 11.03473 -0.005067 -0.008905 -0.001803 3.72035 11.73706 10.75185 0.010686 -0.000914 0.006622 1.50006 3.63532 10.05628 0.005362 -0.000995 -0.011059 0.09998 3.05961 10.21576 -0.000292 -0.004429 -0.012725 12.57334 3.57794 9.22886 -0.001672 0.012138 -0.014809 12.97025 4.27675 8.14068 -0.016020 0.009418 -0.007259 0.90715 4.50361 7.85949 -0.001926 0.003919 -0.013656 1.86521 4.16855 8.75332 0.001720 -0.002553 0.000308 11.07723 5.82733 7.92485 0.000397 -0.008009 0.015226 10.87299 6.95353 7.01117 -0.009460 0.004445 0.004269 11.51756 6.66793 5.79871 0.007556 -0.013560 -0.009953 12.30373 5.42301 5.98511 -0.006059 -0.000355 0.002212 11.39325 7.49260 4.68393 -0.014294 0.015635 0.001758 10.63487 8.63856 4.90048 0.005930 -0.014956 -0.015570 10.11331 8.97098 6.15252 -0.004933 0.005231 0.004296 10.19081 8.13603 7.25427 0.006552 -0.011872 -0.018389 9.33514 10.21689 6.02790 -0.018347 0.024712 0.009305 10.10071 9.62085 3.92176 -0.005152 0.005532 0.014176 8.61410 11.64723 4.14628 -0.014978 -0.013530 -0.014145 7.81759 11.53121 3.00263 0.004697 -0.000863 0.007315 7.02168 12.60026 2.59159 0.005645 0.011486 0.011435 7.02494 0.38403 3.33842 0.007098 -0.008522 0.005175 7.86311 0.51230 4.45112 -0.007351 -0.013601 -0.017170 8.65925 12.85755 4.84981 0.009081 -0.000517 0.014619 5.57692 1.73495 1.94078 0.004565 0.001860 0.009860 4.38636 2.45865 2.04447 -0.005938 0.005229 0.007691 3.74351 2.86369 0.87807 0.004407 -0.003549 -0.007777 4.26890 2.53967 13.09440 -0.002131 0.002474 -0.006815 5.45567 1.81177 13.01522 0.004720 -0.005364 0.006499 6.13013 1.41659 0.69879 0.006062 -0.005157 -0.004823 12.05490 6.84707 10.95523 -0.000570 -0.002354 0.006142 3.40271 8.44127 1.83082 0.007665 0.006105 0.007350 6.19320 2.14093 8.82736 -0.000420 -0.013438 -0.000533 8.39643 7.41700 12.37996 0.008955 0.011937 -0.005137 13.39468 12.95122 4.39537 0.002007 -0.003148 0.006058 12.28075 1.04892 10.90200 -0.005953 -0.003160 -0.001318 6.71279 5.59979 4.88569 -0.001167 0.001263 0.003075 3.76716 9.60614 9.49100 -0.003249 0.012290 0.005369 12.04554 4.99180 7.33034 0.009645 -0.002082 0.008006 9.31016 10.53058 4.66576 0.002530 0.002193 0.002959 3.77911 11.02907 6.72045 -0.012956 -0.021400 -0.025257 12.15898 4.83752 12.12575 -0.003737 -0.006981 -0.002629 12.53687 8.94149 10.06691 -0.000708 0.005815 -0.004553 3.09053 6.19606 2.44280 0.006028 -0.007414 0.006209 3.32917 10.44192 0.60191 0.009698 0.013823 -0.003043 12.26971 11.42963 12.63415 0.006543 -0.000755 -0.003658 7.74915 1.02764 10.19074 0.005308 -0.004910 0.010923 4.80535 3.81855 7.97259 0.011060 0.000878 0.006074 9.75647 5.71829 13.29308 -0.013437 -0.003280 -0.005622 6.48712 8.39992 11.41304 -0.004189 -0.000980 -0.004521 10.94052 2.75675 2.61537 0.000303 -0.001773 -0.003536 11.94845 11.22387 5.04503 -0.002701 -0.002852 0.000556 1.51648 1.26863 4.58356 -0.006890 -0.010526 0.010991 10.33850 13.26337 10.29608 -0.007910 -0.002465 0.001167 2.26499 3.71543 11.02394 0.002339 0.000328 0.003804 1.22991 1.00847 10.85226 0.010198 -0.010972 -0.003324 4.70579 4.39354 5.10524 -0.016846 -0.012404 -0.002891 8.17640 7.41024 4.86965 -0.007436 0.003822 0.004953 2.02690 8.04011 9.15919 0.000157 -0.003298 0.000555 5.93238 10.54659 9.39120 0.010863 0.005070 0.002371 6.19744 1.45463 3.14487 -0.009720 0.008065 -0.007938 10.52444 5.62046 9.00409 0.005034 0.012225 -0.012143 13.05543 4.86051 5.20838 -0.003326 0.001349 -0.002150 8.77750 10.83386 6.93283 0.009062 -0.008552 -0.003825 10.24224 9.63936 2.71410 0.001229 0.003706 -0.006294 1.35247 9.86941 11.91676 0.002922 -0.001807 -0.000777 1.03370 5.22605 0.47293 -0.005435 0.004353 -0.001285 5.23151 10.31264 2.41488 -0.002042 -0.009699 -0.000466 5.38576 11.56582 4.55374 -0.021429 -0.024976 -0.006618 2.20461 9.15387 6.18150 0.017954 0.010343 -0.025103 2.06239 7.89077 4.04275 -0.003081 -0.004750 0.002083 6.49049 11.49146 6.69472 0.003628 0.001821 0.005212 7.52061 0.07600 7.70288 0.006774 0.009525 0.003100 3.61575 1.72270 8.50305 -0.001261 0.008043 0.001923 2.57991 13.08083 7.50133 0.000985 0.001275 0.006974 5.37621 6.18027 9.69244 -0.003250 0.010924 -0.001985 8.93337 3.27753 11.86689 -0.000282 -0.008869 0.008523 10.28395 7.66827 0.78929 0.000887 0.000358 0.000498 12.04299 9.39068 0.84408 -0.001923 0.005204 0.003999 10.16600 11.43499 11.02529 0.004372 0.009809 -0.006212 8.41515 9.70205 10.93295 0.005387 -0.004575 -0.001354 1.25929 11.79288 0.10372 0.005348 -0.001533 -0.003132 1.81855 12.47114 2.42838 0.007573 0.004198 -0.003033 11.08299 13.00287 3.24826 0.006706 0.004239 -0.001996 10.52667 12.22287 0.97256 0.005951 0.001839 -0.000279 1.48949 1.82268 7.61432 -0.003582 -0.005736 0.003535 10.92117 12.16381 7.70225 -0.007330 -0.001107 -0.002177 9.80775 1.10030 11.94095 -0.006538 -0.000703 -0.003309 9.16360 1.87665 0.71436 0.005277 -0.004999 0.001123 13.28892 2.66557 1.64420 -0.001592 -0.002246 0.002354 0.48680 1.84106 12.88544 0.009235 0.000896 -0.001468 8.97568 4.04549 1.17968 -0.002546 -0.003806 0.007580 7.05132 5.21392 2.22183 -0.000487 0.000809 -0.001730 8.49308 4.11775 6.12197 -0.001003 0.005355 0.006444 10.40391 2.89158 5.07028 -0.002979 0.000714 -0.000744 7.26188 9.05871 7.22316 -0.001210 0.005020 0.004696 3.13975 6.11367 7.15301 -0.004240 -0.005081 -0.002184 1.12880 10.08311 9.28441 -0.004281 -0.011825 -0.000522 13.43000 12.07250 9.93942 0.011170 -0.004667 -0.001097 3.58748 0.33455 11.54902 -0.001989 -0.010227 0.001275 4.75990 11.61974 11.04549 -0.003970 -0.012374 -0.001762 13.24323 3.35777 11.22656 -0.004074 -0.000304 0.008979 11.51756 3.40854 9.43444 -0.002465 0.003478 0.000483 1.17760 4.97620 6.91457 -0.005318 -0.009598 0.003696 2.91704 4.38611 8.57224 -0.002423 -0.005176 -0.002325 11.82589 7.24249 3.71477 -0.001799 -0.000133 -0.002191 9.74064 8.38017 8.21628 -0.008571 0.005968 0.011579 7.79538 10.59171 2.45080 0.004519 0.001420 0.005493 6.36645 12.48492 1.72965 -0.001123 -0.003016 0.001703 7.84550 1.44880 5.00344 0.003760 0.010631 0.011734 9.28986 12.95330 5.73140 0.002483 -0.004472 0.000436 3.99830 2.70761 3.03323 0.003136 0.005761 -0.001303 2.82341 3.44451 0.95299 -0.010767 0.008109 0.003274 5.87439 1.53111 12.04869 -0.004221 0.000596 -0.003902 7.06911 0.86932 0.62419 -0.008726 0.005805 -0.003584 11.27295 6.59414 10.34269 -0.001578 -0.000720 0.001803 3.74878 2.85966 12.19390 -0.006435 -0.000140 -0.000947 ----------------------------------------------------------------------------------- total drift: -0.028662 -0.042096 0.032146 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4201237617 eV energy without entropy= -1428.4677876329 energy(sigma->0) = -1428.43601172 d Force = 0.1271015E-03[-0.707E-04, 0.325E-03] d Energy = 0.1326464E-03-0.554E-05 d Force =-0.1846951E+00[-0.185E+00,-0.184E+00] d Ewald =-0.1846940E+00-0.113E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2237457E-03 (-0.5202808E-02) number of electron 692.0000016 magnetization augmentation part 29.5195889 magnetization free energy = -0.142842034906E+04 energy without entropy= -0.142846802861E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.8956893E-04 (-0.1149214E-03) number of electron 692.0000016 magnetization augmentation part 29.5197897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9135 0.9135 free energy = -0.142842043863E+04 energy without entropy= -0.142846807812E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 3) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.6918010E-05 (-0.3260244E-05) number of electron 692.0000016 magnetization augmentation part 29.5197897 magnetization free energy = -0.142842043171E+04 energy without entropy= -0.142846808757E+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 -55.1907 3 -55.2106 4 -57.1280 5 -55.0500 6 -55.2569 7 -55.2720 8 -55.1579 9 -57.1947 10 -57.2177 11 -55.3131 12 -54.3942 13 -54.2782 14 -55.8263 15 -54.3334 16 -54.4459 17 -55.6355 18 -54.2175 19 -54.3143 20 -55.3581 21 -54.3710 22 -54.2072 23 -57.3760 24 -55.4891 25 -55.4860 26 -57.4235 27 -55.3885 28 -55.4951 29 -55.4610 30 -55.3085 31 -57.3551 32 -57.4013 33 -55.2717 34 -54.0745 35 -54.0287 36 -55.3881 37 -53.8374 38 -54.1017 39 -55.5313 40 -54.0987 41 -54.2666 42 -55.2144 43 -54.2268 44 -54.0846 45 -57.2663 46 -55.2938 47 -55.3735 48 -57.2596 49 -55.2408 50 -55.4484 51 -55.2145 52 -55.1610 53 -56.9033 54 -57.4580 55 -55.3313 56 -54.1617 57 -54.2524 58 -55.6570 59 -54.1350 60 -54.2295 61 -55.9382 62 -54.3405 63 -54.5191 64 -55.3615 65 -54.6278 66 -54.4716 67 -57.1754 68 -55.3490 69 -55.3532 70 -57.2419 71 -55.1932 72 -55.2965 73 -55.3413 74 -55.2735 75 -57.2863 76 -57.1303 77 -55.2694 78 -54.1314 79 -54.1854 80 -55.7106 81 -54.0953 82 -54.1506 83 -56.4122 84 -54.9806 85 -54.9758 86 -55.9962 87 -55.1468 88 -54.5841 89 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167 -38.0799 168 -37.2064 169 -37.6776 170 -37.3698 171 -37.3989 172 -37.5762 173 -37.6847 174 -37.9965 175 -37.8277 176 -38.1363 177 -38.2268 178 -37.2351 179 -37.6402 180 -37.3318 181 -37.1615 182 -37.8340 183 -38.0670 184 -38.1473 185 -37.7093 186 -38.2898 187 -38.3296 188 -37.6595 189 -37.7019 190 -37.5571 191 -37.7723 192 -36.8338 193 -37.0032 194 -37.2955 195 -37.5333 196 -39.8175 197 -36.7736 E-fermi : -0.3405 XC(G=0): -7.3932 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9485 2.00000 2 -22.6657 2.00000 3 -22.6331 2.00000 4 -22.5946 2.00000 5 -22.5841 2.00000 6 -22.5322 2.00000 7 -22.5207 2.00000 8 -22.4929 2.00000 9 -22.4191 2.00000 10 -22.3987 2.00000 11 -22.3593 2.00000 12 -22.3566 2.00000 13 -22.3130 2.00000 14 -22.2491 2.00000 15 -22.1838 2.00000 16 -22.0572 2.00000 17 -22.0402 2.00000 18 -21.9336 2.00000 19 -21.8838 2.00000 20 -21.8509 2.00000 21 -21.8397 2.00000 22 -21.8166 2.00000 23 -21.7585 2.00000 24 -21.6977 2.00000 25 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8.94125 10.06675 -0.000477 0.001884 -0.002899 3.09066 6.19606 2.44290 0.004639 -0.013625 0.006832 3.32950 10.44166 0.60176 0.008444 0.013250 -0.007874 12.27019 11.42973 12.63405 0.006664 -0.000682 -0.002055 7.74896 1.02776 10.19145 0.003399 -0.004617 0.011760 4.80586 3.81871 7.97254 0.005508 0.003025 -0.000891 9.75606 5.71859 13.29349 -0.010560 -0.002017 -0.001843 6.48688 8.40002 11.41325 -0.004553 0.002932 -0.003231 10.94054 2.75684 2.61537 0.004666 -0.003791 -0.004270 11.94861 11.22393 5.04503 0.000566 0.002143 0.001757 1.51676 1.26846 4.58365 0.005584 -0.001321 0.005207 10.33846 13.26385 10.29590 -0.000283 0.001888 -0.002312 2.26505 3.71564 11.02382 0.001937 0.001208 0.000598 1.23010 1.00820 10.85221 0.006345 -0.005087 -0.003026 4.70552 4.39342 5.10496 -0.008127 -0.000710 -0.001000 8.17597 7.41025 4.86960 -0.001199 0.008581 0.001411 2.02692 8.03995 9.15954 -0.001479 -0.004126 0.002348 5.93249 10.54630 9.39117 0.009709 0.004810 0.003080 6.19732 1.45488 3.14471 -0.010661 0.010581 -0.005691 10.52446 5.62065 9.00378 -0.001764 0.007770 0.004091 13.05506 4.86028 5.20810 -0.008001 0.001693 0.003686 8.77776 10.83370 6.93301 -0.001960 0.003810 0.011169 10.24226 9.63956 2.71411 -0.000465 0.004812 0.000695 1.35254 9.86895 11.91680 0.002898 0.003799 -0.003425 1.03343 5.22612 0.47304 -0.005275 -0.001400 0.001998 5.23136 10.31231 2.41518 0.002632 -0.007338 -0.005677 5.38549 11.56555 4.55380 -0.016811 -0.020049 -0.005969 2.20441 9.15381 6.18101 0.011899 0.008745 -0.017162 2.06224 7.89073 4.04260 -0.003954 -0.005352 0.002091 6.49056 11.49144 6.69497 0.002168 0.002573 0.004934 7.52036 0.07593 7.70270 0.010036 0.008741 0.003306 3.61577 1.72275 8.50296 -0.001912 0.008401 0.002717 2.58008 13.08087 7.50186 0.001223 0.000860 0.006104 5.37640 6.18073 9.69248 0.000003 0.005577 -0.001309 8.93307 3.27752 11.86746 -0.004902 -0.003668 0.006459 10.28406 7.66885 0.78960 0.000773 0.000404 -0.000147 12.04301 9.39104 0.84407 -0.001461 0.004572 0.004873 10.16635 11.43505 11.02483 0.005138 0.005687 -0.002778 8.41562 9.70193 10.93305 0.005006 -0.003075 -0.003363 1.25988 11.79295 0.10370 0.002210 -0.000197 0.000284 1.81885 12.47125 2.42836 0.008830 0.004301 -0.002014 11.08342 13.00301 3.24806 0.005342 0.004902 -0.000130 10.52708 12.22310 0.97240 0.006412 0.001979 0.000065 1.48976 1.82249 7.61449 -0.002172 -0.005438 0.003340 10.92117 12.16414 7.70219 -0.007466 -0.000563 -0.001554 9.80764 1.10022 11.94119 -0.006121 -0.001259 -0.004570 9.16367 1.87635 0.71460 0.006820 -0.005057 -0.000202 13.28892 2.66537 1.64421 -0.001062 -0.002061 0.002084 0.48668 1.84095 12.88542 0.010165 0.000950 -0.001351 8.97561 4.04530 1.17956 -0.002530 -0.003609 0.008603 7.05129 5.21372 2.22157 -0.000110 0.000653 -0.001817 8.49302 4.11788 6.12178 -0.001353 0.005619 0.005273 10.40395 2.89163 5.07037 -0.006364 0.003342 -0.003072 7.26161 9.05861 7.22322 -0.002041 0.002576 0.003068 3.13945 6.11348 7.15274 0.000968 -0.000476 -0.001549 1.12865 10.08286 9.28455 -0.002243 -0.008628 0.000830 13.43019 12.07224 9.93938 0.005457 -0.004017 -0.001922 3.58763 0.33404 11.54928 -0.004519 -0.010815 0.000662 4.75962 11.61921 11.04569 -0.001604 -0.011105 -0.000226 13.24347 3.35754 11.22668 -0.003285 0.000107 0.006070 11.51763 3.40861 9.43478 -0.002250 0.004611 -0.000953 1.17747 4.97576 6.91421 -0.004709 -0.009515 0.003675 2.91709 4.38615 8.57194 -0.000838 -0.005645 -0.002796 11.82577 7.24235 3.71459 -0.003879 0.001449 0.000297 9.74066 8.38003 8.21633 -0.005803 0.004130 0.006469 7.79526 10.59202 2.45102 0.004319 -0.001198 0.003474 6.36656 12.48505 1.73012 -0.004690 -0.003635 -0.003576 7.84565 1.44909 5.00366 0.002840 0.005880 0.007943 9.28976 12.95354 5.73127 0.003650 -0.004263 0.002578 3.99817 2.70831 3.03297 0.003682 0.005467 0.000110 2.82315 3.44482 0.95278 -0.006546 0.005652 0.003146 5.87391 1.53111 12.04877 -0.002219 -0.000415 -0.006503 7.06888 0.86971 0.62408 -0.005581 0.003619 -0.003384 11.27293 6.59414 10.34288 -0.004511 -0.001746 -0.000375 3.74838 2.85959 12.19376 -0.005161 -0.001367 -0.000015 ----------------------------------------------------------------------------------- total drift: -0.027453 -0.045138 0.035687 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4204317090 eV energy without entropy= -1428.4680875693 energy(sigma->0) = -1428.43631700 d Force = 0.3032760E-03[ 0.227E-03, 0.379E-03] d Energy = 0.3079473E-03-0.467E-05 d Force =-0.3561110E-01[-0.357E-01,-0.355E-01] d Ewald =-0.3561107E-01-0.328E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000308 1 .order -0.000303 -0.000379 -0.000227 (g-gl).g = 0.219E-02 g.g = 0.196E-02 gl.gl = 0.215E-02 g(Force) = 0.196E-02 g(Stress)= 0.000E+00 ortho =-0.252E-03 gamma = 1.01949 trial = 0.22259 opt step = 0.55437 (harmonic = 0.55437) maximal distance =0.00176813 next E = -1428.420596 (d E = -0.00047) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4158763E-04 (-0.1144090E-01) number of electron 692.0000015 magnetization augmentation part 29.5204500 magnetization free energy = -0.142842039704E+04 energy without entropy= -0.142846804010E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1828764E-03 (-0.2429326E-03) number of electron 692.0000015 magnetization augmentation part 29.5207417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9665 0.9665 free energy = -0.142842057992E+04 energy without entropy= -0.142846822832E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1388723E-04 (-0.7886955E-05) number of electron 692.0000015 magnetization augmentation part 29.5208822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 0.9893 1.9196 free energy = -0.142842056603E+04 energy without entropy= -0.142846823523E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 4) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.1635708E-06 (-0.3849452E-05) number of electron 692.0000015 magnetization augmentation part 29.5208822 magnetization free energy = -0.142842056586E+04 energy without entropy= -0.142846819454E+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 -55.1909 3 -55.2110 4 -57.1293 5 -55.0500 6 -55.2573 7 -55.2721 8 -55.1572 9 -57.1942 10 -57.2172 11 -55.3123 12 -54.3932 13 -54.2775 14 -55.8260 15 -54.3321 16 -54.4447 17 -55.6357 18 -54.2175 19 -54.3143 20 -55.3586 21 -54.3713 22 -54.2072 23 -57.3755 24 -55.4886 25 -55.4853 26 -57.4234 27 -55.3886 28 -55.4950 29 -55.4606 30 -55.3087 31 -57.3552 32 -57.4019 33 -55.2717 34 -54.0743 35 -54.0286 36 -55.3884 37 -53.8377 38 -54.1018 39 -55.5318 40 -54.0987 41 -54.2658 42 -55.2145 43 -54.2270 44 -54.0853 45 -57.2660 46 -55.2940 47 -55.3731 48 -57.2595 49 -55.2401 50 -55.4480 51 -55.2143 52 -55.1612 53 -56.9024 54 -57.4592 55 -55.3317 56 -54.1616 57 -54.2525 58 -55.6576 59 -54.1351 60 -54.2297 61 -55.9384 62 -54.3401 63 -54.5188 64 -55.3613 65 -54.6280 66 -54.4718 67 -57.1760 68 -55.3494 69 -55.3531 70 -57.2406 71 -55.1942 72 -55.2972 73 -55.3415 74 -55.2743 75 -57.2869 76 -57.1309 77 -55.2690 78 -54.1312 79 -54.1849 80 -55.7107 81 -54.0949 82 -54.1503 83 -56.4133 84 -54.9826 85 -54.9769 86 -55.9977 87 -55.1488 88 -54.5859 89 -57.8265 90 -55.5558 91 -55.5626 92 -57.6760 93 -55.3706 94 -55.3976 95 -55.3795 96 -55.3600 97 -57.3046 98 -57.2482 99 -55.3999 100 -54.4971 101 -54.3820 102 -55.8120 103 -54.2627 104 -54.4750 105 -55.4118 106 -53.7404 107 -53.8056 108 -53.6047 109 -53.9349 110 -54.0017 111 -70.2355 112 -70.5690 113 -70.8625 114 -70.8228 115 -70.6469 116 -70.5318 117 -70.5532 118 -70.6569 119 -71.1439 120 -70.7530 121 -77.2253 122 -75.7999 123 -75.7727 124 -75.8990 125 -75.9570 126 -76.8192 127 -76.0501 128 -76.1472 129 -76.1011 130 -76.1074 131 -77.2679 132 -76.0464 133 -75.8969 134 -75.4858 135 -75.7194 136 -77.1682 137 -75.8065 138 -75.9797 139 -75.9756 140 -75.8400 141 -77.0809 142 -76.6557 143 -76.4006 144 -76.0248 145 -75.9396 146 -37.9180 147 -38.0702 148 -37.5842 149 -37.5897 150 -37.7154 151 -37.7276 152 -37.4487 153 -37.4655 154 -37.7161 155 -37.6144 156 -38.3669 157 -38.1682 158 -37.2344 159 -37.3727 160 -36.9190 161 -37.2393 162 -37.2908 163 -37.3815 164 -37.5359 165 -37.3958 166 -38.2456 167 -38.0804 168 -37.2059 169 -37.6766 170 -37.3699 171 -37.4000 172 -37.5748 173 -37.6836 174 -37.9955 175 -37.8259 176 -38.1363 177 -38.2240 178 -37.2330 179 -37.6423 180 -37.3314 181 -37.1620 182 -37.8338 183 -38.0674 184 -38.1480 185 -37.7114 186 -38.2868 187 -38.3265 188 -37.6603 189 -37.7031 190 -37.5536 191 -37.7726 192 -36.8340 193 -37.0008 194 -37.2960 195 -37.5352 196 -39.8199 197 -36.7724 E-fermi : -0.3403 XC(G=0): -7.3932 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9519 2.00000 2 -22.6680 2.00000 3 -22.6326 2.00000 4 -22.5985 2.00000 5 -22.5853 2.00000 6 -22.5337 2.00000 7 -22.5189 2.00000 8 -22.4934 2.00000 9 -22.4194 2.00000 10 -22.3989 2.00000 11 -22.3596 2.00000 12 -22.3561 2.00000 13 -22.3143 2.00000 14 -22.2481 2.00000 15 -22.1852 2.00000 16 -22.0578 2.00000 17 -22.0411 2.00000 18 -21.9353 2.00000 19 -21.8862 2.00000 20 -21.8520 2.00000 21 -21.8403 2.00000 22 -21.8144 2.00000 23 -21.7554 2.00000 24 -21.6987 2.00000 25 -21.4554 2.00000 26 -20.2451 2.00000 27 -19.9117 2.00000 28 -19.8483 2.00000 29 -19.8335 2.00000 30 -19.7349 2.00000 31 -19.6970 2.00000 32 -19.6874 2.00000 33 -19.6620 2.00000 34 -19.6203 2.00000 35 -19.3440 2.00000 36 -18.1242 2.00000 37 -18.0595 2.00000 38 -17.9331 2.00000 39 -17.8959 2.00000 40 -17.7100 2.00000 41 -17.2440 2.00000 42 -17.0911 2.00000 43 -17.0745 2.00000 44 -16.9322 2.00000 45 -16.8604 2.00000 46 -16.8041 2.00000 47 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146 -8.0976 2.00000 147 -8.0611 2.00000 148 -8.0356 2.00000 149 -7.9738 2.00000 150 -7.8649 2.00000 151 -7.8208 2.00000 152 -7.8041 2.00000 153 -7.7542 2.00000 154 -7.7431 2.00000 155 -7.6732 2.00000 156 -7.6289 2.00000 157 -7.5835 2.00000 158 -7.5274 2.00000 159 -7.4851 2.00000 160 -7.3823 2.00000 161 -7.3454 2.00000 162 -7.3012 2.00000 163 -7.2572 2.00000 164 -7.1706 2.00000 165 -7.1499 2.00000 166 -7.1121 2.00000 167 -7.0958 2.00000 168 -7.0764 2.00000 169 -7.0713 2.00000 170 -7.0579 2.00000 171 -7.0046 2.00000 172 -6.9842 2.00000 173 -6.9718 2.00000 174 -6.9596 2.00000 175 -6.9189 2.00000 176 -6.8880 2.00000 177 -6.8677 2.00000 178 -6.8455 2.00000 179 -6.8095 2.00000 180 -6.7784 2.00000 181 -6.7669 2.00000 182 -6.7501 2.00000 183 -6.7003 2.00000 184 -6.6931 2.00000 185 -6.6424 2.00000 186 -6.6384 2.00000 187 -6.6139 2.00000 188 -6.5920 2.00000 189 -6.5416 2.00000 190 -6.5264 2.00000 191 -6.4741 2.00000 192 -6.4323 2.00000 193 -6.4121 2.00000 194 -6.3907 2.00000 195 -6.3516 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 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.302 0.005 -0.004 8.418 -0.008 0.004 -0.002 -0.003 0.005 -4.289 0.002 -0.008 8.396 -0.004 -0.003 -0.005 -0.004 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 9.131 -4.360 -0.450 -0.026 -0.317 -0.105 -0.003 -0.071 -4.360 2.234 0.284 0.049 0.242 0.067 0.002 0.046 -0.450 0.284 1.881 -0.204 0.251 0.203 -0.040 0.036 -0.026 0.049 -0.204 1.400 0.205 -0.040 0.119 0.027 -0.317 0.242 0.251 0.205 1.532 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.9853400 -12.6869617 -16.3092012 1.2284820 -1.1160601 4.2539071 in kB -11.8476405 -8.3573934 -10.7435030 0.8092487 -0.7351921 2.8022135 external PRESSURE = -10.3161790 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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entropy= -1428.4681945424 energy(sigma->0) = -1428.43644209 d Force = 0.1182547E-03[-0.102E-03, 0.339E-03] d Energy = 0.1341559E-03-0.159E-04 d Force =-0.5335693E-01[-0.535E-01,-0.532E-01] d Ewald =-0.5335671E-01-0.222E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2051516E-03 (-0.7490854E-02) number of electron 692.0000014 magnetization augmentation part 29.5206165 magnetization free energy = -0.142842077118E+04 energy without entropy= -0.142846851970E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1380346E-03 (-0.1733907E-03) number of electron 692.0000014 magnetization augmentation part 29.5208066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9325 0.9325 free energy = -0.142842090921E+04 energy without entropy= -0.142846870074E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 3) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) : 0.1073636E-04 (-0.4318426E-05) number of electron 692.0000014 magnetization augmentation part 29.5207752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4766 0.9939 1.9593 free energy = -0.142842089848E+04 energy without entropy= -0.142846870543E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 4) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.9724681E-06 (-0.2474214E-05) number of electron 692.0000014 magnetization augmentation part 29.5207752 magnetization free energy = -0.142842089751E+04 energy without entropy= -0.142846873767E+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 -55.1913 3 -55.2112 4 -57.1294 5 -55.0502 6 -55.2579 7 -55.2728 8 -55.1576 9 -57.1940 10 -57.2173 11 -55.3106 12 -54.3919 13 -54.2754 14 -55.8255 15 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1.03809 5.77754 4.86916 Local -10747.57113-18292.19416-12233.02663 542.01017 -3326.09890 -1227.50778 n-local -1260.45960 -1259.21136 -1258.58394 -8.13504 -0.11756 -5.12435 augment 137.01166 139.30274 140.77615 -0.39918 2.29028 0.23578 Kinetic 11611.22581 11711.72176 11664.28840 -19.20706 -80.33382 -75.12245 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.9563395 -12.7433108 -16.2805864 1.2312178 -1.0905543 4.2933084 in kB -11.8285368 -8.3945127 -10.7246532 0.8110509 -0.7183904 2.8281686 external PRESSURE = -10.3159009 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 13.403385510 0.000000000 0.000000000 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0.342E-04 0.102E-03 ----------------------------------------------------------------------------------------------- 0.840E+01 0.564E+01 0.606E+02 -.757E-12 -.576E-12 -.593E-12 -.841E+01 -.568E+01 -.606E+02 -.861E-02 -.106E-01 -.154E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.58909 5.95491 11.87573 0.004774 -0.006136 0.006593 0.28933 6.64782 12.47009 -0.005592 -0.003760 -0.000341 0.38193 7.92060 11.88923 -0.010239 -0.005162 -0.010033 12.77374 8.03781 10.85678 0.008042 0.000361 0.003378 1.30951 8.86039 12.32303 -0.003024 -0.009213 0.000948 2.12366 8.44130 13.36808 0.006767 0.003265 0.003640 2.04572 7.15845 0.45799 0.006728 0.000042 0.011670 1.13125 6.21074 0.01653 -0.011492 -0.001630 -0.009798 2.89675 7.12453 1.67402 0.010055 0.007082 0.019050 3.02136 9.26807 0.73799 0.015095 0.007208 0.018495 3.65863 9.01582 3.10573 -0.000008 -0.000106 -0.012987 4.59303 10.03860 3.25276 -0.006032 -0.009328 -0.002883 4.67515 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-0.004382 -0.003632 12.15424 0.20536 8.76223 -0.003495 -0.000993 0.008293 11.78676 12.82902 7.67243 0.004145 0.001017 -0.010546 11.45411 0.31497 10.05290 -0.004617 -0.006855 -0.002539 0.04991 1.48651 10.20795 -0.001789 0.009200 0.006428 11.92317 1.46418 12.21786 -0.000827 -0.003599 -0.001358 10.57425 1.47370 12.61757 -0.007981 0.002077 0.005433 10.21139 1.91619 0.41742 -0.000724 0.003837 0.010023 11.18504 2.38150 1.30289 0.001762 -0.004572 -0.008949 12.52945 2.34847 0.92750 0.001677 0.002231 0.003296 12.89987 1.88061 13.14142 0.003399 0.002267 0.000246 9.79188 3.36818 3.06179 -0.012994 0.007623 0.004777 8.84205 4.00650 2.25707 -0.005025 0.001670 -0.001311 7.77064 4.68228 2.84612 -0.002104 -0.002293 -0.006473 7.63898 4.72356 4.23190 0.011502 0.001773 -0.000203 8.58580 4.07049 5.03387 0.002094 -0.002338 0.006255 9.65190 3.39171 4.45736 -0.002612 0.002016 0.003247 5.40219 5.34334 5.39329 0.005234 -0.005738 -0.009810 5.12707 6.48106 6.34274 -0.011779 0.006982 0.008428 6.23704 7.33437 6.33764 -0.005780 -0.002764 -0.000383 7.17935 6.85066 5.30755 0.004868 0.004306 -0.002476 6.38675 8.40746 7.21182 -0.004262 0.013290 0.009310 5.31897 8.60850 8.07428 0.003371 -0.007572 -0.008231 4.16389 7.82494 8.03060 0.002926 -0.002369 -0.009384 4.03506 6.72930 7.17452 -0.007945 -0.009760 -0.004949 3.16479 8.44206 8.94743 -0.000392 -0.001683 -0.001726 5.12239 9.70280 9.05334 0.011378 0.002908 -0.000904 3.06293 10.72762 10.02564 -0.013281 0.012444 0.008085 1.70060 10.88172 9.74774 -0.011295 -0.006686 -0.004512 1.02876 12.04773 10.10163 0.007128 -0.000427 -0.004004 1.73186 13.12497 10.64677 0.004268 -0.006320 0.000401 3.06084 12.93175 11.03558 0.017053 -0.010633 0.002044 3.71972 11.73586 10.75265 0.001771 -0.013915 -0.005751 1.50076 3.63542 10.05536 -0.006172 -0.007614 0.006264 0.10047 3.05935 10.21539 0.000405 0.005949 -0.006712 12.57329 3.57838 9.22852 0.001875 -0.004250 0.007379 12.96970 4.27694 8.14013 0.014134 -0.002810 0.006148 0.90712 4.50267 7.85856 -0.004665 0.000466 -0.003583 1.86564 4.16796 8.75237 -0.009290 0.003167 -0.011697 11.07752 5.82705 7.92448 -0.011912 0.013339 0.004229 10.87241 6.95270 7.01036 0.000861 0.000985 -0.007483 11.51696 6.66690 5.79772 -0.010374 0.009158 -0.001191 12.30302 5.42249 5.98475 -0.004943 0.002104 -0.005614 11.39223 7.49245 4.68327 0.003145 -0.009059 -0.004770 10.63433 8.63832 4.89974 -0.007386 -0.002564 0.011154 10.11280 8.97072 6.15227 0.001627 -0.004035 -0.004490 10.19086 8.13524 7.25370 -0.012922 0.005333 0.001983 9.33474 10.21708 6.02835 0.002511 0.003971 0.001705 10.10033 9.62128 3.92205 0.000337 0.003285 -0.003103 8.61369 11.64737 4.14654 -0.002308 0.003853 0.009315 7.81748 11.53192 3.00333 0.000235 -0.002980 0.002097 7.02180 12.60111 2.59279 -0.002498 0.005941 -0.001879 7.02443 0.38498 3.33872 0.001541 0.001032 0.001324 7.86245 0.51303 4.45109 0.010070 0.001462 0.013790 8.65873 12.85805 4.84991 0.000012 -0.000066 0.002214 5.57654 1.73618 1.94045 -0.001077 0.003906 0.009175 4.38602 2.46026 2.04407 -0.002214 0.001730 -0.002616 3.74298 2.86457 0.87745 -0.009874 0.004582 -0.003881 4.26789 2.53966 13.09381 -0.004974 0.006500 0.000637 5.45482 1.81209 13.01532 -0.003879 -0.002289 -0.006504 6.12959 1.41752 0.69855 -0.003259 0.000233 0.002002 12.05441 6.84664 10.95595 -0.004550 -0.002619 0.002209 3.40304 8.44071 1.83034 -0.010287 -0.007204 -0.005721 6.19428 2.14137 8.82782 -0.002720 -0.013881 -0.002530 8.39712 7.41812 12.37899 0.001854 0.012218 0.004608 13.39582 12.95116 4.39558 0.002763 -0.002589 -0.001734 12.28082 1.04902 10.90215 0.013167 0.005117 -0.001629 6.71233 5.60013 4.88523 -0.019095 -0.023811 -0.007160 3.76736 9.60554 9.49117 -0.009972 0.002090 0.003270 12.04571 4.99231 7.33077 0.013996 -0.007981 -0.019229 9.31014 10.53110 4.66634 -0.002790 0.002955 -0.003638 3.77814 11.02882 6.72007 -0.005606 -0.001417 -0.002826 12.15767 4.83672 12.12595 -0.003389 -0.006510 -0.001682 12.53679 8.94057 10.06640 0.000298 -0.001254 0.001239 3.09101 6.19577 2.44327 -0.003463 -0.009335 -0.006691 3.33038 10.44115 0.60120 -0.001551 0.001602 -0.013458 12.27149 11.43001 12.63379 0.005886 0.000349 0.001228 7.74851 1.02803 10.19337 0.003476 -0.006129 0.009727 4.80711 3.81918 7.97231 0.004399 0.001015 -0.000775 9.75498 5.71937 13.29453 0.003049 -0.001814 0.004573 6.48622 8.40038 11.41374 -0.004793 0.013359 -0.003113 10.94071 2.75697 2.61535 0.006402 -0.004931 -0.001243 11.94909 11.22422 5.04509 -0.003402 -0.003111 -0.000796 1.51776 1.26822 4.58382 0.006760 0.000913 0.003224 10.33853 13.26516 10.29538 -0.005354 -0.002731 -0.001694 2.26521 3.71619 11.02344 0.002732 0.001087 -0.003176 1.23056 1.00757 10.85206 -0.001344 0.011308 0.000115 4.70489 4.39329 5.10429 -0.004375 0.000400 -0.001876 8.17500 7.41046 4.86942 0.002547 0.008684 0.000216 2.02691 8.03946 9.16045 -0.000799 -0.003621 0.000559 5.93285 10.54561 9.39112 0.003396 0.002188 0.001884 6.19688 1.45565 3.14425 -0.001931 0.004308 0.006851 10.52438 5.62114 9.00334 -0.003625 0.002962 0.014628 13.05397 4.85976 5.20756 0.001920 -0.006496 0.000359 8.77819 10.83356 6.93391 -0.003141 0.003926 0.004377 10.24227 9.64016 2.71430 -0.003429 0.007350 0.001328 1.35275 9.86790 11.91683 0.001869 0.009510 -0.007086 1.03267 5.22620 0.47338 -0.004858 -0.011582 0.007255 5.23110 10.31141 2.41580 0.012566 -0.001433 -0.016007 5.38468 11.56470 4.55389 0.004034 0.003197 -0.002827 2.20390 9.15373 6.17971 -0.009194 0.002784 0.010684 2.06180 7.89058 4.04222 -0.007673 -0.008312 0.002813 6.49076 11.49141 6.69569 -0.000706 0.004710 0.003743 7.51987 0.07583 7.70230 0.010782 0.007011 0.003605 3.61580 1.72298 8.50278 -0.001870 0.007818 0.003926 2.58054 13.08099 7.50328 0.001375 -0.000068 0.003287 5.37692 6.18190 9.69259 0.005160 -0.004889 -0.000838 8.93215 3.27756 11.86896 -0.011006 0.005166 0.003529 10.28434 7.67037 0.79039 0.000133 -0.002822 0.000805 12.04303 9.39201 0.84411 -0.002074 0.003259 0.004926 10.16730 11.43520 11.02369 0.005340 -0.003607 0.004725 8.41689 9.70163 10.93323 0.002326 -0.000659 -0.008050 1.26138 11.79316 0.10370 -0.002685 0.001788 0.005814 1.81975 12.47158 2.42831 0.009960 0.004046 0.000280 11.08456 13.00345 3.24756 0.002373 0.005318 0.002790 10.52822 12.22370 0.97199 0.008306 0.001638 0.000640 1.49043 1.82193 7.61497 0.006190 -0.000362 0.001759 10.92107 12.16499 7.70202 -0.003528 0.003170 -0.000883 9.80732 1.09998 11.94176 -0.000905 0.000317 -0.002868 9.16396 1.87552 0.71519 0.007834 -0.004330 -0.001669 13.28893 2.66484 1.64426 -0.000248 -0.001129 0.001842 0.48650 1.84065 12.88534 0.005542 0.001329 0.000238 8.97543 4.04477 1.17938 -0.001552 -0.002977 0.004887 7.05120 5.21320 2.22087 0.001048 -0.000213 -0.001560 8.49283 4.11830 6.12131 -0.001903 0.005617 0.000173 10.40392 2.89185 5.07051 -0.011531 0.007509 -0.006532 7.26088 9.05835 7.22340 -0.003232 -0.002377 -0.000539 3.13881 6.11307 7.15204 0.006347 0.005690 0.000282 1.12828 10.08216 9.28494 -0.000438 -0.004740 0.001255 13.43066 12.07154 9.93922 -0.005950 -0.001409 -0.003538 3.58794 0.33260 11.54992 -0.006196 -0.007833 0.001824 4.75893 11.61775 11.04625 0.005003 -0.008957 0.002573 13.24408 3.35696 11.22699 0.000162 0.000324 -0.007072 11.51778 3.40886 9.43564 -0.002221 0.006588 -0.003789 1.17711 4.97451 6.91335 -0.001792 -0.005886 -0.001212 2.91725 4.38619 8.57114 -0.000132 -0.006764 -0.003995 11.82538 7.24205 3.71417 -0.006183 0.003973 0.001588 9.74068 8.37970 8.21644 0.001791 -0.000609 -0.008313 7.79498 10.59275 2.45157 0.003119 -0.006994 -0.001580 6.36673 12.48534 1.73120 -0.008381 -0.003235 -0.009136 7.84605 1.44983 5.00427 0.000738 -0.007307 -0.002154 9.28955 12.95414 5.73101 0.006458 -0.003828 0.007931 3.99787 2.71016 3.03233 0.002996 0.005193 0.005574 2.82246 3.44562 0.95229 0.002552 0.000063 0.002520 5.87270 1.53108 12.04885 0.002579 -0.002729 -0.011400 7.06829 0.87071 0.62374 0.004233 -0.003225 -0.003271 11.27277 6.59410 10.34334 -0.010574 -0.004582 -0.004902 3.74733 2.85938 12.19341 -0.003449 -0.002811 -0.000744 ----------------------------------------------------------------------------------- total drift: -0.018651 -0.047756 0.040280 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4208975059 eV energy without entropy= -1428.4687376690 energy(sigma->0) = -1428.43684423 d Force = 0.3068553E-03[ 0.174E-03, 0.439E-03] d Energy = 0.3316409E-03-0.248E-04 d Force = 0.7602561E+00[ 0.760E+00, 0.761E+00] d Ewald = 0.7602566E+00-0.469E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000332 1 .order -0.000307 -0.000439 -0.000174 (g-gl).g = 0.206E-02 g.g = 0.224E-02 gl.gl = 0.196E-02 g(Force) = 0.224E-02 g(Stress)= 0.000E+00 ortho =-0.307E-03 gamma = 1.05158 trial = 0.22973 opt step = 0.38080 (harmonic = 0.38080) maximal distance =0.00142701 next E = -1428.420930 (d E = -0.00036) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1380678E-04 (-0.3243033E-02) number of electron 692.0000013 magnetization augmentation part 29.5206322 magnetization free energy = -0.142842091229E+04 energy without entropy= -0.142846883029E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.5996854E-04 (-0.7520626E-04) number of electron 692.0000013 magnetization augmentation part 29.5207795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9393 0.9393 free energy = -0.142842097225E+04 energy without entropy= -0.142846894370E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.4822286E-05 (-0.1640358E-05) number of electron 692.0000013 magnetization augmentation part 29.5207795 magnetization free energy = -0.142842096743E+04 energy without entropy= -0.142846895284E+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 -57.1056 2 -55.1918 3 -55.2112 4 -57.1293 5 -55.0498 6 -55.2581 7 -55.2733 8 -55.1580 9 -57.1932 10 -57.2166 11 -55.3088 12 -54.3905 13 -54.2738 14 -55.8253 15 -54.3281 16 -54.4426 17 -55.6365 18 -54.2183 19 -54.3142 20 -55.3587 21 -54.3716 22 -54.2076 23 -57.3761 24 -55.4892 25 -55.4860 26 -57.4227 27 -55.3888 28 -55.4946 29 -55.4601 30 -55.3085 31 -57.3554 32 -57.4033 33 -55.2724 34 -54.0749 35 -54.0288 36 -55.3891 37 -53.8391 38 -54.1017 39 -55.5325 40 -54.0999 41 -54.2670 42 -55.2156 43 -54.2276 44 -54.0858 45 -57.2672 46 -55.2929 47 -55.3729 48 -57.2589 49 -55.2398 50 -55.4474 51 -55.2129 52 -55.1603 53 -56.9025 54 -57.4588 55 -55.3317 56 -54.1619 57 -54.2525 58 -55.6572 59 -54.1351 60 -54.2299 61 -55.9384 62 -54.3406 63 -54.5193 64 -55.3621 65 -54.6281 66 -54.4722 67 -57.1767 68 -55.3487 69 -55.3522 70 -57.2409 71 -55.1929 72 -55.2965 73 -55.3416 74 -55.2740 75 -57.2862 76 -57.1305 77 -55.2676 78 -54.1302 79 -54.1838 80 -55.7105 81 -54.0938 82 -54.1488 83 -56.4135 84 -54.9819 85 -54.9764 86 -55.9976 87 -55.1483 88 -54.5859 89 -57.8262 90 -55.5562 91 -55.5633 92 -57.6774 93 -55.3714 94 -55.3982 95 -55.3801 96 -55.3602 97 -57.3047 98 -57.2505 99 -55.4027 100 -54.4983 101 -54.3832 102 -55.8138 103 -54.2655 104 -54.4763 105 -55.4134 106 -53.7405 107 -53.8058 108 -53.6051 109 -53.9346 110 -54.0013 111 -70.2346 112 -70.5665 113 -70.8616 114 -70.8248 115 -70.6487 116 -70.5300 117 -70.5552 118 -70.6557 119 -71.1456 120 -70.7576 121 -77.2281 122 -75.8003 123 -75.7739 124 -75.8968 125 -75.9556 126 -76.8208 127 -76.0513 128 -76.1447 129 -76.1015 130 -76.1094 131 -77.2665 132 -76.0491 133 -75.8937 134 -75.4878 135 -75.7205 136 -77.1693 137 -75.8093 138 -75.9782 139 -75.9754 140 -75.8394 141 -77.0841 142 -76.6525 143 -76.4042 144 -76.0198 145 -75.9427 146 -37.9162 147 -38.0712 148 -37.5831 149 -37.5965 150 -37.7209 151 -37.7270 152 -37.4484 153 -37.4627 154 -37.7158 155 -37.6140 156 -38.3663 157 -38.1686 158 -37.2367 159 -37.3716 160 -36.9191 161 -37.2402 162 -37.2918 163 -37.3812 164 -37.5365 165 -37.3962 166 -38.2489 167 -38.0769 168 -37.2032 169 -37.6779 170 -37.3704 171 -37.3973 172 -37.5780 173 -37.6828 174 -37.9935 175 -37.8271 176 -38.1346 177 -38.2256 178 -37.2338 179 -37.6416 180 -37.3325 181 -37.1624 182 -37.8293 183 -38.0669 184 -38.1509 185 -37.7107 186 -38.2884 187 -38.3225 188 -37.6624 189 -37.7009 190 -37.5520 191 -37.7740 192 -36.8351 193 -36.9994 194 -37.2959 195 -37.5372 196 -39.8196 197 -36.7737 E-fermi : -0.3417 XC(G=0): -7.3932 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9500 2.00000 2 -22.6696 2.00000 3 -22.6371 2.00000 4 -22.5952 2.00000 5 -22.5830 2.00000 6 -22.5355 2.00000 7 -22.5208 2.00000 8 -22.4922 2.00000 9 -22.4230 2.00000 10 -22.3994 2.00000 11 -22.3591 2.00000 12 -22.3512 2.00000 13 -22.3125 2.00000 14 -22.2472 2.00000 15 -22.1840 2.00000 16 -22.0564 2.00000 17 -22.0434 2.00000 18 -21.9310 2.00000 19 -21.8830 2.00000 20 -21.8459 2.00000 21 -21.8388 2.00000 22 -21.8177 2.00000 23 -21.7618 2.00000 24 -21.6984 2.00000 25 -21.4573 2.00000 26 -20.2469 2.00000 27 -19.9107 2.00000 28 -19.8500 2.00000 29 -19.8353 2.00000 30 -19.7358 2.00000 31 -19.6980 2.00000 32 -19.6836 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-0.005001 -0.014898 12.27188 11.43008 12.63371 0.007274 0.000958 0.002514 7.74839 1.02809 10.19393 0.002495 -0.006212 0.011800 4.80743 3.81932 7.97221 0.010495 -0.000120 0.002789 9.75467 5.71959 13.29481 0.006908 -0.002136 0.009936 6.48601 8.40053 11.41386 -0.004670 0.014490 -0.001748 10.94082 2.75697 2.61532 0.003626 -0.003253 0.000682 11.94925 11.22436 5.04512 -0.008670 -0.012664 -0.003870 1.51814 1.26822 4.58383 -0.002258 -0.009021 0.009099 10.33862 13.26555 10.29520 -0.018544 -0.006588 0.000772 2.26526 3.71634 11.02332 0.004497 0.001568 -0.001994 1.23069 1.00742 10.85202 -0.002172 0.014815 0.001410 4.70474 4.39333 5.10412 -0.009776 -0.007263 -0.005725 8.17478 7.41058 4.86937 -0.001828 0.005917 0.000574 2.02687 8.03931 9.16071 0.002965 -0.003673 0.000559 5.93298 10.54543 9.39112 0.002791 0.000595 0.001664 6.19671 1.45592 3.14410 0.004288 -0.001052 0.013351 10.52431 5.62128 9.00336 0.001448 0.004566 0.005142 13.05361 4.85963 5.20748 0.009354 -0.013289 -0.008754 8.77822 10.83362 6.93432 0.008186 -0.008316 -0.015044 10.24226 9.64035 2.71440 -0.003250 0.008904 -0.004824 1.35282 9.86766 11.91680 0.001313 0.007776 -0.007013 1.03244 5.22618 0.47351 -0.004832 -0.011782 0.007303 5.23107 10.31114 2.41591 0.014443 -0.000055 -0.017211 5.38442 11.56441 4.55389 0.012793 0.013033 -0.001470 2.20377 9.15374 6.17933 -0.016436 0.000717 0.019975 2.06165 7.89050 4.04212 -0.008806 -0.009035 0.003254 6.49081 11.49142 6.69590 -0.001134 0.005119 0.003326 7.51979 0.07584 7.70220 0.008166 0.006644 0.003651 3.61579 1.72308 8.50274 -0.001058 0.007165 0.004061 2.58068 13.08103 7.50370 0.001096 -0.000433 0.002603 5.37709 6.18221 9.69263 0.005279 -0.006286 -0.001500 8.93185 3.27759 11.86939 -0.010407 0.005635 0.004363 10.28442 7.67079 0.79060 -0.000206 -0.004909 0.002264 12.04304 9.39229 0.84415 -0.002875 0.003196 0.004013 10.16759 11.43523 11.02338 0.005195 -0.005738 0.005824 8.41725 9.70154 10.93326 0.001092 -0.000565 -0.009592 1.26178 11.79323 0.10373 -0.002695 0.001995 0.006436 1.82005 12.47169 2.42829 0.008766 0.003912 0.000412 11.08490 13.00359 3.24743 0.001708 0.005355 0.003125 10.52857 12.22388 0.97188 0.008338 0.001471 0.000183 1.49062 1.82176 7.61511 0.010058 0.001976 0.001067 10.92102 12.16522 7.70197 -0.001309 0.005054 -0.001102 9.80721 1.09990 11.94189 0.002064 0.001702 -0.000536 9.16407 1.87527 0.71534 0.006898 -0.004080 -0.001157 13.28893 2.66469 1.64428 -0.000226 -0.000821 0.001944 0.48650 1.84058 12.88532 0.001674 0.001482 0.001157 8.97536 4.04462 1.17937 -0.000920 -0.002803 0.001426 7.05118 5.21306 2.22067 0.001434 -0.000799 -0.001354 8.49277 4.11844 6.12119 -0.002041 0.005517 -0.001450 10.40386 2.89195 5.07052 -0.011098 0.007505 -0.006255 7.26066 9.05827 7.22345 -0.002603 -0.002792 -0.001471 3.13866 6.11298 7.15184 0.004651 0.005390 0.000720 1.12818 10.08195 9.28506 -0.001074 -0.005264 0.000568 13.43077 12.07133 9.93916 -0.007489 -0.000442 -0.003709 3.58798 0.33215 11.55010 -0.004882 -0.005461 0.003625 4.75875 11.61731 11.04641 0.006682 -0.009063 0.003226 13.24424 3.35680 11.22708 0.001580 0.000137 -0.012147 11.51782 3.40895 9.43586 -0.002428 0.006976 -0.004248 1.17699 4.97413 6.91312 -0.000487 -0.004141 -0.004514 2.91730 4.38617 8.57090 -0.001201 -0.007344 -0.004550 11.82525 7.24198 3.71407 -0.006014 0.004053 -0.000104 9.74068 8.37961 8.21646 0.003663 -0.001889 -0.012348 7.79492 10.59294 2.45173 0.002551 -0.008319 -0.002917 6.36674 12.48540 1.73145 -0.007221 -0.002245 -0.007397 7.84616 1.45003 5.00444 0.000181 -0.011269 -0.005110 9.28952 12.95429 5.73096 0.007015 -0.003757 0.009254 3.99781 2.71069 3.03217 0.002158 0.005648 0.007564 2.82227 3.44585 0.95216 0.004500 -0.001056 0.002101 5.87237 1.53107 12.04883 0.003526 -0.003260 -0.012002 7.06812 0.87099 0.62363 0.007665 -0.005476 -0.003433 11.27269 6.59407 10.34345 -0.011708 -0.005556 -0.005709 3.74702 2.85931 12.19332 -0.003567 -0.002840 -0.001766 ----------------------------------------------------------------------------------- total drift: -0.016522 -0.049093 0.042317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4209674314 eV energy without entropy= -1428.4689528410 energy(sigma->0) = -1428.43696257 d Force = 0.6619903E-04[ 0.178E-04, 0.115E-03] d Energy = 0.6992550E-04-0.373E-05 d Force = 0.4995977E+00[ 0.499E+00, 0.500E+00] d Ewald = 0.4995979E+00-0.239E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2521086E-03 (-0.4438032E-02) number of electron 692.0000013 magnetization augmentation part 29.5203317 magnetization free energy = -0.142842122436E+04 energy without entropy= -0.142846919310E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.7068388E-04 (-0.9398005E-04) number of electron 692.0000013 magnetization augmentation part 29.5204391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9624 0.9624 free energy = -0.142842129505E+04 energy without entropy= -0.142846929327E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 3) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.6695445E-05 (-0.2701550E-05) number of electron 692.0000013 magnetization augmentation part 29.5204391 magnetization free energy = -0.142842128835E+04 energy without entropy= -0.142846928724E+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 -55.1912 3 -55.2108 4 -57.1286 5 -55.0491 6 -55.2568 7 -55.2721 8 -55.1573 9 -57.1942 10 -57.2173 11 -55.3085 12 -54.3901 13 -54.2729 14 -55.8245 15 -54.3276 16 -54.4422 17 -55.6365 18 -54.2182 19 -54.3142 20 -55.3586 21 -54.3717 22 -54.2074 23 -57.3759 24 -55.4889 25 -55.4860 26 -57.4229 27 -55.3887 28 -55.4946 29 -55.4605 30 -55.3086 31 -57.3549 32 -57.4031 33 -55.2726 34 -54.0753 35 -54.0290 36 -55.3894 37 -53.8397 38 -54.1019 39 -55.5328 40 -54.1001 41 -54.2673 42 -55.2157 43 -54.2279 44 -54.0859 45 -57.2670 46 -55.2929 47 -55.3729 48 -57.2594 49 -55.2395 50 -55.4473 51 -55.2129 52 -55.1604 53 -56.9024 54 -57.4588 55 -55.3319 56 -54.1622 57 -54.2524 58 -55.6569 59 -54.1350 60 -54.2300 61 -55.9382 62 -54.3411 63 -54.5197 64 -55.3629 65 -54.6286 66 -54.4726 67 -57.1758 68 -55.3484 69 -55.3519 70 -57.2418 71 -55.1926 72 -55.2959 73 -55.3415 74 -55.2735 75 -57.2852 76 -57.1304 77 -55.2670 78 -54.1299 79 -54.1837 80 -55.7100 81 -54.0937 82 -54.1483 83 -56.4138 84 -54.9824 85 -54.9765 86 -55.9975 87 -55.1474 88 -54.5859 89 -57.8268 90 -55.5565 91 -55.5637 92 -57.6763 93 -55.3719 94 -55.3987 95 -55.3800 96 -55.3604 97 -57.3057 98 -57.2506 99 -55.4026 100 -54.4984 101 -54.3834 102 -55.8143 103 -54.2659 104 -54.4765 105 -55.4135 106 -53.7406 107 -53.8057 108 -53.6050 109 -53.9347 110 -54.0015 111 -70.2330 112 -70.5680 113 -70.8609 114 -70.8241 115 -70.6492 116 -70.5304 117 -70.5553 118 -70.6535 119 -71.1443 120 -70.7567 121 -77.2282 122 -75.8005 123 -75.7732 124 -75.8982 125 -75.9567 126 -76.8209 127 -76.0515 128 -76.1452 129 -76.1005 130 -76.1094 131 -77.2648 132 -76.0482 133 -75.8945 134 -75.4876 135 -75.7208 136 -77.1683 137 -75.8071 138 -75.9806 139 -75.9744 140 -75.8402 141 -77.0846 142 -76.6545 143 -76.4019 144 -76.0219 145 -75.9427 146 -37.9130 147 -38.0693 148 -37.5797 149 -37.5938 150 -37.7169 151 -37.7249 152 -37.4492 153 -37.4635 154 -37.7147 155 -37.6144 156 -38.3684 157 -38.1717 158 -37.2380 159 -37.3717 160 -36.9212 161 -37.2419 162 -37.2940 163 -37.3819 164 -37.5365 165 -37.3965 166 -38.2493 167 -38.0759 168 -37.2036 169 -37.6798 170 -37.3711 171 -37.3975 172 -37.5790 173 -37.6839 174 -37.9948 175 -37.8287 176 -38.1358 177 -38.2282 178 -37.2348 179 -37.6395 180 -37.3333 181 -37.1618 182 -37.8296 183 -38.0668 184 -38.1511 185 -37.7099 186 -38.2906 187 -38.3251 188 -37.6626 189 -37.7008 190 -37.5547 191 -37.7732 192 -36.8337 193 -37.0011 194 -37.2954 195 -37.5362 196 -39.8175 197 -36.7737 E-fermi : -0.3418 XC(G=0): -7.3932 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9492 2.00000 2 -22.6682 2.00000 3 -22.6376 2.00000 4 -22.5921 2.00000 5 -22.5830 2.00000 6 -22.5334 2.00000 7 -22.5211 2.00000 8 -22.4927 2.00000 9 -22.4212 2.00000 10 -22.3991 2.00000 11 -22.3593 2.00000 12 -22.3533 2.00000 13 -22.3117 2.00000 14 -22.2470 2.00000 15 -22.1833 2.00000 16 -22.0570 2.00000 17 -22.0412 2.00000 18 -21.9331 2.00000 19 -21.8833 2.00000 20 -21.8487 2.00000 21 -21.8390 2.00000 22 -21.8168 2.00000 23 -21.7599 2.00000 24 -21.6978 2.00000 25 -21.4570 2.00000 26 -20.2450 2.00000 27 -19.9100 2.00000 28 -19.8488 2.00000 29 -19.8356 2.00000 30 -19.7357 2.00000 31 -19.6980 2.00000 32 -19.6858 2.00000 33 -19.6624 2.00000 34 -19.6182 2.00000 35 -19.3419 2.00000 36 -18.1259 2.00000 37 -18.0602 2.00000 38 -17.9323 2.00000 39 -17.8955 2.00000 40 -17.7089 2.00000 41 -17.2449 2.00000 42 -17.0918 2.00000 43 -17.0747 2.00000 44 -16.9336 2.00000 45 -16.8597 2.00000 46 -16.8030 2.00000 47 -16.7266 2.00000 48 -16.6479 2.00000 49 -16.5495 2.00000 50 -16.3571 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2.00000 101 -11.1295 2.00000 102 -11.0253 2.00000 103 -10.9987 2.00000 104 -10.9554 2.00000 105 -10.9327 2.00000 106 -10.8552 2.00000 107 -10.7929 2.00000 108 -10.6448 2.00000 109 -10.6087 2.00000 110 -10.5241 2.00000 111 -10.5008 2.00000 112 -10.4824 2.00000 113 -10.3740 2.00000 114 -10.3319 2.00000 115 -10.2900 2.00000 116 -10.2288 2.00000 117 -10.2211 2.00000 118 -10.1576 2.00000 119 -10.1369 2.00000 120 -10.0595 2.00000 121 -10.0090 2.00000 122 -9.9607 2.00000 123 -9.8747 2.00000 124 -9.7527 2.00000 125 -9.6662 2.00000 126 -9.5269 2.00000 127 -9.4244 2.00000 128 -9.3739 2.00000 129 -9.2804 2.00000 130 -9.1713 2.00000 131 -9.1338 2.00000 132 -9.0719 2.00000 133 -9.0544 2.00000 134 -8.9987 2.00000 135 -8.9049 2.00000 136 -8.8149 2.00000 137 -8.7729 2.00000 138 -8.7560 2.00000 139 -8.7395 2.00000 140 -8.6623 2.00000 141 -8.6519 2.00000 142 -8.4219 2.00000 143 -8.3569 2.00000 144 -8.3020 2.00000 145 -8.2367 2.00000 146 -8.0978 2.00000 147 -8.0614 2.00000 148 -8.0360 2.00000 149 -7.9739 2.00000 150 -7.8642 2.00000 151 -7.8206 2.00000 152 -7.8035 2.00000 153 -7.7548 2.00000 154 -7.7431 2.00000 155 -7.6725 2.00000 156 -7.6281 2.00000 157 -7.5835 2.00000 158 -7.5277 2.00000 159 -7.4854 2.00000 160 -7.3810 2.00000 161 -7.3458 2.00000 162 -7.3012 2.00000 163 -7.2566 2.00000 164 -7.1705 2.00000 165 -7.1496 2.00000 166 -7.1124 2.00000 167 -7.0956 2.00000 168 -7.0766 2.00000 169 -7.0720 2.00000 170 -7.0585 2.00000 171 -7.0048 2.00000 172 -6.9843 2.00000 173 -6.9714 2.00000 174 -6.9600 2.00000 175 -6.9191 2.00000 176 -6.8884 2.00000 177 -6.8672 2.00000 178 -6.8448 2.00000 179 -6.8093 2.00000 180 -6.7776 2.00000 181 -6.7666 2.00000 182 -6.7499 2.00000 183 -6.6999 2.00000 184 -6.6929 2.00000 185 -6.6425 2.00000 186 -6.6385 2.00000 187 -6.6131 2.00000 188 -6.5923 2.00000 189 -6.5415 2.00000 190 -6.5265 2.00000 191 -6.4740 2.00000 192 -6.4321 2.00000 193 -6.4120 2.00000 194 -6.3909 2.00000 195 -6.3517 2.00000 196 -6.3330 2.00000 197 -6.3287 2.00000 198 -6.3104 2.00000 199 -6.2897 2.00000 200 -6.2440 2.00000 201 -6.2259 2.00000 202 -6.1824 2.00000 203 -6.1473 2.00000 204 -6.1336 2.00000 205 -6.1021 2.00000 206 -6.0749 2.00000 207 -6.0645 2.00000 208 -6.0538 2.00000 209 -6.0046 2.00000 210 -5.9835 2.00000 211 -5.9597 2.00000 212 -5.9489 2.00000 213 -5.9040 2.00000 214 -5.8961 2.00000 215 -5.8683 2.00000 216 -5.8615 2.00000 217 -5.8450 2.00000 218 -5.8196 2.00000 219 -5.8067 2.00000 220 -5.7768 2.00000 221 -5.7530 2.00000 222 -5.7245 2.00000 223 -5.7074 2.00000 224 -5.6631 2.00000 225 -5.6431 2.00000 226 -5.6339 2.00000 227 -5.5913 2.00000 228 -5.5711 2.00000 229 -5.5274 2.00000 230 -5.5027 2.00000 231 -5.4859 2.00000 232 -5.4704 2.00000 233 -5.4671 2.00000 234 -5.4148 2.00000 235 -5.4065 2.00000 236 -5.3510 2.00000 237 -5.3273 2.00000 238 -5.3069 2.00000 239 -5.2798 2.00000 240 -5.2589 2.00000 241 -5.2349 2.00000 242 -5.2073 2.00000 243 -5.1883 2.00000 244 -5.1577 2.00000 245 -5.1349 2.00000 246 -5.1261 2.00000 247 -5.0702 2.00000 248 -5.0546 2.00000 249 -5.0445 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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 -0.004 8.418 -0.008 0.005 -0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004 -0.003 -0.005 -0.004 0.002 -4.287 0.005 -0.004 8.393 0.004 0.006 8.418 -0.008 0.005 -18.605 0.013 -0.004 0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011 0.011 0.015 0.005 -0.004 8.393 -0.004 0.011 -18.564 total augmentation occupancy for first ion, spin component: 1 9.125 -4.357 -0.449 -0.027 -0.316 -0.105 -0.003 -0.071 -4.357 2.232 0.284 0.049 0.242 0.067 0.002 0.046 -0.449 0.284 1.880 -0.203 0.251 0.203 -0.040 0.036 -0.027 0.049 -0.203 1.400 0.205 -0.040 0.119 0.027 -0.316 0.242 0.251 0.205 1.532 0.035 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.9550504 -12.8836432 -16.2740994 1.2350748 -1.0942591 4.3218764 in kB -11.8276876 -8.4869551 -10.7203800 0.8135916 -0.7208309 2.8469875 external PRESSURE = -10.3450076 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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without entropy= -1428.4692872431 energy(sigma->0) = -1428.43728798 d Force = 0.3256549E-03[ 0.217E-03, 0.434E-03] d Energy = 0.3209193E-03 0.474E-05 d Force = 0.1185227E+01[ 0.118E+01, 0.119E+01] d Ewald = 0.1185227E+01-0.250E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000321 1 .order -0.000326 -0.000434 -0.000217 (g-gl).g = 0.127E-02 g.g = 0.160E-02 gl.gl = 0.224E-02 g(Force) = 0.160E-02 g(Stress)= 0.000E+00 ortho = 0.118E-03 gamma = 0.56940 trial = 0.25994 opt step = 0.51913 (harmonic = 0.51913) maximal distance =0.00140320 next E = -1428.421401 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3024429E-04 (-0.4393569E-02) number of electron 692.0000013 magnetization augmentation part 29.5198980 magnetization free energy = -0.142842132529E+04 energy without entropy= -0.142846926795E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.6780002E-04 (-0.9120019E-04) number of electron 692.0000013 magnetization augmentation part 29.5200347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9860 0.9860 free energy = -0.142842139309E+04 energy without entropy= -0.142846935270E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 3) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.6327173E-05 (-0.2689161E-05) number of electron 692.0000013 magnetization augmentation part 29.5200347 magnetization free energy = -0.142842138676E+04 energy without entropy= -0.142846933292E+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 -57.1050 2 -55.1908 3 -55.2104 4 -57.1279 5 -55.0486 6 -55.2558 7 -55.2713 8 -55.1568 9 -57.1949 10 -57.2181 11 -55.3089 12 -54.3907 13 -54.2731 14 -55.8247 15 -54.3279 16 -54.4428 17 -55.6371 18 -54.2186 19 -54.3143 20 -55.3587 21 -54.3719 22 -54.2076 23 -57.3760 24 -55.4887 25 -55.4860 26 -57.4231 27 -55.3886 28 -55.4945 29 -55.4609 30 -55.3086 31 -57.3546 32 -57.4032 33 -55.2726 34 -54.0754 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Kinetic 11611.06053 11711.69303 11664.11652 -19.31879 -80.23529 -75.15658 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.9755199 -12.9960827 -16.2766023 1.2404019 -1.1240549 4.3148808 in kB -11.8411716 -8.5610234 -10.7220288 0.8171008 -0.7404585 2.8423792 external PRESSURE = -10.3747413 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.58870 5.95412 11.87627 -0.010116 0.000504 -0.006864 0.28869 6.64722 12.47035 -0.008438 -0.003617 -0.005324 0.38141 7.91981 11.88913 0.005797 0.004621 -0.000068 12.77381 8.03741 10.85691 -0.008474 -0.007087 -0.004976 1.30931 8.85936 12.32303 -0.001320 0.012475 -0.008554 2.12371 8.44081 13.36809 0.006038 -0.003207 0.008027 2.04554 7.15796 0.45830 -0.001467 -0.001542 0.004065 1.13046 6.21041 0.01644 0.009325 -0.007138 0.017638 2.89686 7.12404 1.67450 -0.006165 0.007838 -0.012204 3.02193 9.26797 0.73791 -0.004547 -0.017157 -0.002200 3.65849 9.01537 3.10532 -0.007459 -0.002730 0.004136 4.59283 10.03803 3.25307 0.003230 -0.002935 -0.012672 4.67462 10.74556 4.45315 -0.001851 -0.007257 -0.011801 3.81636 10.40794 5.49729 0.002305 -0.002362 -0.010475 2.88449 9.37252 5.35677 -0.011996 -0.010093 -0.002088 2.80483 8.67701 4.16477 0.003490 0.001174 -0.010880 4.46228 12.20016 7.01865 -0.000224 0.003855 0.002377 5.85053 12.29864 7.04451 0.000691 0.010587 0.008112 6.43603 0.02328 7.61650 0.013084 -0.013902 -0.004947 5.62972 1.03237 8.14373 -0.003149 0.000317 0.004312 4.23689 0.94038 8.07414 -0.014001 0.003098 0.003255 3.65836 13.22310 7.50749 -0.000295 -0.000097 0.005734 7.17908 2.04760 9.84692 -0.002639 0.002909 0.001474 7.29922 3.41592 10.42023 -0.003096 -0.014285 -0.002542 6.34354 4.23237 9.80790 -0.007643 0.025532 0.002819 5.66255 3.44095 8.76210 0.006750 -0.010407 0.005443 6.13549 5.56096 10.16579 0.004279 -0.018493 -0.008847 7.00343 6.03826 11.13864 0.006095 0.016231 0.006371 7.98057 5.23024 11.72530 0.010434 -0.015781 -0.002345 8.15363 3.88729 11.41020 -0.008612 0.022831 0.006000 8.83380 6.08175 12.58002 0.012399 -0.001223 0.010257 7.19644 7.43002 11.62554 -0.004305 0.009313 -0.005422 9.26382 8.53487 12.56206 0.005939 -0.005443 0.004487 10.26840 8.47414 0.06260 0.010849 0.011276 -0.001457 11.26658 9.43833 0.08225 0.004356 0.001404 0.007220 11.24159 10.48782 12.63863 -0.005329 0.000988 -0.006552 10.20742 10.59165 11.70901 0.002314 -0.008418 0.005760 9.21986 9.61308 11.66469 0.009618 0.021044 -0.015497 12.59615 11.92250 0.42111 0.009071 -0.004207 -0.009818 0.46417 12.05051 0.79958 -0.003700 0.002720 0.008184 0.77973 12.44204 2.10637 0.005557 -0.000337 0.000743 13.21815 12.73898 2.99714 0.005756 -0.001415 -0.009782 11.88476 12.71547 2.56516 0.005482 0.000020 0.000639 11.56852 12.29319 1.29051 0.004635 0.003119 0.003755 12.56098 12.25615 5.28838 -0.005818 -0.011449 -0.003401 12.61379 12.96862 6.56927 0.002677 -0.000327 -0.000719 0.20155 0.48014 6.50795 0.004747 0.002414 -0.010076 0.68625 0.53405 5.08405 0.002820 -0.000433 0.005583 0.62397 1.16446 7.64434 -0.002750 -0.002303 0.000218 13.32316 0.96199 8.79200 -0.000716 -0.006587 0.008749 12.15453 0.20575 8.76245 0.002477 -0.006298 -0.018324 11.78706 12.82968 7.67202 -0.005961 -0.000444 0.006080 11.45425 0.31543 10.05263 -0.004171 -0.002373 0.005901 0.05026 1.48665 10.20820 0.002572 0.003182 -0.007219 11.92300 1.46409 12.21789 0.003277 0.001291 0.001487 10.57401 1.47364 12.61796 -0.001419 -0.002120 -0.003751 10.21154 1.91607 0.41798 -0.001210 -0.005020 -0.010862 11.18519 2.38124 1.30271 0.004340 0.005629 0.015257 12.52949 2.34839 0.92757 0.006347 -0.001818 -0.004859 12.89978 1.88060 13.14148 0.007940 0.000359 -0.002881 9.79156 3.36846 3.06184 0.012135 -0.006493 -0.004621 8.84195 4.00642 2.25684 -0.003832 -0.001546 0.003289 7.77046 4.68195 2.84555 -0.004862 0.003342 0.005482 7.63895 4.72383 4.23150 0.005237 -0.009943 -0.006912 8.58559 4.07068 5.03359 -0.000062 0.004039 0.005138 9.65182 3.39212 4.45731 -0.007778 0.004203 -0.003434 5.40191 5.34309 5.39240 -0.014748 -0.005236 0.001936 5.12616 6.48100 6.34251 0.008394 -0.005427 -0.013453 6.23631 7.33397 6.33728 -0.002806 0.013278 0.008657 7.17887 6.85071 5.30716 -0.011659 -0.006573 0.000062 6.38612 8.40743 7.21174 0.002291 -0.008572 -0.014205 5.31863 8.60817 8.07374 -0.006930 0.004227 0.009260 4.16353 7.82470 8.02999 -0.008509 -0.003331 -0.002389 4.03423 6.72890 7.17396 0.004320 0.010058 0.005030 3.16463 8.44162 8.94754 0.002265 0.003915 -0.000225 5.12274 9.70258 9.05329 -0.011563 -0.006114 -0.001151 3.06235 10.72732 10.02595 -0.009378 -0.016906 -0.007525 1.70017 10.88098 9.74766 -0.002612 0.004272 0.002481 1.02916 12.04736 10.10150 -0.015315 -0.002609 -0.006959 1.73205 13.12442 10.64696 0.014747 -0.000339 0.003049 3.06116 12.93059 11.03617 -0.007212 -0.006227 -0.005119 3.71940 11.73458 10.75291 0.011434 0.001286 0.006870 1.50091 3.63518 10.05506 0.000284 0.005837 -0.009243 0.10078 3.05944 10.21491 -0.001466 0.001707 0.013570 12.57334 3.57846 9.22863 0.002805 0.001274 -0.000882 12.96995 4.27692 8.14005 0.000676 -0.006338 0.002853 0.90691 4.50212 7.85787 0.000890 -0.000560 -0.001907 1.86553 4.16772 8.75134 0.004739 -0.006108 0.010757 11.07720 5.82741 7.92443 0.003583 -0.007155 -0.001099 10.87210 6.95225 7.00958 -0.019357 0.020419 0.013602 11.51619 6.66665 5.79709 -0.000650 -0.004869 -0.005660 12.30239 5.42226 5.98433 0.008282 -0.009232 -0.010172 11.39174 7.49199 4.68267 -0.011759 0.007942 0.007541 10.63370 8.63808 4.89975 0.002901 -0.006543 -0.010898 10.11256 8.97040 6.15193 -0.011837 0.008699 0.014305 10.19037 8.13499 7.25345 0.000361 -0.007823 -0.012225 9.33458 10.21738 6.02873 0.009390 -0.006288 -0.003397 10.10013 9.62166 3.92209 -0.001234 0.000847 0.008290 8.61336 11.64760 4.14708 -0.002056 0.003445 0.001888 7.81741 11.53222 3.00382 -0.006073 0.005084 -0.000378 7.02177 12.60182 2.59339 -0.005518 -0.011229 -0.012988 7.02419 0.38560 3.33895 0.006374 0.011939 0.015072 7.86248 0.51354 4.45164 -0.003256 -0.002528 -0.005832 8.65842 12.85835 4.85006 0.009116 0.004112 0.016622 5.57629 1.73708 1.94063 -0.003945 0.003090 -0.008918 4.38573 2.46130 2.04372 -0.004404 0.004795 0.000129 3.74228 2.86528 0.87694 0.003194 -0.001817 0.004244 4.26709 2.53992 13.09349 0.000522 0.000812 -0.000621 5.45418 1.81218 13.01512 -0.007990 0.000881 -0.005100 6.12915 1.41807 0.69847 -0.004397 0.001250 0.001664 12.05394 6.84628 10.95648 -0.005718 -0.004056 0.000115 3.40282 8.44007 1.82983 0.008563 0.011824 0.023407 6.19482 2.14107 8.82800 0.001917 0.006060 0.009492 8.39760 7.41927 12.37859 -0.008218 -0.005405 0.002191 13.39662 12.95103 4.39562 0.003610 -0.001226 -0.001584 12.28138 1.04928 10.90217 -0.007219 -0.002635 -0.000125 6.71129 5.59937 4.88466 0.013794 0.011334 -0.007527 3.76708 9.60526 9.49140 0.004706 -0.003450 -0.004277 12.04636 4.99231 7.33024 -0.019146 0.009203 0.005920 9.31001 10.53153 4.66653 -0.002057 0.000068 0.009299 3.77733 11.02860 6.71970 -0.000493 0.020786 0.024388 12.15674 4.83597 12.12599 0.000741 -0.002168 -0.000040 12.53675 8.93995 10.06614 0.003868 -0.006106 0.005770 3.09117 6.19519 2.44328 0.001541 -0.015338 0.006134 3.33105 10.44077 0.60021 0.005230 0.007003 -0.007522 12.27282 11.43025 12.63362 0.004069 -0.001454 -0.000709 7.74823 1.02804 10.19534 0.000213 -0.004420 0.008971 4.80832 3.81961 7.97208 0.000796 0.002305 -0.005406 9.75422 5.71995 13.29561 -0.013009 0.003815 -0.006425 6.48550 8.40117 11.41405 0.006387 0.001033 0.001434 10.94111 2.75689 2.61530 -0.012404 0.005043 0.006498 11.94935 11.22432 5.04509 0.003611 0.007483 0.001571 1.51883 1.26801 4.58410 0.005982 -0.002687 0.001179 10.33834 13.26615 10.29488 -0.000043 0.000298 -0.001689 2.26546 3.71668 11.02302 -0.000441 -0.000917 -0.007323 1.23089 1.00751 10.85196 0.006797 0.004166 0.003817 4.70421 4.39321 5.10365 -0.005357 -0.001157 -0.003669 8.17431 7.41096 4.86927 -0.002177 0.000923 -0.002206 2.02689 8.03892 9.16123 0.001388 -0.005819 -0.000896 5.93328 10.54511 9.39116 0.005243 0.002548 0.001738 6.19648 1.45641 3.14414 0.006871 -0.001233 0.017418 10.52419 5.62166 9.00352 0.003739 0.004394 -0.000906 13.05316 4.85905 5.20710 -0.002975 -0.000587 -0.001040 8.77848 10.83354 6.93473 -0.001901 0.003436 -0.000981 10.24215 9.64094 2.71449 -0.001607 0.006985 -0.007331 1.35299 9.86738 11.91658 -0.000557 -0.008820 -0.001219 1.03186 5.22583 0.47393 -0.005165 -0.003125 0.001546 5.23137 10.31062 2.41569 0.003832 -0.002874 -0.000829 5.38423 11.56418 4.55386 0.006943 0.006895 -0.000052 2.20311 9.15376 6.17910 -0.005606 0.005054 0.009296 2.06114 7.89013 4.04202 -0.001864 -0.000231 0.006388 6.49089 11.49157 6.69641 0.002392 0.001193 0.000044 7.51985 0.07601 7.70210 0.008798 0.007716 0.005242 3.61576 1.72346 8.50278 0.005454 0.001023 0.001909 2.58097 13.08109 7.50457 -0.003736 0.000464 0.001985 5.37755 6.18267 9.69265 -0.003169 0.001858 -0.006678 8.93099 3.27778 11.87033 0.001593 -0.004640 0.011055 10.28457 7.67149 0.79107 -0.001121 -0.008186 0.004444 12.04297 9.39292 0.84433 -0.001614 0.003864 0.003924 10.16829 11.43517 11.02293 0.003459 0.001262 -0.001475 8.41800 9.70136 10.93307 -0.004380 -0.001508 -0.013426 1.26250 11.79340 0.10393 0.006552 -0.001105 -0.001731 1.82086 12.47200 2.42827 0.010365 0.003186 0.001741 11.08558 13.00401 3.24725 0.001832 0.003618 0.001013 10.52947 12.22426 0.97167 0.007935 0.000554 -0.001764 1.49124 1.82147 7.61542 0.012774 0.003662 0.000264 10.92088 12.16581 7.70185 0.004167 0.008321 -0.003273 9.80704 1.09980 11.94213 0.000289 0.001577 -0.000147 9.16448 1.87468 0.71562 -0.003221 -0.002792 0.003927 13.28893 2.66437 1.64436 0.001625 0.000868 0.004121 0.48654 1.84046 12.88530 0.000638 0.001695 0.001397 8.97522 4.04423 1.17940 0.000158 -0.002398 -0.004131 7.05117 5.21276 2.22025 -0.002198 0.000565 -0.003453 8.49261 4.11885 6.12092 -0.002650 0.004816 0.003146 10.40347 2.89231 5.07039 -0.003815 0.003266 -0.001247 7.26017 9.05804 7.22351 0.003114 0.002028 -0.001076 3.13850 6.11294 7.15148 -0.010023 -0.004478 0.000499 1.12795 10.08140 9.28531 -0.004766 -0.008886 -0.002485 13.43081 12.07091 9.93895 0.001657 0.002110 -0.002010 3.58796 0.33114 11.55053 0.001336 -0.000407 0.007792 4.75857 11.61622 11.04681 0.002970 -0.010806 0.000904 13.24459 3.35649 11.22696 0.001522 0.002359 -0.012235 11.51782 3.40931 9.43619 -0.000601 0.006842 -0.004639 1.17675 4.97328 6.91257 -0.000730 -0.001312 -0.009082 2.91737 4.38595 8.57032 -0.006492 -0.008326 -0.005279 11.82483 7.24195 3.71388 -0.001870 0.001085 -0.008601 9.74078 8.37939 8.21619 -0.001865 0.001036 -0.001930 7.79486 10.59308 2.45196 0.002316 -0.005625 -0.001510 6.36656 12.48546 1.73175 -0.005070 -0.000150 -0.004846 7.84640 1.45014 5.00466 0.000739 -0.000551 0.002288 9.28963 12.95448 5.73110 0.003004 -0.004507 0.003886 3.99774 2.71187 3.03204 0.003923 0.003893 0.001682 2.82201 3.44628 0.95197 -0.003079 0.003620 0.002083 5.87181 1.53095 12.04848 0.001941 -0.002501 -0.007389 7.06798 0.87140 0.62334 0.002269 -0.003017 -0.001473 11.27224 6.59388 10.34353 -0.003490 -0.003211 0.001023 3.74633 2.85911 12.19309 -0.003375 -0.002397 -0.002452 ----------------------------------------------------------------------------------- total drift: -0.018313 -0.053530 0.044820 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4213867633 eV energy without entropy= -1428.4693329177 energy(sigma->0) = -1428.43736881 d Force = 0.1057298E-03[-0.480E-05, 0.216E-03] d Energy = 0.9841258E-04 0.732E-05 d Force = 0.1181291E+01[ 0.118E+01, 0.118E+01] d Ewald = 0.1181291E+01 0.131E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1796085E-03 (-0.5735293E-02) number of electron 692.0000013 magnetization augmentation part 29.5190440 magnetization free energy = -0.142842157270E+04 energy without entropy= -0.142846944112E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.9170461E-04 (-0.1217644E-03) number of electron 692.0000013 magnetization augmentation part 29.5192087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 0.9740 free energy = -0.142842166440E+04 energy without entropy= -0.142846950485E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.8318420E-05 (-0.3369109E-05) number of electron 692.0000013 magnetization augmentation part 29.5192087 magnetization free energy = -0.142842165609E+04 energy without entropy= -0.142846947761E+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 -55.1907 3 -55.2102 4 -57.1276 5 -55.0489 6 -55.2561 7 -55.2714 8 -55.1571 9 -57.1952 10 -57.2186 11 -55.3106 12 -54.3920 13 -54.2744 14 -55.8250 15 -54.3294 16 -54.4439 17 -55.6374 18 -54.2186 19 -54.3145 20 -55.3588 21 -54.3721 22 -54.2073 23 -57.3763 24 -55.4884 25 -55.4856 26 -57.4231 27 -55.3880 28 -55.4944 29 -55.4603 30 -55.3078 31 -57.3549 32 -57.4035 33 -55.2721 34 -54.0753 35 -54.0288 36 -55.3896 37 -53.8401 38 -54.1019 39 -55.5326 40 -54.0996 41 -54.2673 42 -55.2152 43 -54.2277 44 -54.0852 45 -57.2671 46 -55.2929 47 -55.3727 48 -57.2594 49 -55.2395 50 -55.4471 51 -55.2129 52 -55.1603 53 -56.9024 54 -57.4589 55 -55.3318 56 -54.1621 57 -54.2518 58 -55.6564 59 -54.1346 60 -54.2297 61 -55.9380 62 -54.3410 63 -54.5197 64 -55.3634 65 -54.6286 66 -54.4723 67 -57.1754 68 -55.3485 69 -55.3519 70 -57.2427 71 -55.1925 72 -55.2959 73 -55.3416 74 -55.2730 75 -57.2845 76 -57.1310 77 -55.2670 78 -54.1300 79 -54.1843 80 -55.7103 81 -54.0942 82 -54.1485 83 -56.4142 84 -54.9830 85 -54.9769 86 -55.9976 87 -55.1467 88 -54.5860 89 -57.8278 90 -55.5563 91 -55.5638 92 -57.6756 93 -55.3718 94 -55.3992 95 -55.3798 96 -55.3597 97 -57.3063 98 -57.2502 99 -55.4016 100 -54.4979 101 -54.3830 102 -55.8142 103 -54.2651 104 -54.4761 105 -55.4132 106 -53.7407 107 -53.8055 108 -53.6047 109 -53.9347 110 -54.0017 111 -70.2306 112 -70.5721 113 -70.8618 114 -70.8217 115 -70.6483 116 -70.5305 117 -70.5549 118 -70.6525 119 -71.1425 120 -70.7558 121 -77.2294 122 -75.8005 123 -75.7723 124 -75.8994 125 -75.9576 126 -76.8209 127 -76.0514 128 -76.1455 129 -76.1008 130 -76.1097 131 -77.2636 132 -76.0480 133 -75.8955 134 -75.4872 135 -75.7209 136 -77.1664 137 -75.8052 138 -75.9826 139 -75.9736 140 -75.8412 141 -77.0835 142 -76.6571 143 -76.4001 144 -76.0242 145 -75.9417 146 -37.9103 147 -38.0670 148 -37.5768 149 -37.5889 150 -37.7125 151 -37.7227 152 -37.4488 153 -37.4656 154 -37.7151 155 -37.6146 156 -38.3698 157 -38.1730 158 -37.2373 159 -37.3722 160 -36.9223 161 -37.2441 162 -37.2951 163 -37.3822 164 -37.5353 165 -37.3963 166 -38.2481 167 -38.0759 168 -37.2039 169 -37.6818 170 -37.3715 171 -37.3984 172 -37.5793 173 -37.6855 174 -37.9973 175 -37.8302 176 -38.1377 177 -38.2303 178 -37.2356 179 -37.6390 180 -37.3333 181 -37.1632 182 -37.8332 183 -38.0668 184 -38.1514 185 -37.7097 186 -38.2912 187 -38.3271 188 -37.6604 189 -37.7006 190 -37.5573 191 -37.7734 192 -36.8314 193 -37.0028 194 -37.2935 195 -37.5328 196 -39.8138 197 -36.7729 E-fermi : -0.3411 XC(G=0): -7.3933 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9485 2.00000 2 -22.6642 2.00000 3 -22.6378 2.00000 4 -22.5894 2.00000 5 -22.5819 2.00000 6 -22.5323 2.00000 7 -22.5186 2.00000 8 -22.4926 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6.71106 5.59917 4.88431 0.015968 0.019821 -0.003362 3.76702 9.60510 9.49142 0.003609 -0.002361 -0.004592 12.04634 4.99242 7.33005 -0.017119 0.003963 0.016881 9.30992 10.53169 4.66671 0.000804 -0.003251 0.009668 3.77704 11.02886 6.71997 -0.001220 0.009165 0.010367 12.15644 4.83569 12.12599 0.000023 -0.004406 0.000996 12.53679 8.93966 10.06613 0.002883 -0.004791 0.003590 3.09121 6.19478 2.44330 0.000948 -0.002408 -0.000502 3.33135 10.44071 0.59971 0.002721 -0.009077 -0.002088 12.27336 11.43031 12.63356 0.000857 -0.003525 -0.005532 7.74815 1.02796 10.19618 -0.005413 0.003193 0.004232 4.80879 3.81979 7.97193 0.004303 -0.002497 -0.002530 9.75381 5.72018 13.29593 -0.002582 0.000671 0.001491 6.48532 8.40152 11.41416 0.004671 0.004278 0.000223 10.94109 2.75692 2.61537 -0.010748 0.004389 0.005560 11.94945 11.22440 5.04510 0.001029 0.002768 0.000586 1.51927 1.26786 4.58425 0.009667 0.000446 -0.001950 10.33819 13.26646 10.29469 0.005634 0.002282 -0.001647 2.26555 3.71685 11.02277 -0.001726 -0.001450 -0.008522 1.23109 1.00761 10.85198 0.011370 -0.003089 0.003615 4.70386 4.39313 5.10336 -0.004810 0.000005 -0.003089 8.17403 7.41117 4.86919 -0.008348 -0.004047 -0.000438 2.02691 8.03864 9.16149 0.003720 -0.003922 -0.001083 5.93352 10.54498 9.39120 -0.004268 -0.006587 -0.002022 6.19645 1.45664 3.14440 0.000769 0.005343 0.009822 10.52418 5.62192 9.00359 0.003377 0.001803 0.000685 13.05288 4.85874 5.20689 -0.001122 -0.001220 -0.003396 8.77859 10.83354 6.93493 -0.003585 0.006033 0.002516 10.24208 9.64135 2.71444 -0.002638 0.006002 0.006619 1.35307 9.86712 11.91645 -0.000982 -0.008148 -0.001659 1.03149 5.22561 0.47417 -0.004430 -0.001667 0.001287 5.23158 10.31032 2.41557 -0.000123 -0.004124 0.004558 5.38423 11.56416 4.55385 -0.000855 -0.002162 -0.000618 2.20269 9.15385 6.17910 0.000117 0.006335 0.001920 2.06085 7.88994 4.04205 0.002986 0.004937 0.006243 6.49096 11.49166 6.69667 0.001315 0.002037 -0.000264 7.52001 0.07621 7.70212 0.010156 0.006773 0.005515 3.61581 1.72367 8.50282 0.004711 0.001553 0.002793 2.58107 13.08112 7.50505 -0.004709 0.000546 0.001639 5.37774 6.18293 9.69257 -0.003216 0.001408 -0.007132 8.93057 3.27782 11.87097 0.000826 -0.003083 0.010833 10.28464 7.67174 0.79137 -0.000712 -0.003476 0.000865 12.04291 9.39330 0.84447 0.001148 0.004354 0.005806 10.16869 11.43515 11.02268 0.003335 0.001362 -0.001833 8.41833 9.70124 10.93279 -0.004086 -0.000303 -0.013718 1.26296 11.79348 0.10401 0.007155 -0.001222 -0.001705 1.82141 12.47220 2.42829 0.008860 0.002589 0.001574 11.08596 13.00427 3.24718 0.003488 0.002231 -0.000824 10.53004 12.22446 0.97154 0.006809 0.000324 -0.002438 1.49174 1.82137 7.61559 0.008205 0.000360 0.000255 10.92086 12.16623 7.70174 0.002092 0.006531 -0.003545 9.80696 1.09977 11.94225 -0.001772 0.000581 -0.001599 9.16465 1.87434 0.71581 -0.006535 -0.002333 0.004977 13.28895 2.66421 1.64446 0.002730 0.001186 0.003806 0.48657 1.84043 12.88530 0.003527 0.001576 0.000422 8.97514 4.04401 1.17935 -0.000300 -0.002168 -0.003462 7.05113 5.21261 2.21998 -0.003675 0.001151 -0.003111 8.49249 4.11913 6.12083 -0.002858 0.004624 0.005965 10.40321 2.89255 5.07030 -0.001245 0.001766 0.000763 7.25996 9.05795 7.22353 0.004159 0.002225 -0.001950 3.13828 6.11286 7.15130 -0.010485 -0.004333 0.000826 1.12777 10.08100 9.28540 -0.004279 -0.006500 -0.001796 13.43085 12.07073 9.93882 -0.001080 0.003553 -0.002148 3.58796 0.33061 11.55087 0.001266 -0.001746 0.006896 4.75851 11.61551 11.04703 0.004463 -0.011143 0.001093 13.24479 3.35637 11.22672 -0.000820 0.005356 -0.003588 11.51782 3.40959 9.43630 0.001056 0.006819 -0.004697 1.17661 4.97282 6.91216 -0.000983 -0.001023 -0.008754 2.91731 4.38573 8.56995 -0.004958 -0.008292 -0.005059 11.82459 7.24195 3.71366 -0.003212 0.001714 -0.005868 9.74080 8.37929 8.21602 -0.003005 0.001097 -0.000250 7.79487 10.59308 2.45206 0.002411 -0.000941 0.001483 6.36640 12.48549 1.73184 -0.005534 0.000338 -0.005957 7.84653 1.45018 5.00480 0.000586 0.003453 0.004662 9.28973 12.95452 5.73122 0.004052 -0.003624 0.006179 3.99776 2.71253 3.03199 0.004291 0.003169 -0.000920 2.82183 3.44655 0.95190 -0.004301 0.004264 0.001849 5.87155 1.53086 12.04820 -0.000490 -0.001294 -0.002364 7.06794 0.87157 0.62317 -0.003697 0.000064 0.000051 11.27196 6.59374 10.34358 -0.000362 -0.002367 0.003547 3.74593 2.85897 12.19294 -0.002991 -0.002138 -0.001528 ----------------------------------------------------------------------------------- total drift: -0.021440 -0.054500 0.037347 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4216560852 eV energy without entropy= -1428.4694776098 energy(sigma->0) = -1428.43759659 d Force = 0.2738844E-03[ 0.176E-03, 0.371E-03] d Energy = 0.2693219E-03 0.456E-05 d Force = 0.1727898E+01[ 0.173E+01, 0.173E+01] d Ewald = 0.1727898E+01 0.182E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000269 1 .order -0.000274 -0.000371 -0.000176 (g-gl).g = 0.150E-02 g.g = 0.132E-02 gl.gl = 0.160E-02 g(Force) = 0.132E-02 g(Stress)= 0.000E+00 ortho =-0.185E-04 gamma = 0.93759 trial = 0.28525 opt step = 0.54358 (harmonic = 0.54358) maximal distance =0.00161287 next E = -1428.421741 (d E = -0.00035) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2215616E-05 (-0.4681317E-02) number of electron 692.0000013 magnetization augmentation part 29.5182803 magnetization free energy = -0.142842166219E+04 energy without entropy= -0.142846935315E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.7187591E-04 (-0.9722366E-04) number of electron 692.0000013 magnetization augmentation part 29.5184499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0046 1.0046 free energy = -0.142842173406E+04 energy without entropy= -0.142846940651E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 3) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.6710397E-05 (-0.2749377E-05) number of electron 692.0000013 magnetization augmentation part 29.5184499 magnetization free energy = -0.142842172735E+04 energy without entropy= -0.142846936383E+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 -57.1050 2 -55.1913 3 -55.2107 4 -57.1276 5 -55.0497 6 -55.2569 7 -55.2721 8 -55.1579 9 -57.1964 10 -57.2198 11 -55.3127 12 -54.3937 13 -54.2763 14 -55.8262 15 -54.3316 16 -54.4456 17 -55.6380 18 -54.2189 19 -54.3148 20 -55.3592 21 -54.3723 22 -54.2073 23 -57.3765 24 -55.4880 25 -55.4851 26 -57.4232 27 -55.3875 28 -55.4942 29 -55.4598 30 -55.3072 31 -57.3548 32 -57.4034 33 -55.2718 34 -54.0752 35 -54.0285 36 -55.3896 37 -53.8401 38 -54.1018 39 -55.5322 40 -54.0990 41 -54.2669 42 -55.2145 43 -54.2272 44 -54.0845 45 -57.2669 46 -55.2927 47 -55.3724 48 -57.2590 49 -55.2395 50 -55.4470 51 -55.2128 52 -55.1600 53 -56.9023 54 -57.4591 55 -55.3316 56 -54.1618 57 -54.2514 58 -55.6563 59 -54.1344 60 -54.2294 61 -55.9377 62 -54.3406 63 -54.5192 64 -55.3631 65 -54.6282 66 -54.4718 67 -57.1755 68 -55.3488 69 -55.3521 70 -57.2427 71 -55.1926 72 -55.2964 73 -55.3417 74 -55.2731 75 -57.2847 76 -57.1317 77 -55.2678 78 -54.1307 79 -54.1851 80 -55.7110 81 -54.0950 82 -54.1493 83 -56.4143 84 -54.9832 85 -54.9774 86 -55.9978 87 -55.1469 88 -54.5863 89 -57.8281 90 -55.5560 91 -55.5636 92 -57.6758 93 -55.3715 94 -55.3992 95 -55.3795 96 -55.3590 97 -57.3059 98 -57.2497 99 -55.4006 100 -54.4973 101 -54.3823 102 -55.8136 103 -54.2640 104 -54.4755 105 -55.4127 106 -53.7405 107 -53.8052 108 -53.6043 109 -53.9346 110 -54.0017 111 -70.2302 112 -70.5749 113 -70.8627 114 -70.8201 115 -70.6472 116 -70.5305 117 -70.5544 118 -70.6532 119 -71.1418 120 -70.7553 121 -77.2303 122 -75.8006 123 -75.7725 124 -75.8997 125 -75.9577 126 -76.8208 127 -76.0509 128 -76.1450 129 -76.1019 130 -76.1101 131 -77.2640 132 -76.0486 133 -75.8954 134 -75.4871 135 -75.7208 136 -77.1656 137 -75.8051 138 -75.9824 139 -75.9736 140 -75.8412 141 -77.0817 142 -76.6579 143 -76.4003 144 -76.0241 145 -75.9405 146 -37.9108 147 -38.0667 148 -37.5766 149 -37.5867 150 -37.7115 151 -37.7222 152 -37.4480 153 -37.4667 154 -37.7160 155 -37.6144 156 -38.3693 157 -38.1721 158 -37.2361 159 -37.3726 160 -36.9222 161 -37.2446 162 -37.2944 163 -37.3819 164 -37.5344 165 -37.3959 166 -38.2466 167 -38.0766 168 -37.2042 169 -37.6820 170 -37.3712 171 -37.3990 172 -37.5786 173 -37.6860 174 -37.9984 175 -37.8303 176 -38.1382 177 -38.2304 178 -37.2357 179 -37.6400 180 -37.3332 181 -37.1644 182 -37.8359 183 -38.0669 184 -38.1517 185 -37.7102 186 -38.2903 187 -38.3270 188 -37.6585 189 -37.7004 190 -37.5574 191 -37.7738 192 -36.8304 193 -37.0029 194 -37.2922 195 -37.5308 196 -39.8125 197 -36.7722 E-fermi : -0.3404 XC(G=0): -7.3934 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9485 2.00000 2 -22.6619 2.00000 3 -22.6373 2.00000 4 -22.5899 2.00000 5 -22.5807 2.00000 6 -22.5330 2.00000 7 -22.5159 2.00000 8 -22.4920 2.00000 9 -22.4212 2.00000 10 -22.3991 2.00000 11 -22.3570 2.00000 12 -22.3529 2.00000 13 -22.3093 2.00000 14 -22.2460 2.00000 15 -22.1828 2.00000 16 -22.0544 2.00000 17 -22.0432 2.00000 18 -21.9324 2.00000 19 -21.8855 2.00000 20 -21.8468 2.00000 21 -21.8365 2.00000 22 -21.8149 2.00000 23 -21.7558 2.00000 24 -21.6979 2.00000 25 -21.4559 2.00000 26 -20.2401 2.00000 27 -19.9088 2.00000 28 -19.8451 2.00000 29 -19.8338 2.00000 30 -19.7342 2.00000 31 -19.6967 2.00000 32 -19.6924 2.00000 33 -19.6599 2.00000 34 -19.6159 2.00000 35 -19.3397 2.00000 36 -18.1260 2.00000 37 -18.0594 2.00000 38 -17.9308 2.00000 39 -17.8962 2.00000 40 -17.7056 2.00000 41 -17.2445 2.00000 42 -17.0917 2.00000 43 -17.0744 2.00000 44 -16.9323 2.00000 45 -16.8597 2.00000 46 -16.8030 2.00000 47 -16.7277 2.00000 48 -16.6476 2.00000 49 -16.5489 2.00000 50 -16.3556 2.00000 51 -15.9784 2.00000 52 -15.9089 2.00000 53 -15.8183 2.00000 54 -15.7087 2.00000 55 -15.5788 2.00000 56 -15.3225 2.00000 57 -15.2385 2.00000 58 -15.2107 2.00000 59 -15.0350 2.00000 60 -14.9628 2.00000 61 -14.9473 2.00000 62 -14.7382 2.00000 63 -14.7054 2.00000 64 -14.6775 2.00000 65 -14.3801 2.00000 66 -14.2909 2.00000 67 -14.2519 2.00000 68 -14.1815 2.00000 69 -14.1522 2.00000 70 -14.1313 2.00000 71 -14.0424 2.00000 72 -13.9879 2.00000 73 -13.9428 2.00000 74 -13.9336 2.00000 75 -13.8828 2.00000 76 -13.8231 2.00000 77 -13.6653 2.00000 78 -13.5950 2.00000 79 -13.4452 2.00000 80 -13.3344 2.00000 81 -12.9975 2.00000 82 -12.8738 2.00000 83 -12.8459 2.00000 84 -12.7419 2.00000 85 -12.6143 2.00000 86 -12.5258 2.00000 87 -12.5132 2.00000 88 -12.4563 2.00000 89 -12.4011 2.00000 90 -12.2407 2.00000 91 -12.1294 2.00000 92 -11.9600 2.00000 93 -11.9232 2.00000 94 -11.7020 2.00000 95 -11.6669 2.00000 96 -11.5740 2.00000 97 -11.4187 2.00000 98 -11.4049 2.00000 99 -11.2745 2.00000 100 -11.1658 2.00000 101 -11.1287 2.00000 102 -11.0249 2.00000 103 -10.9980 2.00000 104 -10.9546 2.00000 105 -10.9333 2.00000 106 -10.8546 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2.00000 156 -7.6281 2.00000 157 -7.5824 2.00000 158 -7.5262 2.00000 159 -7.4848 2.00000 160 -7.3807 2.00000 161 -7.3458 2.00000 162 -7.3008 2.00000 163 -7.2567 2.00000 164 -7.1703 2.00000 165 -7.1490 2.00000 166 -7.1120 2.00000 167 -7.0957 2.00000 168 -7.0764 2.00000 169 -7.0725 2.00000 170 -7.0596 2.00000 171 -7.0045 2.00000 172 -6.9842 2.00000 173 -6.9710 2.00000 174 -6.9598 2.00000 175 -6.9197 2.00000 176 -6.8884 2.00000 177 -6.8665 2.00000 178 -6.8438 2.00000 179 -6.8089 2.00000 180 -6.7762 2.00000 181 -6.7664 2.00000 182 -6.7498 2.00000 183 -6.6994 2.00000 184 -6.6923 2.00000 185 -6.6425 2.00000 186 -6.6373 2.00000 187 -6.6125 2.00000 188 -6.5917 2.00000 189 -6.5403 2.00000 190 -6.5269 2.00000 191 -6.4734 2.00000 192 -6.4317 2.00000 193 -6.4124 2.00000 194 -6.3904 2.00000 195 -6.3512 2.00000 196 -6.3331 2.00000 197 -6.3285 2.00000 198 -6.3105 2.00000 199 -6.2898 2.00000 200 -6.2437 2.00000 201 -6.2262 2.00000 202 -6.1826 2.00000 203 -6.1471 2.00000 204 -6.1333 2.00000 205 -6.1023 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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 -3849.13598 -35.20498 -2969.35035 -192.32379 2249.74266 1108.28987 Hartree 5955.23081 9579.66333 6512.72995 -322.79557 1147.60216 199.95944 E(xc) -2772.92563 -2775.07155 -2772.51798 1.04345 5.77459 4.87030 Local -10743.56330-18279.14264-12238.23688 543.19246 -3326.21090 -1228.75950 n-local -1260.34749 -1259.08616 -1258.52442 -8.13653 -0.11362 -5.11602 augment 137.00755 139.30507 140.78269 -0.40076 2.29391 0.23186 Kinetic 11610.78118 11711.48538 11663.83454 -19.36097 -80.22551 -75.20158 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.1353100 -13.2340137 -16.4649173 1.2182827 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1972760E-03 (-0.5570013E-02) number of electron 692.0000013 magnetization augmentation part 29.5175996 magnetization free energy = -0.142842193134E+04 energy without entropy= -0.142846958406E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.9021178E-04 (-0.1210626E-03) number of electron 692.0000013 magnetization augmentation part 29.5178059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9854 0.9854 free energy = -0.142842202155E+04 energy without entropy= -0.142846972547E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 3) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.7086019E-05 (-0.3673828E-05) number of electron 692.0000013 magnetization augmentation part 29.5178059 magnetization free energy = -0.142842201447E+04 energy without entropy= -0.142846970022E+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 -55.1916 3 -55.2108 4 -57.1281 5 -55.0499 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Hartree 5954.86912 9578.51001 6512.89583 -322.92977 1147.78323 200.01576 E(xc) -2772.90781 -2775.05336 -2772.49663 1.04399 5.77498 4.87075 Local -10742.51202-18276.70793-12238.96367 543.40153 -3326.63443 -1228.91956 n-local -1260.31277 -1259.05180 -1258.49928 -8.13413 -0.11183 -5.11572 augment 137.00905 139.30591 140.78530 -0.40166 2.29451 0.23197 Kinetic 11610.69233 11711.35464 11663.69218 -19.38402 -80.24780 -75.22689 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.2498826 -13.2944891 -16.5453319 1.2119766 -1.1444306 4.2632196 in kB -12.0219050 -8.7575952 -10.8990514 0.7983759 -0.7538808 2.8083480 external PRESSURE = -10.5595172 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 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8.15296 3.88795 11.41146 -0.001571 -0.007798 -0.003593 8.83361 6.08232 12.58039 -0.003279 0.008716 -0.000448 7.19637 7.43132 11.62535 0.006299 -0.002540 0.000534 9.26514 8.53535 12.56174 -0.008540 0.001412 -0.004505 10.26922 8.47503 0.06297 -0.001906 -0.005117 -0.003030 11.26718 9.43923 0.08232 0.003653 0.005909 0.002168 11.24238 10.48824 12.63800 0.007966 -0.001142 0.009209 10.20844 10.59168 11.70829 0.010728 0.009884 -0.001124 9.22096 9.61366 11.66380 0.001008 -0.009069 -0.002675 12.59776 11.92266 0.42060 -0.001559 -0.001613 0.005058 0.46547 12.05068 0.79982 0.005659 -0.001302 -0.004044 0.78118 12.44205 2.10654 0.005125 0.003779 0.001286 13.21936 12.73917 2.99691 0.005990 -0.003858 0.000670 11.88597 12.71554 2.56496 0.005975 0.004464 0.000059 11.57014 12.29351 1.29017 0.004303 0.001061 0.001607 12.56142 12.25600 5.28831 0.004277 0.006446 -0.004282 12.61431 12.96894 6.56902 -0.000084 -0.002031 0.001151 0.20252 0.48009 6.50762 -0.001683 0.001396 0.008232 0.68731 0.53371 5.08414 0.006337 0.000267 -0.000796 0.62480 1.16421 7.64447 0.005394 0.001536 -0.001174 13.32383 0.96167 8.79222 0.000328 -0.002262 -0.005278 12.15489 0.20586 8.76200 0.001601 0.002813 0.007372 11.78716 12.83029 7.67171 0.004973 0.001166 -0.005633 11.45427 0.31572 10.05254 0.003495 0.001143 -0.005291 0.05071 1.48693 10.20812 0.003291 -0.010903 -0.001259 11.92302 1.46406 12.21799 0.001494 0.002634 -0.000466 10.57375 1.47348 12.61812 0.014565 -0.001747 -0.005298 10.21169 1.91576 0.41816 0.005694 -0.000615 0.001719 11.18551 2.38121 1.30313 -0.001871 -0.000213 -0.002082 12.52983 2.34826 0.92751 -0.001584 0.001177 0.006010 12.90007 1.88060 13.14136 -0.003915 -0.000980 -0.000407 9.79165 3.36854 3.06170 -0.004897 0.002052 -0.001737 8.84167 4.00623 2.25675 0.003775 -0.005551 -0.004902 7.77008 4.68176 2.84517 0.004400 -0.001273 -0.001922 7.63915 4.72365 4.23087 -0.015960 0.004449 0.006526 8.58540 4.07108 5.03359 -0.001097 0.005887 -0.004890 9.65137 3.39270 4.45710 0.001764 -0.001447 -0.003364 5.40101 5.34266 5.39161 -0.002769 0.002126 0.001085 5.12555 6.48075 6.34173 -0.000582 -0.002048 -0.002822 6.23547 7.33402 6.33713 0.003632 -0.009089 -0.015845 7.17801 6.85055 5.30671 -0.003805 -0.001283 -0.002436 6.38554 8.40726 7.21122 -0.003664 0.001556 0.001762 5.31802 8.60794 8.07353 -0.000566 0.003002 0.001112 4.16281 7.82447 8.02936 -0.000944 0.008743 0.007994 4.03359 6.72880 7.17349 0.001827 -0.001561 -0.005013 3.16450 8.44129 8.94760 -0.000274 -0.004242 -0.003423 5.12271 9.70229 9.05328 -0.007846 -0.001457 0.000993 3.06148 10.72635 10.02605 0.015140 -0.009187 0.000422 1.69945 10.88033 9.74763 0.000038 -0.004481 -0.000881 1.02899 12.04701 10.10108 -0.000567 0.007349 0.003514 1.73272 13.12377 10.64716 -0.014548 0.003541 -0.007411 3.06138 12.92918 11.03658 0.000244 0.005012 0.002549 3.71950 11.73316 10.75335 -0.005224 -0.006412 -0.000618 1.50102 3.63520 10.05440 0.001262 0.006619 -0.002199 0.10104 3.05961 10.21496 0.002957 -0.007030 -0.008680 12.57351 3.57856 9.22879 -0.002058 0.003302 -0.002926 12.97019 4.27664 8.14005 -0.019519 0.005704 -0.010826 0.90683 4.50153 7.85715 0.006967 -0.001471 -0.001248 1.86552 4.16721 8.75071 0.000834 -0.003643 -0.001433 11.07696 5.82758 7.92432 0.002876 -0.000562 -0.002691 10.87109 6.95246 7.00926 0.005881 -0.018850 -0.004637 11.51526 6.66624 5.79641 -0.002439 -0.004838 0.008413 12.30192 5.42178 5.98354 -0.004725 0.000242 0.002651 11.39079 7.49176 4.68227 -0.006238 0.001864 -0.006221 10.63300 8.63773 4.89946 -0.008149 0.011286 -0.000070 10.11186 8.97043 6.15200 0.001147 -0.000130 -0.010456 10.18961 8.13463 7.25285 -0.007244 0.007055 0.003067 9.33479 10.21751 6.02911 -0.004089 0.003214 0.000524 10.09990 9.62209 3.92227 -0.003741 0.002629 -0.000385 8.61295 11.64812 4.14784 0.000424 -0.000345 -0.001989 7.81700 11.53265 3.00423 -0.002773 -0.002349 -0.000003 7.02146 12.60216 2.59346 -0.001844 0.008219 0.007455 7.02422 0.38655 3.33968 -0.002243 -0.015196 -0.012340 7.86251 0.51396 4.45210 0.002743 -0.002825 0.000425 8.65849 12.85876 4.85091 -0.000422 -0.001017 0.000311 5.57586 1.73811 1.94051 0.004974 -0.003077 0.006645 4.38528 2.46254 2.04344 0.004479 0.000823 0.007445 3.74167 2.86593 0.87665 0.002848 0.000748 0.002363 4.26631 2.54023 13.09314 -0.002001 -0.002692 -0.002108 5.45317 1.81227 13.01462 0.004475 -0.002844 0.000344 6.12852 1.41863 0.69841 0.002242 -0.002492 -0.009566 12.05310 6.84571 10.95695 -0.006911 -0.001136 -0.004177 3.40289 8.43990 1.83032 0.001591 -0.003250 -0.001678 6.19539 2.14097 8.82864 -0.003630 0.001356 0.005645 8.39772 7.42021 12.37842 0.002455 -0.002217 0.005846 13.39760 12.95081 4.39555 0.002785 -0.000905 0.000167 12.28161 1.04941 10.90217 -0.009213 -0.004157 -0.001829 6.71085 5.59911 4.88370 0.005221 0.017070 0.002517 3.76693 9.60480 9.49140 0.000275 -0.002110 -0.003600 12.04614 4.99263 7.33001 -0.007130 -0.003466 0.016688 9.30979 10.53191 4.66714 0.000572 -0.000977 0.001956 3.77648 11.02932 6.72041 0.000747 -0.004429 -0.009949 12.15587 4.83510 12.12602 0.001027 0.000694 0.000131 12.53689 8.93909 10.06612 -0.000305 -0.002422 -0.001432 3.09129 6.19415 2.44325 0.000578 0.006223 -0.003506 3.33188 10.44033 0.59882 0.003077 -0.014203 0.001870 12.27431 11.43037 12.63334 -0.001840 -0.004504 -0.008989 7.74788 1.02792 10.19772 -0.007482 0.005159 0.001278 4.80974 3.82003 7.97168 0.006137 -0.006502 -0.001149 9.75317 5.72059 13.29662 0.003322 0.000103 0.005066 6.48502 8.40225 11.41436 0.008121 0.000469 -0.000001 10.94096 2.75701 2.61557 -0.001383 -0.000073 0.001924 11.94961 11.22452 5.04511 -0.001725 -0.002851 -0.001203 1.52021 1.26763 4.58447 0.003902 -0.005149 0.000162 10.33804 13.26706 10.29433 0.001840 -0.000273 0.000249 2.26570 3.71713 11.02220 0.001979 -0.000547 -0.004294 1.23162 1.00767 10.85206 0.010396 -0.011034 0.000060 4.70317 4.39300 5.10280 -0.004971 -0.001117 -0.003590 8.17337 7.41145 4.86907 -0.009917 -0.006309 -0.000113 2.02702 8.03810 9.16194 0.001787 -0.002583 -0.000391 5.93378 10.54457 9.39122 -0.008522 -0.008237 -0.002553 6.19635 1.45720 3.14490 -0.004794 0.008220 -0.005018 10.52420 5.62238 9.00375 0.006989 0.000958 -0.006783 13.05239 4.85816 5.20644 -0.002279 0.000045 -0.002149 8.77873 10.83365 6.93537 0.002113 0.000604 -0.003601 10.24189 9.64213 2.71457 -0.001821 0.005664 0.003306 1.35320 9.86656 11.91619 -0.000839 -0.003858 -0.003074 1.03079 5.22521 0.47462 -0.002811 -0.000221 0.001850 5.23191 10.30970 2.41545 -0.002505 -0.005106 0.006500 5.38412 11.56399 4.55380 -0.004782 -0.007741 -0.002049 2.20199 9.15408 6.17905 0.001536 0.005098 -0.001907 2.06042 7.88969 4.04218 0.005233 0.007054 0.003730 6.49110 11.49186 6.69714 -0.000713 0.002248 -0.001240 7.52041 0.07664 7.70222 0.006913 0.004417 0.005125 3.61596 1.72407 8.50294 0.001859 0.003844 0.005076 2.58118 13.08120 7.50592 -0.005766 -0.000300 0.000498 5.37806 6.18341 9.69234 -0.001653 -0.000308 -0.006850 8.92981 3.27787 11.87224 -0.002450 0.000934 0.008933 10.28475 7.67220 0.79189 0.000201 0.003471 -0.004287 12.04286 9.39404 0.84482 0.005358 0.005846 0.007796 10.16947 11.43513 11.02220 0.003885 0.003156 -0.003247 8.41887 9.70104 10.93213 0.000113 0.001410 -0.010985 1.26388 11.79360 0.10414 0.006340 -0.000751 -0.000311 1.82250 12.47260 2.42833 0.004103 0.001652 0.000807 11.08671 13.00476 3.24701 0.006367 -0.000035 -0.003777 10.53114 12.22483 0.97127 0.005954 0.000189 -0.002839 1.49268 1.82117 7.61588 0.000299 -0.005098 0.000201 10.92083 12.16703 7.70150 -0.002123 0.002814 -0.004126 9.80677 1.09971 11.94244 -0.001679 -0.000034 -0.002554 9.16484 1.87369 0.71623 -0.006092 -0.001456 0.004414 13.28903 2.66395 1.64469 0.004280 0.001425 0.002533 0.48669 1.84038 12.88531 0.005327 0.001233 -0.001087 8.97500 4.04357 1.17924 -0.000995 -0.001760 -0.002435 7.05102 5.21237 2.21947 -0.004012 0.000868 -0.001059 8.49223 4.11968 6.12075 -0.002508 0.004137 0.006562 10.40276 2.89298 5.07017 0.002586 -0.000381 0.003420 7.25963 9.05782 7.22353 0.003801 0.001104 -0.003531 3.13776 6.11267 7.15098 -0.005729 -0.000584 0.001185 1.12740 10.08022 9.28556 -0.004299 -0.002197 -0.000788 13.43088 12.07045 9.93855 -0.006622 0.006413 -0.002312 3.58798 0.32962 11.55153 0.001726 -0.002691 0.005950 4.75847 11.61409 11.04743 0.003998 -0.010709 0.000983 13.24512 3.35623 11.22636 -0.004051 0.009331 0.009246 11.51783 3.41018 9.43644 0.001683 0.006075 -0.003549 1.17636 4.97199 6.91133 -0.000272 -0.001737 -0.005751 2.91717 4.38523 8.56923 -0.000826 -0.008033 -0.004629 11.82411 7.24197 3.71323 -0.005535 0.002668 -0.001794 9.74080 8.37913 8.21574 -0.005824 0.002073 0.003565 7.79490 10.59312 2.45229 0.001736 0.005112 0.004783 6.36605 12.48556 1.73192 -0.003084 0.002599 -0.002845 7.84677 1.45035 5.00514 -0.000157 0.005686 0.005085 9.28996 12.95456 5.73154 0.005554 -0.001937 0.009967 3.99784 2.71376 3.03187 0.002912 0.003117 -0.000809 2.82145 3.44709 0.95180 -0.002071 0.002783 0.001071 5.87104 1.53069 12.04772 -0.004394 0.000609 0.005514 7.06777 0.87190 0.62287 -0.009767 0.003020 0.001492 11.27147 6.59347 10.34374 -0.001460 -0.003098 0.002394 3.74517 2.85869 12.19266 -0.002921 -0.001251 -0.000749 ----------------------------------------------------------------------------------- total drift: -0.020613 -0.057127 0.035455 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4220144657 eV energy without entropy= -1428.4697002250 energy(sigma->0) = -1428.43790972 d Force = 0.2891471E-03[ 0.211E-03, 0.367E-03] d Energy = 0.2871122E-03 0.203E-05 d Force = 0.1460084E+01[ 0.146E+01, 0.146E+01] d Ewald = 0.1460085E+01-0.548E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000287 1 .order -0.000289 -0.000367 -0.000211 (g-gl).g = 0.144E-02 g.g = 0.157E-02 gl.gl = 0.132E-02 g(Force) = 0.157E-02 g(Stress)= 0.000E+00 ortho =-0.733E-05 gamma = 1.09346 trial = 0.23520 opt step = 0.55246 (harmonic = 0.55246) maximal distance =0.00179731 next E = -1428.422159 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2518880E-04 (-0.1013582E-01) number of electron 692.0000013 magnetization augmentation part 29.5167903 magnetization free energy = -0.142842199636E+04 energy without entropy= -0.142846979887E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1633839E-03 (-0.2196249E-03) number of electron 692.0000013 magnetization augmentation part 29.5170068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9911 0.9911 free energy = -0.142842215975E+04 energy without entropy= -0.142847005273E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1292711E-04 (-0.6871541E-05) number of electron 692.0000013 magnetization augmentation part 29.5168774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4652 1.0011 1.9292 free energy = -0.142842214682E+04 energy without entropy= -0.142847004748E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 4) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.3115274E-06 (-0.2954028E-05) number of electron 692.0000013 magnetization augmentation part 29.5168774 magnetization free energy = -0.142842214651E+04 energy without entropy= -0.142847008096E+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 -55.1919 3 -55.2110 4 -57.1288 5 -55.0501 6 -55.2577 7 -55.2728 8 -55.1582 9 -57.1961 10 -57.2199 11 -55.3113 12 -54.3928 13 -54.2768 14 -55.8265 15 -54.3312 16 -54.4447 17 -55.6377 18 -54.2193 19 -54.3156 20 -55.3592 21 -54.3725 22 -54.2071 23 -57.3767 24 -55.4882 25 -55.4850 26 -57.4229 27 -55.3882 28 -55.4950 29 -55.4599 30 -55.3079 31 -57.3545 32 -57.4037 33 -55.2732 34 -54.0772 35 -54.0295 36 -55.3907 37 -53.8417 38 -54.1037 39 -55.5325 40 -54.0989 41 -54.2669 42 -55.2150 43 -54.2283 44 -54.0854 45 -57.2675 46 -55.2930 47 -55.3725 48 -57.2577 49 -55.2400 50 -55.4471 51 -55.2125 52 -55.1598 53 -56.9029 54 -57.4592 55 -55.3326 56 -54.1627 57 -54.2527 58 -55.6579 59 -54.1358 60 -54.2304 61 -55.9376 62 -54.3392 63 -54.5181 64 -55.3613 65 -54.6274 66 -54.4707 67 -57.1764 68 -55.3481 69 -55.3509 70 -57.2400 71 -55.1921 72 -55.2954 73 -55.3402 74 -55.2728 75 -57.2837 76 -57.1319 77 -55.2668 78 -54.1305 79 -54.1851 80 -55.7105 81 -54.0950 82 -54.1490 83 -56.4146 84 -54.9831 85 -54.9776 86 -55.9982 87 -55.1480 88 -54.5866 89 -57.8271 90 -55.5565 91 -55.5649 92 -57.6785 93 -55.3726 94 -55.3995 95 -55.3800 96 -55.3592 97 -57.3035 98 -57.2513 99 -55.4017 100 -54.4991 101 -54.3846 102 -55.8142 103 -54.2649 104 -54.4759 105 -55.4137 106 -53.7413 107 -53.8059 108 -53.6052 109 -53.9357 110 -54.0035 111 -70.2319 112 -70.5699 113 -70.8609 114 -70.8214 115 -70.6476 116 -70.5297 117 -70.5516 118 -70.6522 119 -71.1438 120 -70.7549 121 -77.2275 122 -75.7985 123 -75.7745 124 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8.40280 11.41448 0.017637 -0.011900 0.001373 10.94080 2.75710 2.61575 0.009090 -0.005408 -0.003946 11.94970 11.22458 5.04511 -0.001215 -0.002210 -0.002038 1.52096 1.26751 4.58458 -0.012587 -0.017320 0.007904 10.33802 13.26750 10.29407 -0.011510 -0.007820 0.003796 2.26577 3.71730 11.02174 0.007980 0.000365 0.003188 1.23209 1.00764 10.85214 0.002182 -0.010901 -0.004448 4.70267 4.39291 5.10240 -0.005292 -0.005552 -0.004030 8.17281 7.41158 4.86899 -0.000316 -0.002699 -0.002443 2.02714 8.03772 9.16224 -0.005066 -0.002355 0.000054 5.93386 10.54417 9.39118 -0.000712 0.004130 0.002381 6.19625 1.45765 3.14525 -0.004149 0.003517 -0.015315 10.52424 5.62268 9.00387 0.013290 0.002490 -0.021187 13.05207 4.85775 5.20609 -0.005776 0.004003 0.003894 8.77878 10.83379 6.93571 0.012777 -0.011783 -0.019596 10.24174 9.64270 2.71480 0.001006 0.005478 -0.023426 1.35327 9.86613 11.91599 -0.000235 0.001075 -0.004414 1.03028 5.22493 0.47493 -0.001435 -0.000300 0.003051 5.23211 10.30925 2.41545 -0.000549 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-0.005025 0.000063 -0.004414 9.80661 1.09967 11.94254 0.001175 0.000439 -0.001773 9.16489 1.87325 0.71656 -0.000966 -0.000740 0.002135 13.28911 2.66379 1.64486 0.004928 0.001351 0.001116 0.48682 1.84036 12.88532 0.003858 0.000932 -0.001809 8.97490 4.04326 1.17914 -0.001301 -0.001358 -0.001854 7.05090 5.21222 2.21910 -0.002587 -0.000234 0.001446 8.49204 4.12008 6.12077 -0.001731 0.003610 0.003618 10.40247 2.89327 5.07010 0.004367 -0.001387 0.004486 7.25945 9.05775 7.22351 0.001866 -0.000898 -0.004558 3.13733 6.11251 7.15077 0.001211 0.004306 0.001414 1.12712 10.07967 9.28565 -0.004962 0.000384 -0.000476 13.43087 12.07030 9.93835 -0.010677 0.008321 -0.002361 3.58801 0.32893 11.55203 0.002464 -0.002091 0.005756 4.75850 11.61305 11.04771 0.001593 -0.009576 0.000486 13.24532 3.35620 11.22614 -0.005344 0.010968 0.015366 11.51787 3.41062 9.43649 0.000228 0.004984 -0.001877 1.17617 4.97142 6.91070 0.000931 -0.002780 -0.002174 2.91705 4.38483 8.56870 0.003016 -0.007576 -0.004149 11.82375 7.24201 3.71291 -0.006729 0.003117 0.000341 9.74077 8.37903 8.21555 -0.008173 0.003247 0.006980 7.79495 10.59317 2.45247 0.000668 0.007602 0.005667 6.36576 12.48561 1.73192 0.001397 0.004862 0.003377 7.84693 1.45052 5.00542 -0.001050 0.003398 0.002505 9.29016 12.95457 5.73182 0.006026 -0.000868 0.011931 3.99793 2.71460 3.03176 0.000574 0.003720 0.002844 2.82115 3.44749 0.95174 0.002378 -0.000194 0.000347 5.87068 1.53057 12.04742 -0.006609 0.001614 0.009970 7.06758 0.87215 0.62268 -0.010644 0.003141 0.001750 11.27116 6.59327 10.34388 -0.007209 -0.005259 -0.002544 3.74464 2.85850 12.19246 -0.003192 -0.000427 -0.000750 ----------------------------------------------------------------------------------- total drift: -0.015591 -0.050430 0.031740 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4221465082 eV energy without entropy= -1428.4700809637 energy(sigma->0) = -1428.43812466 d Force = 0.1175813E-03[-0.494E-04, 0.285E-03] d Energy = 0.1320425E-03-0.145E-04 d Force = 0.1968991E+01[ 0.197E+01, 0.197E+01] d Ewald = 0.1968991E+01 0.506E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1624650E-03 (-0.6762746E-02) number of electron 692.0000013 magnetization augmentation part 29.5161795 magnetization free energy = -0.142842230928E+04 energy without entropy= -0.142847028158E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1144399E-03 (-0.1505788E-03) number of electron 692.0000013 magnetization augmentation part 29.5163199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9231 0.9231 free energy = -0.142842242372E+04 energy without entropy= -0.142847047787E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 3) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) : 0.1002190E-04 (-0.4321241E-05) number of electron 692.0000013 magnetization augmentation part 29.5162790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4523 0.9675 1.9371 free energy = -0.142842241370E+04 energy without entropy= -0.142847045050E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8868228E-06 (-0.2481621E-05) number of electron 692.0000013 magnetization augmentation part 29.5162790 magnetization free energy = -0.142842241282E+04 energy without entropy= -0.142847047363E+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 -55.1910 3 -55.2103 4 -57.1288 5 -55.0493 6 -55.2567 7 -55.2722 8 -55.1574 9 -57.1954 10 -57.2192 11 -55.3106 12 -54.3921 13 -54.2759 14 -55.8257 15 -54.3304 16 -54.4442 17 -55.6377 18 -54.2196 19 -54.3160 20 -55.3589 21 -54.3727 22 -54.2073 23 -57.3765 24 -55.4882 25 -55.4853 26 -57.4227 27 -55.3886 28 -55.4947 29 -55.4602 30 -55.3082 31 -57.3541 32 -57.4040 33 -55.2733 34 -54.0774 35 -54.0298 36 -55.3909 37 -53.8421 38 -54.1043 39 -55.5329 40 -54.0995 41 -54.2675 42 -55.2156 43 -54.2287 44 -54.0858 45 -57.2674 46 -55.2930 47 -55.3725 48 -57.2583 49 -55.2400 50 -55.4472 51 -55.2129 52 -55.1599 53 -56.9029 54 -57.4595 55 -55.3329 56 -54.1629 57 -54.2530 58 -55.6577 59 -54.1362 60 -54.2311 61 -55.9376 62 -54.3393 63 -54.5185 64 -55.3616 65 -54.6279 66 -54.4708 67 -57.1770 68 -55.3481 69 -55.3511 70 -57.2395 71 -55.1924 72 -55.2951 73 -55.3402 74 -55.2730 75 -57.2835 76 -57.1316 77 -55.2660 78 -54.1303 79 -54.1848 80 -55.7101 81 -54.0945 82 -54.1485 83 -56.4149 84 -54.9841 85 -54.9771 86 -55.9979 87 -55.1484 88 -54.5868 89 -57.8268 90 -55.5566 91 -55.5652 92 -57.6791 93 -55.3732 94 -55.3996 95 -55.3798 96 -55.3594 97 -57.3041 98 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-37.8302 176 -38.1355 177 -38.2243 178 -37.2331 179 -37.6408 180 -37.3335 181 -37.1613 182 -37.8373 183 -38.0669 184 -38.1505 185 -37.7133 186 -38.2902 187 -38.3290 188 -37.6596 189 -37.6972 190 -37.5549 191 -37.7744 192 -36.8327 193 -36.9995 194 -37.2913 195 -37.5323 196 -39.8164 197 -36.7722 E-fermi : -0.3416 XC(G=0): -7.3936 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9475 2.00000 2 -22.6565 2.00000 3 -22.6272 2.00000 4 -22.5935 2.00000 5 -22.5812 2.00000 6 -22.5309 2.00000 7 -22.5071 2.00000 8 -22.4916 2.00000 9 -22.4209 2.00000 10 -22.3978 2.00000 11 -22.3566 2.00000 12 -22.3526 2.00000 13 -22.3107 2.00000 14 -22.2438 2.00000 15 -22.1825 2.00000 16 -22.0562 2.00000 17 -22.0402 2.00000 18 -21.9332 2.00000 19 -21.8832 2.00000 20 -21.8501 2.00000 21 -21.8384 2.00000 22 -21.8151 2.00000 23 -21.7571 2.00000 24 -21.6975 2.00000 25 -21.4595 2.00000 26 -20.2412 2.00000 27 -19.9073 2.00000 28 -19.8447 2.00000 29 -19.8340 2.00000 30 -19.7331 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-0.050123 0.040341 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4224128158 eV energy without entropy= -1428.4704736337 energy(sigma->0) = -1428.43843309 d Force = 0.2433250E-03[ 0.140E-03, 0.346E-03] d Energy = 0.2663077E-03-0.230E-04 d Force = 0.1263188E+01[ 0.126E+01, 0.126E+01] d Ewald = 0.1263188E+01 0.631E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000266 1 .order -0.000243 -0.000346 -0.000140 (g-gl).g = 0.167E-02 g.g = 0.164E-02 gl.gl = 0.157E-02 g(Force) = 0.164E-02 g(Stress)= 0.000E+00 ortho =-0.156E-03 gamma = 1.06300 trial = 0.23537 opt step = 0.39599 (harmonic = 0.39599) maximal distance =0.00140093 next E = -1428.422438 (d E = -0.00029) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1105477E-04 (-0.3150828E-02) number of electron 692.0000013 magnetization augmentation part 29.5157757 magnetization free energy = -0.142842242476E+04 energy without entropy= -0.142847049662E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.5362667E-04 (-0.7058301E-04) number of electron 692.0000013 magnetization augmentation part 29.5158789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9229 0.9229 free energy = -0.142842247838E+04 energy without entropy= -0.142847061522E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4836700E-05 (-0.1830698E-05) number of electron 692.0000013 magnetization augmentation part 29.5158789 magnetization free energy = -0.142842247355E+04 energy without entropy= -0.142847059455E+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 -55.1906 3 -55.2098 4 -57.1283 5 -55.0488 6 -55.2565 7 -55.2721 8 -55.1576 9 -57.1950 10 -57.2182 11 -55.3099 12 -54.3917 13 -54.2752 14 -55.8249 15 -54.3302 16 -54.4441 17 -55.6373 18 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-10739.96482-18268.45062-12241.99555 544.18342 -3327.60175 -1229.88293 n-local -1260.20690 -1258.95803 -1258.44582 -8.12971 -0.10673 -5.10815 augment 137.01080 139.30968 140.78978 -0.40462 2.29751 0.23344 Kinetic 11610.36075 11711.08577 11663.21667 -19.46687 -80.27355 -75.26534 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5832015 -13.5271302 -16.7887296 1.1639068 -1.1944123 4.1668706 in kB -12.2414751 -8.9108449 -11.0593869 0.7667105 -0.7868057 2.7448792 external PRESSURE = -10.7372356 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 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----------------------------------------------------------------------------------------------- 0.831E+01 0.583E+01 0.608E+02 -.922E-12 -.846E-12 -.110E-12 -.833E+01 -.591E+01 -.608E+02 0.279E-02 0.291E-01 0.805E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.58653 5.95261 11.87648 0.016983 0.009294 0.012635 0.28755 6.64580 12.47112 -0.007780 -0.003613 -0.004123 0.38111 7.91830 11.88926 -0.002558 -0.008163 0.004185 12.77290 8.03534 10.85691 0.007223 0.008663 0.005120 1.30946 8.85807 12.32291 -0.006251 -0.007524 -0.006577 2.12377 8.43955 13.36831 0.000673 -0.005480 0.005672 2.04488 7.15689 0.45933 -0.005154 -0.002997 -0.001036 1.12943 6.20918 0.01794 -0.005262 -0.000803 0.002316 2.89657 7.12289 1.67506 0.001371 0.007364 -0.001145 3.02276 9.26677 0.73730 -0.001559 -0.006747 0.001977 3.65780 9.01475 3.10547 0.000686 0.000385 0.004443 4.59295 10.03685 3.25237 -0.004158 0.001193 0.013178 4.67430 10.74468 4.45233 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12.15531 0.20610 8.76188 0.001255 0.000453 -0.000995 11.78749 12.83096 7.67114 0.000065 0.002039 0.004963 11.45447 0.31609 10.05219 -0.012785 -0.003001 -0.000467 0.05133 1.48673 10.20800 0.003851 -0.012169 0.007233 11.92312 1.46414 12.21804 0.004161 -0.002258 -0.011861 10.57409 1.47324 12.61807 -0.004799 0.001041 0.006227 10.21208 1.91543 0.41841 -0.005398 -0.003856 0.001469 11.18575 2.38116 1.30346 -0.003348 -0.001679 -0.004883 12.53010 2.34818 0.92771 -0.001252 0.000086 0.003137 12.90019 1.88057 13.14125 0.005098 0.003433 0.011146 9.79149 3.36871 3.06151 -0.004882 -0.000872 0.003290 8.84155 4.00580 2.25644 -0.004980 0.001338 -0.006705 7.76989 4.68151 2.84468 -0.000670 0.000273 -0.001732 7.63866 4.72368 4.23052 -0.008859 0.009537 -0.003586 8.58516 4.07171 5.03341 -0.004803 0.005229 0.000942 9.65101 3.39319 4.45679 0.000586 -0.000138 0.005733 5.40003 5.34236 5.39087 0.000118 -0.005187 -0.008683 5.12489 6.48042 6.34084 -0.009142 0.001145 0.004712 6.23480 7.33367 6.33631 -0.005884 0.007072 0.004106 7.17695 6.85034 5.30616 0.002493 0.008477 -0.001885 6.38477 8.40716 7.21081 0.001898 -0.005864 -0.006162 5.31740 8.60782 8.07335 0.001907 -0.001373 -0.006700 4.16205 7.82458 8.02906 0.008824 -0.014157 -0.011962 4.03304 6.72861 7.17279 -0.010010 0.002138 0.003446 3.16437 8.44078 8.94751 -0.004421 -0.004535 0.000649 5.12231 9.70190 9.05329 0.000573 -0.002980 -0.003408 3.06123 10.72500 10.02615 -0.009249 0.007473 0.000730 1.69874 10.87949 9.74755 0.015560 -0.000742 0.003604 1.02878 12.04696 10.10081 0.000100 -0.014364 -0.002419 1.73277 13.12324 10.64704 0.009069 0.001916 0.000689 3.06160 12.92797 11.03708 -0.010182 -0.006959 -0.004277 3.71936 11.73146 10.75377 0.000301 0.003309 0.005270 1.50119 3.63551 10.05362 -0.002453 -0.004485 0.005340 0.10143 3.05947 10.21463 -0.002395 -0.002838 -0.003541 12.57361 3.57880 9.22881 -0.000640 0.002384 -0.008835 12.96960 4.27659 8.13959 0.008787 0.000839 0.001768 0.90703 4.50090 7.85639 -0.018224 -0.000648 -0.009163 1.86555 4.16655 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3.74118 2.86661 0.87645 0.000688 0.003011 0.001059 4.26543 2.54044 13.09271 -0.000847 -0.006632 0.005377 5.45234 1.81225 13.01413 0.001469 0.000806 0.005396 6.12797 1.41909 0.69795 -0.007087 0.003264 0.007310 12.05198 6.84511 10.95724 0.001332 -0.001292 0.003974 3.40301 8.43956 1.83069 -0.010911 -0.015250 -0.020792 6.19580 2.14094 8.82954 -0.002039 0.002488 0.007420 8.39797 7.42107 12.37851 0.003469 0.007464 0.002673 13.39869 12.95054 4.39547 0.004617 0.001304 0.001240 12.28145 1.04938 10.90210 0.014284 0.003178 -0.002811 6.71062 5.59956 4.88285 -0.028775 -0.014277 0.003851 3.76681 9.60424 9.49125 -0.003716 -0.006543 -0.000863 12.04562 4.99279 7.33047 0.006999 -0.004677 -0.018099 9.30960 10.53227 4.66779 -0.005030 0.009284 -0.010875 3.77569 11.02986 6.72068 0.010568 0.000651 -0.016255 12.15506 4.83429 12.12604 -0.003271 0.000300 -0.001017 12.53701 8.93811 10.06606 -0.002375 -0.010222 0.001103 3.09146 6.19330 2.44314 -0.000176 0.004306 -0.000928 3.33283 10.43936 0.59751 0.002249 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6.93578 -0.006997 0.011321 0.013344 10.24156 9.64356 2.71467 -0.002639 0.003822 0.012607 1.35337 9.86557 11.91565 0.000789 -0.003686 -0.001344 1.02958 5.22456 0.47540 -0.000226 0.002386 0.003125 5.23236 10.30856 2.41548 0.002460 -0.003315 -0.003483 5.38382 11.56348 4.55367 0.005898 0.002723 -0.002325 2.20091 9.15462 6.17895 -0.008378 -0.000468 0.007496 2.05990 7.88954 4.04250 -0.003160 -0.002198 -0.001801 6.49127 11.49225 6.69781 0.000291 -0.004836 -0.005236 7.52126 0.07745 7.70257 -0.009033 0.000644 0.003779 3.61624 1.72486 8.50333 0.005446 -0.001566 0.004045 2.58114 13.08129 7.50731 -0.006737 -0.001320 -0.000777 5.37850 6.18414 9.69174 0.004831 -0.004594 -0.003200 8.92851 3.27801 11.87454 -0.007562 0.004968 0.004380 10.28493 7.67307 0.79253 0.000733 0.007358 -0.007281 12.04297 9.39541 0.84565 0.006410 0.006510 0.006539 10.17082 11.43523 11.02132 0.006087 0.008797 -0.006991 8.41976 9.70078 10.93071 0.011657 0.002595 -0.001951 1.26554 11.79376 0.10434 0.007757 -0.001359 -0.001750 1.82434 12.47327 2.42842 -0.000519 0.000212 0.000152 11.08812 13.00551 3.24660 0.006876 -0.001267 -0.003949 10.53308 12.22541 0.97074 0.002155 0.000374 -0.003015 1.49413 1.82064 7.61636 -0.003701 -0.007223 -0.000110 10.92070 12.16839 7.70097 -0.002945 0.000484 -0.005450 9.80643 1.09962 11.94264 0.007425 0.001955 0.001221 9.16495 1.87264 0.71703 0.007591 -0.000097 -0.001117 13.28931 2.66360 1.64512 0.003360 0.000983 -0.000791 0.48707 1.84036 12.88528 -0.002332 0.001132 -0.000300 8.97474 4.04282 1.17897 -0.000591 -0.001372 -0.004495 7.05069 5.21201 2.21864 0.000976 -0.002869 0.003554 8.49174 4.12069 6.12086 0.000241 0.002662 -0.003886 10.40216 2.89363 5.07010 0.006059 -0.002072 0.004331 7.25924 9.05764 7.22340 -0.003407 -0.004053 -0.004422 3.13678 6.11238 7.15053 0.005853 0.006930 0.000729 1.12666 10.07894 9.28577 -0.002704 0.005941 0.001760 13.43066 12.07025 9.93805 -0.004928 0.008731 -0.001153 3.58808 0.32798 11.55279 0.002649 -0.002135 0.005181 4.75855 11.61149 11.04810 -0.008112 -0.007099 -0.001418 13.24548 3.35637 11.22615 -0.001213 0.006733 0.004446 11.51791 3.41130 9.43653 -0.001278 0.003222 0.000599 1.17595 4.97061 6.90983 0.002182 -0.003806 0.000375 2.91695 4.38415 8.56792 0.008045 -0.006899 -0.004500 11.82314 7.24211 3.71250 -0.007932 0.002974 0.002264 9.74057 8.37896 8.21544 -0.009699 0.004422 0.008107 7.79502 10.59339 2.45283 -0.000711 0.006379 0.004278 6.36540 12.48576 1.73198 0.004670 0.006595 0.008279 7.84713 1.45080 5.00584 -0.001564 -0.000022 -0.000629 9.29054 12.95456 5.73241 -0.001533 -0.000646 0.002188 3.99806 2.71580 3.03168 0.000143 0.003698 0.004312 2.82080 3.44802 0.95166 0.005413 -0.001819 0.000241 5.87008 1.53045 12.04721 -0.005294 0.000262 0.007381 7.06712 0.87255 0.62246 -0.004905 -0.000489 0.000675 11.27062 6.59291 10.34403 -0.008570 -0.004606 -0.004297 3.74388 2.85823 12.19219 -0.002180 -0.000640 0.001114 ----------------------------------------------------------------------------------- total drift: -0.018698 -0.057109 0.031981 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4224735474 eV energy without entropy= -1428.4705945514 energy(sigma->0) = -1428.43851388 d Force = 0.5723874E-04[ 0.186E-04, 0.958E-04] d Energy = 0.6073157E-04-0.349E-05 d Force = 0.8617440E+00[ 0.862E+00, 0.862E+00] d Ewald = 0.8617439E+00 0.102E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2185976E-03 (-0.5187422E-02) number of electron 692.0000013 magnetization augmentation part 29.5157138 magnetization free energy = -0.142842269698E+04 energy without entropy= -0.142847073894E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.7995853E-04 (-0.1066509E-03) number of electron 692.0000013 magnetization augmentation part 29.5157705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9964 0.9964 free energy = -0.142842277694E+04 energy without entropy= -0.142847079717E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 3) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.7045048E-05 (-0.3007258E-05) number of electron 692.0000013 magnetization augmentation part 29.5157705 magnetization free energy = -0.142842276990E+04 energy without entropy= -0.142847080000E+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 -57.1063 2 -55.1908 3 -55.2097 4 -57.1280 5 -55.0486 6 -55.2561 7 -55.2716 8 -55.1575 9 -57.1946 10 -57.2182 11 -55.3108 12 -54.3925 13 -54.2756 14 -55.8254 15 -54.3312 16 -54.4449 17 -55.6374 18 -54.2195 19 -54.3162 20 -55.3585 21 -54.3727 22 -54.2076 23 -57.3764 24 -55.4883 25 -55.4854 26 -57.4223 27 -55.3886 28 -55.4947 29 -55.4600 30 -55.3079 31 -57.3541 32 -57.4049 33 -55.2732 34 -54.0769 35 -54.0297 36 -55.3909 37 -53.8420 38 -54.1043 39 -55.5332 40 -54.1006 41 -54.2686 42 -55.2162 43 -54.2286 44 -54.0856 45 -57.2677 46 -55.2931 47 -55.3731 48 -57.2593 49 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7.17261 -0.005808 0.003687 0.003596 3.16429 8.44057 8.94749 -0.002746 -0.005681 -0.000502 5.12214 9.70169 9.05322 0.000772 -0.002342 -0.003610 3.06107 10.72475 10.02619 -0.001029 0.004749 0.001132 1.69880 10.87924 9.74758 0.001606 -0.000608 0.000393 1.02875 12.04677 10.10072 -0.000207 -0.010812 -0.001428 1.73285 13.12313 10.64699 0.004768 -0.005710 -0.002056 3.06152 12.92757 11.03716 -0.002214 -0.001835 0.001195 3.71929 11.73103 10.75394 -0.000921 0.003596 0.004317 1.50118 3.63554 10.05348 0.002298 -0.003743 0.001759 0.10152 3.05936 10.21443 -0.005172 0.001434 0.006507 12.57362 3.57892 9.22867 -0.001210 -0.003063 -0.003255 12.96950 4.27660 8.13948 0.010819 0.002177 -0.002613 0.90684 4.50072 7.85605 -0.011226 -0.001514 -0.007277 1.86553 4.16641 8.74958 -0.005054 0.001561 -0.011376 11.07678 5.82779 7.92407 0.002327 0.000360 -0.007262 10.87005 6.95176 7.00854 -0.004063 0.004701 -0.003665 11.51396 6.66558 5.79575 -0.000966 -0.000492 -0.005289 12.30100 5.42113 5.98286 -0.007734 0.000994 0.007562 11.38918 7.49153 4.68157 -0.002429 -0.000302 -0.003573 10.63175 8.63790 4.89900 0.002420 -0.001776 -0.002139 10.11108 8.97036 6.15156 -0.001972 -0.000705 0.002219 10.18843 8.13435 7.25219 0.004622 -0.009241 0.005340 9.33470 10.21792 6.02963 -0.000052 -0.005814 -0.010741 10.09926 9.62290 3.92252 -0.004041 0.005196 -0.010839 8.61249 11.64861 4.14857 0.000601 0.002962 -0.002099 7.81643 11.53316 3.00493 -0.000895 0.003978 0.001793 7.02086 12.60290 2.59380 0.000513 -0.005689 0.003709 7.02401 0.38707 3.33993 -0.002407 0.006323 0.004389 7.86269 0.51443 4.45275 -0.005905 0.003195 -0.004986 8.65855 12.85921 4.85195 0.001233 -0.001177 -0.000333 5.57568 1.73921 1.94072 0.001070 -0.000869 -0.008884 4.38519 2.46405 2.04344 0.005385 0.001314 -0.001581 3.74105 2.86684 0.87641 0.006454 -0.001290 0.002005 4.26517 2.54039 13.09268 -0.001976 -0.005542 0.003439 5.45217 1.81224 13.01407 -0.005534 0.004167 0.007744 6.12773 1.41925 0.69790 -0.003256 0.001289 0.008829 12.05169 6.84495 10.95737 0.002769 -0.001594 0.005687 3.40286 8.43922 1.83042 -0.002530 -0.003325 0.003378 6.19587 2.14096 8.82989 -0.002343 0.004435 0.007017 8.39811 7.42142 12.37859 0.000336 0.001551 0.000784 13.39904 12.95048 4.39546 0.004704 0.001887 0.003784 12.28158 1.04941 10.90205 0.012086 -0.000032 -0.004271 6.71014 5.59950 4.88269 -0.017977 -0.009075 -0.000080 3.76672 9.60399 9.49119 -0.005814 -0.004957 0.000688 12.04558 4.99275 7.33036 0.001366 -0.000732 -0.015319 9.30947 10.53251 4.66778 -0.001855 0.001582 -0.003710 3.77563 11.02999 6.72047 0.010441 0.002770 -0.014232 12.15481 4.83412 12.12603 -0.001288 0.002148 0.000194 12.53700 8.93772 10.06604 -0.001427 -0.007616 0.000505 3.09150 6.19312 2.44312 -0.000696 0.007888 -0.002363 3.33314 10.43892 0.59720 0.001476 -0.017601 0.003215 12.27613 11.43034 12.63256 0.005303 0.006109 0.008778 7.74698 1.02807 10.20081 -0.005924 0.003728 0.000980 4.81181 3.82017 7.97102 0.000038 -0.002170 -0.004595 9.75201 5.72147 13.29814 0.005196 0.001762 0.004687 6.48509 8.40357 11.41475 0.008503 0.003807 -0.001071 10.94086 2.75706 2.61591 0.000672 -0.001471 -0.002934 11.94993 11.22476 5.04504 0.003104 0.005296 -0.002294 1.52226 1.26684 4.58490 0.008683 -0.002313 -0.003521 10.33781 13.26815 10.29362 0.005319 -0.000400 -0.003489 2.26622 3.71767 11.02095 0.002174 0.001162 -0.002056 1.23293 1.00723 10.85207 -0.010832 -0.001472 -0.005422 4.70171 4.39279 5.10151 0.005627 0.005798 -0.002779 8.17180 7.41177 4.86870 0.006164 0.000491 -0.006739 2.02719 8.03689 9.16281 -0.002478 -0.002716 -0.000207 5.93383 10.54344 9.39117 -0.011363 -0.004938 -0.000287 6.19602 1.45852 3.14532 0.008981 -0.008951 -0.009162 10.52461 5.62332 9.00369 -0.003597 -0.002454 0.010660 13.05113 4.85715 5.20564 -0.007892 0.002902 0.006159 8.77915 10.83387 6.93599 -0.004894 0.008675 0.009228 10.24144 9.64401 2.71477 -0.002194 0.003769 0.006705 1.35342 9.86527 11.91548 0.000478 -0.007028 -0.000122 1.02925 5.22442 0.47566 -0.000058 0.002453 0.003506 5.23251 10.30819 2.41545 0.000744 -0.002858 0.000154 5.38382 11.56337 4.55359 0.001282 -0.001468 -0.000610 2.20049 9.15476 6.17903 -0.003472 0.002267 0.003962 2.05972 7.88948 4.04257 -0.000573 0.001213 -0.000032 6.49131 11.49230 6.69792 0.000569 -0.004248 -0.004957 7.52137 0.07768 7.70273 -0.008612 0.000305 0.003868 3.61638 1.72507 8.50351 0.008115 -0.003889 0.003305 2.58103 13.08130 7.50767 -0.004501 0.000495 -0.000244 5.37868 6.18426 9.69151 0.006038 -0.006244 -0.002933 8.92804 3.27813 11.87524 -0.006637 0.004789 0.004454 10.28499 7.67342 0.79258 -0.000341 0.007137 -0.008064 12.04311 9.39589 0.84599 0.003123 0.004366 0.004878 10.17128 11.43540 11.02098 0.006238 0.003377 -0.003123 8.42017 9.70075 10.93028 0.012971 0.002639 -0.000993 1.26611 11.79379 0.10438 0.009269 -0.002104 -0.003856 1.82482 12.47345 2.42845 0.000973 0.000095 -0.000036 11.08862 13.00568 3.24642 0.005798 -0.000781 -0.002973 10.53365 12.22557 0.97055 -0.000520 0.000396 -0.003382 1.49445 1.82037 7.61648 -0.000556 -0.004840 -0.000585 10.92060 12.16875 7.70074 -0.001133 0.001402 -0.005479 9.80643 1.09962 11.94271 0.007742 0.001988 0.001928 9.16507 1.87236 0.71724 0.006455 -0.000185 -0.001214 13.28945 2.66352 1.64523 0.001545 0.000759 -0.001311 0.48716 1.84037 12.88527 -0.003087 0.001501 0.001145 8.97466 4.04260 1.17883 -0.000385 -0.001258 -0.006410 7.05061 5.21188 2.21847 0.001043 -0.003050 0.002793 8.49161 4.12101 6.12085 0.000405 0.002452 -0.005129 10.40209 2.89377 5.07016 0.005424 -0.001554 0.003603 7.25910 9.05753 7.22329 -0.004576 -0.005020 -0.004675 3.13660 6.11240 7.15042 0.002293 0.004752 0.000825 1.12641 10.07868 9.28585 0.000955 0.009045 0.003462 13.43050 12.07035 9.93789 0.000337 0.007034 -0.000597 3.58815 0.32750 11.55321 -0.000469 -0.005931 0.002074 4.75848 11.61067 11.04826 -0.009345 -0.005460 -0.000982 13.24553 3.35654 11.22622 0.000838 0.003468 -0.003729 11.51792 3.41167 9.43656 -0.001179 0.002725 0.000756 1.17587 4.97019 6.90942 0.001297 -0.003345 -0.000594 2.91700 4.38375 8.56750 0.007361 -0.006535 -0.005380 11.82276 7.24220 3.71233 -0.008401 0.002685 0.003351 9.74035 8.37898 8.21549 -0.005618 0.001458 0.000174 7.79504 10.59357 2.45305 -0.001001 0.006264 0.004412 6.36530 12.48592 1.73212 0.001874 0.004870 0.003841 7.84721 1.45094 5.00603 -0.001687 0.000388 -0.000727 9.29069 12.95455 5.73272 -0.005284 -0.000892 -0.002928 3.99813 2.71640 3.03169 0.002557 0.001969 0.000475 2.82071 3.44824 0.95163 0.004738 -0.001256 0.000752 5.86973 1.53040 12.04720 -0.003632 -0.000943 0.004950 7.06684 0.87272 0.62237 -0.003691 -0.001435 0.000635 11.27025 6.59268 10.34405 -0.004216 -0.003492 -0.001193 3.74349 2.85809 12.19207 -0.000497 -0.001890 0.003882 ----------------------------------------------------------------------------------- total drift: -0.014505 -0.050264 0.033424 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4227698952 eV energy without entropy= -1428.4708000022 energy(sigma->0) = -1428.43877993 d Force = 0.2999286E-03[ 0.224E-03, 0.375E-03] d Energy = 0.2963478E-03 0.358E-05 d Force = 0.4669871E+00[ 0.467E+00, 0.467E+00] d Ewald = 0.4669870E+00 0.105E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000296 1 .order -0.000300 -0.000375 -0.000224 (g-gl).g = 0.113E-02 g.g = 0.132E-02 gl.gl = 0.164E-02 g(Force) = 0.132E-02 g(Stress)= 0.000E+00 ortho = 0.116E-03 gamma = 0.69269 trial = 0.26749 opt step = 0.66554 (harmonic = 0.66554) maximal distance =0.00173056 next E = -1428.422941 (d E = -0.00047) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1546498E-04 (-0.1148157E-01) number of electron 692.0000012 magnetization augmentation part 29.5156697 magnetization free energy = -0.142842276148E+04 energy without entropy= -0.142847059690E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1780470E-03 (-0.2345896E-03) number of electron 692.0000012 magnetization augmentation part 29.5157402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0060 1.0060 free energy = -0.142842293952E+04 energy without entropy= -0.142847076736E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1515215E-04 (-0.6887126E-05) number of electron 692.0000012 magnetization augmentation part 29.5158426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4949 0.9791 2.0108 free energy = -0.142842292437E+04 energy without entropy= -0.142847072639E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 4) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.7264753E-06 (-0.3254643E-05) number of electron 692.0000012 magnetization augmentation part 29.5158426 magnetization free energy = -0.142842292364E+04 energy without entropy= -0.142847065232E+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 -55.1902 3 -55.2093 4 -57.1276 5 -55.0486 6 -55.2552 7 -55.2706 8 -55.1565 9 -57.1938 10 -57.2188 11 -55.3136 12 -54.3951 13 -54.2773 14 -55.8268 15 -54.3334 16 -54.4472 17 -55.6391 18 -54.2208 19 -54.3169 20 -55.3593 21 -54.3734 22 -54.2088 23 -57.3762 24 -55.4875 25 -55.4848 26 -57.4225 27 -55.3881 28 -55.4945 29 -55.4599 30 -55.3071 31 -57.3539 32 -57.4048 33 -55.2727 34 -54.0764 35 -54.0297 36 -55.3912 37 -53.8422 38 -54.1044 39 -55.5335 40 -54.1003 41 -54.2683 42 -55.2166 43 -54.2291 44 -54.0863 45 -57.2685 46 -55.2932 47 -55.3732 48 -57.2593 49 -55.2400 50 -55.4477 51 -55.2133 52 -55.1604 53 -56.9039 54 -57.4605 55 -55.3329 56 -54.1624 57 -54.2518 58 -55.6561 59 -54.1356 60 -54.2310 61 -55.9371 62 -54.3398 63 -54.5187 64 -55.3622 65 -54.6288 66 -54.4716 67 -57.1760 68 -55.3475 69 -55.3506 70 -57.2410 71 -55.1926 72 -55.2945 73 -55.3399 74 -55.2719 75 -57.2833 76 -57.1315 77 -55.2664 78 -54.1312 79 -54.1863 80 -55.7120 81 -54.0954 82 -54.1490 83 -56.4150 84 -54.9855 85 -54.9765 86 -55.9981 87 -55.1480 88 -54.5869 89 -57.8283 90 -55.5564 91 -55.5653 92 -57.6795 93 -55.3731 94 -55.3999 95 -55.3799 96 -55.3598 97 -57.3059 98 -57.2508 99 -55.4016 100 -54.4990 101 -54.3853 102 -55.8159 103 -54.2668 104 -54.4776 105 -55.4130 106 -53.7401 107 -53.8051 108 -53.6040 109 -53.9341 110 -54.0018 111 -70.2311 112 -70.5702 113 -70.8604 114 -70.8205 115 -70.6492 116 -70.5311 117 -70.5536 118 -70.6542 119 -71.1452 120 -70.7563 121 -77.2247 122 -75.7990 123 -75.7730 124 -75.8972 125 -75.9581 126 -76.8209 127 -76.0519 128 -76.1445 129 -76.1005 130 -76.1111 131 -77.2625 132 -76.0506 133 -75.8938 134 -75.4893 135 -75.7219 136 -77.1686 137 -75.8091 138 -75.9802 139 -75.9726 140 -75.8415 141 -77.0800 142 -76.6563 143 -76.4056 144 -76.0225 145 -75.9431 146 -37.9087 147 -38.0659 148 -37.5813 149 -37.5878 150 -37.7144 151 -37.7255 152 -37.4503 153 -37.4639 154 -37.7128 155 -37.6155 156 -38.3644 157 -38.1688 158 -37.2346 159 -37.3711 160 -36.9213 161 -37.2421 162 -37.2950 163 -37.3817 164 -37.5370 165 -37.3992 166 -38.2488 167 -38.0766 168 -37.2001 169 -37.6781 170 -37.3703 171 -37.3966 172 -37.5799 173 -37.6812 174 -37.9944 175 -37.8305 176 -38.1341 177 -38.2266 178 -37.2296 179 -37.6378 180 -37.3290 181 -37.1601 182 -37.8291 183 -38.0662 184 -38.1501 185 -37.7137 186 -38.2880 187 -38.3231 188 -37.6587 189 -37.7006 190 -37.5547 191 -37.7700 192 -36.8277 193 -36.9995 194 -37.2934 195 -37.5314 196 -39.8120 197 -36.7683 E-fermi : -0.3402 XC(G=0): -7.3937 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9500 2.00000 2 -22.6619 2.00000 3 -22.6227 2.00000 4 -22.5869 2.00000 5 -22.5808 2.00000 6 -22.5324 2.00000 7 -22.5096 2.00000 8 -22.4932 2.00000 9 -22.4233 2.00000 10 -22.3993 2.00000 11 -22.3585 2.00000 12 -22.3504 2.00000 13 -22.3112 2.00000 14 -22.2450 2.00000 15 -22.1816 2.00000 16 -22.0559 2.00000 17 -22.0423 2.00000 18 -21.9341 2.00000 19 -21.8826 2.00000 20 -21.8457 2.00000 21 -21.8379 2.00000 22 -21.8185 2.00000 23 -21.7599 2.00000 24 -21.6969 2.00000 25 -21.4576 2.00000 26 -20.2437 2.00000 27 -19.9080 2.00000 28 -19.8456 2.00000 29 -19.8362 2.00000 30 -19.7349 2.00000 31 -19.6973 2.00000 32 -19.6869 2.00000 33 -19.6622 2.00000 34 -19.6196 2.00000 35 -19.3382 2.00000 36 -18.1266 2.00000 37 -18.0579 2.00000 38 -17.9314 2.00000 39 -17.8936 2.00000 40 -17.7048 2.00000 41 -17.2439 2.00000 42 -17.0901 2.00000 43 -17.0728 2.00000 44 -16.9304 2.00000 45 -16.8581 2.00000 46 -16.8020 2.00000 47 -16.7250 2.00000 48 -16.6456 2.00000 49 -16.5472 2.00000 50 -16.3518 2.00000 51 -15.9789 2.00000 52 -15.9081 2.00000 53 -15.8179 2.00000 54 -15.7086 2.00000 55 -15.5756 2.00000 56 -15.3213 2.00000 57 -15.2372 2.00000 58 -15.2082 2.00000 59 -15.0317 2.00000 60 -14.9620 2.00000 61 -14.9466 2.00000 62 -14.7377 2.00000 63 -14.7052 2.00000 64 -14.6758 2.00000 65 -14.3798 2.00000 66 -14.2896 2.00000 67 -14.2502 2.00000 68 -14.1820 2.00000 69 -14.1509 2.00000 70 -14.1309 2.00000 71 -14.0421 2.00000 72 -13.9863 2.00000 73 -13.9416 2.00000 74 -13.9304 2.00000 75 -13.8812 2.00000 76 -13.8212 2.00000 77 -13.6638 2.00000 78 -13.5919 2.00000 79 -13.4441 2.00000 80 -13.3337 2.00000 81 -12.9978 2.00000 82 -12.8719 2.00000 83 -12.8466 2.00000 84 -12.7419 2.00000 85 -12.6133 2.00000 86 -12.5234 2.00000 87 -12.5116 2.00000 88 -12.4565 2.00000 89 -12.4001 2.00000 90 -12.2403 2.00000 91 -12.1299 2.00000 92 -11.9604 2.00000 93 -11.9225 2.00000 94 -11.6976 2.00000 95 -11.6691 2.00000 96 -11.5730 2.00000 97 -11.4189 2.00000 98 -11.4033 2.00000 99 -11.2740 2.00000 100 -11.1646 2.00000 101 -11.1285 2.00000 102 -11.0242 2.00000 103 -10.9972 2.00000 104 -10.9543 2.00000 105 -10.9316 2.00000 106 -10.8540 2.00000 107 -10.7914 2.00000 108 -10.6436 2.00000 109 -10.6076 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8.50378 0.012062 -0.007415 0.001991 2.58085 13.08130 7.50820 -0.000821 0.003259 0.000328 5.37895 6.18445 9.69117 0.007651 -0.008459 -0.002414 8.92734 3.27830 11.87628 -0.004943 0.004487 0.004357 10.28508 7.67395 0.79265 -0.001947 0.006703 -0.009215 12.04333 9.39660 0.84649 -0.001789 0.001331 0.002221 10.17196 11.43564 11.02047 0.006364 -0.004847 0.003107 8.42078 9.70071 10.92965 0.014713 0.002819 0.000604 1.26694 11.79383 0.10444 0.011693 -0.003265 -0.007375 1.82553 12.47373 2.42848 0.003678 0.000028 0.000027 11.08936 13.00595 3.24614 0.004303 -0.000319 -0.001671 10.53451 12.22581 0.97027 -0.004160 0.000393 -0.003530 1.49493 1.81998 7.61667 0.004403 -0.000791 -0.001428 10.92046 12.16930 7.70040 0.001964 0.002963 -0.005554 9.80645 1.09963 11.94280 0.008267 0.002114 0.002877 9.16526 1.87193 0.71755 0.004473 -0.000228 -0.001387 13.28966 2.66340 1.64539 -0.001103 0.000496 -0.002083 0.48728 1.84038 12.88524 -0.004100 0.002013 0.003172 8.97454 4.04227 1.17863 0.000057 -0.001047 -0.009201 7.05048 5.21168 2.21821 0.001069 -0.003185 0.001639 8.49141 4.12148 6.12084 0.000758 0.002029 -0.007329 10.40200 2.89399 5.07024 0.004104 -0.000512 0.002232 7.25890 9.05738 7.22313 -0.006134 -0.006413 -0.004996 3.13633 6.11245 7.15027 -0.003511 0.000974 0.001007 1.12603 10.07828 9.28597 0.006407 0.013788 0.005958 13.43025 12.07049 9.93765 0.008583 0.004684 0.000339 3.58826 0.32680 11.55385 -0.005203 -0.011720 -0.002854 4.75836 11.60944 11.04850 -0.011110 -0.002730 -0.000540 13.24562 3.35679 11.22631 0.004120 -0.001533 -0.016615 11.51793 3.41220 9.43660 -0.000872 0.001931 0.001080 1.17576 4.96955 6.90882 0.000107 -0.002443 -0.002002 2.91709 4.38314 8.56687 0.006278 -0.005762 -0.006463 11.82218 7.24233 3.71209 -0.008905 0.002354 0.004950 9.74002 8.37902 8.21557 0.000854 -0.002877 -0.012251 7.79507 10.59384 2.45338 -0.001416 0.006113 0.004434 6.36514 12.48616 1.73232 -0.002514 0.002398 -0.003208 7.84732 1.45114 5.00631 -0.001851 0.001190 -0.000869 9.29093 12.95453 5.73318 -0.010931 -0.001229 -0.010738 3.99822 2.71730 3.03172 0.006098 -0.000673 -0.005386 2.82057 3.44857 0.95159 0.003557 -0.000397 0.001598 5.86920 1.53032 12.04719 -0.000933 -0.002668 0.001191 7.06643 0.87299 0.62223 -0.001632 -0.002856 0.000547 11.26970 6.59234 10.34407 0.002665 -0.001675 0.003749 3.74292 2.85789 12.19190 0.002189 -0.003520 0.007897 ----------------------------------------------------------------------------------- total drift: -0.017012 -0.046222 0.036057 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4229236436 eV energy without entropy= -1428.4706523156 energy(sigma->0) = -1428.43883320 d Force = 0.1368682E-03[-0.603E-04, 0.334E-03] d Energy = 0.1537484E-03-0.169E-04 d Force = 0.6946987E+00[ 0.695E+00, 0.695E+00] d Ewald = 0.6946994E+00-0.663E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1533140E-03 (-0.3701484E-02) number of electron 692.0000012 magnetization augmentation part 29.5158868 magnetization free energy = -0.142842307768E+04 energy without entropy= -0.142847083240E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.6118459E-04 (-0.7724226E-04) number of electron 692.0000012 magnetization augmentation part 29.5158258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9795 0.9795 free energy = -0.142842313887E+04 energy without entropy= -0.142847087168E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.4678157E-05 (-0.1681569E-05) number of electron 692.0000012 magnetization augmentation part 29.5158258 magnetization free energy = -0.142842313419E+04 energy without entropy= -0.142847087526E+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 -55.1909 3 -55.2096 4 -57.1268 5 -55.0486 6 -55.2558 7 -55.2711 8 -55.1573 9 -57.1943 10 -57.2187 11 -55.3136 12 -54.3952 13 -54.2774 14 -55.8279 15 -54.3341 16 -54.4477 17 -55.6393 18 -54.2208 19 -54.3170 20 -55.3593 21 -54.3735 22 -54.2091 23 -57.3764 24 -55.4877 25 -55.4848 26 -57.4226 27 -55.3883 28 -55.4946 29 -55.4597 30 -55.3072 31 -57.3536 32 -57.4047 33 -55.2727 34 -54.0761 35 -54.0296 36 -55.3906 37 -53.8420 38 -54.1041 39 -55.5329 40 -54.1006 41 -54.2686 42 -55.2162 43 -54.2282 44 -54.0852 45 -57.2680 46 -55.2931 47 -55.3734 48 -57.2595 49 -55.2404 50 -55.4478 51 -55.2132 52 -55.1601 53 -56.9037 54 -57.4606 55 -55.3326 56 -54.1621 57 -54.2515 58 -55.6560 59 -54.1356 60 -54.2308 61 -55.9368 62 -54.3398 63 -54.5185 64 -55.3621 65 -54.6284 66 -54.4712 67 -57.1765 68 -55.3481 69 -55.3508 70 -57.2410 71 -55.1927 72 -55.2949 73 -55.3404 74 -55.2726 75 -57.2838 76 -57.1315 77 -55.2667 78 -54.1316 79 -54.1867 80 -55.7123 81 -54.0956 82 -54.1490 83 -56.4148 84 -54.9848 85 -54.9767 86 -55.9985 87 -55.1476 88 -54.5872 89 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167 -38.0760 168 -37.2002 169 -37.6785 170 -37.3703 171 -37.3966 172 -37.5794 173 -37.6819 174 -37.9943 175 -37.8295 176 -38.1348 177 -38.2278 178 -37.2310 179 -37.6378 180 -37.3294 181 -37.1606 182 -37.8290 183 -38.0663 184 -38.1503 185 -37.7127 186 -38.2893 187 -38.3234 188 -37.6587 189 -37.6998 190 -37.5542 191 -37.7699 192 -36.8273 193 -36.9989 194 -37.2925 195 -37.5311 196 -39.8102 197 -36.7683 E-fermi : -0.3402 XC(G=0): -7.3937 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9496 2.00000 2 -22.6627 2.00000 3 -22.6241 2.00000 4 -22.5866 2.00000 5 -22.5813 2.00000 6 -22.5316 2.00000 7 -22.5106 2.00000 8 -22.4931 2.00000 9 -22.4224 2.00000 10 -22.3990 2.00000 11 -22.3583 2.00000 12 -22.3520 2.00000 13 -22.3117 2.00000 14 -22.2446 2.00000 15 -22.1813 2.00000 16 -22.0560 2.00000 17 -22.0409 2.00000 18 -21.9339 2.00000 19 -21.8831 2.00000 20 -21.8479 2.00000 21 -21.8386 2.00000 22 -21.8170 2.00000 23 -21.7594 2.00000 24 -21.6964 2.00000 25 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324 -1.7677 2.00000 325 -1.7561 2.00000 326 -1.7433 2.00000 327 -1.7281 2.00000 328 -1.6968 2.00000 329 -1.6418 2.00000 330 -1.5988 2.00000 331 -1.5903 2.00000 332 -1.5160 2.00000 333 -1.5015 2.00000 334 -1.4515 2.00000 335 -1.4447 2.00000 336 -1.4206 2.00000 337 -1.4020 2.00000 338 -1.3635 2.00000 339 -1.3457 2.00000 340 -1.2730 2.00000 341 -1.1587 2.00000 342 -0.8484 2.00193 343 -0.6760 2.03896 344 -0.5950 2.07022 345 -0.4992 1.97749 346 -0.4779 1.91140 347 0.5329 -0.00000 348 0.6375 -0.00000 349 0.8318 -0.00000 350 0.8913 -0.00000 351 1.0710 -0.00000 352 1.1941 -0.00000 353 1.6530 -0.00000 354 1.6747 -0.00000 355 1.8237 -0.00000 356 1.8458 -0.00000 357 1.8949 -0.00000 358 1.9626 -0.00000 359 1.9769 -0.00000 360 2.1601 -0.00000 361 2.2226 -0.00000 362 2.7305 -0.00000 363 2.9676 -0.00000 364 3.0674 -0.00000 365 3.0783 -0.00000 366 3.1261 -0.00000 367 3.2194 -0.00000 368 3.2437 -0.00000 369 3.2769 -0.00000 370 3.3568 -0.00000 371 3.3687 -0.00000 372 3.4119 -0.00000 373 3.4370 -0.00000 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Hartree 5953.54282 9571.79283 6515.69958 -323.62834 1148.77935 201.82297 E(xc) -2772.83872 -2774.99443 -2772.40886 1.04924 5.77401 4.87424 Local -10739.44117-18261.12336-12247.13393 544.08072 -3328.33741 -1232.89166 n-local -1260.18035 -1258.95405 -1258.44787 -8.13705 -0.10825 -5.10857 augment 137.01048 139.31617 140.79163 -0.40641 2.29817 0.23148 Kinetic 11610.16741 11711.23772 11663.01789 -19.54665 -80.23344 -75.37643 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6688044 -13.5038494 -16.9252486 1.1856355 -1.2283211 4.1025085 in kB -12.2978650 -8.8955090 -11.1493172 0.7810241 -0.8091427 2.7024814 external PRESSURE = -10.7808971 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 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-.232E-03 0.898E+01 -.175E+02 0.175E+02 -.119E+02 0.193E+02 -.224E+02 0.292E+01 -.179E+01 0.486E+01 0.683E-04 0.158E-03 -.493E-03 ----------------------------------------------------------------------------------------------- 0.842E+01 0.578E+01 0.607E+02 -.114E-11 0.231E-12 0.519E-12 -.845E+01 -.585E+01 -.607E+02 0.140E-01 0.158E-01 0.624E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.58611 5.95224 11.87712 -0.002539 -0.002246 -0.000170 0.28709 6.64504 12.47158 -0.009177 -0.011784 0.002573 0.38097 7.91707 11.88975 -0.006794 0.008643 -0.009630 12.77271 8.03455 10.85729 0.000054 -0.003450 0.003596 1.30947 8.85693 12.32279 -0.007475 0.000448 -0.008568 2.12349 8.43867 13.36842 -0.003529 -0.006129 -0.002039 2.04417 7.15624 0.45966 -0.002945 -0.006455 0.004045 1.12860 6.20862 0.01878 -0.005305 -0.004172 -0.000646 2.89634 7.12256 1.67512 -0.005591 -0.012535 -0.002702 3.02281 9.26556 0.73687 -0.000313 -0.002221 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-0.003860 0.008685 ----------------------------------------------------------------------------------- total drift: -0.014103 -0.058747 0.034081 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4231341905 eV energy without entropy= -1428.4708752596 energy(sigma->0) = -1428.43904788 d Force = 0.2007539E-03[ 0.182E-03, 0.219E-03] d Energy = 0.2105469E-03-0.979E-05 d Force = 0.1972986E+00[ 0.197E+00, 0.197E+00] d Ewald = 0.1972990E+00-0.370E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000211 1 .order -0.000201 -0.000219 -0.000182 (g-gl).g = 0.196E-02 g.g = 0.172E-02 gl.gl = 0.132E-02 g(Force) = 0.172E-02 g(Stress)= 0.000E+00 ortho =-0.152E-03 gamma = 1.47860 trial = 0.14693 opt step = 0.58772 (harmonic = 0.86458) maximal distance =0.00238316 next E = -1428.423569 (d E = -0.00065) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2463438E-03 (-0.3297993E-01) number of electron 692.0000012 magnetization augmentation part 29.5161889 magnetization free energy = -0.142842289252E+04 energy without entropy= -0.142847069487E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.5222960E-03 (-0.6711924E-03) number of electron 692.0000012 magnetization augmentation part 29.5159742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0013 1.0013 free energy = -0.142842341482E+04 energy without entropy= -0.142847123016E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 3) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) : 0.3954598E-04 (-0.1715583E-04) number of electron 692.0000012 magnetization augmentation part 29.5162568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4983 0.9719 2.0246 free energy = -0.142842337527E+04 energy without entropy= -0.142847123343E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 4) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.7913477E-06 (-0.8052985E-05) number of electron 692.0000012 magnetization augmentation part 29.5162568 magnetization free energy = -0.142842337448E+04 energy without entropy= -0.142847117763E+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 -55.1912 3 -55.2102 4 -57.1258 5 -55.0493 6 -55.2562 7 -55.2709 8 -55.1569 9 -57.1927 10 -57.2182 11 -55.3126 12 -54.3947 13 -54.2758 14 -55.8277 15 -54.3334 16 -54.4473 17 -55.6411 18 -54.2221 19 -54.3172 20 -55.3596 21 -54.3741 22 -54.2104 23 -57.3759 24 -55.4875 25 -55.4842 26 -57.4230 27 -55.3883 28 -55.4955 29 -55.4598 30 -55.3070 31 -57.3540 32 -57.4044 33 -55.2740 34 -54.0768 35 -54.0313 36 -55.3921 37 -53.8437 38 -54.1051 39 -55.5332 40 -54.1004 41 -54.2680 42 -55.2165 43 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6.72846 7.17187 0.013055 -0.010875 -0.012020 3.16388 8.43934 8.94727 -0.001687 -0.005189 -0.000236 5.12145 9.70068 9.05280 -0.012182 -0.014829 -0.007355 3.06066 10.72354 10.02643 -0.004203 -0.005014 -0.003878 1.69848 10.87805 9.74759 -0.006956 0.006164 0.000917 1.02857 12.04571 10.10032 -0.004239 0.007915 0.002075 1.73321 13.12216 10.64660 0.000168 -0.015319 0.000326 3.06146 12.92585 11.03778 0.003762 0.005099 0.005454 3.71891 11.72911 10.75483 -0.003375 -0.001235 -0.001627 1.50142 3.63562 10.05267 -0.001181 0.000028 -0.020880 0.10167 3.05908 10.21411 0.001881 0.009874 0.010413 12.57362 3.57914 9.22818 0.008276 -0.005544 0.000048 12.96946 4.27675 8.13873 -0.011186 -0.009063 0.003610 0.90588 4.49978 7.85432 0.022211 0.000302 -0.003878 1.86513 4.16577 8.74747 0.008071 -0.005142 0.011512 11.07665 5.82796 7.92361 -0.012773 -0.006635 0.014791 10.86885 6.95114 7.00741 -0.001382 0.000478 0.011484 11.51258 6.66498 5.79461 -0.007295 0.003441 0.001378 12.29943 5.42058 5.98289 0.004214 0.005529 -0.024093 11.38730 7.49125 4.68064 -0.000691 0.002691 0.008085 10.63061 8.63808 4.89836 -0.003008 -0.001088 0.004025 10.11026 8.97008 6.15114 -0.006542 -0.001090 0.014972 10.18761 8.13345 7.25196 -0.007951 0.022648 -0.005465 9.33424 10.21825 6.02967 -0.009414 0.005363 0.020236 10.09818 9.62415 3.92240 0.007036 -0.009700 0.012651 8.61211 11.64918 4.14909 0.000844 0.019709 0.006949 7.81583 11.53398 3.00589 -0.002896 0.001320 -0.005985 7.02020 12.60323 2.59439 0.000949 0.012550 0.011115 7.02345 0.38798 3.34029 0.015332 -0.016530 0.005031 7.86253 0.51512 4.45315 0.001252 -0.003871 0.003664 8.65860 12.85954 4.85282 -0.008367 0.015402 -0.004998 5.57576 1.74014 1.94048 -0.011007 0.003609 0.005293 4.38568 2.46561 2.04334 -0.009912 0.008785 0.005408 3.74085 2.86774 0.87637 -0.000392 -0.001190 0.005740 4.26387 2.54008 13.09252 -0.005111 0.002697 -0.000177 5.45097 1.81243 13.01411 -0.006721 0.000005 0.002129 6.12668 1.41995 0.69794 0.008064 -0.004938 -0.010652 12.05051 6.84415 10.95815 0.002003 0.000507 0.002803 3.40247 8.43803 1.83028 0.003279 0.011956 0.023651 6.19611 2.14126 8.83171 -0.000680 0.002319 -0.000046 8.39863 7.42280 12.37893 -0.004629 -0.012239 -0.004508 13.40084 12.95028 4.39566 0.003907 -0.000804 -0.006652 12.28246 1.04940 10.90159 -0.008047 -0.007309 0.011670 6.70787 5.59924 4.88180 0.034460 0.023992 -0.010791 3.76606 9.60277 9.49100 0.000474 -0.003134 -0.000103 12.04521 4.99268 7.32957 -0.011871 0.002018 0.015771 9.30895 10.53335 4.66792 -0.002757 -0.006152 0.012298 3.77568 11.03074 6.71916 0.001952 0.015426 0.025259 12.15374 4.83348 12.12601 0.004609 -0.000091 0.007392 12.53693 8.93584 10.06591 0.003609 0.001927 0.003411 3.09168 6.19268 2.44288 0.001717 -0.019630 0.019084 3.33455 10.43627 0.59589 0.006140 0.029649 -0.002695 12.27828 11.43073 12.63231 -0.003581 -0.005104 0.007643 7.74563 1.02846 10.20397 -0.002877 -0.002802 -0.001630 4.81390 3.82001 7.97000 -0.005931 0.002018 -0.005414 9.75121 5.72255 13.29993 -0.011842 0.007392 -0.012331 6.48607 8.40498 11.41509 0.015753 -0.011559 -0.000399 10.94091 2.75693 2.61596 -0.013434 0.004140 0.004753 11.95044 11.22533 5.04478 0.004982 0.010648 -0.003676 1.52467 1.26564 4.58518 0.006585 0.002319 -0.001191 10.33781 13.26906 10.29272 0.005554 0.001791 -0.001787 2.26701 3.71830 11.01957 -0.000372 0.000352 -0.003673 1.23347 1.00648 10.85160 0.001900 -0.006481 0.004225 4.70056 4.39286 5.09995 0.009945 0.014485 0.005438 8.17067 7.41204 4.86784 -0.010404 -0.012961 -0.000726 2.02708 8.03547 9.16364 -0.002391 -0.004566 -0.005794 5.93296 10.54199 9.39113 0.004488 0.012549 0.004429 6.19630 1.45917 3.14476 0.002064 0.005184 -0.000549 10.52496 5.62410 9.00408 0.010718 -0.000226 -0.019820 13.04920 4.85645 5.20538 -0.000447 -0.000364 0.001583 8.77939 10.83453 6.93696 0.010528 -0.012724 -0.023223 10.24085 9.64621 2.71509 0.000327 0.001141 -0.024504 1.35368 9.86346 11.91470 -0.000629 -0.006671 -0.001124 1.02770 5.22381 0.47700 0.000313 -0.001499 0.006606 5.23314 10.30639 2.41548 -0.010157 -0.003157 0.018763 5.38364 11.56260 4.55326 0.004916 0.004913 0.005403 2.19866 9.15561 6.17937 0.008585 0.009879 -0.001841 2.05902 7.88940 4.04294 0.007717 0.013246 0.007426 6.49153 11.49244 6.69828 -0.008970 0.012915 0.002448 7.52169 0.07879 7.70358 0.002402 -0.002386 0.004080 3.61739 1.72588 8.50443 0.000740 0.005862 0.011064 2.58044 13.08140 7.50937 0.016084 0.007119 0.000680 5.37976 6.18462 9.69037 -0.004628 -0.000270 -0.011243 8.92568 3.27882 11.87866 0.007253 -0.000732 0.010274 10.28523 7.67528 0.79255 -0.004391 -0.005023 -0.000901 12.04374 9.39819 0.84765 -0.013620 -0.002631 -0.007613 10.17362 11.43603 11.01944 0.007147 -0.014852 0.010237 8.42253 9.70070 10.92827 0.014169 0.003161 0.000054 1.26910 11.79382 0.10434 0.002353 -0.000350 -0.000466 1.82719 12.47433 2.42857 -0.004642 -0.001090 -0.004378 11.09110 13.00651 3.24550 0.004136 0.000273 -0.000586 10.53625 12.22635 0.96956 0.001014 0.001271 -0.000684 1.49611 1.81909 7.61703 0.007180 0.001920 -0.001439 10.92021 12.17058 7.69950 0.004452 0.004176 -0.003413 9.80671 1.09969 11.94309 0.003553 -0.001617 -0.002679 9.16579 1.87100 0.71818 -0.005211 -0.001002 -0.000871 13.29007 2.66317 1.64568 -0.003772 0.000496 -0.002545 0.48744 1.84047 12.88527 -0.002452 0.002105 0.004290 8.97428 4.04152 1.17793 -0.002399 0.000032 -0.000388 7.05024 5.21116 2.21771 -0.005391 0.001163 -0.003559 8.49100 4.12258 6.12060 -0.001497 0.002966 -0.007684 10.40190 2.89443 5.07048 -0.003909 0.005170 -0.000733 7.25827 9.05686 7.22263 0.002601 -0.001980 -0.007242 3.13563 6.11256 7.14995 -0.011025 -0.003437 0.001353 1.12539 10.07782 9.28639 0.002670 0.004147 0.000146 13.42997 12.07092 9.93714 0.016501 0.000178 0.001218 3.58834 0.32492 11.55515 -0.003926 -0.005857 -0.001653 4.75779 11.60670 11.04900 -0.006411 0.002560 0.003603 13.24593 3.35729 11.22604 0.001735 -0.003969 -0.012751 11.51792 3.41343 9.43671 -0.004500 -0.000461 0.001438 1.17551 4.96810 6.90745 -0.001971 -0.000714 -0.006236 2.91744 4.38167 8.56532 -0.010771 -0.006433 -0.007630 11.82067 7.24268 3.71170 -0.001259 -0.003414 -0.012051 9.73934 8.37901 8.21540 0.002436 -0.006312 -0.010601 7.79511 10.59461 2.45422 -0.003608 -0.003135 -0.002111 6.36473 12.48674 1.73268 0.000921 0.001088 0.001254 7.84750 1.45160 5.00689 -0.003198 -0.004148 -0.006280 9.29112 12.95445 5.73388 -0.014929 0.000635 -0.015227 3.99860 2.71925 3.03162 0.008830 -0.002536 -0.007693 2.82037 3.44929 0.95153 0.010481 -0.004438 0.002586 5.86804 1.53007 12.04721 -0.001638 -0.002095 0.005388 7.06549 0.87348 0.62195 0.005026 -0.006960 0.000565 11.26859 6.59154 10.34422 0.021264 0.003383 0.017062 3.74173 2.85735 12.19176 0.002814 -0.004646 0.010317 ----------------------------------------------------------------------------------- total drift: -0.005213 -0.031532 0.038795 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4233744835 eV energy without entropy= -1428.4711776266 energy(sigma->0) = -1428.43930886 d Force = 0.1877135E-03[-0.171E-03, 0.546E-03] d Energy = 0.2402930E-03-0.526E-04 d Force = 0.5930578E+00[ 0.594E+00, 0.592E+00] d Ewald = 0.5930570E+00 0.793E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2975655E-04 (-0.1856432E-02) number of electron 692.0000012 magnetization augmentation part 29.5161373 magnetization free energy = -0.142842334552E+04 energy without entropy= -0.142847116955E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2787107E-04 (-0.3794282E-04) number of electron 692.0000012 magnetization augmentation part 29.5161857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9712 0.9712 free energy = -0.142842337339E+04 energy without entropy= -0.142847117636E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 3) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) : 0.3002773E-05 (-0.8922215E-06) number of electron 692.0000012 magnetization augmentation part 29.5161857 magnetization free energy = -0.142842337039E+04 energy without entropy= -0.142847117233E+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 -57.1034 2 -55.1910 3 -55.2098 4 -57.1257 5 -55.0488 6 -55.2559 7 -55.2709 8 -55.1570 9 -57.1933 10 -57.2185 11 -55.3129 12 -54.3948 13 -54.2764 14 -55.8279 15 -54.3337 16 -54.4473 17 -55.6406 18 -54.2218 19 -54.3173 20 -55.3598 21 -54.3741 22 -54.2101 23 -57.3761 24 -55.4876 25 -55.4846 26 -57.4230 27 -55.3884 28 -55.4952 29 -55.4599 30 -55.3072 31 -57.3537 32 -57.4044 33 -55.2734 34 -54.0765 35 -54.0307 36 -55.3914 37 -53.8431 38 -54.1048 39 -55.5330 40 -54.1005 41 -54.2684 42 -55.2163 43 -54.2285 44 -54.0856 45 -57.2677 46 -55.2929 47 -55.3730 48 -57.2592 49 -55.2400 50 -55.4475 51 -55.2130 52 -55.1599 53 -56.9042 54 -57.4608 55 -55.3333 56 -54.1627 57 -54.2519 58 -55.6566 59 -54.1362 60 -54.2314 61 -55.9374 62 -54.3402 63 -54.5184 64 -55.3627 65 -54.6289 66 -54.4720 67 -57.1751 68 -55.3481 69 -55.3507 70 -57.2420 71 -55.1927 72 -55.2948 73 -55.3401 74 -55.2718 75 -57.2832 76 -57.1317 77 -55.2671 78 -54.1317 79 -54.1873 80 -55.7131 81 -54.0964 82 -54.1493 83 -56.4154 84 -54.9852 85 -54.9773 86 -55.9993 87 -55.1473 88 -54.5875 89 -57.8288 90 -55.5566 91 -55.5653 92 -57.6787 93 -55.3732 94 -55.3997 95 -55.3800 96 -55.3601 97 -57.3057 98 -57.2513 99 -55.4008 100 -54.4979 101 -54.3845 102 -55.8159 103 -54.2662 104 -54.4772 105 -55.4133 106 -53.7401 107 -53.8050 108 -53.6040 109 -53.9337 110 -54.0012 111 -70.2279 112 -70.5675 113 -70.8619 114 -70.8223 115 -70.6493 116 -70.5317 117 -70.5553 118 -70.6537 119 -71.1481 120 -70.7579 121 -77.2264 122 -75.7978 123 -75.7704 124 -75.8985 125 -75.9595 126 -76.8215 127 -76.0508 128 -76.1454 129 -76.0988 130 -76.1093 131 -77.2628 132 -76.0479 133 -75.8958 134 -75.4891 135 -75.7234 136 -77.1705 137 -75.8042 138 -75.9822 139 -75.9729 140 -75.8423 141 -77.0811 142 -76.6563 143 -76.4023 144 -76.0215 145 -75.9435 146 -37.9112 147 -38.0666 148 -37.5773 149 -37.5921 150 -37.7149 151 -37.7230 152 -37.4463 153 -37.4665 154 -37.7180 155 -37.6128 156 -38.3689 157 -38.1722 158 -37.2376 159 -37.3688 160 -36.9193 161 -37.2427 162 -37.2922 163 -37.3788 164 -37.5369 165 -37.3985 166 -38.2492 167 -38.0759 168 -37.2013 169 -37.6806 170 -37.3704 171 -37.3970 172 -37.5779 173 -37.6825 174 -37.9946 175 -37.8287 176 -38.1379 177 -38.2283 178 -37.2320 179 -37.6374 180 -37.3316 181 -37.1617 182 -37.8294 183 -38.0668 184 -38.1498 185 -37.7106 186 -38.2916 187 -38.3239 188 -37.6608 189 -37.6989 190 -37.5517 191 -37.7688 192 -36.8263 193 -36.9970 194 -37.2920 195 -37.5330 196 -39.8048 197 -36.7681 E-fermi : -0.3406 XC(G=0): -7.3937 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9487 2.00000 2 -22.6647 2.00000 3 -22.6282 2.00000 4 -22.5870 2.00000 5 -22.5827 2.00000 6 -22.5300 2.00000 7 -22.5116 2.00000 8 -22.4927 2.00000 9 -22.4206 2.00000 10 -22.3984 2.00000 11 -22.3576 2.00000 12 -22.3545 2.00000 13 -22.3123 2.00000 14 -22.2434 2.00000 15 -22.1800 2.00000 16 -22.0563 2.00000 17 -22.0379 2.00000 18 -21.9334 2.00000 19 -21.8839 2.00000 20 -21.8523 2.00000 21 -21.8398 2.00000 22 -21.8130 2.00000 23 -21.7586 2.00000 24 -21.6950 2.00000 25 -21.4595 2.00000 26 -20.2454 2.00000 27 -19.9099 2.00000 28 -19.8465 2.00000 29 -19.8373 2.00000 30 -19.7351 2.00000 31 -19.6975 2.00000 32 -19.6861 2.00000 33 -19.6622 2.00000 34 -19.6194 2.00000 35 -19.3351 2.00000 36 -18.1262 2.00000 37 -18.0588 2.00000 38 -17.9313 2.00000 39 -17.8955 2.00000 40 -17.7047 2.00000 41 -17.2439 2.00000 42 -17.0896 2.00000 43 -17.0724 2.00000 44 -16.9299 2.00000 45 -16.8581 2.00000 46 -16.8017 2.00000 47 -16.7254 2.00000 48 -16.6454 2.00000 49 -16.5473 2.00000 50 -16.3535 2.00000 51 -15.9787 2.00000 52 -15.9084 2.00000 53 -15.8180 2.00000 54 -15.7086 2.00000 55 -15.5762 2.00000 56 -15.3211 2.00000 57 -15.2359 2.00000 58 -15.2083 2.00000 59 -15.0341 2.00000 60 -14.9625 2.00000 61 -14.9470 2.00000 62 -14.7376 2.00000 63 -14.7055 2.00000 64 -14.6768 2.00000 65 -14.3798 2.00000 66 -14.2890 2.00000 67 -14.2493 2.00000 68 -14.1808 2.00000 69 -14.1508 2.00000 70 -14.1308 2.00000 71 -14.0412 2.00000 72 -13.9863 2.00000 73 -13.9417 2.00000 74 -13.9315 2.00000 75 -13.8814 2.00000 76 -13.8215 2.00000 77 -13.6643 2.00000 78 -13.5923 2.00000 79 -13.4446 2.00000 80 -13.3344 2.00000 81 -12.9981 2.00000 82 -12.8728 2.00000 83 -12.8469 2.00000 84 -12.7411 2.00000 85 -12.6137 2.00000 86 -12.5234 2.00000 87 -12.5115 2.00000 88 -12.4568 2.00000 89 -12.4004 2.00000 90 -12.2408 2.00000 91 -12.1306 2.00000 92 -11.9617 2.00000 93 -11.9235 2.00000 94 -11.6949 2.00000 95 -11.6695 2.00000 96 -11.5729 2.00000 97 -11.4193 2.00000 98 -11.4044 2.00000 99 -11.2747 2.00000 100 -11.1651 2.00000 101 -11.1284 2.00000 102 -11.0248 2.00000 103 -10.9973 2.00000 104 -10.9552 2.00000 105 -10.9313 2.00000 106 -10.8539 2.00000 107 -10.7916 2.00000 108 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3.61724 1.72579 8.50432 0.002743 0.003626 0.009542 2.58052 13.08139 7.50916 0.013193 0.006541 0.000730 5.37961 6.18459 9.69052 -0.002412 -0.001598 -0.009745 8.92598 3.27872 11.87823 0.005032 0.000243 0.009384 10.28520 7.67505 0.79257 -0.003944 -0.002768 -0.002441 12.04367 9.39791 0.84744 -0.011531 -0.001830 -0.005818 10.17332 11.43596 11.01962 0.007129 -0.013140 0.008897 8.42222 9.70070 10.92852 0.014504 0.003143 0.000117 1.26871 11.79382 0.10436 0.004289 -0.000833 -0.001693 1.82690 12.47422 2.42855 -0.002925 -0.000820 -0.003607 11.09079 13.00641 3.24562 0.004416 0.000223 -0.000911 10.53593 12.22625 0.96969 0.000340 0.001227 -0.001197 1.49590 1.81925 7.61697 0.006896 0.001507 -0.001424 10.92026 12.17035 7.69966 0.004045 0.004129 -0.003862 9.80666 1.09968 11.94304 0.004366 -0.000959 -0.001682 9.16570 1.87117 0.71807 -0.003527 -0.000870 -0.000925 13.29000 2.66321 1.64563 -0.003243 0.000528 -0.002428 0.48742 1.84046 12.88526 -0.002721 0.002158 0.004155 8.97432 4.04166 1.17806 -0.001948 -0.000132 -0.002013 7.05028 5.21125 2.21780 -0.004306 0.000421 -0.002712 8.49107 4.12238 6.12064 -0.001125 0.002904 -0.007633 10.40192 2.89435 5.07044 -0.002504 0.004242 -0.000212 7.25838 9.05695 7.22272 0.001011 -0.002786 -0.006876 3.13576 6.11254 7.15001 -0.009791 -0.002646 0.001252 1.12551 10.07790 9.28631 0.003215 0.005767 0.001187 13.43002 12.07085 9.93724 0.015167 0.000999 0.001043 3.58832 0.32526 11.55491 -0.004202 -0.007021 -0.001793 4.75789 11.60719 11.04891 -0.007273 0.001438 0.002953 13.24588 3.35720 11.22609 0.002172 -0.003443 -0.013522 11.51792 3.41321 9.43669 -0.003871 0.000060 0.001414 1.17556 4.96836 6.90770 -0.001548 -0.001080 -0.005605 2.91738 4.38193 8.56560 -0.007894 -0.006414 -0.007480 11.82094 7.24262 3.71177 -0.002684 -0.002353 -0.009139 9.73946 8.37901 8.21543 0.002129 -0.005648 -0.010898 7.79510 10.59447 2.45407 -0.003185 -0.001388 -0.000845 6.36480 12.48664 1.73261 0.000439 0.001427 0.000601 7.84747 1.45152 5.00679 -0.002980 -0.003107 -0.005305 9.29109 12.95447 5.73375 -0.014153 0.000318 -0.014319 3.99853 2.71890 3.03163 0.008468 -0.002081 -0.007299 2.82040 3.44916 0.95154 0.009253 -0.003619 0.002416 5.86825 1.53011 12.04721 -0.001586 -0.002181 0.004675 7.06565 0.87339 0.62200 0.003587 -0.006095 0.000632 11.26879 6.59168 10.34419 0.017722 0.002384 0.014699 3.74194 2.85745 12.19178 0.002784 -0.004499 0.010070 ----------------------------------------------------------------------------------- total drift: -0.010364 -0.041039 0.035798 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4233703866 eV energy without entropy= -1428.4711723300 energy(sigma->0) = -1428.43930437 d Force = 0.9903830E-05[-0.209E-04, 0.407E-04] d Energy =-0.4096903E-05 0.140E-04 d Force =-0.1414743E+00[-0.141E+00,-0.142E+00] d Ewald =-0.1414743E+00-0.162E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2180356E-03 (-0.4404658E-02) number of electron 692.0000012 magnetization augmentation part 29.5166042 magnetization free energy = -0.142842359142E+04 energy without entropy= -0.142847147685E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.7649272E-04 (-0.9710771E-04) number of electron 692.0000012 magnetization augmentation part 29.5164186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9074 0.9074 free energy = -0.142842366792E+04 energy without entropy= -0.142847155874E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 3) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.7024115E-05 (-0.2437616E-05) number of electron 692.0000012 magnetization augmentation part 29.5164186 magnetization free energy = -0.142842366089E+04 energy without entropy= -0.142847156413E+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 -57.1044 2 -55.1913 3 -55.2101 4 -57.1259 5 -55.0489 6 -55.2569 7 -55.2721 8 -55.1579 9 -57.1936 10 -57.2174 11 -55.3124 12 -54.3939 13 -54.2756 14 -55.8282 15 -54.3331 16 -54.4468 17 -55.6409 18 -54.2216 19 -54.3173 20 -55.3592 21 -54.3738 22 -54.2101 23 -57.3760 24 -55.4879 25 -55.4850 26 -57.4228 27 -55.3887 28 -55.4951 29 -55.4598 30 -55.3074 31 -57.3540 32 -57.4046 33 -55.2734 34 -54.0766 35 -54.0310 36 -55.3915 37 -53.8436 38 -54.1050 39 -55.5328 40 -54.1010 41 -54.2688 42 -55.2164 43 -54.2279 44 -54.0849 45 -57.2674 46 -55.2931 47 -55.3732 48 -57.2597 49 -55.2405 50 -55.4476 51 -55.2133 52 -55.1600 53 -56.9035 54 -57.4605 55 -55.3334 56 -54.1628 57 -54.2521 58 -55.6569 59 -54.1366 60 -54.2316 61 -55.9374 62 -54.3399 63 -54.5181 64 -55.3622 65 -54.6284 66 -54.4716 67 -57.1759 68 -55.3486 69 -55.3512 70 -57.2411 71 -55.1931 72 -55.2955 73 -55.3407 74 -55.2726 75 -57.2837 76 -57.1309 77 -55.2669 78 -54.1319 79 -54.1873 80 -55.7127 81 -54.0964 82 -54.1490 83 -56.4154 84 -54.9852 85 -54.9771 86 -55.9991 87 -55.1477 88 -54.5881 89 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167 -38.0769 168 -37.2013 169 -37.6797 170 -37.3710 171 -37.3977 172 -37.5764 173 -37.6836 174 -37.9946 175 -37.8272 176 -38.1384 177 -38.2285 178 -37.2344 179 -37.6391 180 -37.3333 181 -37.1619 182 -37.8323 183 -38.0660 184 -38.1513 185 -37.7106 186 -38.2920 187 -38.3261 188 -37.6608 189 -37.6968 190 -37.5521 191 -37.7703 192 -36.8284 193 -36.9973 194 -37.2905 195 -37.5332 196 -39.8061 197 -36.7699 E-fermi : -0.3410 XC(G=0): -7.3937 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9511 2.00000 2 -22.6624 2.00000 3 -22.6304 2.00000 4 -22.5886 2.00000 5 -22.5823 2.00000 6 -22.5323 2.00000 7 -22.5100 2.00000 8 -22.4928 2.00000 9 -22.4228 2.00000 10 -22.3988 2.00000 11 -22.3576 2.00000 12 -22.3521 2.00000 13 -22.3117 2.00000 14 -22.2423 2.00000 15 -22.1814 2.00000 16 -22.0556 2.00000 17 -22.0411 2.00000 18 -21.9336 2.00000 19 -21.8844 2.00000 20 -21.8484 2.00000 21 -21.8382 2.00000 22 -21.8153 2.00000 23 -21.7570 2.00000 24 -21.6961 2.00000 25 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324 -1.7678 2.00000 325 -1.7559 2.00000 326 -1.7429 2.00000 327 -1.7276 2.00000 328 -1.6963 2.00000 329 -1.6419 2.00000 330 -1.5983 2.00000 331 -1.5901 2.00000 332 -1.5162 2.00000 333 -1.5017 2.00000 334 -1.4516 2.00000 335 -1.4450 2.00000 336 -1.4204 2.00000 337 -1.4023 2.00000 338 -1.3639 2.00000 339 -1.3459 2.00000 340 -1.2732 2.00000 341 -1.1591 2.00000 342 -0.8473 2.00201 343 -0.6752 2.03967 344 -0.5957 2.07023 345 -0.4998 1.97701 346 -0.4786 1.91109 347 0.5333 -0.00000 348 0.6379 -0.00000 349 0.8317 -0.00000 350 0.8910 -0.00000 351 1.0709 -0.00000 352 1.1931 -0.00000 353 1.6527 -0.00000 354 1.6742 -0.00000 355 1.8236 -0.00000 356 1.8457 -0.00000 357 1.8950 -0.00000 358 1.9625 -0.00000 359 1.9762 -0.00000 360 2.1604 -0.00000 361 2.2231 -0.00000 362 2.7310 -0.00000 363 2.9675 -0.00000 364 3.0675 -0.00000 365 3.0784 -0.00000 366 3.1266 -0.00000 367 3.2190 -0.00000 368 3.2439 -0.00000 369 3.2767 -0.00000 370 3.3565 -0.00000 371 3.3687 -0.00000 372 3.4116 -0.00000 373 3.4365 -0.00000 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Hartree 5953.00033 9569.75027 6517.76826 -323.73913 1149.55460 202.80613 E(xc) -2772.85233 -2775.01156 -2772.41057 1.05103 5.77623 4.87701 Local -10737.83334-18256.02706-12252.81589 544.01516 -3330.36258 -1235.36857 n-local -1260.19137 -1258.98124 -1258.48844 -8.13743 -0.10788 -5.09749 augment 137.01301 139.31934 140.79103 -0.40680 2.29521 0.22818 Kinetic 11610.24955 11711.50162 11662.87927 -19.58586 -80.32034 -75.51154 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6909319 -13.3666014 -16.9005773 1.1685225 -1.2008643 4.0569469 in kB -12.3124413 -8.8050984 -11.1330653 0.7697510 -0.7910559 2.6724681 external PRESSURE = -10.7502017 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 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0.007298 ----------------------------------------------------------------------------------- total drift: -0.013539 -0.049735 0.032854 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4236608936 eV energy without entropy= -1428.4715641275 energy(sigma->0) = -1428.43962864 d Force = 0.2923945E-03[ 0.210E-03, 0.375E-03] d Energy = 0.2905070E-03 0.189E-05 d Force = 0.1574031E-01[ 0.157E-01, 0.158E-01] d Ewald = 0.1574026E-01 0.496E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000291 1 .order -0.000292 -0.000375 -0.000210 (g-gl).g = 0.114E-02 g.g = 0.162E-02 gl.gl = 0.172E-02 g(Force) = 0.162E-02 g(Stress)= 0.000E+00 ortho = 0.199E-03 gamma = 0.66497 trial = 0.21408 opt step = 0.48799 (harmonic = 0.48799) maximal distance =0.00153672 next E = -1428.423797 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1810338E-04 (-0.7083547E-02) number of electron 692.0000012 magnetization augmentation part 29.5171537 magnetization free energy = -0.142842368602E+04 energy without entropy= -0.142847168460E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1118078E-03 (-0.1469258E-03) number of electron 692.0000012 magnetization augmentation part 29.5168689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9815 0.9815 free energy = -0.142842379783E+04 energy without entropy= -0.142847182246E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 3) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.9647076E-05 (-0.4328470E-05) number of electron 692.0000012 magnetization augmentation part 29.5168689 magnetization free energy = -0.142842378818E+04 energy without entropy= -0.142847182876E+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 -55.1917 3 -55.2106 4 -57.1262 5 -55.0493 6 -55.2580 7 -55.2733 8 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----------------------------------------------------------------------------------- total drift: -0.014182 -0.042181 0.029257 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4237881818 eV energy without entropy= -1428.4718287594 energy(sigma->0) = -1428.43980171 d Force = 0.1320312E-03[-0.492E-05, 0.269E-03] d Energy = 0.1272882E-03 0.474E-05 d Force = 0.1990317E-01[ 0.198E-01, 0.200E-01] d Ewald = 0.1990305E-01 0.127E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1645624E-03 (-0.4466232E-02) number of electron 692.0000012 magnetization augmentation part 29.5174551 magnetization free energy = -0.142842396239E+04 energy without entropy= -0.142847197109E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.6764769E-04 (-0.9012683E-04) number of electron 692.0000012 magnetization augmentation part 29.5172246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0237 1.0237 free energy = -0.142842403004E+04 energy without entropy= -0.142847206280E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 3) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.5029106E-05 (-0.2507098E-05) number of electron 692.0000012 magnetization augmentation part 29.5172246 magnetization free energy = -0.142842402501E+04 energy without entropy= -0.142847206886E+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 -55.1913 3 -55.2102 4 -57.1266 5 -55.0489 6 -55.2573 7 -55.2727 8 -55.1583 9 -57.1941 10 -57.2172 11 -55.3114 12 -54.3922 13 -54.2748 14 -55.8280 15 -54.3322 16 -54.4453 17 -55.6409 18 -54.2214 19 -54.3175 20 -55.3586 21 -54.3736 22 -54.2096 23 -57.3763 24 -55.4886 25 -55.4858 26 -57.4226 27 -55.3893 28 -55.4957 29 -55.4604 30 -55.3081 31 -57.3538 32 -57.4043 33 -55.2742 34 -54.0772 35 -54.0315 36 -55.3922 37 -53.8444 38 -54.1059 39 -55.5328 40 -54.1010 41 -54.2683 42 -55.2161 43 -54.2277 44 -54.0846 45 -57.2670 46 -55.2933 47 -55.3733 48 -57.2590 49 -55.2406 50 -55.4474 51 -55.2134 52 -55.1601 53 -56.9031 54 -57.4600 55 -55.3337 56 -54.1629 57 -54.2527 58 -55.6578 59 -54.1373 60 -54.2319 61 -55.9376 62 -54.3396 63 -54.5173 64 -55.3611 65 -54.6276 66 -54.4713 67 -57.1763 68 -55.3487 69 -55.3513 70 -57.2388 71 -55.1932 72 -55.2957 73 -55.3405 74 -55.2727 75 -57.2834 76 -57.1306 77 -55.2661 78 -54.1313 79 -54.1863 80 -55.7118 81 -54.0957 82 -54.1482 83 -56.4162 84 -54.9860 85 -54.9774 86 -55.9997 87 -55.1486 88 -54.5890 89 -57.8280 90 -55.5569 91 -55.5661 92 -57.6793 93 -55.3736 94 -55.4002 95 -55.3799 96 -55.3598 97 -57.3058 98 -57.2509 99 -55.4008 100 -54.4977 101 -54.3846 102 -55.8157 103 -54.2669 104 -54.4771 105 -55.4140 106 -53.7406 107 -53.8051 108 -53.6042 109 -53.9335 110 -54.0012 111 -70.2309 112 -70.5681 113 -70.8607 114 -70.8203 115 -70.6476 116 -70.5301 117 -70.5508 118 -70.6532 119 -71.1461 120 -70.7558 121 -77.2281 122 -75.7991 123 -75.7712 124 -75.8979 125 -75.9554 126 -76.8205 127 -76.0513 128 -76.1440 129 -76.1002 130 -76.1107 131 -77.2649 132 -76.0479 133 -75.8948 134 -75.4871 135 -75.7240 136 -77.1649 137 -75.8093 138 -75.9778 139 -75.9730 140 -75.8402 141 -77.0785 142 -76.6571 143 -76.4042 144 -76.0239 145 -75.9417 146 -37.9121 147 -38.0698 148 -37.5784 149 -37.5927 150 -37.7167 151 -37.7244 152 -37.4475 153 -37.4659 154 -37.7162 155 -37.6132 156 -38.3685 157 -38.1710 158 -37.2367 159 -37.3727 160 -36.9259 161 -37.2456 162 -37.2921 163 -37.3820 164 -37.5350 165 -37.3946 166 -38.2456 167 -38.0796 168 -37.2020 169 -37.6783 170 -37.3716 171 -37.3992 172 -37.5736 173 -37.6836 174 -37.9952 175 -37.8260 176 -38.1400 177 -38.2272 178 -37.2354 179 -37.6420 180 -37.3355 181 -37.1617 182 -37.8366 183 -38.0647 184 -38.1524 185 -37.7124 186 -38.2912 187 -38.3285 188 -37.6609 189 -37.6964 190 -37.5534 191 -37.7732 192 -36.8317 193 -36.9984 194 -37.2901 195 -37.5341 196 -39.8100 197 -36.7722 E-fermi : -0.3415 XC(G=0): -7.3936 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9522 2.00000 2 -22.6574 2.00000 3 -22.6323 2.00000 4 -22.5904 2.00000 5 -22.5822 2.00000 6 -22.5337 2.00000 7 -22.5068 2.00000 8 -22.4925 2.00000 9 -22.4242 2.00000 10 -22.3986 2.00000 11 -22.3569 2.00000 12 -22.3506 2.00000 13 -22.3114 2.00000 14 -22.2418 2.00000 15 -22.1833 2.00000 16 -22.0556 2.00000 17 -22.0430 2.00000 18 -21.9340 2.00000 19 -21.8838 2.00000 20 -21.8465 2.00000 21 -21.8373 2.00000 22 -21.8168 2.00000 23 -21.7557 2.00000 24 -21.6974 2.00000 25 -21.4592 2.00000 26 -20.2441 2.00000 27 -19.9091 2.00000 28 -19.8457 2.00000 29 -19.8351 2.00000 30 -19.7327 2.00000 31 -19.6950 2.00000 32 -19.6852 2.00000 33 -19.6597 2.00000 34 -19.6177 2.00000 35 -19.3395 2.00000 36 -18.1252 2.00000 37 -18.0589 2.00000 38 -17.9316 2.00000 39 -17.8969 2.00000 40 -17.7064 2.00000 41 -17.2441 2.00000 42 -17.0896 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5.23307 10.30551 2.41613 -0.000694 -0.001404 0.001222 5.38376 11.56244 4.55330 0.010755 0.008174 -0.000491 2.19817 9.15635 6.17949 0.000074 0.004603 0.003337 2.05898 7.88985 4.04337 -0.002078 0.002411 0.002948 6.49131 11.49291 6.69847 -0.005326 0.006633 0.000610 7.52181 0.07914 7.70413 -0.002219 -0.004352 0.003873 3.61797 1.72629 8.50522 0.002194 -0.003721 0.007324 2.58077 13.08173 7.51010 0.012392 0.003626 -0.000342 5.38015 6.18468 9.68950 0.001974 0.000042 -0.005543 8.92488 3.27915 11.88047 0.001154 0.003283 0.005450 10.28516 7.67596 0.79241 -0.002718 -0.002015 -0.000310 12.04353 9.39908 0.84811 -0.005558 -0.001710 -0.002729 10.17493 11.43580 11.01913 0.008356 0.000580 -0.002235 8.42414 9.70084 10.92740 0.006570 0.005343 -0.007043 1.27054 11.79379 0.10425 0.000772 0.000431 0.001172 1.82810 12.47465 2.42848 0.004016 -0.001556 -0.001351 11.09234 13.00687 3.24508 0.004503 0.000272 -0.000337 10.53737 12.22673 0.96910 0.008207 0.001699 0.001305 1.49703 1.81856 7.61721 -0.003482 -0.005779 0.000396 10.92017 12.17147 7.69881 -0.004230 -0.003274 -0.002352 9.80705 1.09968 11.94317 0.004627 -0.002488 -0.004430 9.16600 1.87040 0.71850 0.003831 -0.000826 -0.005054 13.29020 2.66305 1.64576 -0.001294 0.000883 -0.002633 0.48745 1.84061 12.88544 0.001730 0.001064 0.001054 8.97402 4.04106 1.17753 -0.003552 -0.000337 0.012928 7.04989 5.21088 2.21728 -0.006361 0.002238 -0.003759 8.49069 4.12337 6.12017 -0.002233 0.003619 -0.002561 10.40170 2.89491 5.07060 -0.006737 0.007815 -0.001405 7.25796 9.05645 7.22204 0.003289 0.000446 -0.005733 3.13486 6.11254 7.14980 -0.001172 0.000243 -0.000701 1.12509 10.07770 9.28665 -0.003444 -0.003458 -0.004984 13.43034 12.07122 9.93687 0.000656 0.000067 -0.000821 3.58826 0.32360 11.55591 0.001953 0.005729 0.004652 4.75719 11.60511 11.04946 -0.000915 0.003608 0.006022 13.24617 3.35748 11.22547 -0.002721 0.002154 0.008246 11.51779 3.41417 9.43684 0.002464 -0.001430 0.001316 1.17532 4.96719 6.90636 0.000966 0.000292 -0.008333 2.91732 4.38051 8.56408 -0.003938 -0.004989 -0.006624 11.81966 7.24279 3.71107 -0.003270 -0.002489 -0.006103 9.73896 8.37881 8.21495 -0.004074 -0.001407 0.003578 7.79499 10.59497 2.45467 -0.004331 -0.003601 -0.002819 6.36454 12.48718 1.73300 0.004776 0.003940 0.009129 7.84748 1.45174 5.00700 -0.004353 -0.000280 -0.005355 9.29069 12.95445 5.73375 -0.007385 0.005407 -0.003251 3.99914 2.72037 3.03134 0.001927 0.002319 0.007026 2.82062 3.44957 0.95161 0.004117 -0.000038 0.003642 5.86724 1.52984 12.04744 -0.003599 -0.001081 0.004934 7.06510 0.87351 0.62180 0.006185 -0.007165 -0.000206 11.26863 6.59116 10.34490 0.008030 0.000381 0.006441 3.74108 2.85686 12.19203 -0.003821 -0.000999 0.001931 ----------------------------------------------------------------------------------- total drift: -0.015575 -0.049590 0.033390 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4240250099 eV energy without entropy= -1428.4720688590 energy(sigma->0) = -1428.44003963 d Force = 0.2369131E-03[ 0.193E-03, 0.281E-03] d Energy = 0.2368281E-03 0.850E-07 d Force =-0.1752747E-02[-0.169E-02,-0.181E-02] d Ewald =-0.1752140E-02-0.607E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000237 1 .order -0.000237 -0.000281 -0.000193 (g-gl).g = 0.190E-02 g.g = 0.164E-02 gl.gl = 0.162E-02 g(Force) = 0.164E-02 g(Stress)= 0.000E+00 ortho =-0.180E-04 gamma = 1.17365 trial = 0.17379 opt step = 0.55392 (harmonic = 0.55392) maximal distance =0.00224367 next E = -1428.424236 (d E = -0.00045) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1396388E-03 (-0.2147021E-01) number of electron 692.0000011 magnetization augmentation part 29.5182739 magnetization free energy = -0.142842389040E+04 energy without entropy= -0.142847186767E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.3392704E-03 (-0.4411513E-03) number of electron 692.0000011 magnetization augmentation part 29.5178357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9787 0.9787 free energy = -0.142842422967E+04 energy without entropy= -0.142847223663E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.2623587E-04 (-0.1207901E-04) number of electron 692.0000011 magnetization augmentation part 29.5180059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4921 0.9737 2.0104 free energy = -0.142842420343E+04 energy without entropy= -0.142847222519E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 4) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.3164751E-06 (-0.6184565E-05) number of electron 692.0000011 magnetization augmentation part 29.5180059 magnetization free energy = -0.142842420375E+04 energy without entropy= -0.142847217643E+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 -57.1036 2 -55.1899 3 -55.2089 4 -57.1268 5 -55.0481 6 -55.2561 7 -55.2711 8 -55.1568 9 -57.1939 10 -57.2178 11 -55.3117 12 -54.3923 13 -54.2764 14 -55.8289 15 -54.3334 16 -54.4453 17 -55.6396 18 -54.2201 19 -54.3170 20 -55.3578 21 -54.3727 22 -54.2081 23 -57.3768 24 -55.4893 25 -55.4862 26 -57.4225 27 -55.3901 28 -55.4970 29 -55.4614 30 -55.3089 31 -57.3535 32 -57.4043 33 -55.2749 34 -54.0775 35 -54.0312 36 -55.3928 37 -53.8442 38 -54.1063 39 -55.5337 40 -54.1009 41 -54.2677 42 -55.2165 43 -54.2285 44 -54.0856 45 -57.2675 46 -55.2937 47 -55.3733 48 -57.2582 49 -55.2403 50 -55.4476 51 -55.2136 52 -55.1605 53 -56.9030 54 -57.4604 55 -55.3334 56 -54.1627 57 -54.2528 58 -55.6580 59 -54.1372 60 -54.2314 61 -55.9375 62 -54.3390 63 -54.5167 64 -55.3604 65 -54.6272 66 -54.4711 67 -57.1773 68 -55.3489 69 -55.3514 70 -57.2367 71 -55.1936 72 -55.2957 73 -55.3398 74 -55.2724 75 -57.2820 76 -57.1307 77 -55.2650 78 -54.1300 79 -54.1846 80 -55.7105 81 -54.0950 82 -54.1474 83 -56.4171 84 -54.9869 85 -54.9782 86 -56.0006 87 -55.1493 88 -54.5891 89 -57.8272 90 -55.5581 91 -55.5676 92 -57.6812 93 -55.3749 94 -55.4015 95 -55.3809 96 -55.3601 97 -57.3045 98 -57.2523 99 -55.3997 100 -54.4977 101 -54.3839 102 -55.8147 103 -54.2654 104 -54.4756 105 -55.4132 106 -53.7394 107 -53.8039 108 -53.6032 109 -53.9328 110 -54.0010 111 -70.2311 112 -70.5674 113 -70.8601 114 -70.8210 115 -70.6475 116 -70.5296 117 -70.5500 118 -70.6517 119 -71.1470 120 -70.7548 121 -77.2284 122 -75.7966 123 -75.7717 124 -75.8992 125 -75.9591 126 -76.8203 127 -76.0528 128 -76.1444 129 -76.0978 130 -76.1087 131 -77.2652 132 -76.0487 133 -75.8927 134 -75.4883 135 -75.7248 136 -77.1633 137 -75.8093 138 -75.9755 139 -75.9714 140 -75.8426 141 -77.0757 142 -76.6538 143 -76.4056 144 -76.0203 145 -75.9456 146 -37.9126 147 -38.0693 148 -37.5826 149 -37.5891 150 -37.7151 151 -37.7273 152 -37.4506 153 -37.4636 154 -37.7132 155 -37.6151 156 -38.3664 157 -38.1695 158 -37.2353 159 -37.3753 160 -36.9289 161 -37.2469 162 -37.2924 163 -37.3837 164 -37.5358 165 -37.3960 166 -38.2441 167 -38.0813 168 -37.2023 169 -37.6767 170 -37.3715 171 -37.4001 172 -37.5723 173 -37.6823 174 -37.9960 175 -37.8266 176 -38.1399 177 -38.2257 178 -37.2347 179 -37.6445 180 -37.3354 181 -37.1620 182 -37.8393 183 -38.0636 184 -38.1519 185 -37.7155 186 -38.2899 187 -38.3287 188 -37.6597 189 -37.6985 190 -37.5557 191 -37.7753 192 -36.8331 193 -37.0009 194 -37.2916 195 -37.5330 196 -39.8140 197 -36.7730 E-fermi : -0.3412 XC(G=0): -7.3936 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9486 2.00000 2 -22.6532 2.00000 3 -22.6310 2.00000 4 -22.5902 2.00000 5 -22.5829 2.00000 6 -22.5307 2.00000 7 -22.5036 2.00000 8 -22.4916 2.00000 9 -22.4218 2.00000 10 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2.00000 110 -10.5235 2.00000 111 -10.5000 2.00000 112 -10.4820 2.00000 113 -10.3732 2.00000 114 -10.3313 2.00000 115 -10.2888 2.00000 116 -10.2282 2.00000 117 -10.2199 2.00000 118 -10.1588 2.00000 119 -10.1345 2.00000 120 -10.0578 2.00000 121 -10.0082 2.00000 122 -9.9611 2.00000 123 -9.8742 2.00000 124 -9.7521 2.00000 125 -9.6663 2.00000 126 -9.5262 2.00000 127 -9.4239 2.00000 128 -9.3701 2.00000 129 -9.2800 2.00000 130 -9.1709 2.00000 131 -9.1316 2.00000 132 -9.0714 2.00000 133 -9.0535 2.00000 134 -8.9976 2.00000 135 -8.9053 2.00000 136 -8.8139 2.00000 137 -8.7714 2.00000 138 -8.7548 2.00000 139 -8.7395 2.00000 140 -8.6605 2.00000 141 -8.6509 2.00000 142 -8.4225 2.00000 143 -8.3569 2.00000 144 -8.3050 2.00000 145 -8.2365 2.00000 146 -8.0982 2.00000 147 -8.0619 2.00000 148 -8.0350 2.00000 149 -7.9732 2.00000 150 -7.8645 2.00000 151 -7.8189 2.00000 152 -7.8027 2.00000 153 -7.7522 2.00000 154 -7.7410 2.00000 155 -7.6714 2.00000 156 -7.6259 2.00000 157 -7.5826 2.00000 158 -7.5268 2.00000 159 -7.4857 2.00000 160 -7.3801 2.00000 161 -7.3453 2.00000 162 -7.3006 2.00000 163 -7.2560 2.00000 164 -7.1700 2.00000 165 -7.1489 2.00000 166 -7.1126 2.00000 167 -7.0950 2.00000 168 -7.0769 2.00000 169 -7.0717 2.00000 170 -7.0590 2.00000 171 -7.0046 2.00000 172 -6.9834 2.00000 173 -6.9698 2.00000 174 -6.9596 2.00000 175 -6.9190 2.00000 176 -6.8878 2.00000 177 -6.8664 2.00000 178 -6.8444 2.00000 179 -6.8085 2.00000 180 -6.7770 2.00000 181 -6.7661 2.00000 182 -6.7485 2.00000 183 -6.6997 2.00000 184 -6.6918 2.00000 185 -6.6424 2.00000 186 -6.6367 2.00000 187 -6.6125 2.00000 188 -6.5910 2.00000 189 -6.5393 2.00000 190 -6.5260 2.00000 191 -6.4729 2.00000 192 -6.4319 2.00000 193 -6.4122 2.00000 194 -6.3914 2.00000 195 -6.3504 2.00000 196 -6.3329 2.00000 197 -6.3287 2.00000 198 -6.3116 2.00000 199 -6.2896 2.00000 200 -6.2447 2.00000 201 -6.2257 2.00000 202 -6.1828 2.00000 203 -6.1471 2.00000 204 -6.1332 2.00000 205 -6.1017 2.00000 206 -6.0740 2.00000 207 -6.0629 2.00000 208 -6.0543 2.00000 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259 -4.7716 2.00000 260 -4.7363 2.00000 261 -4.7228 2.00000 262 -4.6826 2.00000 263 -4.6473 2.00000 264 -4.5983 2.00000 265 -4.5807 2.00000 266 -4.5152 2.00000 267 -4.4408 2.00000 268 -4.3492 2.00000 269 -4.2915 2.00000 270 -4.2706 2.00000 271 -4.2483 2.00000 272 -4.0995 2.00000 273 -4.0979 2.00000 274 -4.0634 2.00000 275 -4.0352 2.00000 276 -3.9481 2.00000 277 -3.9424 2.00000 278 -3.8191 2.00000 279 -3.7642 2.00000 280 -3.6588 2.00000 281 -3.5592 2.00000 282 -3.5180 2.00000 283 -3.4101 2.00000 284 -3.4006 2.00000 285 -3.3715 2.00000 286 -3.3547 2.00000 287 -3.2161 2.00000 288 -3.0924 2.00000 289 -3.0120 2.00000 290 -2.9397 2.00000 291 -2.8889 2.00000 292 -2.8590 2.00000 293 -2.8285 2.00000 294 -2.8214 2.00000 295 -2.8026 2.00000 296 -2.7665 2.00000 297 -2.7358 2.00000 298 -2.7061 2.00000 299 -2.6955 2.00000 300 -2.6343 2.00000 301 -2.5887 2.00000 302 -2.5790 2.00000 303 -2.5506 2.00000 304 -2.5146 2.00000 305 -2.4656 2.00000 306 -2.4450 2.00000 307 -2.4251 2.00000 308 -2.3421 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 -3855.52751 -50.98066 -2954.57818 -191.36916 2253.55088 1113.80361 Hartree 5951.87162 9568.15020 6520.44554 -323.64444 1150.57750 203.47174 E(xc) -2772.90658 -2775.06282 -2772.44551 1.05352 5.77816 4.88104 Local -10734.22663-18252.13017-12260.06563 543.31239 -3332.88717 -1237.51188 n-local -1260.25734 -1259.04801 -1258.57696 -8.14880 -0.11735 -5.09522 augment 137.01670 139.31420 140.79113 -0.40693 2.29490 0.22230 Kinetic 11610.73587 11711.84113 11662.87199 -19.58368 -80.35491 -75.70085 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4763326 -13.0985968 -16.7400624 1.2129199 -1.1580002 4.0707346 in kB -12.1710764 -8.6285534 -11.0273279 0.7989973 -0.7628196 2.6815506 external PRESSURE = -10.6089859 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.473E+02 -.143E+02 -.764E+02 0.508E+02 0.155E+02 0.787E+02 -.356E+01 -.113E+01 -.225E+01 -.166E-02 -.186E-02 0.676E-03 -.542E+02 0.691E+02 -.966E+02 0.547E+02 -.697E+02 0.971E+02 -.524E+00 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2.72133 3.03120 -0.001697 0.004354 0.014489 2.82088 3.44980 0.95169 -0.006561 0.006461 0.004868 5.86655 1.52965 12.04769 -0.002316 -0.002291 -0.001236 7.06486 0.87347 0.62166 0.001311 -0.004044 -0.000252 11.26872 6.59086 10.34552 -0.007412 -0.004019 -0.006099 3.74050 2.85646 12.19224 -0.007007 0.000793 -0.001601 ----------------------------------------------------------------------------------- total drift: -0.006608 -0.027679 0.024547 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4242037512 eV energy without entropy= -1428.4721764303 energy(sigma->0) = -1428.44019464 d Force = 0.1384723E-03[-0.145E-03, 0.422E-03] d Energy = 0.1787413E-03-0.403E-04 d Force =-0.3426563E-02[-0.315E-02,-0.371E-02] d Ewald =-0.3426240E-02-0.323E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1841168E-04 (-0.1393210E-02) number of electron 692.0000011 magnetization augmentation part 29.5177715 magnetization free energy = -0.142842418502E+04 energy without entropy= -0.142847221047E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2043444E-04 (-0.2867674E-04) number of electron 692.0000011 magnetization augmentation part 29.5178428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9560 0.9560 free energy = -0.142842420546E+04 energy without entropy= -0.142847221041E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 3) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) : 0.2472094E-05 (-0.7572689E-06) number of electron 692.0000011 magnetization augmentation part 29.5178428 magnetization free energy = -0.142842420299E+04 energy without entropy= -0.142847221101E+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 -57.1036 2 -55.1901 3 -55.2090 4 -57.1263 5 -55.0482 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0.000299 -0.000667 ----------------------------------------------------------------------------------- total drift: -0.012011 -0.032590 0.026307 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4242029854 eV energy without entropy= -1428.4722110120 energy(sigma->0) = -1428.44020566 d Force = 0.1089340E-04[-0.152E-04, 0.370E-04] d Energy =-0.7658091E-06 0.117E-04 d Force = 0.8227130E-03[ 0.841E-03, 0.804E-03] d Ewald = 0.8228286E-03-0.116E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2029173E-03 (-0.4488429E-02) number of electron 692.0000011 magnetization augmentation part 29.5178155 magnetization free energy = -0.142842440837E+04 energy without entropy= -0.142847229146E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.7528537E-04 (-0.9822857E-04) number of electron 692.0000011 magnetization augmentation part 29.5179064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9341 0.9341 free energy = -0.142842448366E+04 energy without entropy= -0.142847236326E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 3) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.7365154E-05 (-0.2446449E-05) number of electron 692.0000011 magnetization augmentation part 29.5179064 magnetization free energy = -0.142842447630E+04 energy without entropy= -0.142847232975E+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 -55.1902 3 -55.2087 4 -57.1264 5 -55.0478 6 -55.2558 7 -55.2712 8 -55.1575 9 -57.1946 10 -57.2182 11 -55.3137 12 -54.3935 13 -54.2772 14 -55.8288 15 -54.3346 16 -54.4467 17 -55.6401 18 -54.2206 19 -54.3171 20 -55.3581 21 -54.3732 22 -54.2085 23 -57.3762 24 -55.4892 25 -55.4858 26 -57.4226 27 -55.3898 28 -55.4966 29 -55.4607 30 -55.3085 31 -57.3533 32 -57.4040 33 -55.2738 34 -54.0767 35 -54.0305 36 -55.3924 37 -53.8437 38 -54.1056 39 -55.5337 40 -54.1017 41 -54.2686 42 -55.2162 43 -54.2276 44 -54.0846 45 -57.2673 46 -55.2932 47 -55.3733 48 -57.2587 49 -55.2401 50 -55.4475 51 -55.2132 52 -55.1602 53 -56.9032 54 -57.4604 55 -55.3333 56 -54.1622 57 -54.2521 58 -55.6573 59 -54.1370 60 -54.2314 61 -55.9372 62 -54.3394 63 -54.5172 64 -55.3609 65 -54.6274 66 -54.4711 67 -57.1767 68 -55.3490 69 -55.3508 70 -57.2382 71 -55.1932 72 -55.2956 73 -55.3400 74 -55.2726 75 -57.2824 76 -57.1306 77 -55.2653 78 -54.1306 79 -54.1850 80 -55.7112 81 -54.0951 82 -54.1475 83 -56.4171 84 -54.9871 85 -54.9777 86 -56.0002 87 -55.1490 88 -54.5891 89 -57.8276 90 -55.5577 91 -55.5672 92 -57.6804 93 -55.3745 94 -55.4010 95 -55.3808 96 -55.3601 97 -57.3049 98 -57.2517 99 -55.3997 100 -54.4971 101 -54.3834 102 -55.8153 103 -54.2658 104 -54.4759 105 -55.4135 106 -53.7400 107 -53.8042 108 -53.6035 109 -53.9327 110 -54.0011 111 -70.2316 112 -70.5705 113 -70.8599 114 -70.8195 115 -70.6479 116 -70.5303 117 -70.5516 118 -70.6525 119 -71.1462 120 -70.7548 121 -77.2264 122 -75.7982 123 -75.7713 124 -75.8986 125 -75.9575 126 -76.8223 127 -76.0515 128 -76.1442 129 -76.0989 130 -76.1097 131 -77.2628 132 -76.0480 133 -75.8943 134 -75.4875 135 -75.7249 136 -77.1636 137 -75.8090 138 -75.9767 139 -75.9718 140 -75.8412 141 -77.0781 142 -76.6547 143 -76.4057 144 -76.0211 145 -75.9443 146 -37.9106 147 -38.0684 148 -37.5817 149 -37.5879 150 -37.7131 151 -37.7274 152 -37.4506 153 -37.4642 154 -37.7158 155 -37.6153 156 -38.3679 157 -38.1709 158 -37.2357 159 -37.3736 160 -36.9270 161 -37.2452 162 -37.2936 163 -37.3834 164 -37.5355 165 -37.3961 166 -38.2471 167 -38.0788 168 -37.2019 169 -37.6775 170 -37.3718 171 -37.3998 172 -37.5749 173 -37.6816 174 -37.9955 175 -37.8279 176 -38.1387 177 -38.2276 178 -37.2343 179 -37.6420 180 -37.3327 181 -37.1611 182 -37.8351 183 -38.0648 184 -38.1508 185 -37.7156 186 -38.2903 187 -38.3283 188 -37.6589 189 -37.6998 190 -37.5572 191 -37.7743 192 -36.8310 193 -37.0018 194 -37.2925 195 -37.5314 196 -39.8135 197 -36.7715 E-fermi : -0.3408 XC(G=0): -7.3936 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9496 2.00000 2 -22.6547 2.00000 3 -22.6277 2.00000 4 -22.5872 2.00000 5 -22.5823 2.00000 6 -22.5318 2.00000 7 -22.5065 2.00000 8 -22.4916 2.00000 9 -22.4231 2.00000 10 -22.3982 2.00000 11 -22.3569 2.00000 12 -22.3534 2.00000 13 -22.3115 2.00000 14 -22.2454 2.00000 15 -22.1829 2.00000 16 -22.0560 2.00000 17 -22.0404 2.00000 18 -21.9332 2.00000 19 -21.8834 2.00000 20 -21.8497 2.00000 21 -21.8385 2.00000 22 -21.8149 2.00000 23 -21.7572 2.00000 24 -21.6965 2.00000 25 -21.4622 2.00000 26 -20.2424 2.00000 27 -19.9080 2.00000 28 -19.8443 2.00000 29 -19.8337 2.00000 30 -19.7326 2.00000 31 -19.6949 2.00000 32 -19.6878 2.00000 33 -19.6598 2.00000 34 -19.6177 2.00000 35 -19.3418 2.00000 36 -18.1264 2.00000 37 -18.0593 2.00000 38 -17.9320 2.00000 39 -17.8965 2.00000 40 -17.7055 2.00000 41 -17.2444 2.00000 42 -17.0902 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.58454 5.95105 11.87798 0.002240 -0.009348 0.011043 0.28541 6.64324 12.47262 -0.003227 -0.004479 0.003287 0.37983 7.91511 11.88989 -0.000315 -0.002770 0.002723 12.77186 8.03259 10.85783 0.003856 0.003353 -0.000261 1.30884 8.85443 12.32212 0.004308 -0.003880 0.006869 2.12257 8.43622 13.36835 0.004837 0.004638 0.004237 2.04254 7.15443 0.46055 0.002129 -0.004207 0.005416 1.12648 6.20696 0.02020 -0.001193 0.000513 0.000181 2.89553 7.12113 1.67565 -0.007629 -0.005514 0.002786 3.02318 9.26298 0.73665 -0.009261 -0.007395 -0.009426 3.65651 9.01359 3.10619 0.000651 -0.002385 -0.006509 4.59224 10.03491 3.25294 0.001674 0.006384 0.009528 4.67339 10.74402 4.45224 0.001138 0.009171 0.013641 3.81392 10.40952 5.49712 0.000371 -0.001150 -0.000642 2.88051 9.37425 5.35731 0.004077 0.012658 0.003923 2.80218 8.67744 4.16547 -0.005829 0.004815 0.013502 4.46261 12.20220 7.02162 -0.002323 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-0.002704 -0.006973 11.81861 7.24285 3.71042 -0.006234 -0.000722 0.002812 9.73849 8.37862 8.21469 -0.003899 -0.000721 0.004321 7.79479 10.59526 2.45504 -0.003901 0.001434 0.001105 6.36447 12.48768 1.73351 -0.002213 0.001356 -0.000142 7.84737 1.45192 5.00704 -0.004330 0.011867 0.002359 9.29021 12.95458 5.73369 -0.001322 0.007872 0.005554 3.99964 2.72151 3.03132 0.001486 0.002685 0.008153 2.82087 3.44989 0.95175 -0.007004 0.006922 0.004860 5.86641 1.52960 12.04773 -0.001002 -0.003373 -0.004005 7.06485 0.87341 0.62164 -0.001428 -0.002422 -0.000033 11.26869 6.59078 10.34557 -0.006169 -0.003511 -0.004856 3.74034 2.85640 12.19226 -0.004606 -0.000597 0.002182 ----------------------------------------------------------------------------------- total drift: -0.015666 -0.039657 0.029605 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4244762951 eV energy without entropy= -1428.4723297467 energy(sigma->0) = -1428.44042745 d Force = 0.2763569E-03[ 0.195E-03, 0.357E-03] d Energy = 0.2733096E-03 0.305E-05 d Force = 0.1867051E+00[ 0.187E+00, 0.187E+00] d Ewald = 0.1867054E+00-0.272E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000273 1 .order -0.000276 -0.000357 -0.000195 (g-gl).g = 0.109E-02 g.g = 0.145E-02 gl.gl = 0.164E-02 g(Force) = 0.145E-02 g(Stress)= 0.000E+00 ortho = 0.157E-03 gamma = 0.66335 trial = 0.23038 opt step = 0.50774 (harmonic = 0.50774) maximal distance =0.00141648 next E = -1428.424597 (d E = -0.00039) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.8716044E-05 (-0.6388359E-02) number of electron 692.0000010 magnetization augmentation part 29.5178608 magnetization free energy = -0.142842449238E+04 energy without entropy= -0.142847215201E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.9698391E-04 (-0.1317435E-03) number of electron 692.0000010 magnetization augmentation part 29.5179781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0101 1.0101 free energy = -0.142842458936E+04 energy without entropy= -0.142847223959E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 3) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.9181254E-05 (-0.3766357E-05) number of electron 692.0000010 magnetization augmentation part 29.5179781 magnetization free energy = -0.142842458018E+04 energy without entropy= -0.142847218848E+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 -55.1903 3 -55.2084 4 -57.1265 5 -55.0479 6 -55.2557 7 -55.2710 8 -55.1576 9 -57.1953 10 -57.2193 11 -55.3164 12 -54.3956 13 -54.2794 14 -55.8296 15 -54.3368 16 -54.4487 17 -55.6400 18 -54.2206 19 -54.3170 20 -55.3581 21 -54.3732 22 -54.2083 23 -57.3759 24 -55.4891 25 -55.4853 26 -57.4228 27 -55.3896 28 -55.4968 29 -55.4603 30 -55.3082 31 -57.3531 32 -57.4039 33 -55.2726 34 -54.0755 35 -54.0292 36 -55.3916 37 -53.8425 38 -54.1047 39 -55.5340 40 -54.1020 41 -54.2688 42 -55.2160 43 -54.2274 44 -54.0844 45 -57.2675 46 -55.2929 47 -55.3730 48 -57.2588 49 -55.2395 50 -55.4475 51 -55.2128 52 -55.1602 53 -56.9032 54 -57.4610 55 -55.3327 56 -54.1614 57 -54.2510 58 -55.6562 59 -54.1362 60 -54.2309 61 -55.9369 62 -54.3394 63 -54.5176 64 -55.3613 65 -54.6276 66 -54.4711 67 -57.1765 68 -55.3493 69 -55.3506 70 -57.2391 71 -55.1936 72 -55.2959 73 -55.3401 74 -55.2726 75 -57.2824 76 -57.1309 77 -55.2655 78 -54.1307 79 -54.1849 80 -55.7117 81 -54.0953 82 -54.1475 83 -56.4174 84 -54.9878 85 -54.9777 86 -56.0002 87 -55.1489 88 -54.5889 89 -57.8279 90 -55.5576 91 -55.5673 92 -57.6805 93 -55.3747 94 -55.4010 95 -55.3810 96 -55.3601 97 -57.3048 98 -57.2514 99 -55.3986 100 -54.4963 101 -54.3822 102 -55.8150 103 -54.2648 104 -54.4750 105 -55.4128 106 -53.7394 107 -53.8034 108 -53.6029 109 -53.9318 110 -54.0006 111 -70.2318 112 -70.5737 113 -70.8600 114 -70.8183 115 -70.6483 116 -70.5310 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0.00000 444 7.2041 0.00000 445 7.2074 0.00000 446 7.2461 0.00000 447 7.2620 0.00000 448 7.2950 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 17.930 -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 8.396 -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 9.124 -4.356 -0.448 -0.029 -0.317 -0.105 -0.003 -0.071 -4.356 2.232 0.283 0.050 0.243 0.067 0.003 0.046 -0.448 0.283 1.881 -0.203 0.250 0.203 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Kinetic 11610.80191 11711.71558 11662.95212 -19.60532 -80.32751 -75.66917 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4167980 -13.1099325 -16.8073051 1.2517142 -1.1254511 4.0951732 in kB -12.1318587 -8.6360206 -11.0716233 0.8245527 -0.7413782 2.6976493 external PRESSURE = -10.6131675 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.58433 5.95079 11.87818 -0.001033 -0.012076 0.011087 0.28508 6.64312 12.47269 0.001798 -0.015094 0.012360 0.37964 7.91474 11.88996 -0.001771 0.002840 -0.001216 12.77172 8.03236 10.85782 0.005414 0.003257 0.002074 1.30871 8.85397 12.32207 0.011868 0.001908 0.011730 2.12258 8.43592 13.36846 -0.003976 0.002134 -0.004170 2.04226 7.15405 0.46068 0.009281 0.004565 0.009322 1.12624 6.20677 0.02038 -0.007272 -0.005727 -0.000991 2.89541 7.12104 1.67587 -0.012246 -0.027804 0.004947 3.02321 9.26262 0.73666 -0.011910 -0.003183 -0.017391 3.65643 9.01356 3.10632 -0.007410 -0.013278 -0.015531 4.59209 10.03465 3.25302 0.007222 0.012793 0.009189 4.67312 10.74388 4.45240 0.022506 0.022119 -0.002710 3.81386 10.40962 5.49683 -0.001043 0.012626 0.027825 2.88059 9.37470 5.35715 -0.017006 -0.000405 0.020675 2.80201 8.67762 4.16573 -0.003415 0.001048 0.001369 4.46271 12.20245 7.02170 -0.001223 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0.009052 -0.001813 -0.007281 11.81812 7.24287 3.71016 -0.006528 -0.000311 0.004794 9.73825 8.37853 8.21462 -0.002902 -0.001011 0.003053 7.79467 10.59539 2.45520 -0.003355 0.002580 0.002342 6.36446 12.48792 1.73378 -0.007048 -0.001117 -0.007588 7.84729 1.45206 5.00704 -0.003816 0.018129 0.006955 9.28999 12.95470 5.73371 0.000034 0.008084 0.006958 3.99984 2.72203 3.03143 0.004025 0.001099 0.002813 2.82094 3.45007 0.95185 -0.011137 0.009486 0.005352 5.86604 1.52949 12.04786 0.001120 -0.005004 -0.009300 7.06476 0.87332 0.62158 -0.006250 0.000531 0.000211 11.26868 6.59059 10.34583 -0.009544 -0.004244 -0.007405 3.73998 2.85621 12.19235 -0.002692 -0.001640 0.005416 ----------------------------------------------------------------------------------- total drift: -0.019348 -0.038687 0.029185 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4245801789 eV energy without entropy= -1428.4721884762 energy(sigma->0) = -1428.44044961 d Force = 0.1115155E-03[-0.120E-04, 0.235E-03] d Energy = 0.1038839E-03 0.763E-05 d Force = 0.2243924E+00[ 0.224E+00, 0.225E+00] d Ewald = 0.2243924E+00 0.494E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1580618E-03 (-0.4451682E-02) number of electron 692.0000010 magnetization augmentation part 29.5176811 magnetization free energy = -0.142842474742E+04 energy without entropy= -0.142847230124E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.6559873E-04 (-0.8853734E-04) number of electron 692.0000010 magnetization augmentation part 29.5179583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9899 0.9899 free energy = -0.142842481302E+04 energy without entropy= -0.142847238429E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 3) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.5291637E-05 (-0.2322629E-05) number of electron 692.0000010 magnetization augmentation part 29.5179583 magnetization free energy = -0.142842480773E+04 energy without entropy= -0.142847235611E+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 -55.1907 3 -55.2088 4 -57.1265 5 -55.0483 6 -55.2564 7 -55.2716 8 -55.1579 9 -57.1960 10 -57.2197 11 -55.3170 12 -54.3964 13 -54.2800 14 -55.8307 15 -54.3371 16 -54.4494 17 -55.6404 18 -54.2213 19 -54.3172 20 -55.3586 21 -54.3734 22 -54.2088 23 -57.3761 24 -55.4888 25 -55.4850 26 -57.4226 27 -55.3893 28 -55.4965 29 -55.4600 30 -55.3078 31 -57.3529 32 -57.4039 33 -55.2721 34 -54.0749 35 -54.0284 36 -55.3910 37 -53.8419 38 -54.1041 39 -55.5337 40 -54.1019 41 -54.2688 42 -55.2160 43 -54.2273 44 -54.0842 45 -57.2675 46 -55.2926 47 -55.3727 48 -57.2586 49 -55.2392 50 -55.4472 51 -55.2126 52 -55.1601 53 -56.9031 54 -57.4615 55 -55.3323 56 -54.1610 57 -54.2504 58 -55.6557 59 -54.1357 60 -54.2306 61 -55.9366 62 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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 -3856.29334 -52.45193 -2953.24675 -190.17295 2253.44968 1113.73619 Hartree 5951.07114 9566.76228 6521.60629 -323.24697 1150.64341 203.50027 E(xc) -2772.90389 -2775.06039 -2772.43835 1.05733 5.77720 4.88082 Local -10732.63142-18249.21954-12262.66014 541.82648 -3332.85978 -1237.48262 n-local -1260.26706 -1259.04244 -1258.58910 -8.15971 -0.11809 -5.09147 augment 137.01408 139.30923 140.79386 -0.40922 2.29648 0.21980 Kinetic 11610.78349 11711.72626 11662.88641 -19.63410 -80.31009 -75.65799 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4094637 -13.1589826 -16.8302341 1.2608592 -1.1211940 4.1050082 in kB -12.1270272 -8.6683318 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-0.009148 9.79001 3.36875 3.06146 0.016498 -0.008681 -0.010450 8.84027 4.00465 2.25513 -0.005325 -0.000530 0.008179 7.76848 4.68072 2.84274 -0.011921 0.006286 0.002602 7.63622 4.72464 4.22857 0.004478 -0.007182 -0.008856 8.58348 4.07413 5.03225 -0.007390 0.005887 -0.002748 9.64994 3.39508 4.45685 -0.010067 0.004652 -0.002525 5.39684 5.34273 5.38762 -0.004482 -0.001351 -0.002095 5.12149 6.48020 6.33823 -0.003594 0.002047 -0.001264 6.23157 7.33349 6.33362 -0.009842 -0.001858 -0.002643 7.17351 6.85075 5.30316 -0.003435 0.000843 0.000354 6.38253 8.40602 7.20847 -0.005562 0.005247 0.002661 5.31518 8.60640 8.07122 0.007052 -0.006025 -0.008418 4.16024 7.82265 8.02713 -0.002422 0.009718 0.010555 4.03002 6.72777 7.17093 0.008905 -0.006649 -0.013130 3.16288 8.43749 8.94734 -0.008416 -0.008370 -0.003809 5.12011 9.69911 9.05206 -0.004098 0.004118 0.004705 3.05947 10.72165 10.02632 0.006341 -0.009036 -0.000174 1.69771 10.87708 9.74765 -0.009736 -0.001756 -0.004753 1.02878 12.04510 10.10019 -0.008942 0.002951 -0.001889 1.73346 13.12074 10.64677 0.000952 -0.000332 0.001908 3.06133 12.92341 11.03890 0.002026 0.009312 0.008523 3.71783 11.72637 10.75552 0.002873 -0.000503 0.003762 1.50176 3.63549 10.05051 0.004818 0.001317 -0.009414 0.10244 3.05957 10.21335 -0.011690 -0.001437 0.017155 12.57376 3.57894 9.22771 0.004020 0.002944 -0.003045 12.96903 4.27605 8.13781 -0.001560 0.004743 -0.008737 0.90615 4.49828 7.85205 -0.004952 -0.000212 -0.010708 1.86534 4.16422 8.74515 -0.005369 -0.007038 -0.008383 11.07567 5.82779 7.92341 0.002561 0.001979 -0.000747 10.86705 6.95108 7.00706 0.003499 -0.011528 0.001556 11.50983 6.66481 5.79378 0.007487 -0.006884 -0.005410 12.29744 5.42037 5.98145 -0.003613 -0.000191 0.005286 11.38508 7.49133 4.67985 -0.003030 -0.001522 -0.000833 10.62870 8.63823 4.89822 0.000856 0.002763 -0.013441 10.10859 8.97012 6.15102 -0.001934 -0.002484 0.010297 10.18624 8.13353 7.25147 -0.008582 0.010542 -0.001797 9.33344 10.21845 6.03033 -0.003363 0.008654 -0.004583 10.09737 9.62512 3.92234 -0.005369 0.004144 -0.000889 8.61171 11.65063 4.14994 -0.002066 0.002776 0.000562 7.81534 11.53503 3.00701 -0.006535 -0.002792 -0.009631 7.01951 12.60415 2.59559 0.010446 0.009393 0.011628 7.02351 0.38889 3.34093 0.003347 -0.004161 -0.000720 7.86211 0.51629 4.45395 -0.006939 -0.005850 -0.014957 8.65786 12.86106 4.85308 -0.000231 -0.006260 -0.000156 5.57546 1.74115 1.94053 0.003196 0.001414 -0.002460 4.38615 2.46776 2.04345 -0.001748 -0.001085 0.010882 3.74052 2.86867 0.87675 0.006577 -0.004284 0.007944 4.26214 2.53980 13.09313 0.001241 -0.000763 -0.008729 5.44912 1.81225 13.01432 -0.002902 -0.002464 0.007561 6.12580 1.42036 0.69763 0.011099 -0.010442 0.003395 12.04937 6.84316 10.95972 -0.002636 -0.004705 0.001302 3.40118 8.43656 1.83109 0.007692 0.010316 0.022892 6.19621 2.14166 8.83415 -0.002291 -0.003062 0.001309 8.39954 7.42412 12.37889 0.002532 0.002464 -0.003509 13.40347 12.94997 4.39545 0.004243 0.002476 -0.003678 12.28325 1.04914 10.90209 0.002750 0.002438 -0.013864 6.70667 5.60004 4.87968 0.004465 -0.006660 -0.007186 3.76490 9.60080 9.49083 -0.007397 0.000551 0.003174 12.04402 4.99266 7.32935 0.003537 0.001452 -0.002868 9.30800 10.53411 4.66866 0.004556 -0.002595 0.003249 3.77580 11.03269 6.71996 0.000066 -0.010327 -0.017144 12.15238 4.83193 12.12703 -0.001784 0.000093 0.001770 12.53691 8.93397 10.06565 -0.002567 -0.001172 -0.001889 3.09161 6.19104 2.44379 -0.003687 0.003887 0.002359 3.33652 10.43365 0.59430 0.001653 -0.006161 0.003499 12.28067 11.43047 12.63250 0.019813 0.013050 -0.003950 7.74356 1.02853 10.20818 -0.004775 0.007089 0.006875 4.81643 3.82014 7.96855 0.000451 0.003573 -0.000611 9.75050 5.72409 13.30198 0.006515 -0.000563 0.005231 6.48821 8.40707 11.41476 -0.001357 0.002351 -0.008431 10.94017 2.75675 2.61627 -0.004380 0.001465 0.004150 11.95119 11.22661 5.04371 -0.001703 -0.000492 -0.001832 1.52846 1.26404 4.58584 0.006231 -0.000872 0.000976 10.33842 13.27031 10.29126 -0.003728 -0.000199 0.003837 2.26790 3.71908 11.01685 0.005362 -0.000933 0.002949 1.23405 1.00514 10.85130 -0.000326 0.016451 0.005174 4.69900 4.39324 5.09811 -0.001044 0.001834 -0.000801 8.16897 7.41173 4.86627 0.006949 0.003688 -0.006966 2.02634 8.03274 9.16383 0.000394 -0.000842 -0.002024 5.93131 10.54072 9.39107 -0.002582 0.001371 -0.003206 6.19722 1.46057 3.14434 -0.003737 0.011438 0.002879 10.52545 5.62458 9.00434 -0.005521 -0.003407 0.002796 13.04698 4.85538 5.20452 -0.004424 0.003801 -0.005265 8.77967 10.83519 6.93746 -0.001819 -0.001176 0.000501 10.24003 9.64892 2.71472 0.001668 -0.003096 0.008068 1.35395 9.86064 11.91355 -0.000622 -0.006971 -0.000120 1.02580 5.22264 0.47958 -0.003395 0.003572 -0.001116 5.23317 10.30402 2.41684 0.002189 0.000209 -0.003664 5.38429 11.56224 4.55316 -0.006884 -0.012099 -0.003892 2.19746 9.15783 6.17966 0.013454 0.009895 -0.011355 2.05854 7.89046 4.04417 -0.007110 -0.000754 0.004958 6.49092 11.49375 6.69872 0.006598 -0.002973 -0.002741 7.52173 0.07945 7.70526 0.001379 -0.003738 0.005943 3.61903 1.72656 8.50688 -0.007302 0.000153 0.011073 2.58173 13.08234 7.51128 -0.004076 -0.000501 -0.000852 5.38113 6.18477 9.68789 0.003054 0.004565 -0.003850 8.92345 3.27997 11.88370 0.002982 -0.000499 0.004732 10.28494 7.67711 0.79216 -0.000708 -0.000663 0.003959 12.04312 9.40046 0.84889 -0.001856 -0.002744 -0.001178 10.17761 11.43575 11.01819 0.007150 -0.001816 -0.003531 8.42706 9.70141 10.92544 0.007746 0.003554 -0.002230 1.27305 11.79376 0.10412 0.003542 -0.000483 -0.002230 1.83014 12.47509 2.42834 0.004685 -0.003158 -0.001638 11.09463 13.00747 3.24438 -0.001241 0.000752 0.003192 10.53979 12.22745 0.96842 0.001063 0.000617 -0.001138 1.49831 1.81731 7.61756 0.010029 0.003926 0.000115 10.91978 12.17268 7.69754 0.004518 0.002473 -0.001576 9.80786 1.09950 11.94304 0.000591 -0.002666 -0.002887 9.16676 1.86935 0.71868 -0.001199 0.000075 -0.002345 13.29041 2.66291 1.64576 0.001524 0.002599 0.000924 0.48773 1.84088 12.88572 0.004562 0.001384 0.001496 8.97342 4.04026 1.17769 0.000363 -0.000833 -0.005602 7.04902 5.21048 2.21639 0.001176 -0.004066 0.000028 8.49006 4.12487 6.11948 -0.000244 0.000756 0.001179 10.40104 2.89612 5.07078 0.004806 0.000435 0.003657 7.25753 9.05580 7.22081 -0.005554 -0.002326 -0.002551 3.13365 6.11254 7.14947 -0.005463 -0.005090 -0.001179 1.12431 10.07721 9.28672 -0.002358 -0.000934 -0.004601 13.43067 12.07169 9.93632 0.004195 -0.002032 -0.000581 3.58825 0.32173 11.55745 -0.003490 -0.007152 -0.002889 4.75623 11.60268 11.05059 -0.003432 0.003510 0.004222 13.24642 3.35801 11.22518 0.006327 -0.002481 -0.012703 11.51784 3.41527 9.43715 -0.000774 -0.004138 0.003752 1.17506 4.96563 6.90416 -0.002257 -0.005572 0.003291 2.91725 4.37837 8.56162 0.006828 -0.002196 -0.006923 11.81767 7.24288 3.70999 -0.005495 -0.000959 0.004062 9.73803 8.37845 8.21460 -0.002733 -0.000442 0.002766 7.79454 10.59552 2.45535 -0.003408 0.000136 0.000618 6.36438 12.48810 1.73392 -0.005173 -0.001509 -0.005610 7.84718 1.45234 5.00711 -0.003500 0.014841 0.005464 9.28981 12.95487 5.73378 -0.000584 0.007622 0.005441 4.00004 2.72246 3.03153 0.005688 -0.000037 0.000377 2.82090 3.45030 0.95198 -0.008825 0.007948 0.005445 5.86575 1.52935 12.04787 0.000869 -0.005078 -0.008405 7.06463 0.87326 0.62152 -0.004733 -0.000280 0.000017 11.26859 6.59040 10.34597 -0.008498 -0.003690 -0.006342 3.73966 2.85604 12.19248 -0.002072 -0.001720 0.005140 ----------------------------------------------------------------------------------- total drift: -0.023160 -0.039191 0.023048 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4248077291 eV energy without entropy= -1428.4723561122 energy(sigma->0) = -1428.44065719 d Force = 0.2311704E-03[ 0.191E-03, 0.271E-03] d Energy = 0.2275502E-03 0.362E-05 d Force = 0.4937327E+00[ 0.494E+00, 0.494E+00] d Ewald = 0.4937321E+00 0.590E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000228 1 .order -0.000231 -0.000271 -0.000191 (g-gl).g = 0.165E-02 g.g = 0.144E-02 gl.gl = 0.145E-02 g(Force) = 0.144E-02 g(Stress)= 0.000E+00 ortho =-0.434E-04 gamma = 1.13862 trial = 0.19547 opt step = 0.66357 (harmonic = 0.66357) maximal distance =0.00224683 next E = -1428.425040 (d E = -0.00046) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1600848E-03 (-0.2570136E-01) number of electron 692.0000011 magnetization augmentation part 29.5172355 magnetization free energy = -0.142842465294E+04 energy without entropy= -0.142847221251E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3987805E-03 (-0.5221394E-03) number of electron 692.0000011 magnetization augmentation part 29.5179177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9508 0.9508 free energy = -0.142842505172E+04 energy without entropy= -0.142847268289E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.3205359E-04 (-0.1410594E-04) number of electron 692.0000011 magnetization augmentation part 29.5176781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4803 0.9521 2.0085 free energy = -0.142842501966E+04 energy without entropy= -0.142847263238E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 4) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1082924E-05 (-0.8450681E-05) number of electron 692.0000011 magnetization augmentation part 29.5176781 magnetization free energy = -0.142842502075E+04 energy without entropy= -0.142847263158E+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 -55.1912 3 -55.2100 4 -57.1273 5 -55.0497 6 -55.2575 7 -55.2725 8 -55.1582 9 -57.1959 10 -57.2204 11 -55.3163 12 -54.3962 13 -54.2787 14 -55.8292 15 -54.3350 16 -54.4485 17 -55.6408 18 -54.2224 19 -54.3172 20 -55.3589 21 -54.3732 22 -54.2092 23 -57.3763 24 -55.4884 25 -55.4850 26 -57.4231 27 -55.3889 28 -55.4966 29 -55.4605 30 -55.3074 31 -57.3535 32 -57.4045 33 -55.2711 34 -54.0740 35 -54.0275 36 -55.3902 37 -53.8414 38 -54.1038 39 -55.5340 40 -54.1017 41 -54.2688 42 -55.2163 43 -54.2283 44 -54.0853 45 -57.2685 46 -55.2926 47 -55.3723 48 -57.2584 49 -55.2383 50 -55.4470 51 -55.2126 52 -55.1608 53 -56.9042 54 -57.4625 55 -55.3326 56 -54.1614 57 -54.2502 58 -55.6553 59 -54.1356 60 -54.2310 61 -55.9364 62 -54.3386 63 -54.5171 64 -55.3614 65 -54.6280 66 -54.4711 67 -57.1746 68 -55.3482 69 -55.3506 70 -57.2418 71 -55.1947 72 -55.2959 73 -55.3397 74 -55.2714 75 -57.2828 76 -57.1316 77 -55.2651 78 -54.1308 79 -54.1849 80 -55.7122 81 -54.0955 82 -54.1472 83 -56.4175 84 -54.9898 85 -54.9784 86 -56.0007 87 -55.1492 88 -54.5890 89 -57.8300 90 -55.5570 91 -55.5669 92 -57.6795 93 -55.3742 94 -55.4002 95 -55.3796 96 -55.3596 97 -57.3064 98 -57.2502 99 -55.3980 100 -54.4957 101 -54.3821 102 -55.8142 103 -54.2645 104 -54.4746 105 -55.4125 106 -53.7391 107 -53.8034 108 -53.6027 109 -53.9317 110 -54.0006 111 -70.2299 112 -70.5731 113 -70.8604 114 -70.8192 115 -70.6498 116 -70.5331 117 -70.5538 118 -70.6542 119 -71.1462 120 -70.7556 121 -77.2260 122 -75.8000 123 -75.7725 124 -75.8991 125 -75.9583 126 -76.8222 127 -76.0519 128 -76.1437 129 -76.0988 130 -76.1106 131 -77.2589 132 -76.0491 133 -75.8928 134 -75.4883 135 -75.7240 136 -77.1678 137 -75.8073 138 -75.9806 139 -75.9721 140 -75.8410 141 -77.0796 142 -76.6588 143 -76.4033 144 -76.0257 145 -75.9414 146 -37.9079 147 -38.0650 148 -37.5794 149 -37.5930 150 -37.7164 151 -37.7276 152 -37.4507 153 -37.4709 154 -37.7239 155 -37.6181 156 -38.3705 157 -38.1738 158 -37.2377 159 -37.3676 160 -36.9216 161 -37.2426 162 -37.2934 163 -37.3790 164 -37.5374 165 -37.3982 166 -38.2520 167 -38.0738 168 -37.1996 169 -37.6809 170 -37.3727 171 -37.3975 172 -37.5814 173 -37.6810 174 -37.9947 175 -37.8316 176 -38.1375 177 -38.2302 178 -37.2358 179 -37.6366 180 -37.3296 181 -37.1596 182 -37.8286 183 -38.0683 184 -38.1475 185 -37.7141 186 -38.2907 187 -38.3277 188 -37.6605 189 -37.6963 190 -37.5545 191 -37.7706 192 -36.8247 193 -37.0002 194 -37.2920 195 -37.5308 196 -39.8113 197 -36.7690 E-fermi : -0.3401 XC(G=0): -7.3936 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9508 2.00000 2 -22.6613 2.00000 3 -22.6231 2.00000 4 -22.5813 2.00000 5 -22.5798 2.00000 6 -22.5317 2.00000 7 -22.5121 2.00000 8 -22.4943 2.00000 9 -22.4220 2.00000 10 -22.3993 2.00000 11 -22.3588 2.00000 12 -22.3526 2.00000 13 -22.3117 2.00000 14 -22.2495 2.00000 15 -22.1835 2.00000 16 -22.0546 2.00000 17 -22.0415 2.00000 18 -21.9358 2.00000 19 -21.8820 2.00000 20 -21.8485 2.00000 21 -21.8373 2.00000 22 -21.8189 2.00000 23 -21.7577 2.00000 24 -21.6979 2.00000 25 -21.4580 2.00000 26 -20.2407 2.00000 27 -19.9073 2.00000 28 -19.8446 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----------------------------------------------------------------------------------- total drift: -0.021095 -0.026327 0.024751 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4250207457 eV energy without entropy= -1428.4726315836 energy(sigma->0) = -1428.44089102 d Force = 0.1628662E-03[-0.132E-03, 0.458E-03] d Energy = 0.2130166E-03-0.502E-04 d Force = 0.1182908E+01[ 0.118E+01, 0.118E+01] d Ewald = 0.1182908E+01-0.440E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1718964E-03 (-0.4226562E-02) number of electron 692.0000011 magnetization augmentation part 29.5172302 magnetization free energy = -0.142842519156E+04 energy without entropy= -0.142847283795E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.7205873E-04 (-0.9245090E-04) number of electron 692.0000011 magnetization augmentation part 29.5175183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9668 0.9668 free energy = -0.142842526362E+04 energy without entropy= -0.142847295266E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 3) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.5116832E-05 (-0.2043647E-05) number of electron 692.0000011 magnetization augmentation part 29.5175183 magnetization free energy = -0.142842525850E+04 energy without entropy= -0.142847294674E+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 -55.1916 3 -55.2099 4 -57.1270 5 -55.0490 6 -55.2578 7 -55.2729 8 -55.1589 9 -57.1962 10 -57.2198 11 -55.3149 12 -54.3952 13 -54.2781 14 -55.8295 15 -54.3340 16 -54.4479 17 -55.6407 18 -54.2224 19 -54.3174 20 -55.3589 21 -54.3736 22 -54.2093 23 -57.3762 24 -55.4884 25 -55.4848 26 -57.4228 27 -55.3888 28 -55.4961 29 -55.4599 30 -55.3074 31 -57.3535 32 -57.4045 33 -55.2720 34 -54.0743 35 -54.0279 36 -55.3908 37 -53.8417 38 -54.1040 39 -55.5342 40 -54.1025 41 -54.2695 42 -55.2166 43 -54.2277 44 -54.0845 45 -57.2679 46 -55.2922 47 -55.3724 48 -57.2588 49 -55.2387 50 -55.4469 51 -55.2125 52 -55.1603 53 -56.9038 54 -57.4623 55 -55.3327 56 -54.1613 57 -54.2503 58 -55.6559 59 -54.1358 60 -54.2311 61 -55.9367 62 -54.3387 63 -54.5174 64 -55.3616 65 -54.6276 66 -54.4709 67 -57.1752 68 -55.3480 69 -55.3502 70 -57.2411 71 -55.1938 72 -55.2955 73 -55.3396 74 -55.2719 75 -57.2835 76 -57.1309 77 -55.2653 78 -54.1310 79 -54.1848 80 -55.7121 81 -54.0951 82 -54.1470 83 -56.4171 84 -54.9887 85 -54.9780 86 -56.0009 87 -55.1491 88 -54.5895 89 -57.8298 90 -55.5572 91 -55.5668 92 -57.6796 93 -55.3739 94 -55.4001 95 -55.3793 96 -55.3595 97 -57.3064 98 -57.2510 99 -55.3986 100 -54.4957 101 -54.3819 102 -55.8141 103 -54.2646 104 -54.4745 105 -55.4126 106 -53.7388 107 -53.8035 108 -53.6026 109 -53.9315 110 -54.0004 111 -70.2294 112 -70.5703 113 -70.8599 114 -70.8209 115 -70.6500 116 -70.5330 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Kinetic 11610.72478 11711.75408 11662.64624 -19.71775 -80.26795 -75.64923 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4005372 -13.3620674 -16.8702151 1.2822054 -1.1186266 4.1365995 in kB -12.1211470 -8.8021117 -11.1130645 0.8446384 -0.7368827 2.7249384 external PRESSURE = -10.6787744 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.58359 5.94952 11.87929 -0.005903 0.013359 -0.004825 0.28405 6.64202 12.47349 0.004301 -0.007347 0.008017 0.37899 7.91363 11.89021 0.011902 0.005032 0.008490 12.77145 8.03168 10.85789 -0.002479 -0.005031 0.003885 1.30873 8.85252 12.32233 -0.000845 0.005488 -0.005946 2.12240 8.43488 13.36868 -0.006421 -0.016476 0.000530 2.04168 7.15296 0.46148 -0.003342 0.002037 -0.001617 1.12512 6.20585 0.02105 0.006128 -0.004569 0.015510 2.89444 7.11957 1.67677 -0.005299 0.001842 -0.005132 3.02292 9.26141 0.73603 0.008858 0.009868 0.009068 3.65582 9.01294 3.10621 -0.003055 0.008157 0.017812 4.59190 10.03432 3.25362 0.003456 0.001732 -0.008849 4.67316 10.74431 4.45272 0.004086 -0.007180 -0.016507 3.81362 10.41055 5.49709 0.001795 0.007427 0.012863 2.88009 9.37613 5.35743 -0.007063 -0.009180 -0.004635 2.80128 8.67826 4.16651 0.001664 -0.004663 -0.020727 4.46295 12.20315 7.02197 -0.007593 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energy TOTEN = -1428.4252585011 eV energy without entropy= -1428.4729467408 energy(sigma->0) = -1428.44115458 d Force = 0.2221300E-03[ 0.208E-03, 0.236E-03] d Energy = 0.2377554E-03-0.156E-04 d Force = 0.6317705E+00[ 0.632E+00, 0.632E+00] d Ewald = 0.6317698E+00 0.704E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000238 1 .order -0.000222 -0.000236 -0.000208 (g-gl).g = 0.218E-02 g.g = 0.242E-02 gl.gl = 0.144E-02 g(Force) = 0.242E-02 g(Stress)= 0.000E+00 ortho =-0.282E-03 gamma = 1.51791 trial = 0.11865 opt step = 0.47461 (harmonic = 1.00563) maximal distance =0.00256521 next E = -1428.426021 (d E = -0.00100) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2905893E-03 (-0.3753053E-01) number of electron 692.0000012 magnetization augmentation part 29.5164177 magnetization free energy = -0.142842497303E+04 energy without entropy= -0.142847276997E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.6103442E-03 (-0.7960830E-03) number of electron 692.0000012 magnetization augmentation part 29.5170797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9932 0.9932 free energy = -0.142842558337E+04 energy without entropy= -0.142847348068E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 3) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) : 0.4502384E-04 (-0.2005034E-04) number of electron 692.0000012 magnetization augmentation part 29.5168338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4972 0.9868 2.0076 free energy = -0.142842553835E+04 energy without entropy= -0.142847345648E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 4) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2825691E-06 (-0.9929284E-05) number of electron 692.0000012 magnetization augmentation part 29.5168338 magnetization free energy = -0.142842553863E+04 energy without entropy= -0.142847347333E+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 -3858.63747 -60.79360 -2946.27134 -188.27031 2253.27174 1114.81257 Hartree 5948.83773 9561.91922 6524.98719 -322.49650 1150.90130 203.82914 E(xc) -2772.87495 -2775.04327 -2772.38836 1.06299 5.77570 4.88398 Local -10728.01192-18236.65620-12272.57342 539.34002 -3333.01280 -1238.72885 n-local -1260.23411 -1258.97351 -1258.59304 -8.17616 -0.11248 -5.09991 augment 137.00850 139.31486 140.78684 -0.41501 2.29659 0.21255 Kinetic 11610.66044 11711.77959 11662.33055 -19.75283 -80.25622 -75.68874 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4342369 -13.6353649 -16.9040253 1.2922050 -1.1361756 4.2207249 in kB -12.1433463 -8.9821433 -11.1353366 0.8512255 -0.7484429 2.7803551 external PRESSURE = -10.7536088 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.472E+02 -.143E+02 -.763E+02 0.507E+02 0.154E+02 0.786E+02 -.356E+01 -.112E+01 -.226E+01 -.226E-02 -.391E-02 0.377E-02 -.542E+02 0.689E+02 -.966E+02 0.547E+02 -.696E+02 0.972E+02 -.517E+00 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2.99584 0.006443 -0.006084 0.006106 11.89654 12.71725 2.56277 -0.000063 0.006185 0.001271 11.58149 12.29578 1.28795 -0.006157 -0.002225 -0.002599 12.56564 12.25763 5.28625 -0.004647 0.004884 0.009015 12.61755 12.97105 6.56732 0.004964 -0.000490 -0.010744 0.20842 0.47930 6.50767 -0.008835 -0.006508 0.002649 0.69614 0.53112 5.08486 0.003695 0.002251 0.007346 0.63067 1.16174 7.64544 0.003061 0.007175 -0.009507 13.32715 0.96159 8.79164 0.006052 -0.008224 0.005977 12.15695 0.20829 8.76041 -0.008822 -0.005440 -0.010604 11.78842 12.83439 7.66878 0.002504 0.003221 -0.000706 11.45586 0.31833 10.05065 0.002558 0.000545 -0.014686 0.05362 1.48548 10.20798 0.000540 0.020587 -0.010421 11.92508 1.46395 12.21812 0.009008 0.002036 -0.010832 10.57611 1.47236 12.61864 0.000955 -0.007214 -0.009466 10.21402 1.91313 0.41934 0.001741 -0.003251 -0.005828 11.18655 2.37998 1.30467 0.001861 0.000551 -0.006286 12.53095 2.34778 0.92896 0.004337 -0.001658 -0.006099 12.90140 1.88082 13.14202 0.008789 0.001358 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-0.000998 -0.001942 1.73350 13.12060 10.64748 0.004833 -0.017196 -0.005852 3.06103 12.92163 11.04011 -0.002589 -0.001884 -0.004015 3.71700 11.72394 10.75601 -0.008956 0.017529 0.009754 1.50231 3.63543 10.04869 -0.005689 -0.007016 -0.005635 0.10258 3.05963 10.21279 0.004401 0.001751 0.000415 12.57380 3.57925 9.22707 0.005217 -0.002121 0.000598 12.96874 4.27573 8.13645 -0.004756 0.001042 0.001776 0.90564 4.49696 7.84972 0.003357 -0.004457 -0.001611 1.86517 4.16240 8.74236 0.010217 0.001610 -0.009788 11.07498 5.82781 7.92341 0.000017 -0.008249 0.013810 10.86587 6.95066 7.00684 -0.004563 0.009881 -0.009440 11.50804 6.66451 5.79295 0.006904 -0.006579 0.008886 12.29584 5.41980 5.98086 -0.003732 0.014133 -0.008082 11.38323 7.49143 4.67910 -0.006265 -0.003240 0.002126 10.62720 8.63855 4.89728 -0.001149 -0.000584 0.023577 10.10730 8.97017 6.15083 -0.001171 0.007894 -0.011358 10.18487 8.13370 7.25103 0.000646 -0.013348 0.009590 9.33265 10.21927 6.03020 -0.005504 0.001454 0.037386 10.09619 9.62631 3.92246 0.008738 -0.014761 0.009829 8.61129 11.65100 4.15036 -0.005295 0.015156 -0.003688 7.81491 11.53545 3.00752 -0.006029 0.010301 -0.002453 7.01964 12.60511 2.59669 -0.016302 -0.001487 -0.027541 7.02324 0.39014 3.34098 0.004381 0.003022 0.008714 7.86132 0.51723 4.45376 0.017088 0.011985 0.024420 8.65720 12.86160 4.85304 -0.003701 0.013484 0.008767 5.57593 1.74171 1.94057 -0.006979 0.010747 0.002967 4.38690 2.46887 2.04409 -0.008249 0.002369 -0.005000 3.74045 2.86918 0.87754 -0.008122 0.007299 0.002271 4.26121 2.53947 13.09339 -0.001926 -0.001051 0.018344 5.44793 1.81155 13.01484 0.007357 -0.005054 -0.011358 6.12570 1.41995 0.69776 -0.012816 0.002742 -0.001479 12.04837 6.84215 10.96107 -0.003284 -0.003303 -0.006043 3.39999 8.43535 1.83207 -0.004712 -0.002870 -0.011899 6.19609 2.14151 8.83610 0.005570 0.014439 0.009553 8.40092 7.42582 12.37859 -0.007778 -0.011205 -0.002733 13.40564 12.94986 4.39502 0.001202 0.001598 -0.000853 12.28410 1.04945 10.90156 -0.018033 -0.004009 0.016944 6.70515 5.59954 4.87768 0.027410 0.027810 0.003003 3.76342 9.59931 9.49094 0.007203 -0.013011 -0.004276 12.04368 4.99269 7.32867 -0.013614 0.006430 0.009756 9.30755 10.53479 4.66896 -0.007630 0.011905 0.008308 3.77556 11.03302 6.71974 0.015083 0.038892 0.027843 12.15095 4.83024 12.12810 0.005635 0.016452 -0.002215 12.53657 8.93264 10.06521 0.001136 -0.009433 0.007382 3.09122 6.18945 2.44511 -0.009559 -0.003776 0.001231 3.33805 10.43125 0.59340 0.004059 0.031797 -0.007477 12.28374 11.43089 12.63199 0.000884 -0.000806 -0.002916 7.74182 1.02880 10.21211 0.002288 -0.004222 0.003879 4.81847 3.82067 7.96760 -0.000967 0.000416 0.003708 9.75056 5.72510 13.30386 -0.015744 0.014205 -0.013740 6.48965 8.40898 11.41362 0.012231 -0.008861 0.000170 10.93976 2.75638 2.61666 0.003399 -0.001569 -0.002690 11.95156 11.22752 5.04270 -0.000515 -0.001170 -0.003393 1.53179 1.26282 4.58660 0.001904 0.000824 -0.002220 10.33858 13.27121 10.29042 -0.005077 -0.000302 0.009663 2.26892 3.71956 11.01464 0.003337 0.000014 -0.002148 1.23446 1.00550 10.85146 0.008530 -0.000689 0.004077 4.69744 4.39350 5.09671 0.013476 0.013364 0.003338 8.16823 7.41193 4.86462 -0.012633 -0.011020 0.001782 2.02532 8.03030 9.16369 0.000609 0.005747 0.000290 5.92976 10.53985 9.39064 0.006962 0.017770 0.005293 6.19767 1.46261 3.14445 0.005457 -0.009961 -0.000917 10.52515 5.62455 9.00497 0.009669 0.000465 -0.027822 13.04493 4.85501 5.20332 -0.000534 0.000255 -0.003868 8.77938 10.83587 6.93837 0.011268 -0.013848 -0.031061 10.23957 9.65060 2.71525 0.001202 0.000185 -0.022601 1.35412 9.85815 11.91253 0.002499 -0.003717 0.002855 1.02404 5.22172 0.48166 -0.003960 0.002088 -0.002475 5.23353 10.30228 2.41723 -0.001724 0.000939 0.003543 5.38459 11.56121 4.55264 0.019082 0.018723 0.000221 2.19755 9.16032 6.17914 -0.019053 -0.000829 0.026367 2.05736 7.89105 4.04549 -0.003742 0.005411 0.007299 6.49090 11.49455 6.69878 0.003943 0.006403 0.000793 7.52165 0.07943 7.70709 0.019140 -0.000681 0.008723 3.61981 1.72670 8.50971 -0.009202 0.002933 0.012777 2.58274 13.08305 7.51257 -0.007934 0.001368 0.000336 5.38264 6.18516 9.68570 0.005529 0.010771 0.000242 8.92194 3.28103 11.88785 0.000950 -0.005172 0.001329 10.28459 7.67844 0.79211 0.000346 0.001058 0.007700 12.04248 9.40183 0.84974 0.004903 -0.004240 0.005027 10.18142 11.43570 11.01669 0.005060 -0.004834 -0.003232 8.43111 9.70246 10.92280 0.002909 -0.000583 0.000644 1.27628 11.79368 0.10378 -0.004903 0.001127 0.002163 1.83311 12.47532 2.42809 -0.004912 -0.004944 -0.002395 11.09733 13.00821 3.24377 -0.000753 -0.000898 0.001397 10.54293 12.22837 0.96759 0.002569 0.000853 0.000022 1.50038 1.81595 7.61798 0.003474 -0.000691 0.002510 10.91949 12.17415 7.69591 0.004517 0.002864 0.001508 9.80895 1.09904 11.94259 0.001754 0.000119 0.003405 9.16772 1.86812 0.71858 -0.011824 0.000760 0.000676 13.29074 2.66296 1.64578 0.001560 0.003211 0.002760 0.48847 1.84130 12.88615 -0.005349 0.001618 0.002346 8.97267 4.03924 1.17780 -0.000382 -0.000149 -0.013945 7.04798 5.20975 2.21528 -0.004290 -0.001159 -0.004915 8.48926 4.12675 6.11876 -0.000052 -0.001532 -0.004908 10.40048 2.89773 5.07122 0.000588 0.002345 -0.001802 7.25665 9.05486 7.21908 -0.009063 0.000440 0.002092 3.13190 6.11219 7.14897 0.004867 -0.003429 -0.003515 1.12312 10.07645 9.28633 -0.003854 0.002397 -0.004172 13.43119 12.07208 9.93559 -0.006755 -0.000980 -0.002193 3.58803 0.31918 11.55914 0.004742 -0.001538 0.002185 4.75489 11.60018 11.05237 0.001100 0.000532 0.002736 13.24709 3.35853 11.22423 0.003342 -0.001853 -0.002881 11.51797 3.41622 9.43783 0.000911 -0.002534 0.000146 1.17464 4.96342 6.90166 -0.002389 -0.002419 -0.003326 2.91770 4.37564 8.55813 -0.010143 -0.004492 -0.005627 11.81483 7.24289 3.70904 -0.000206 -0.003765 -0.000414 9.73664 8.37801 8.21452 -0.000016 0.001667 -0.003321 7.79367 10.59615 2.45617 -0.004772 -0.007823 -0.006599 6.36390 12.48915 1.73479 0.005843 -0.002077 0.007221 7.84648 1.45419 5.00755 -0.001853 -0.018280 -0.012325 9.28869 12.95608 5.73428 -0.003262 0.004419 -0.001182 4.00148 2.72497 3.03206 0.007874 -0.002791 0.001753 2.82054 3.45178 0.95290 0.012528 -0.006679 0.005024 5.86399 1.52837 12.04782 -0.002647 -0.004077 0.003236 7.06382 0.87284 0.62120 0.010936 -0.008863 -0.001282 11.26789 6.58918 10.34672 -0.003144 -0.002796 -0.001554 3.73771 2.85498 12.19333 -0.002090 0.000217 -0.002619 ----------------------------------------------------------------------------------- total drift: -0.013243 -0.014188 0.014898 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4255386316 eV energy without entropy= -1428.4734733255 energy(sigma->0) = -1428.44151686 d Force = 0.2073637E-03[-0.210E-03, 0.625E-03] d Energy = 0.2801305E-03-0.728E-04 d Force = 0.1895751E+01[ 0.190E+01, 0.190E+01] d Ewald = 0.1895752E+01-0.438E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4092924E-04 (-0.2349060E-02) number of electron 692.0000012 magnetization augmentation part 29.5169388 magnetization free energy = -0.142842549742E+04 energy without entropy= -0.142847344743E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.3713048E-04 (-0.4976371E-04) number of electron 692.0000012 magnetization augmentation part 29.5168835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9759 0.9759 free energy = -0.142842553455E+04 energy without entropy= -0.142847347412E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 3) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.3796027E-05 (-0.1103850E-05) number of electron 692.0000012 magnetization augmentation part 29.5168835 magnetization free energy = -0.142842553075E+04 energy without entropy= -0.142847347970E+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 -55.2105 4 -57.1277 5 -55.0492 6 -55.2582 7 -55.2733 8 -55.1588 9 -57.1948 10 -57.2194 11 -55.3114 12 -54.3926 13 -54.2750 14 -55.8271 15 -54.3299 16 -54.4446 17 -55.6402 18 -54.2220 19 -54.3169 20 -55.3582 21 -54.3732 22 -54.2089 23 -57.3758 24 -55.4885 25 -55.4850 26 -57.4232 27 -55.3891 28 -55.4967 29 -55.4606 30 -55.3079 31 -57.3546 32 -57.4053 33 -55.2735 34 -54.0757 35 -54.0294 36 -55.3922 37 -53.8433 38 -54.1055 39 -55.5348 40 -54.1025 41 -54.2695 42 -55.2171 43 -54.2287 44 -54.0856 45 -57.2682 46 -55.2924 47 -55.3722 48 -57.2584 49 -55.2385 50 -55.4466 51 -55.2125 52 -55.1603 53 -56.9042 54 -57.4620 55 -55.3335 56 -54.1621 57 -54.2514 58 -55.6572 59 -54.1369 60 -54.2320 61 -55.9374 62 -54.3386 63 -54.5169 64 -55.3613 65 -54.6277 66 -54.4711 67 -57.1742 68 -55.3476 69 -55.3500 70 -57.2415 71 -55.1936 72 -55.2950 73 -55.3391 74 -55.2714 75 -57.2828 76 -57.1314 77 -55.2654 78 -54.1311 79 -54.1850 80 -55.7122 81 -54.0955 82 -54.1474 83 -56.4172 84 -54.9878 85 -54.9779 86 -56.0010 87 -55.1486 88 -54.5891 89 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167 -38.0759 168 -37.1995 169 -37.6815 170 -37.3727 171 -37.3974 172 -37.5789 173 -37.6833 174 -37.9949 175 -37.8289 176 -38.1382 177 -38.2253 178 -37.2344 179 -37.6398 180 -37.3325 181 -37.1608 182 -37.8322 183 -38.0655 184 -38.1485 185 -37.7113 186 -38.2911 187 -38.3264 188 -37.6633 189 -37.6944 190 -37.5491 191 -37.7704 192 -36.8261 193 -36.9964 194 -37.2898 195 -37.5348 196 -39.8090 197 -36.7719 E-fermi : -0.3418 XC(G=0): -7.3937 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9483 2.00000 2 -22.6611 2.00000 3 -22.6276 2.00000 4 -22.5876 2.00000 5 -22.5810 2.00000 6 -22.5302 2.00000 7 -22.5127 2.00000 8 -22.4939 2.00000 9 -22.4220 2.00000 10 -22.3988 2.00000 11 -22.3566 2.00000 12 -22.3532 2.00000 13 -22.3124 2.00000 14 -22.2499 2.00000 15 -22.1808 2.00000 16 -22.0555 2.00000 17 -22.0384 2.00000 18 -21.9340 2.00000 19 -21.8831 2.00000 20 -21.8521 2.00000 21 -21.8398 2.00000 22 -21.8121 2.00000 23 -21.7584 2.00000 24 -21.6959 2.00000 25 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-0.001845 -0.000211 -0.001266 ----------------------------------------------------------------------------------- total drift: -0.018547 -0.019628 0.018120 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4255307542 eV energy without entropy= -1428.4734796983 energy(sigma->0) = -1428.44151374 d Force = 0.1252588E-04[-0.277E-04, 0.528E-04] d Energy =-0.7877359E-05 0.204E-04 d Force =-0.4768631E+00[-0.477E+00,-0.477E+00] d Ewald =-0.4768634E+00 0.234E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2302200E-03 (-0.3935066E-02) number of electron 692.0000012 magnetization augmentation part 29.5168192 magnetization free energy = -0.142842576477E+04 energy without entropy= -0.142847362385E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.6936247E-04 (-0.8889645E-04) number of electron 692.0000012 magnetization augmentation part 29.5167896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 0.9112 free energy = -0.142842583413E+04 energy without entropy= -0.142847368479E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.6157170E-05 (-0.2172253E-05) number of electron 692.0000012 magnetization augmentation part 29.5167896 magnetization free energy = -0.142842582798E+04 energy without entropy= -0.142847366012E+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 -55.1918 3 -55.2101 4 -57.1274 5 -55.0487 6 -55.2581 7 -55.2734 8 -55.1590 9 -57.1952 10 -57.2184 11 -55.3125 12 -54.3931 13 -54.2758 14 -55.8276 15 -54.3307 16 -54.4453 17 -55.6403 18 -54.2213 19 -54.3166 20 -55.3576 21 -54.3730 22 -54.2081 23 -57.3755 24 -55.4884 25 -55.4849 26 -57.4235 27 -55.3890 28 -55.4964 29 -55.4603 30 -55.3079 31 -57.3549 32 -57.4051 33 -55.2734 34 -54.0758 35 -54.0297 36 -55.3922 37 -53.8436 38 -54.1056 39 -55.5344 40 -54.1026 41 -54.2698 42 -55.2169 43 -54.2281 44 -54.0847 45 -57.2677 46 -55.2927 47 -55.3725 48 -57.2588 49 -55.2390 50 -55.4469 51 -55.2130 52 -55.1604 53 -56.9037 54 -57.4615 55 -55.3332 56 -54.1615 57 -54.2512 58 -55.6571 59 -54.1368 60 -54.2318 61 -55.9375 62 -54.3386 63 -54.5169 64 -55.3610 65 -54.6272 66 -54.4709 67 -57.1750 68 -55.3479 69 -55.3502 70 -57.2406 71 -55.1934 72 -55.2953 73 -55.3392 74 -55.2719 75 -57.2832 76 -57.1308 77 -55.2655 78 -54.1316 79 -54.1853 80 -55.7120 81 -54.0956 82 -54.1475 83 -56.4174 84 -54.9875 85 -54.9776 86 -56.0010 87 -55.1487 88 -54.5895 89 -57.8304 90 -55.5583 91 -55.5677 92 -57.6806 93 -55.3747 94 -55.4008 95 -55.3806 96 -55.3603 97 -57.3066 98 -57.2521 99 -55.3999 100 -54.4969 101 -54.3829 102 -55.8142 103 -54.2655 104 -54.4754 105 -55.4130 106 -53.7390 107 -53.8043 108 -53.6034 109 -53.9322 110 -54.0011 111 -70.2291 112 -70.5669 113 -70.8600 114 -70.8222 115 -70.6484 116 -70.5318 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Kinetic 11610.73402 11711.74179 11662.32611 -19.74282 -80.28458 -75.70668 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4299019 -13.5650361 -16.9149911 1.2858859 -1.1253886 4.2009599 in kB -12.1404907 -8.9358150 -11.1425603 0.8470629 -0.7413371 2.7673351 external PRESSURE = -10.7396220 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.58296 5.94894 11.87991 -0.010539 0.000836 -0.003154 0.28349 6.64119 12.47417 0.005445 0.005104 0.003516 0.37882 7.91298 11.89057 0.003714 -0.006952 0.006282 12.77121 8.03110 10.85802 -0.001959 -0.010688 0.008147 1.30871 8.85169 12.32237 -0.001330 -0.004111 -0.002857 2.12214 8.43385 13.36884 -0.001255 -0.004799 -0.000105 2.04121 7.15226 0.46196 -0.005550 -0.004055 0.000852 1.12454 6.20515 0.02183 0.001941 0.000847 0.009373 2.89371 7.11866 1.67727 0.008510 0.009838 0.009503 3.02291 9.26072 0.73586 0.007350 -0.015532 0.021005 3.65537 9.01273 3.10655 0.005117 0.014254 0.010416 4.59183 10.03410 3.25381 -0.002864 -0.005701 -0.009970 4.67323 10.74440 4.45260 -0.005747 -0.011768 -0.003628 3.81351 10.41128 5.49747 0.001147 -0.007484 -0.013792 2.87967 9.37689 5.35747 0.009026 0.000305 -0.013477 2.80084 8.67857 4.16660 -0.003082 -0.002234 -0.004227 4.46294 12.20343 7.02220 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free energy TOTEN = -1428.4258279756 eV energy without entropy= -1428.4736601225 energy(sigma->0) = -1428.44177202 d Force = 0.2992458E-03[ 0.242E-03, 0.357E-03] d Energy = 0.2972213E-03 0.202E-05 d Force = 0.6456799E+00[ 0.646E+00, 0.646E+00] d Ewald = 0.6456799E+00-0.407E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000297 1 .order -0.000299 -0.000357 -0.000242 (g-gl).g = 0.144E-02 g.g = 0.189E-02 gl.gl = 0.242E-02 g(Force) = 0.189E-02 g(Stress)= 0.000E+00 ortho = 0.310E-03 gamma = 0.59528 trial = 0.17194 opt step = 0.53174 (harmonic = 0.53174) maximal distance =0.00184680 next E = -1428.426083 (d E = -0.00055) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2189342E-04 (-0.1696067E-01) number of electron 692.0000012 magnetization augmentation part 29.5164556 magnetization free energy = -0.142842581224E+04 energy without entropy= -0.142847337694E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2760465E-03 (-0.3636841E-03) number of electron 692.0000012 magnetization augmentation part 29.5164623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9694 0.9694 free energy = -0.142842608829E+04 energy without entropy= -0.142847360989E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.2249677E-04 (-0.1100989E-04) number of electron 692.0000012 magnetization augmentation part 29.5164304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4590 0.9700 1.9479 free energy = -0.142842606579E+04 energy without entropy= -0.142847353016E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 4) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.1854220E-05 (-0.5020957E-05) number of electron 692.0000012 magnetization augmentation part 29.5164304 magnetization free energy = -0.142842606393E+04 energy without entropy= -0.142847340022E+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 -3860.90613 -61.96560 -2944.35000 -187.95688 2253.90587 1115.80177 Hartree 5947.79162 9560.56458 6525.98754 -322.32195 1151.08236 204.40619 E(xc) -2772.87218 -2775.03529 -2772.37479 1.06415 5.77697 4.88547 Local -10724.92354-18234.02190-12275.36896 538.82838 -3333.72417 -1240.23203 n-local -1260.23360 -1258.94513 -1258.58616 -8.18499 -0.10913 -5.10307 augment 137.01392 139.31514 140.78500 -0.41289 2.29676 0.21217 Kinetic 11610.83518 11711.68447 11662.13439 -19.73790 -80.33536 -75.76392 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4771858 -13.5861846 -16.9554356 1.2779154 -1.1067019 4.2065785 in kB -12.1716384 -8.9497464 -11.1692026 0.8418124 -0.7290274 2.7710363 external PRESSURE = -10.7635291 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.472E+02 -.144E+02 -.763E+02 0.507E+02 0.155E+02 0.786E+02 -.356E+01 -.112E+01 -.226E+01 -.584E-03 -.740E-03 0.821E-03 -.541E+02 0.690E+02 -.966E+02 0.547E+02 -.696E+02 0.972E+02 -.516E+00 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1.73380 13.12005 10.64759 -0.020334 0.008855 -0.005765 3.06084 12.92115 11.04043 0.006013 0.004406 0.002621 3.71662 11.72375 10.75650 -0.003824 -0.007589 0.000443 1.50255 3.63528 10.04810 -0.011590 -0.005056 -0.014066 0.10255 3.05971 10.21296 0.019107 -0.001007 -0.031772 12.57401 3.57928 9.22690 -0.006554 0.001553 -0.001193 12.96849 4.27576 8.13594 0.001708 -0.007077 0.013433 0.90559 4.49646 7.84888 -0.002530 -0.005497 0.002218 1.86531 4.16186 8.74123 -0.001561 -0.006513 0.001328 11.07491 5.82768 7.92352 0.002001 0.007296 -0.013519 10.86538 6.95071 7.00666 0.003864 -0.004630 -0.006892 11.50780 6.66414 5.79284 -0.008702 0.017729 0.000239 12.29531 5.41994 5.98043 -0.004022 0.006842 0.004399 11.38247 7.49142 4.67894 0.000537 -0.015065 0.007915 10.62677 8.63862 4.89741 -0.002460 0.000682 0.015077 10.10681 8.97039 6.15075 0.005526 -0.009884 0.006401 10.18444 8.13354 7.25102 -0.001871 -0.002735 -0.000282 9.33252 10.21930 6.03072 -0.000293 0.001508 -0.002372 10.09603 9.62634 3.92259 0.000242 0.003367 -0.008982 8.61099 11.65150 4.15034 -0.001111 0.013139 0.007344 7.81457 11.53587 3.00756 -0.005735 -0.002229 -0.009440 7.01933 12.60542 2.59640 0.001967 0.011830 0.007831 7.02341 0.39050 3.34132 -0.005111 -0.001160 -0.008387 7.86141 0.51770 4.45410 0.007873 0.004468 0.009720 8.65693 12.86206 4.85330 -0.001204 0.004696 0.003220 5.57591 1.74217 1.94063 -0.003703 0.005855 0.002269 4.38685 2.46929 2.04429 0.002622 -0.000613 -0.007157 3.74032 2.86945 0.87791 -0.004329 0.004409 -0.004372 4.26086 2.53935 13.09379 0.002344 -0.003863 0.007302 5.44774 1.81120 13.01479 -0.009049 0.003780 -0.001393 6.12546 1.41980 0.69778 -0.004826 0.000061 -0.001272 12.04794 6.84168 10.96134 -0.002121 0.000412 -0.005044 3.39959 8.43504 1.83228 0.003698 -0.000722 0.012560 6.19619 2.14182 8.83696 0.004922 0.001823 0.002970 8.40113 7.42604 12.37840 0.002382 0.005683 -0.001063 13.40640 12.94989 4.39478 -0.000732 -0.000127 0.015158 12.28392 1.04946 10.90171 0.002473 -0.002869 -0.006774 6.70560 5.60005 4.87701 -0.028197 0.004862 0.015581 3.76312 9.59849 9.49086 -0.006438 0.006702 0.005950 12.04325 4.99286 7.32875 -0.001085 0.000659 -0.004149 9.30723 10.53532 4.66936 0.003774 -0.003953 -0.005707 3.77592 11.03409 6.72026 -0.007013 -0.011691 -0.010723 12.15057 4.82995 12.12843 -0.001547 0.004474 -0.000105 12.53648 8.93195 10.06526 0.001885 -0.011474 0.008926 3.09087 6.18881 2.44565 -0.012837 0.023358 -0.016299 3.33855 10.43089 0.59300 -0.010249 -0.031103 0.002652 12.28498 11.43120 12.63175 -0.015597 -0.019082 -0.004736 7.74134 1.02878 10.21350 -0.007290 0.007682 -0.001371 4.81925 3.82080 7.96752 -0.004182 0.003064 -0.001665 9.75027 5.72575 13.30418 0.016026 -0.002551 0.010652 6.49033 8.40944 11.41320 -0.002974 0.013079 -0.006507 10.93961 2.75628 2.61676 0.008435 -0.004179 -0.003938 11.95167 11.22780 5.04230 0.001447 0.003415 0.000006 1.53283 1.26239 4.58682 0.007420 0.004499 0.000092 10.33855 13.27151 10.29042 0.001414 0.000253 0.001376 2.26922 3.71968 11.01378 0.009518 0.001615 0.002183 1.23477 1.00579 10.85168 0.009659 -0.018667 -0.005475 4.69703 4.39358 5.09623 -0.007940 -0.012557 -0.005259 8.16764 7.41168 4.86412 0.009829 0.008863 -0.003819 2.02486 8.02962 9.16367 0.010569 0.007651 -0.003134 5.92926 10.53983 9.39054 -0.012981 -0.004173 -0.004323 6.19787 1.46315 3.14448 0.007922 -0.009720 0.000794 10.52518 5.62450 9.00466 -0.004221 -0.004087 0.002575 13.04416 4.85500 5.20292 0.002018 -0.003151 -0.007197 8.77935 10.83596 6.93819 -0.004884 0.003008 0.004659 10.23946 9.65110 2.71506 -0.001395 -0.002617 0.007752 1.35423 9.85723 11.91233 0.002919 0.006447 -0.000787 1.02340 5.22157 0.48218 -0.003303 -0.007040 0.003681 5.23359 10.30180 2.41744 0.001209 0.001550 -0.003183 5.38511 11.56131 4.55248 0.001607 -0.001460 -0.002895 2.19722 9.16110 6.17955 -0.003767 0.002894 0.005304 2.05688 7.89135 4.04609 -0.004694 0.002926 0.002941 6.49103 11.49494 6.69881 0.006384 0.000230 -0.001674 7.52217 0.07940 7.70787 -0.005601 -0.003970 0.005075 3.61971 1.72688 8.51094 0.001658 -0.011875 0.004061 2.58278 13.08328 7.51295 -0.004130 0.001275 -0.000081 5.38320 6.18559 9.68503 0.012190 0.003469 0.003576 8.92157 3.28118 11.88913 -0.006595 0.003519 -0.001787 10.28449 7.67883 0.79233 -0.000080 0.005198 0.004594 12.04237 9.40211 0.85007 0.013454 -0.003273 0.013397 10.18269 11.43552 11.01618 0.005083 0.005293 -0.010126 8.43242 9.70276 10.92206 -0.000602 0.001387 -0.003332 1.27714 11.79367 0.10371 -0.004228 0.001263 0.003094 1.83385 12.47525 2.42793 0.004528 -0.004247 0.000195 11.09808 13.00841 3.24365 0.001416 -0.000888 0.000470 10.54390 12.22867 0.96734 -0.001395 0.000867 -0.000930 1.50121 1.81562 7.61817 -0.005231 -0.006688 0.001549 10.91961 12.17470 7.69545 -0.003009 -0.001894 0.002030 9.80930 1.09889 11.94253 -0.000767 -0.001856 -0.000522 9.16766 1.86779 0.71857 0.000313 0.000795 -0.003937 13.29091 2.66308 1.64588 -0.002758 0.001082 -0.001852 0.48858 1.84147 12.88634 0.000593 0.001269 0.001041 8.97246 4.03894 1.17738 -0.001874 -0.000900 -0.000905 7.04759 5.20948 2.21484 -0.002566 -0.001700 -0.003289 8.48903 4.12726 6.11842 -0.001429 0.000173 -0.000549 10.40040 2.89824 5.07135 -0.003934 0.005109 -0.004173 7.25610 9.05455 7.21862 -0.003704 0.003858 0.000731 3.13141 6.11193 7.14873 0.014379 0.003592 -0.003505 1.12265 10.07626 9.28608 0.000595 0.009232 -0.000518 13.43129 12.07215 9.93533 -0.014917 0.000723 -0.003076 3.58805 0.31833 11.55965 0.004211 0.002135 0.003244 4.75448 11.59949 11.05296 -0.000870 0.001464 0.002361 13.24745 3.35859 11.22367 -0.003237 0.002936 0.017762 11.51799 3.41640 9.43806 0.007675 -0.000874 -0.001839 1.17443 4.96266 6.90091 -0.000558 0.000831 -0.010370 2.91763 4.37473 8.55694 -0.001620 -0.002637 -0.008084 11.81397 7.24280 3.70877 -0.002094 -0.001879 0.001190 9.73622 8.37792 8.21444 -0.000338 0.001014 -0.001656 7.79329 10.59612 2.45624 -0.004033 0.002738 -0.000331 6.36388 12.48939 1.73520 -0.008060 -0.002645 -0.011088 7.84621 1.45440 5.00744 -0.000746 -0.005865 -0.003787 9.28827 12.95658 5.73441 0.000855 0.003269 0.003798 4.00215 2.72562 3.03220 0.003460 -0.000545 0.008927 2.82067 3.45211 0.95333 0.007088 -0.003299 0.004778 5.86342 1.52796 12.04782 -0.000753 -0.005732 -0.001218 7.06381 0.87250 0.62107 0.002334 -0.003849 0.000836 11.26757 6.58874 10.34687 -0.004186 -0.002614 -0.002419 3.73709 2.85465 12.19357 0.001005 -0.001210 0.003255 ----------------------------------------------------------------------------------- total drift: -0.013775 -0.029042 0.023075 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4260639348 eV energy without entropy= -1428.4734002229 energy(sigma->0) = -1428.44184270 d Force = 0.2102499E-03[-0.849E-04, 0.505E-03] d Energy = 0.2359592E-03-0.257E-04 d Force = 0.1350487E+01[ 0.135E+01, 0.135E+01] d Ewald = 0.1350487E+01-0.352E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1473187E-03 (-0.5617234E-02) number of electron 692.0000013 magnetization augmentation part 29.5162683 magnetization free energy = -0.142842621311E+04 energy without entropy= -0.142847346870E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.9404744E-04 (-0.1196593E-03) number of electron 692.0000013 magnetization augmentation part 29.5161438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9396 0.9396 free energy = -0.142842630716E+04 energy without entropy= -0.142847356135E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 3) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.7626397E-05 (-0.2833972E-05) number of electron 692.0000013 magnetization augmentation part 29.5161438 magnetization free energy = -0.142842629953E+04 energy without entropy= -0.142847351936E+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 -55.1917 3 -55.2100 4 -57.1278 5 -55.0486 6 -55.2582 7 -55.2735 8 -55.1588 9 -57.1983 10 -57.2193 11 -55.3183 12 -54.3973 13 -54.2811 14 -55.8320 15 -54.3361 16 -54.4500 17 -55.6419 18 -54.2216 19 -54.3177 20 -55.3580 21 -54.3742 22 -54.2082 23 -57.3755 24 -55.4884 25 -55.4849 26 -57.4245 27 -55.3898 28 -55.4968 29 -55.4605 30 -55.3084 31 -57.3544 32 -57.4035 33 -55.2723 34 -54.0752 35 -54.0291 36 -55.3908 37 -53.8427 38 -54.1049 39 -55.5313 40 -54.1000 41 -54.2673 42 -55.2144 43 -54.2258 44 -54.0819 45 -57.2666 46 -55.2931 47 -55.3727 48 -57.2576 49 -55.2393 50 -55.4473 51 -55.2136 52 -55.1606 53 -56.9027 54 -57.4606 55 -55.3311 56 -54.1589 57 -54.2494 58 -55.6552 59 -54.1354 60 -54.2300 61 -55.9362 62 -54.3374 63 -54.5155 64 -55.3586 65 -54.6255 66 -54.4693 67 -57.1772 68 -55.3498 69 -55.3517 70 -57.2386 71 -55.1949 72 -55.2975 73 -55.3406 74 -55.2736 75 -57.2850 76 -57.1316 77 -55.2681 78 -54.1342 79 -54.1872 80 -55.7135 81 -54.0972 82 -54.1494 83 -56.4180 84 -54.9878 85 -54.9778 86 -56.0017 87 -55.1490 88 -54.5902 89 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167 -38.0787 168 -37.1983 169 -37.6750 170 -37.3701 171 -37.3985 172 -37.5742 173 -37.6826 174 -37.9946 175 -37.8251 176 -38.1404 177 -38.2243 178 -37.2356 179 -37.6441 180 -37.3353 181 -37.1608 182 -37.8384 183 -38.0619 184 -38.1516 185 -37.7150 186 -38.2900 187 -38.3275 188 -37.6587 189 -37.6996 190 -37.5536 191 -37.7711 192 -36.8282 193 -36.9984 194 -37.2900 195 -37.5300 196 -39.8105 197 -36.7678 E-fermi : -0.3387 XC(G=0): -7.3937 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9511 2.00000 2 -22.6524 2.00000 3 -22.6323 2.00000 4 -22.5865 2.00000 5 -22.5829 2.00000 6 -22.5319 2.00000 7 -22.5077 2.00000 8 -22.4920 2.00000 9 -22.4244 2.00000 10 -22.3970 2.00000 11 -22.3565 2.00000 12 -22.3509 2.00000 13 -22.3119 2.00000 14 -22.2408 2.00000 15 -22.1814 2.00000 16 -22.0555 2.00000 17 -22.0414 2.00000 18 -21.9342 2.00000 19 -21.8822 2.00000 20 -21.8483 2.00000 21 -21.8386 2.00000 22 -21.8170 2.00000 23 -21.7550 2.00000 24 -21.6965 2.00000 25 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10.06534 0.001936 -0.010304 0.007693 3.09061 6.18870 2.44578 -0.010400 0.011377 -0.004106 3.33871 10.43037 0.59284 -0.003651 -0.017760 0.001372 12.28546 11.43118 12.63160 -0.011836 -0.017381 -0.001177 7.74102 1.02885 10.21419 -0.004402 -0.001487 0.003213 4.81961 3.82090 7.96745 0.000398 0.002447 0.000938 9.75031 5.72603 13.30448 0.005256 -0.000291 0.003074 6.49062 8.40981 11.41293 0.003141 0.006745 -0.006594 10.93960 2.75620 2.61678 0.005384 -0.002897 -0.002674 11.95174 11.22797 5.04210 0.000195 0.002168 -0.001057 1.53343 1.26221 4.58694 0.006770 -0.000600 0.003370 10.33856 13.27167 10.29040 -0.000552 -0.000100 -0.000187 2.26945 3.71976 11.01336 0.004665 0.001068 -0.005030 1.23499 1.00577 10.85173 0.005436 -0.017138 -0.007129 4.69673 4.39349 5.09594 -0.001622 -0.002932 -0.004285 8.16747 7.41166 4.86383 0.002501 0.006657 -0.001880 2.02472 8.02932 9.16364 0.002748 0.002725 -0.002658 5.92888 10.53974 9.39044 -0.008657 -0.000004 -0.003132 6.19804 1.46337 3.14451 0.005897 -0.005926 -0.000017 10.52513 5.62444 9.00460 -0.003586 -0.002928 0.001206 13.04378 4.85497 5.20265 -0.002577 -0.000648 -0.004144 8.77928 10.83606 6.93822 -0.005779 0.003587 0.008382 10.23938 9.65133 2.71508 -0.000809 -0.002565 0.005243 1.35430 9.85682 11.91220 0.003044 0.006106 -0.000395 1.02306 5.22141 0.48249 -0.003578 -0.008020 0.004382 5.23364 10.30155 2.41751 0.002099 0.001735 -0.005087 5.38533 11.56128 4.55237 -0.001654 -0.005299 -0.003451 2.19707 9.16154 6.17972 -0.000011 0.003773 -0.000048 2.05661 7.89152 4.04641 -0.005305 0.002132 0.001665 6.49113 11.49512 6.69881 0.005411 -0.000806 -0.001864 7.52233 0.07935 7.70830 -0.008099 -0.005131 0.004030 3.61971 1.72686 8.51158 0.002872 -0.013262 0.003155 2.58280 13.08341 7.51314 -0.003657 0.000885 -0.000216 5.38358 6.18581 9.68470 0.014192 0.001656 0.004717 8.92132 3.28130 11.88979 -0.008882 0.005191 -0.002585 10.28444 7.67907 0.79246 -0.000623 0.005347 0.004318 12.04242 9.40225 0.85034 0.012339 -0.002388 0.012322 10.18338 11.43550 11.01583 0.005618 0.007520 -0.011088 8.43310 9.70294 10.92164 -0.002345 0.001674 -0.005062 1.27757 11.79367 0.10369 -0.001857 0.000693 0.001973 1.83429 12.47519 2.42786 0.005745 -0.003874 0.000546 11.09849 13.00851 3.24358 0.002441 -0.000840 -0.000171 10.54440 12.22882 0.96720 -0.001636 0.000773 -0.001326 1.50158 1.81538 7.61827 -0.004775 -0.006169 0.001039 10.91962 12.17497 7.69523 -0.002462 -0.001217 0.001487 9.80948 1.09880 11.94248 -0.000565 -0.002210 -0.001067 9.16767 1.86761 0.71853 0.001795 0.000564 -0.004370 13.29097 2.66314 1.64590 -0.002112 0.001397 -0.000670 0.48866 1.84157 12.88645 0.003285 0.001026 0.000494 8.97233 4.03877 1.17720 -0.001335 -0.001379 -0.000586 7.04738 5.20933 2.21460 -0.000891 -0.002871 -0.002570 8.48889 4.12754 6.11826 -0.001540 0.000531 0.000005 10.40032 2.89854 5.07138 -0.002765 0.004179 -0.002756 7.25582 9.05443 7.21837 -0.003279 0.004547 0.000655 3.13126 6.11184 7.14859 0.012782 0.002627 -0.003780 1.12242 10.07623 9.28596 -0.000287 0.008329 -0.000959 13.43123 12.07220 9.93518 -0.012985 0.001368 -0.002570 3.58809 0.31790 11.55994 0.004473 0.004020 0.004261 4.75426 11.59913 11.05329 -0.001996 0.001267 0.002234 13.24760 3.35866 11.22356 -0.002111 0.002811 0.015668 11.51807 3.41650 9.43816 0.007116 -0.000815 -0.001708 1.17432 4.96228 6.90043 -0.000970 0.000259 -0.010122 2.91761 4.37424 8.55626 0.000195 -0.002769 -0.008468 11.81350 7.24274 3.70864 -0.002769 -0.001858 0.002369 9.73599 8.37787 8.21440 -0.000460 0.000510 -0.001169 7.79307 10.59615 2.45630 -0.003974 0.004502 0.000401 6.36378 12.48950 1.73529 -0.009536 -0.001442 -0.012525 7.84607 1.45451 5.00738 -0.000060 0.000544 0.000774 9.28806 12.95685 5.73452 0.002113 0.002599 0.005285 4.00250 2.72597 3.03235 0.002823 -0.000363 0.008469 2.82077 3.45227 0.95357 0.003298 -0.000938 0.004506 5.86313 1.52771 12.04780 -0.001286 -0.005735 -0.001244 7.06379 0.87233 0.62101 -0.001859 -0.001490 0.001621 11.26737 6.58850 10.34694 -0.004022 -0.002458 -0.002530 3.73679 2.85447 12.19373 0.002335 -0.001978 0.005734 ----------------------------------------------------------------------------------- total drift: -0.014113 -0.029696 0.014188 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4262995287 eV energy without entropy= -1428.4735193604 energy(sigma->0) = -1428.44203947 d Force = 0.2219069E-03[ 0.193E-03, 0.251E-03] d Energy = 0.2355939E-03-0.137E-04 d Force = 0.7851165E+00[ 0.785E+00, 0.785E+00] d Ewald = 0.7851169E+00-0.371E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000236 1 .order -0.000222 -0.000251 -0.000193 (g-gl).g = 0.214E-02 g.g = 0.167E-02 gl.gl = 0.189E-02 g(Force) = 0.167E-02 g(Stress)= 0.000E+00 ortho =-0.236E-03 gamma = 1.12917 trial = 0.17846 opt step = 0.71383 (harmonic = 0.76794) maximal distance =0.00277514 next E = -1428.426604 (d E = -0.00054) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5987426E-03 (-0.5010633E-01) number of electron 692.0000015 magnetization augmentation part 29.5157812 magnetization free energy = -0.142842570841E+04 energy without entropy= -0.142847276533E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.8004017E-03 (-0.1040332E-02) number of electron 692.0000015 magnetization augmentation part 29.5153887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9610 0.9610 free energy = -0.142842650881E+04 energy without entropy= -0.142847364688E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.6375585E-04 (-0.2711941E-04) number of electron 692.0000015 magnetization augmentation part 29.5154941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4787 0.9598 1.9976 free energy = -0.142842644506E+04 energy without entropy= -0.142847353465E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 4) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.4833491E-06 (-0.1539418E-04) number of electron 692.0000015 magnetization augmentation part 29.5155300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4033 2.3071 0.9514 0.9514 free energy = -0.142842644554E+04 energy without entropy= -0.142847347975E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 5) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.5228139E-06 (-0.2522083E-05) number of electron 692.0000015 magnetization augmentation part 29.5155300 magnetization free energy = -0.142842644502E+04 energy without entropy= -0.142847344867E+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 -57.1037 2 -55.1897 3 -55.2084 4 -57.1270 5 -55.0473 6 -55.2560 7 -55.2713 8 -55.1563 9 -57.1996 10 -57.2199 11 -55.3217 12 -54.3998 13 -54.2848 14 -55.8346 15 -54.3401 16 -54.4531 17 -55.6429 18 -54.2221 19 -54.3194 20 -55.3593 21 -54.3755 22 -54.2088 23 -57.3764 24 -55.4880 25 -55.4851 26 -57.4253 27 -55.3904 28 -55.4973 29 -55.4614 30 -55.3088 31 -57.3535 32 -57.4017 33 -55.2722 34 -54.0751 35 -54.0288 36 -55.3900 37 -53.8419 38 -54.1047 39 -55.5300 40 -54.0986 41 -54.2659 42 -55.2140 43 -54.2261 44 -54.0817 45 -57.2668 46 -55.2930 47 -55.3726 48 -57.2563 49 -55.2390 50 -55.4479 51 -55.2144 52 -55.1609 53 -56.9035 54 -57.4610 55 -55.3302 56 -54.1576 57 -54.2487 58 -55.6536 59 -54.1346 60 -54.2292 61 -55.9356 62 -54.3373 63 -54.5157 64 -55.3584 65 -54.6254 66 -54.4693 67 -57.1784 68 -55.3506 69 -55.3525 70 -57.2375 71 -55.1958 72 -55.2982 73 -55.3409 74 -55.2734 75 -57.2847 76 -57.1314 77 -55.2677 78 -54.1343 79 -54.1868 80 -55.7131 81 -54.0967 82 -54.1489 83 -56.4191 84 -54.9906 85 -54.9789 86 -56.0031 87 -55.1496 88 -54.5909 89 -57.8291 90 -55.5586 91 -55.5678 92 -57.6821 93 -55.3757 94 -55.4014 95 -55.3814 96 -55.3608 97 -57.3045 98 -57.2511 99 -55.3971 100 -54.4966 101 -54.3801 102 -55.8119 103 -54.2614 104 -54.4723 105 -55.4105 106 -53.7369 107 -53.8025 108 -53.6024 109 -53.9313 110 -54.0006 111 -70.2292 112 -70.5717 113 -70.8636 114 -70.8179 115 -70.6449 116 -70.5289 117 -70.5517 118 -70.6501 119 -71.1494 120 -70.7513 121 -77.2334 122 -75.7986 123 -75.7716 124 -75.9077 125 -75.9592 126 -76.8175 127 -76.0530 128 -76.1449 129 -76.0975 130 -76.1060 131 -77.2576 132 -76.0470 133 -75.8919 134 -75.4865 135 -75.7255 136 -77.1638 137 -75.8135 138 -75.9716 139 -75.9773 140 -75.8418 141 -77.0755 142 -76.6557 143 -76.4063 144 -76.0227 145 -75.9446 146 -37.9124 147 -38.0711 148 -37.5878 149 -37.5888 150 -37.7124 151 -37.7358 152 -37.4516 153 -37.4613 154 -37.7151 155 -37.6165 156 -38.3624 157 -38.1644 158 -37.2360 159 -37.3726 160 -36.9307 161 -37.2478 162 -37.2911 163 -37.3816 164 -37.5338 165 -37.3953 166 -38.2456 167 -38.0783 168 -37.1974 169 -37.6734 170 -37.3707 171 -37.3992 172 -37.5738 173 -37.6799 174 -37.9939 175 -37.8273 176 -38.1419 177 -38.2267 178 -37.2378 179 -37.6421 180 -37.3375 181 -37.1601 182 -37.8387 183 -38.0631 184 -38.1510 185 -37.7173 186 -38.2896 187 -38.3279 188 -37.6585 189 -37.7007 190 -37.5586 191 -37.7715 192 -36.8273 193 -37.0026 194 -37.2911 195 -37.5264 196 -39.8099 197 -36.7642 E-fermi : -0.3374 XC(G=0): -7.3938 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9497 2.00000 2 -22.6470 2.00000 3 -22.6322 2.00000 4 -22.5842 2.00000 5 -22.5783 2.00000 6 -22.5260 2.00000 7 -22.5058 2.00000 8 -22.4915 2.00000 9 -22.4216 2.00000 10 -22.3963 2.00000 11 -22.3594 2.00000 12 -22.3526 2.00000 13 -22.3139 2.00000 14 -22.2354 2.00000 15 -22.1808 2.00000 16 -22.0582 2.00000 17 -22.0339 2.00000 18 -21.9362 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-------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3864.47520 -64.86313 -2941.02495 -186.00114 2253.61144 1117.34306 Hartree 5946.03986 9557.62041 6527.78028 -321.57945 1151.09719 205.73918 E(xc) -2772.86145 -2775.01827 -2772.34684 1.07014 5.77612 4.88614 Local -10719.93723-18228.00499-12280.36954 536.29034 -3333.49955 -1243.12313 n-local -1260.17764 -1258.92810 -1258.55464 -8.20307 -0.09043 -5.09566 augment 137.01840 139.31067 140.78187 -0.41383 2.29880 0.21102 Kinetic 11610.87683 11711.61183 11661.82145 -19.86746 -80.39115 -75.83084 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6988785 -13.4540513 -17.0948313 1.2955383 -1.1975914 4.1297758 in kB -12.3176760 -8.8627051 -11.2610279 0.8534213 -0.7888999 2.7204434 external PRESSURE = -10.8138030 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4343169E-04 (-0.6181698E-02) number of electron 692.0000015 magnetization augmentation part 29.5156418 magnetization free energy = -0.142842640211E+04 energy without entropy= -0.142847343762E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.9678131E-04 (-0.1289751E-03) number of electron 692.0000015 magnetization augmentation part 29.5157976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9310 0.9310 free energy = -0.142842649889E+04 energy without entropy= -0.142847347324E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 3) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.9394869E-05 (-0.3205204E-05) number of electron 692.0000015 magnetization augmentation part 29.5157976 magnetization free energy = -0.142842648950E+04 energy without entropy= -0.142847346389E+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 -55.1904 3 -55.2090 4 -57.1272 5 -55.0481 6 -55.2571 7 -55.2722 8 -55.1571 9 -57.1993 10 -57.2205 11 -55.3217 12 -54.4001 13 -54.2847 14 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-2775.02221 -2772.35448 1.06858 5.77629 4.88573 Local -10721.26104-18229.56401-12279.03535 536.95504 -3333.55555 -1242.37911 n-local -1260.19216 -1258.93423 -1258.56223 -8.20124 -0.09600 -5.09807 augment 137.01775 139.31244 140.78256 -0.41312 2.29840 0.21105 Kinetic 11610.86812 11711.63696 11661.89885 -19.82754 -80.37732 -75.81513 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6413682 -13.4830625 -17.0539698 1.2901082 -1.1765990 4.1483989 in kB -12.2797917 -8.8818159 -11.2341109 0.8498443 -0.7750713 2.7327111 external PRESSURE = -10.7985728 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 13.403385510 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-.177E+01 0.486E+01 -.716E-03 -.180E-03 -.204E-03 ----------------------------------------------------------------------------------------------- 0.901E+01 0.580E+01 0.605E+02 -.474E-12 0.109E-11 -.529E-12 -.900E+01 -.580E+01 -.605E+02 -.117E-01 -.105E-01 -.136E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.58149 5.94813 11.88070 0.013527 0.007067 0.007863 0.28295 6.64020 12.47539 -0.016122 -0.008725 -0.005480 0.37861 7.91146 11.89139 -0.008072 -0.003559 -0.006058 12.77072 8.02959 10.85872 0.000147 -0.005167 0.003541 1.30870 8.85013 12.32238 0.002487 -0.007936 0.003756 2.12172 8.43215 13.36906 0.016432 0.007875 0.017798 2.04031 7.15096 0.46284 0.012284 0.006729 0.015061 1.12364 6.20409 0.02337 -0.008465 -0.000758 -0.004384 2.89308 7.11763 1.67870 -0.013091 0.029323 -0.026907 3.02335 9.25910 0.73670 -0.015551 -0.020342 -0.015386 3.65492 9.01308 3.10738 -0.013688 -0.021406 -0.024162 4.59159 10.03352 3.25358 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----------------------------------------------------------------------------------- total drift: -0.005608 -0.015699 0.019027 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4264894964 eV energy without entropy= -1428.4734638943 energy(sigma->0) = -1428.44214763 d Force = 0.5335607E-04[-0.300E-05, 0.110E-03] d Energy = 0.4447757E-04 0.888E-05 d Force =-0.8271387E+00[-0.827E+00,-0.827E+00] d Ewald =-0.8271389E+00 0.221E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2064845E-03 (-0.6518191E-02) number of electron 692.0000015 magnetization augmentation part 29.5155812 magnetization free energy = -0.142842670538E+04 energy without entropy= -0.142847372548E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1130842E-03 (-0.1413261E-03) number of electron 692.0000015 magnetization augmentation part 29.5155038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9183 0.9183 free energy = -0.142842681846E+04 energy without entropy= -0.142847386849E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 3) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.9449752E-05 (-0.3016161E-05) number of electron 692.0000015 magnetization augmentation part 29.5155038 magnetization free energy = -0.142842680901E+04 energy without entropy= -0.142847385249E+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 -57.1044 2 -55.1910 3 -55.2093 4 -57.1268 5 -55.0481 6 -55.2574 7 -55.2730 8 -55.1584 9 -57.1999 10 -57.2204 11 -55.3215 12 -54.4000 13 -54.2842 14 -55.8350 15 -54.3393 16 -54.4530 17 -55.6431 18 -54.2227 19 -54.3193 20 -55.3592 21 -54.3758 22 -54.2095 23 -57.3757 24 -55.4882 25 -55.4850 26 -57.4249 27 -55.3897 28 -55.4967 29 -55.4608 30 -55.3084 31 -57.3536 32 -57.4021 33 -55.2712 34 -54.0743 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.58126 5.94802 11.88093 0.009104 -0.001068 0.007940 0.28273 6.63994 12.47563 -0.016492 -0.008549 -0.004929 0.37848 7.91106 11.89152 -0.003259 0.000835 -0.002883 12.77062 8.02919 10.85893 -0.000246 -0.004802 0.002542 1.30874 8.84971 12.32244 0.001346 -0.006057 0.001827 2.12175 8.43187 13.36922 0.013282 0.003626 0.016078 2.04022 7.15072 0.46317 0.006213 0.006138 0.009150 1.12334 6.20386 0.02365 -0.004188 -0.000017 0.000546 2.89289 7.11759 1.67888 -0.008521 0.013590 -0.010644 3.02337 9.25867 0.73680 -0.013063 -0.013853 -0.015444 3.65472 9.01300 3.10732 -0.009702 -0.013425 -0.009139 4.59158 10.03349 3.25360 0.002743 0.007381 0.008866 4.67334 10.74413 4.45218 0.013873 0.014649 0.005099 3.81349 10.41221 5.49732 0.004406 0.002568 0.001451 2.87921 9.37821 5.35715 -0.012058 0.000104 0.027098 2.79974 8.67908 4.16687 0.000165 0.010050 0.014552 4.46320 12.20414 7.02294 -0.002712 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0.000620 4.02788 6.72646 7.16853 -0.001535 -0.000652 -0.001971 3.16027 8.43370 8.94670 0.013416 0.013027 0.002965 5.11747 9.69704 9.05145 -0.013900 -0.000156 0.003580 3.05724 10.71884 10.02693 0.000214 -0.015637 -0.007423 1.69554 10.87572 9.74702 0.011334 0.001195 0.003528 1.02854 12.04487 10.09968 -0.012157 -0.001442 -0.003990 1.73356 13.11963 10.64769 -0.002059 0.015098 0.001870 3.06064 12.92030 11.04119 -0.007692 -0.000238 -0.000853 3.71583 11.72274 10.75738 0.002149 -0.010264 0.002900 1.50276 3.63487 10.04646 0.012185 -0.000091 -0.000286 0.10320 3.05983 10.21199 0.003812 0.001641 -0.006214 12.57407 3.57940 9.22653 -0.003057 -0.001870 0.002325 12.96815 4.27553 8.13539 0.002112 0.000541 0.001539 0.90529 4.49527 7.84724 -0.004663 -0.003960 -0.003061 1.86538 4.16045 8.73912 -0.006264 -0.008210 0.001928 11.07472 5.82778 7.92315 -0.009325 0.003302 -0.001551 10.86456 6.95053 7.00619 -0.001820 0.000578 0.007642 11.50680 6.66420 5.79252 -0.007456 0.007685 0.001448 12.29419 5.42020 5.97979 0.006213 -0.007440 0.002435 11.38098 7.49094 4.67883 -0.002499 0.005922 -0.004916 10.62585 8.63873 4.89787 0.003154 -0.006351 -0.009917 10.10604 8.97034 6.15096 0.002767 -0.003529 0.007140 10.18348 8.13320 7.25089 -0.000641 -0.004693 0.002741 9.33222 10.21952 6.03115 -0.006905 0.010391 -0.012695 10.09554 9.62679 3.92256 -0.004976 0.009039 0.011296 8.61042 11.65272 4.15061 -0.000746 -0.011818 0.000673 7.81382 11.53650 3.00743 0.008437 0.001306 0.011159 7.01901 12.60648 2.59648 0.002495 -0.002070 0.005758 7.02349 0.39122 3.34159 0.000197 0.004765 -0.002832 7.86157 0.51863 4.45470 -0.013685 -0.007300 -0.020569 8.65641 12.86303 4.85385 0.005203 -0.002459 0.001886 5.57590 1.74311 1.94076 0.010451 -0.009852 -0.002547 4.38699 2.47013 2.04452 0.006558 0.003042 0.005906 3.74004 2.87006 0.87844 0.008901 -0.004175 -0.003118 4.26021 2.53899 13.09457 -0.006069 0.000827 -0.012387 5.44690 1.81068 13.01480 -0.005604 -0.000824 0.006246 6.12498 1.41948 0.69780 0.003873 -0.000318 -0.000910 12.04703 6.84078 10.96180 0.000833 -0.005058 0.004799 3.39900 8.43437 1.83336 0.005831 -0.004279 0.005017 6.19652 2.14224 8.83868 0.002367 -0.014014 -0.004742 8.40178 7.42694 12.37798 0.004471 0.011464 -0.005873 13.40790 12.94991 4.39488 0.001819 -0.004634 -0.001211 12.28403 1.04945 10.90147 0.020945 0.006948 -0.013085 6.70475 5.60072 4.87623 -0.039214 -0.028886 0.001593 3.76216 9.59731 9.49101 -0.003482 0.008805 0.003144 12.04259 4.99311 7.32854 0.013945 -0.005367 -0.012453 9.30684 10.53606 4.66976 0.004546 -0.004160 -0.011657 3.77610 11.03514 6.72037 -0.012336 -0.025928 -0.026597 12.14964 4.82931 12.12912 -0.003597 0.003640 0.000564 12.53638 8.93020 10.06564 0.002902 -0.003714 0.004836 3.08983 6.18822 2.44634 -0.003846 -0.004683 0.014049 3.33923 10.42886 0.59237 0.005802 0.007757 0.002739 12.28684 11.43102 12.63118 -0.003369 -0.009471 0.010915 7.74011 1.02891 10.21629 0.001312 -0.012554 0.005850 4.82074 3.82118 7.96731 0.005043 0.001746 0.005806 9.75031 5.72686 13.30526 -0.009900 0.000708 -0.010132 6.49158 8.41087 11.41210 0.010240 -0.003902 -0.005479 10.93954 2.75595 2.61683 -0.004992 0.001605 -0.002280 11.95194 11.22850 5.04150 -0.001660 -0.000194 -0.002141 1.53522 1.26165 4.58734 0.001231 -0.006330 0.006868 10.33857 13.27213 10.29032 -0.003824 -0.001504 -0.003864 2.27008 3.72000 11.01197 -0.002559 -0.000276 -0.013459 1.23560 1.00560 10.85178 -0.009286 -0.007376 -0.011426 4.69591 4.39330 5.09506 0.010623 0.011300 -0.000814 8.16687 7.41162 4.86300 -0.003873 0.005044 0.001905 2.02417 8.02839 9.16352 -0.005365 -0.002624 -0.004086 5.92774 10.53950 9.39013 0.000857 0.005486 -0.001736 6.19852 1.46402 3.14457 -0.001205 0.001913 -0.003936 10.52498 5.62425 9.00442 -0.001719 0.000634 -0.002768 13.04260 4.85490 5.20191 -0.006039 0.002796 -0.000071 8.77898 10.83642 6.93843 -0.003337 0.000464 0.008268 10.23916 9.65200 2.71517 -0.000011 -0.004279 0.003334 1.35453 9.85564 11.91183 0.003129 0.002089 0.001629 1.02200 5.22088 0.48346 -0.003940 -0.009364 0.005127 5.23381 10.30084 2.41766 0.003777 0.002252 -0.008900 5.38593 11.56113 4.55202 -0.004700 -0.008887 -0.003966 2.19668 9.16286 6.18017 0.004225 0.003957 -0.006690 2.05574 7.89202 4.04735 -0.005174 0.001263 -0.001277 6.49147 11.49565 6.69879 0.002750 -0.002820 -0.002156 7.52269 0.07915 7.70957 -0.009039 -0.006666 0.001572 3.61976 1.72669 8.51347 0.004399 -0.013429 0.001789 2.58284 13.08380 7.51373 -0.002010 0.000318 -0.000527 5.38485 6.18644 9.68380 0.015899 -0.000536 0.005932 8.92046 3.28174 11.89169 -0.010893 0.006499 -0.003315 10.28427 7.67984 0.79286 -0.002080 0.006923 0.001863 12.04262 9.40264 0.85122 0.005892 -0.000531 0.005840 10.18548 11.43550 11.01470 0.006454 0.009676 -0.010365 8.43506 9.70346 10.92033 -0.005913 0.002080 -0.007828 1.27887 11.79368 0.10363 0.004481 -0.001265 -0.002091 1.83568 12.47500 2.42767 0.008109 -0.002907 0.001767 11.09974 13.00880 3.24337 0.005984 -0.001374 -0.003437 10.54586 12.22930 0.96678 0.000143 0.000455 -0.001308 1.50264 1.81465 7.61857 -0.001983 -0.003095 -0.000600 10.91965 12.17575 7.69457 -0.000266 0.000696 -0.000095 9.81000 1.09851 11.94233 0.001068 -0.002165 -0.001034 9.16775 1.86710 0.71837 0.003979 -0.000035 -0.005155 13.29113 2.66333 1.64599 -0.000013 0.002495 0.002914 0.48896 1.84186 12.88675 0.008337 0.000382 -0.000761 8.97196 4.03826 1.17668 0.000750 -0.002575 -0.001797 7.04676 5.20884 2.21386 0.003452 -0.005890 -0.001276 8.48848 4.12836 6.11778 -0.001699 0.001085 0.001475 10.40006 2.89946 5.07148 0.001057 0.001049 0.001228 7.25496 9.05410 7.21765 -0.002523 0.005853 0.000657 3.13089 6.11158 7.14814 0.005066 -0.002631 -0.004666 1.12173 10.07619 9.28558 -0.002174 0.004917 -0.002646 13.43097 12.07236 9.93470 -0.008352 0.002462 -0.001610 3.58823 0.31671 11.56085 0.004241 0.007989 0.005389 4.75357 11.59807 11.05426 -0.002494 0.000469 0.001896 13.24803 3.35887 11.22329 0.003076 0.001210 0.003303 11.51834 3.41679 9.43845 0.002586 -0.001171 -0.000704 1.17399 4.96116 6.89894 -0.002805 -0.001694 -0.007514 2.91757 4.37277 8.55419 0.002360 -0.002936 -0.008470 11.81209 7.24257 3.70828 -0.003822 -0.001991 0.004993 9.73532 8.37774 8.21426 -0.000404 -0.001026 -0.000003 7.79238 10.59632 2.45649 -0.003496 0.009110 0.002270 6.36341 12.48984 1.73547 -0.009146 0.002311 -0.010875 7.84567 1.45495 5.00729 0.001383 0.013375 0.009648 9.28750 12.95767 5.73488 0.005576 0.000636 0.008969 4.00355 2.72700 3.03284 0.000977 -0.000126 0.006285 2.82102 3.45278 0.95432 -0.005478 0.004333 0.003069 5.86223 1.52693 12.04774 -0.003759 -0.004693 0.001093 7.06366 0.87182 0.62087 -0.011856 0.004271 0.002971 11.26677 6.58777 10.34712 -0.002528 -0.001864 -0.001975 3.73591 2.85391 12.19427 0.003992 -0.002650 0.008116 ----------------------------------------------------------------------------------- total drift: -0.016313 -0.020277 0.023245 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4268090102 eV energy without entropy= -1428.4738524922 energy(sigma->0) = -1428.44249017 d Force = 0.3200904E-03[ 0.270E-03, 0.370E-03] d Energy = 0.3195138E-03 0.577E-06 d Force = 0.7016884E+00[ 0.702E+00, 0.702E+00] d Ewald = 0.7016884E+00 0.637E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000320 1 .order -0.000320 -0.000370 -0.000270 (g-gl).g = 0.208E-02 g.g = 0.250E-02 gl.gl = 0.167E-02 g(Force) = 0.250E-02 g(Stress)= 0.000E+00 ortho = 0.160E-04 gamma = 1.24084 trial = 0.14679 opt step = 0.54199 (harmonic = 0.54199) maximal distance =0.00281609 next E = -1428.427173 (d E = -0.00068) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3388369E-03 (-0.4648897E-01) number of electron 692.0000017 magnetization augmentation part 29.5151791 magnetization free energy = -0.142842647962E+04 energy without entropy= -0.142847370655E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.7405905E-03 (-0.9590266E-03) number of electron 692.0000017 magnetization augmentation part 29.5149546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9904 0.9904 free energy = -0.142842722021E+04 energy without entropy= -0.142847454942E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.5712103E-04 (-0.2449930E-04) number of electron 692.0000017 magnetization augmentation part 29.5151161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5020 0.9631 2.0409 free energy = -0.142842716309E+04 energy without entropy= -0.142847451343E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1804452E-05 (-0.1281748E-04) number of electron 692.0000017 magnetization augmentation part 29.5151334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4178 2.3113 0.9711 0.9711 free energy = -0.142842716490E+04 energy without entropy= -0.142847453840E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 5) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.3899040E-06 (-0.2116048E-05) number of electron 692.0000017 magnetization augmentation part 29.5151334 magnetization free energy = -0.142842716451E+04 energy without entropy= -0.142847459489E+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 -57.1035 2 -55.1915 3 -55.2099 4 -57.1263 5 -55.0496 6 -55.2583 7 -55.2741 8 -55.1592 9 -57.1983 10 -57.2208 11 -55.3201 12 -54.3987 13 -54.2819 14 -55.8334 15 -54.3365 16 -54.4513 17 -55.6436 18 -54.2234 19 -54.3196 20 -55.3599 21 -54.3764 22 -54.2105 23 -57.3746 24 -55.4872 25 -55.4841 26 -57.4250 27 -55.3880 28 -55.4954 29 -55.4601 30 -55.3069 31 -57.3538 32 -57.4015 33 -55.2715 34 -54.0748 35 -54.0289 36 -55.3905 37 -53.8417 38 -54.1045 39 -55.5319 40 -54.1007 41 -54.2682 42 -55.2163 43 -54.2279 44 -54.0840 45 -57.2679 46 -55.2919 47 -55.3718 48 -57.2572 49 -55.2377 50 -55.4472 51 -55.2136 52 -55.1604 53 -56.9055 54 -57.4616 55 -55.3312 56 -54.1582 57 -54.2492 58 -55.6540 59 -54.1356 60 -54.2307 61 -55.9357 62 -54.3383 63 -54.5165 64 -55.3593 65 -54.6259 66 -54.4699 67 -57.1759 68 -55.3485 69 -55.3509 70 -57.2405 71 -55.1947 72 -55.2972 73 -55.3408 74 -55.2715 75 -57.2823 76 -57.1306 77 -55.2660 78 -54.1328 79 -54.1854 80 -55.7129 81 -54.0953 82 -54.1476 83 -56.4191 84 -54.9914 85 -54.9785 86 -56.0028 87 -55.1495 88 -54.5901 89 -57.8290 90 -55.5588 91 -55.5680 92 -57.6823 93 -55.3751 94 -55.4019 95 -55.3816 96 -55.3608 97 -57.3055 98 -57.2521 99 -55.3994 100 -54.4982 101 -54.3815 102 -55.8127 103 -54.2624 104 -54.4739 105 -55.4111 106 -53.7373 107 -53.8028 108 -53.6028 109 -53.9317 110 -54.0011 111 -70.2297 112 -70.5759 113 -70.8605 114 -70.8164 115 -70.6479 116 -70.5316 117 -70.5522 118 -70.6492 119 -71.1478 120 -70.7561 121 -77.2315 122 -75.7966 123 -75.7708 124 -75.9001 125 -75.9590 126 -76.8210 127 -76.0486 128 -76.1470 129 -76.1003 130 -76.1072 131 -77.2545 132 -76.0476 133 -75.8935 134 -75.4892 135 -75.7274 136 -77.1655 137 -75.8090 138 -75.9802 139 -75.9708 140 -75.8408 141 -77.0770 142 -76.6554 143 -76.4085 144 -76.0197 145 -75.9440 146 -37.9089 147 -38.0697 148 -37.5850 149 -37.5953 150 -37.7192 151 -37.7307 152 -37.4514 153 -37.4674 154 -37.7205 155 -37.6173 156 -38.3658 157 -38.1690 158 -37.2348 159 -37.3662 160 -36.9261 161 -37.2469 162 -37.2935 163 -37.3815 164 -37.5336 165 -37.3955 166 -38.2487 167 -38.0763 168 -37.1946 169 -37.6766 170 -37.3735 171 -37.3981 172 -37.5780 173 -37.6786 174 -37.9938 175 -37.8305 176 -38.1408 177 -38.2302 178 -37.2368 179 -37.6404 180 -37.3347 181 -37.1611 182 -37.8309 183 -38.0675 184 -38.1487 185 -37.7142 186 -38.2902 187 -38.3274 188 -37.6600 189 -37.6950 190 -37.5558 191 -37.7734 192 -36.8259 193 -37.0020 194 -37.2877 195 -37.5269 196 -39.8088 197 -36.7682 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 -22.9497 2.00000 2 -22.6506 2.00000 3 -22.6293 2.00000 4 -22.5823 2.00000 5 -22.5720 2.00000 6 -22.5299 2.00000 7 -22.5075 2.00000 8 -22.4895 2.00000 9 -22.4258 2.00000 10 -22.3974 2.00000 11 -22.3591 2.00000 12 -22.3539 2.00000 13 -22.3067 2.00000 14 -22.2407 2.00000 15 -22.1808 2.00000 16 -22.0546 2.00000 17 -22.0401 2.00000 18 -21.9300 2.00000 19 -21.8822 2.00000 20 -21.8485 2.00000 21 -21.8358 2.00000 22 -21.8165 2.00000 23 -21.7579 2.00000 24 -21.6948 2.00000 25 -21.4653 2.00000 26 -20.2420 2.00000 27 -19.9083 2.00000 28 -19.8407 2.00000 29 -19.8323 2.00000 30 -19.7322 2.00000 31 -19.6945 2.00000 32 -19.6915 2.00000 33 -19.6599 2.00000 34 -19.6132 2.00000 35 -19.3392 2.00000 36 -18.1272 2.00000 37 -18.0571 2.00000 38 -17.9300 2.00000 39 -17.8955 2.00000 40 -17.7065 2.00000 41 -17.2443 2.00000 42 -17.0886 2.00000 43 -17.0726 2.00000 44 -16.9313 2.00000 45 -16.8578 2.00000 46 -16.8007 2.00000 47 -16.7240 2.00000 48 -16.6450 2.00000 49 -16.5473 2.00000 50 -16.3529 2.00000 51 -15.9790 2.00000 52 -15.9079 2.00000 53 -15.8167 2.00000 54 -15.7072 2.00000 55 -15.5790 2.00000 56 -15.3200 2.00000 57 -15.2383 2.00000 58 -15.2084 2.00000 59 -15.0359 2.00000 60 -14.9621 2.00000 61 -14.9468 2.00000 62 -14.7367 2.00000 63 -14.7047 2.00000 64 -14.6758 2.00000 65 -14.3782 2.00000 66 -14.2907 2.00000 67 -14.2480 2.00000 68 -14.1825 2.00000 69 -14.1510 2.00000 70 -14.1307 2.00000 71 -14.0432 2.00000 72 -13.9837 2.00000 73 -13.9408 2.00000 74 -13.9309 2.00000 75 -13.8805 2.00000 76 -13.8200 2.00000 77 -13.6643 2.00000 78 -13.5926 2.00000 79 -13.4450 2.00000 80 -13.3340 2.00000 81 -12.9971 2.00000 82 -12.8739 2.00000 83 -12.8469 2.00000 84 -12.7427 2.00000 85 -12.6131 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0.026966 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4271645071 eV energy without entropy= -1428.4745948856 energy(sigma->0) = -1428.44297463 d Force = 0.3408472E-03[-0.451E-04, 0.727E-03] d Energy = 0.3554969E-03-0.146E-04 d Force = 0.1890085E+01[ 0.189E+01, 0.189E+01] d Ewald = 0.1890085E+01 0.549E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1920163E-03 (-0.1166131E-01) number of electron 692.0000018 magnetization augmentation part 29.5151255 magnetization free energy = -0.142842735691E+04 energy without entropy= -0.142847479660E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 2) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.1940018E-03 (-0.2434116E-03) number of electron 692.0000018 magnetization augmentation part 29.5152080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9465 0.9465 free energy = -0.142842755092E+04 energy without entropy= -0.142847502271E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1453886E-04 (-0.5910017E-05) number of electron 692.0000018 magnetization augmentation part 29.5152346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4801 0.9369 2.0234 free energy = -0.142842753638E+04 energy without entropy= -0.142847501639E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.3724563E-06 (-0.3595240E-05) number of electron 692.0000018 magnetization augmentation part 29.5152346 magnetization free energy = -0.142842753675E+04 energy without entropy= -0.142847500763E+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 -55.1913 3 -55.2094 4 -57.1257 5 -55.0496 6 -55.2579 7 -55.2734 8 -55.1590 9 -57.1975 10 -57.2200 11 -55.3192 12 -54.3983 13 -54.2810 14 -55.8323 15 -54.3354 16 -54.4507 17 -55.6433 18 -54.2234 19 -54.3190 20 -55.3593 21 -54.3760 22 -54.2103 23 -57.3742 24 -55.4875 25 -55.4840 26 -57.4240 27 -55.3879 28 -55.4958 29 -55.4600 30 -55.3068 31 -57.3541 32 -57.4021 33 -55.2720 34 -54.0751 35 -54.0293 36 -55.3916 37 -53.8423 38 -54.1051 39 -55.5326 40 -54.1010 41 -54.2685 42 -55.2167 43 -54.2281 44 -54.0844 45 -57.2683 46 -55.2926 47 -55.3722 48 -57.2576 49 -55.2381 50 -55.4476 51 -55.2142 52 -55.1611 53 -56.9066 54 -57.4617 55 -55.3321 56 -54.1587 57 -54.2497 58 -55.6549 59 -54.1363 60 -54.2314 61 -55.9361 62 -54.3384 63 -54.5163 64 -55.3593 65 -54.6260 66 -54.4701 67 -57.1750 68 -55.3480 69 -55.3506 70 -57.2414 71 -55.1947 72 -55.2970 73 -55.3402 74 -55.2708 75 -57.2820 76 -57.1300 77 -55.2658 78 -54.1328 79 -54.1855 80 -55.7130 81 -54.0954 82 -54.1477 83 -56.4189 84 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-71.13813 -2936.84077 -183.78767 2253.09462 1118.99809 Hartree 5945.40402 9553.92114 6529.81691 -320.71323 1151.01377 207.03184 E(xc) -2772.84277 -2775.01057 -2772.31574 1.07693 5.77525 4.88727 Local -10718.94280-18218.43649-12286.37604 533.37333 -3332.92560 -1246.04198 n-local -1260.13282 -1258.90241 -1258.55816 -8.21262 -0.08124 -5.09107 augment 137.02205 139.31347 140.78796 -0.41726 2.29580 0.21041 Kinetic 11610.60789 11711.77645 11661.53405 -20.06181 -80.44064 -75.84572 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.7681246 -13.6590003 -17.1342443 1.2576693 -1.2680397 4.1488343 in kB -12.3632911 -8.9977129 -11.2869908 0.8284755 -0.8353069 2.7329980 external PRESSURE = -10.8826649 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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-.365E+02 0.555E+01 0.184E+01 0.435E+01 -.544E-04 -.157E-03 0.178E-03 0.921E+01 -.174E+02 0.176E+02 -.121E+02 0.192E+02 -.224E+02 0.294E+01 -.177E+01 0.486E+01 0.256E-03 -.241E-03 0.426E-03 ----------------------------------------------------------------------------------------------- 0.915E+01 0.597E+01 0.604E+02 -.664E-12 0.746E-13 -.391E-13 -.913E+01 -.596E+01 -.604E+02 -.273E-01 -.241E-01 0.604E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.58036 5.94738 11.88192 -0.002209 -0.014914 0.002561 0.28174 6.63880 12.47655 -0.004760 -0.005250 0.002711 0.37802 7.90955 11.89205 0.007413 0.008869 0.004246 12.77020 8.02758 10.85975 -0.000040 -0.001892 -0.003500 1.30888 8.84802 12.32266 0.000741 0.002871 0.000456 2.12191 8.43068 13.36997 -0.005279 -0.007213 -0.001354 2.03978 7.14979 0.46444 -0.011070 -0.001133 -0.008053 1.12224 6.20296 0.02485 0.005044 0.001153 0.007742 2.89212 7.11718 1.67986 -0.002161 -0.016716 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9.40317 0.85258 -0.007382 0.000746 -0.006517 10.18855 11.43576 11.01288 0.007089 -0.001769 0.001807 8.43760 9.70424 10.91832 -0.001100 0.001414 -0.002179 1.28080 11.79365 0.10347 0.007423 -0.002546 -0.003485 1.83782 12.47466 2.42745 0.003992 -0.002108 0.002030 11.10166 13.00914 3.24296 0.008113 -0.001708 -0.006566 10.54791 12.22996 0.96618 0.005211 0.000508 0.000392 1.50408 1.81357 7.61896 0.003272 0.002436 -0.001900 10.91969 12.17684 7.69364 0.000018 0.001363 -0.001197 9.81075 1.09805 11.94210 0.002861 -0.000794 0.001530 9.16796 1.86639 0.71801 0.000213 -0.001080 -0.004116 13.29135 2.66367 1.64620 -0.000823 0.002302 0.003608 0.48959 1.84226 12.88714 0.003844 0.000044 -0.000214 8.97146 4.03748 1.17590 0.002766 -0.003657 -0.004612 7.04600 5.20801 2.21282 0.004947 -0.007731 -0.002252 8.48787 4.12952 6.11715 -0.002356 0.001083 0.004532 10.39974 2.90074 5.07165 0.003669 -0.001424 0.003448 7.25370 9.05379 7.21668 -0.002250 0.005963 0.000179 3.13049 6.11111 7.14739 -0.007892 -0.010962 -0.005466 1.12071 10.07626 9.28498 0.000533 0.004501 -0.001963 13.43039 12.07265 9.93401 -0.004733 0.001881 -0.001462 3.58853 0.31528 11.56224 -0.002259 0.003569 0.000298 4.75255 11.59663 11.05565 0.001657 -0.001435 0.002740 13.24872 3.35919 11.22296 0.011374 -0.002168 -0.017157 11.51877 3.41716 9.43885 -0.008198 -0.002545 0.001724 1.17346 4.95957 6.89669 -0.005979 -0.005999 0.000648 2.91759 4.37067 8.55112 -0.003530 -0.004408 -0.006647 11.81004 7.24229 3.70794 -0.001630 -0.003482 0.001656 9.73439 8.37752 8.21408 -0.001478 -0.002557 0.004142 7.79135 10.59681 2.45681 -0.001889 0.013148 0.004892 6.36266 12.49037 1.73544 0.001292 0.006443 0.003843 7.84514 1.45592 5.00742 0.001858 0.006069 0.005027 9.28688 12.95881 5.73564 0.005644 -0.001264 0.007941 4.00503 2.72841 3.03370 -0.000412 0.000084 0.001514 2.82119 3.45360 0.95544 -0.004642 0.003588 0.000274 5.86088 1.52573 12.04771 -0.008076 -0.002242 0.008231 7.06313 0.87125 0.62075 -0.012619 0.005036 0.001840 11.26588 6.58671 10.34731 0.004920 -0.000494 0.003724 3.73480 2.85307 12.19523 -0.003094 0.001935 -0.005342 ----------------------------------------------------------------------------------- total drift: -0.005170 -0.010471 0.033437 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4275367486 eV energy without entropy= -1428.4750076307 energy(sigma->0) = -1428.44336038 d Force = 0.3407867E-03[ 0.256E-03, 0.426E-03] d Energy = 0.3722416E-03-0.315E-04 d Force = 0.5522251E+00[ 0.552E+00, 0.552E+00] d Ewald = 0.5522254E+00-0.309E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000372 1 .order -0.000341 -0.000426 -0.000256 (g-gl).g = 0.273E-02 g.g = 0.252E-02 gl.gl = 0.250E-02 g(Force) = 0.252E-02 g(Stress)= 0.000E+00 ortho =-0.114E-03 gamma = 1.09221 trial = 0.17753 opt step = 0.44549 (harmonic = 0.44549) maximal distance =0.00263665 next E = -1428.427698 (d E = -0.00053) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1182720E-03 (-0.2657391E-01) number of electron 692.0000018 magnetization augmentation part 29.5152242 magnetization free energy = -0.142842741810E+04 energy without entropy= -0.142847490872E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 2) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.4381198E-03 (-0.5561522E-03) number of electron 692.0000018 magnetization augmentation part 29.5153613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9342 0.9342 free energy = -0.142842785622E+04 energy without entropy= -0.142847536640E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 3) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) : 0.3430892E-04 (-0.1380149E-04) number of electron 692.0000018 magnetization augmentation part 29.5154106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 0.9370 1.9985 free energy = -0.142842782192E+04 energy without entropy= -0.142847533906E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 4) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1107692E-05 (-0.8813007E-05) number of electron 692.0000018 magnetization augmentation part 29.5154106 magnetization free energy = -0.142842782302E+04 energy without entropy= -0.142847529156E+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 -57.1025 2 -55.1911 3 -55.2090 4 -57.1248 5 -55.0499 6 -55.2578 7 -55.2728 8 -55.1589 9 -57.1968 10 -57.2192 11 -55.3185 12 -54.3981 13 -54.2801 14 -55.8316 15 -54.3343 16 -54.4503 17 -55.6435 18 -54.2239 19 -54.3187 20 -55.3592 21 -54.3761 22 -54.2106 23 -57.3740 24 -55.4878 25 -55.4839 26 -57.4227 27 -55.3875 28 -55.4961 29 -55.4598 30 -55.3066 31 -57.3542 32 -57.4027 33 -55.2726 34 -54.0753 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.57989 5.94687 11.88247 -0.001647 -0.001984 -0.004259 0.28110 6.63816 12.47697 0.012275 0.001044 0.013607 0.37788 7.90893 11.89234 0.002790 -0.000509 0.006240 12.76998 8.02675 10.86013 0.001118 0.001464 -0.005687 1.30892 8.84718 12.32273 0.007672 0.006440 0.007115 2.12203 8.43003 13.37044 -0.020283 -0.007566 -0.020010 2.03948 7.14936 0.46500 -0.012770 -0.007284 -0.006662 1.12178 6.20253 0.02554 -0.002271 -0.001892 0.002416 2.89175 7.11673 1.68060 -0.008820 0.000750 -0.004269 3.02334 9.25616 0.73706 0.007187 0.016802 -0.000910 3.65358 9.01266 3.10775 0.006747 0.011581 0.029734 4.59141 10.03319 3.25384 -0.000482 -0.005508 -0.004886 4.67420 10.74460 4.45206 -0.016882 -0.019837 -0.003944 3.81371 10.41319 5.49703 -0.001716 -0.005984 -0.005615 2.87824 9.37969 5.35828 0.019373 0.008443 -0.016518 2.79849 8.68018 4.16815 -0.007653 -0.001235 0.004848 4.46342 12.20558 7.02376 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5.42033 5.97904 0.007702 -0.007219 -0.004771 11.37857 7.49068 4.67825 0.002333 0.005684 0.004639 10.62452 8.63868 4.89800 -0.013659 0.018351 -0.003808 10.10494 8.97026 6.15149 -0.005882 0.012289 -0.010253 10.18195 8.13248 7.25097 -0.004349 0.016950 -0.004051 9.33124 10.22055 6.03147 0.013770 -0.021741 -0.015414 10.09458 9.62791 3.92306 0.003322 -0.005761 0.000727 8.60956 11.65391 4.15106 0.012066 -0.007446 0.009893 7.81315 11.53760 3.00789 -0.001226 0.003455 0.002636 7.01853 12.60783 2.59669 -0.004083 -0.014094 -0.007825 7.02361 0.39258 3.34182 -0.011210 -0.004443 -0.023426 7.86109 0.51974 4.45459 0.006366 0.008187 0.017745 8.65589 12.86429 4.85471 -0.000065 -0.007608 -0.009762 5.57645 1.74399 1.94083 -0.003575 -0.005137 0.001397 4.38759 2.47154 2.04524 0.018020 -0.003128 0.000357 3.74008 2.87076 0.87914 -0.002421 0.001319 0.012872 4.25891 2.53852 13.09514 0.009929 -0.006942 0.007788 5.44539 1.80980 13.01512 0.001695 -0.005612 -0.003398 6.12442 1.41902 0.69777 -0.002526 0.006765 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-0.003321 0.002508 -0.006226 6.49395 8.41302 11.41011 -0.000075 0.002580 -0.006840 10.93902 2.75557 2.61676 -0.004917 0.001501 -0.005061 11.95231 11.22961 5.04014 0.001312 0.005243 -0.000774 1.53902 1.26027 4.58843 -0.002441 -0.005530 0.000498 10.33843 13.27303 10.28994 0.013350 0.008140 -0.007850 2.27137 3.72047 11.00855 0.009991 -0.001247 0.001642 1.23624 1.00518 10.85136 -0.015926 0.016417 -0.002617 4.69466 4.39332 5.09320 -0.008240 -0.013964 -0.003431 8.16565 7.41184 4.86131 -0.021554 -0.010681 0.006938 2.02304 8.02638 9.16300 0.002394 0.002204 -0.004331 5.92536 10.53917 9.38936 -0.003167 -0.006964 -0.005451 6.19938 1.46559 3.14449 -0.004481 0.005546 -0.005337 10.52462 5.62393 9.00381 -0.006243 -0.000159 0.006909 13.04001 4.85484 5.20022 -0.002767 0.005000 0.000220 8.77838 10.83698 6.93897 -0.009549 0.010337 0.011906 10.23867 9.65318 2.71564 -0.000688 -0.004624 0.006315 1.35516 9.85317 11.91120 0.002889 -0.011456 0.007010 1.01962 5.21933 0.48570 -0.000743 0.003852 0.001428 5.23433 10.29948 2.41752 -0.005794 -0.001724 0.000930 5.38705 11.56049 4.55111 0.009354 0.009101 0.000957 2.19597 9.16574 6.18091 -0.009116 -0.000681 0.011373 2.05374 7.89313 4.04921 0.004431 0.010548 -0.001478 6.49226 11.49661 6.69865 -0.001630 0.001670 0.001168 7.52313 0.07843 7.71228 0.004591 0.000709 0.002433 3.62003 1.72576 8.51750 0.001848 0.001095 0.006512 2.58285 13.08461 7.51490 0.001472 0.002180 0.001238 5.38816 6.18775 9.68219 -0.006820 0.013716 -0.008379 8.91825 3.28291 11.89552 0.013222 -0.012005 0.012299 10.28380 7.68182 0.79371 -0.003156 0.014154 -0.005494 12.04321 9.40344 0.85321 -0.009371 0.000883 -0.008041 10.19014 11.43591 11.01195 0.007185 -0.008475 0.008224 8.43882 9.70465 10.91727 0.005215 0.000707 0.004205 1.28184 11.79361 0.10334 0.004949 -0.001842 -0.000852 1.83895 12.47447 2.42737 0.000671 -0.001846 0.002020 11.10269 13.00930 3.24270 0.006309 -0.000947 -0.005750 10.54897 12.23029 0.96587 0.006010 0.000800 0.001297 1.50482 1.81305 7.61914 0.003000 0.002756 -0.001909 10.91974 12.17741 7.69317 -0.003376 -0.000668 -0.000613 9.81115 1.09782 11.94200 0.000950 -0.001155 0.001153 9.16807 1.86603 0.71780 -0.000365 -0.001501 -0.003796 13.29148 2.66386 1.64636 -0.005473 0.000078 -0.000790 0.48997 1.84246 12.88733 -0.000898 0.000069 0.000520 8.97125 4.03707 1.17545 0.002119 -0.003812 -0.000331 7.04568 5.20752 2.21229 0.003090 -0.006831 -0.004063 8.48755 4.13010 6.11686 -0.002958 0.001145 0.006518 10.39963 2.90136 5.07178 0.000587 0.000454 0.000580 7.25304 9.05369 7.21621 -0.001037 0.005858 -0.000803 3.13023 6.11079 7.14696 -0.009232 -0.011271 -0.005339 1.12019 10.07631 9.28465 0.004589 0.008404 0.000777 13.43006 12.07282 9.93365 -0.003980 0.001199 -0.001640 3.58869 0.31463 11.56296 -0.007645 -0.002117 -0.004206 4.75206 11.59590 11.05637 0.001773 -0.002211 0.002725 13.24917 3.35933 11.22263 0.011525 -0.001729 -0.014737 11.51892 3.41732 9.43906 -0.009114 -0.002497 0.001763 1.17315 4.95873 6.89556 -0.006876 -0.007484 0.003339 2.91757 4.36960 8.54953 -0.005332 -0.005090 -0.005874 11.80899 7.24212 3.70781 0.000883 -0.004409 -0.004233 9.73392 8.37740 8.21400 -0.003669 -0.002295 0.009690 7.79081 10.59716 2.45701 -0.000351 0.015134 0.007234 6.36229 12.49069 1.73544 0.003917 0.006252 0.006751 7.84490 1.45651 5.00757 0.001806 -0.002864 -0.000791 9.28664 12.95938 5.73611 0.003141 -0.002256 0.003609 4.00576 2.72911 3.03414 -0.000777 0.000335 0.000308 2.82121 3.45406 0.95601 0.000519 0.000199 -0.001140 5.86014 1.52511 12.04776 -0.008614 -0.002046 0.009360 7.06274 0.87103 0.62071 -0.008205 0.002769 0.000552 11.26544 6.58617 10.34741 0.009964 0.000540 0.008037 3.73425 2.85265 12.19572 -0.008237 0.004993 -0.014670 ----------------------------------------------------------------------------------- total drift: -0.004354 -0.007602 0.031159 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4278230228 eV energy without entropy= -1428.4752915595 energy(sigma->0) = -1428.44364587 d Force = 0.1999230E-03[ 0.135E-04, 0.386E-03] d Energy = 0.2862741E-03-0.864E-04 d Force = 0.8344880E+00[ 0.835E+00, 0.834E+00] d Ewald = 0.8344882E+00-0.139E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2749421E-03 (-0.8171612E-02) number of electron 692.0000018 magnetization augmentation part 29.5152535 magnetization free energy = -0.142842809686E+04 energy without entropy= -0.142847547123E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1424909E-03 (-0.1815910E-03) number of electron 692.0000018 magnetization augmentation part 29.5153370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9490 0.9490 free energy = -0.142842823935E+04 energy without entropy= -0.142847562243E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 3) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1077048E-04 (-0.4802263E-05) number of electron 692.0000018 magnetization augmentation part 29.5153751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4602 0.9608 1.9595 free energy = -0.142842822858E+04 energy without entropy= -0.142847556876E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 4) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1709413E-06 (-0.2629627E-05) number of electron 692.0000018 magnetization augmentation part 29.5153751 magnetization free energy = -0.142842822875E+04 energy without entropy= -0.142847551648E+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 -57.1031 2 -55.1909 3 -55.2089 4 -57.1251 5 -55.0490 6 -55.2574 7 -55.2726 8 -55.1585 9 -57.1973 10 -57.2195 11 -55.3196 12 -54.3991 13 -54.2817 14 -55.8324 15 -54.3358 16 -54.4514 17 -55.6428 18 -54.2233 19 -54.3185 20 -55.3587 21 -54.3759 22 -54.2101 23 -57.3745 24 -55.4879 25 -55.4839 26 -57.4219 27 -55.3880 28 -55.4962 29 -55.4597 30 -55.3072 31 -57.3534 32 -57.4028 33 -55.2727 34 -54.0755 35 -54.0297 36 -55.3926 37 -53.8434 38 -54.1060 39 -55.5319 40 -54.0999 41 -54.2678 42 -55.2156 43 -54.2269 44 -54.0829 45 -57.2681 46 -55.2935 47 -55.3728 48 -57.2577 49 -55.2390 50 -55.4481 51 -55.2151 52 -55.1620 53 -56.9069 54 -57.4619 55 -55.3321 56 -54.1583 57 -54.2497 58 -55.6552 59 -54.1367 60 -54.2316 61 -55.9359 62 -54.3378 63 -54.5151 64 -55.3584 65 -54.6252 66 -54.4696 67 -57.1746 68 -55.3477 69 -55.3507 70 -57.2406 71 -55.1948 72 -55.2967 73 -55.3394 74 -55.2707 75 -57.2830 76 -57.1298 77 -55.2678 78 -54.1346 79 -54.1875 80 -55.7149 81 -54.0973 82 -54.1492 83 -56.4183 84 -54.9907 85 -54.9790 86 -56.0038 87 -55.1491 88 -54.5896 89 -57.8308 90 -55.5595 91 -55.5685 92 -57.6815 93 -55.3754 94 -55.4022 95 -55.3823 96 -55.3618 97 -57.3073 98 -57.2514 99 -55.4000 100 -54.4982 101 -54.3821 102 -55.8129 103 -54.2629 104 -54.4752 105 -55.4103 106 -53.7364 107 -53.8030 108 -53.6027 109 -53.9313 110 -54.0003 111 -70.2290 112 -70.5731 113 -70.8564 114 -70.8203 115 -70.6481 116 -70.5326 117 -70.5514 118 -70.6516 119 -71.1494 120 -70.7568 121 -77.2296 122 -75.7955 123 -75.7699 124 -75.9006 125 -75.9590 126 -76.8238 127 -76.0496 128 -76.1440 129 -76.0984 130 -76.1072 131 -77.2580 132 -76.0480 133 -75.8935 134 -75.4916 135 -75.7260 136 -77.1682 137 -75.8049 138 -75.9812 139 -75.9721 140 -75.8397 141 -77.0782 142 -76.6587 143 -76.4056 144 -76.0236 145 -75.9428 146 -37.9083 147 -38.0664 148 -37.5812 149 -37.5947 150 -37.7181 151 -37.7292 152 -37.4485 153 -37.4672 154 -37.7214 155 -37.6172 156 -38.3704 157 -38.1741 158 -37.2339 159 -37.3685 160 -36.9256 161 -37.2432 162 -37.2901 163 -37.3799 164 -37.5350 165 -37.3951 166 -38.2475 167 -38.0806 168 -37.1962 169 -37.6763 170 -37.3700 171 -37.3972 172 -37.5739 173 -37.6802 174 -37.9938 175 -37.8256 176 -38.1422 177 -38.2267 178 -37.2344 179 -37.6418 180 -37.3319 181 -37.1593 182 -37.8356 183 -38.0655 184 -38.1473 185 -37.7134 186 -38.2926 187 -38.3308 188 -37.6589 189 -37.6960 190 -37.5516 191 -37.7707 192 -36.8243 193 -36.9984 194 -37.2881 195 -37.5298 196 -39.8074 197 -36.7714 E-fermi : -0.3381 XC(G=0): -7.3939 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9516 2.00000 2 -22.6557 2.00000 3 -22.6256 2.00000 4 -22.5792 2.00000 5 -22.5781 2.00000 6 -22.5294 2.00000 7 -22.5117 2.00000 8 -22.4920 2.00000 9 -22.4244 2.00000 10 -22.3981 2.00000 11 -22.3571 2.00000 12 -22.3543 2.00000 13 -22.3099 2.00000 14 -22.2476 2.00000 15 -22.1821 2.00000 16 -22.0539 2.00000 17 -22.0381 2.00000 18 -21.9339 2.00000 19 -21.8826 2.00000 20 -21.8521 2.00000 21 -21.8376 2.00000 22 -21.8142 2.00000 23 -21.7575 2.00000 24 -21.6955 2.00000 25 -21.4618 2.00000 26 -20.2433 2.00000 27 -19.9044 2.00000 28 -19.8431 2.00000 29 -19.8345 2.00000 30 -19.7333 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10.42557 0.59152 0.004076 0.012620 0.001359 12.29052 11.43054 12.63104 0.007859 0.003291 0.004655 7.73796 1.02865 10.22172 0.005469 -0.001015 0.009663 4.82380 3.82198 7.96742 0.006924 -0.000729 0.007143 9.74990 5.72886 13.30661 -0.006501 0.005962 -0.006910 6.49436 8.41342 11.40968 0.004187 -0.002230 -0.007104 10.93883 2.75554 2.61668 -0.000552 0.000067 -0.002835 11.95238 11.22985 5.03989 -0.001135 0.001197 -0.000945 1.53964 1.25996 4.58863 0.003250 -0.002538 -0.000506 10.33855 13.27327 10.28978 0.009632 0.006930 -0.007767 2.27173 3.72054 11.00800 0.004937 -0.001482 -0.008095 1.23610 1.00534 10.85124 -0.004885 0.001461 -0.003205 4.69438 4.39317 5.09285 -0.002534 -0.003182 -0.000091 8.16524 7.41180 4.86108 -0.013442 -0.004687 0.002704 2.02295 8.02609 9.16283 -0.006268 0.000726 -0.000747 5.92493 10.53904 9.38916 0.000123 0.000065 -0.002653 6.19945 1.46594 3.14440 -0.000081 0.001709 -0.002914 10.52449 5.62389 9.00376 -0.002797 -0.001112 0.001125 13.03956 4.85487 5.19990 0.000768 0.001321 -0.002868 8.77821 10.83714 6.93913 -0.000261 -0.000611 -0.002459 10.23857 9.65331 2.71582 -0.000115 -0.003537 0.001369 1.35530 9.85261 11.91119 0.003521 -0.006629 0.005476 1.01920 5.21909 0.48611 -0.000276 0.004580 0.001745 5.23436 10.29924 2.41748 -0.007064 -0.002606 0.002039 5.38736 11.56049 4.55096 0.001400 0.000610 0.000650 2.19573 9.16622 6.18117 -0.001151 0.002382 0.002973 2.05344 7.89345 4.04950 0.002391 0.008771 -0.001199 6.49238 11.49678 6.69864 -0.004085 0.005710 0.003397 7.52327 0.07831 7.71276 0.000668 0.001291 0.002232 3.62010 1.72560 8.51826 0.003674 -0.001139 0.004913 2.58286 13.08478 7.51511 0.001695 0.001605 0.001555 5.38866 6.18814 9.68183 -0.003947 0.011018 -0.006497 8.91802 3.28297 11.89630 0.008910 -0.008491 0.009818 10.28368 7.68234 0.79379 -0.002902 0.010858 -0.002373 12.04318 9.40358 0.85344 -0.003272 0.001292 -0.002770 10.19102 11.43589 11.01158 0.007341 -0.006255 0.006529 8.43949 9.70486 10.91679 0.006045 0.000063 0.005282 1.28243 11.79357 0.10327 0.001467 -0.000514 0.002241 1.83952 12.47435 2.42735 -0.001855 -0.001875 0.001726 11.10328 13.00936 3.24250 0.003011 0.000325 -0.002915 10.54958 12.23047 0.96574 0.002728 0.000950 0.000619 1.50523 1.81282 7.61921 -0.000273 0.000052 -0.000989 10.91972 12.17769 7.69293 -0.003484 -0.000674 -0.000401 9.81137 1.09769 11.94196 -0.001922 -0.002339 -0.001110 9.16812 1.86583 0.71764 0.001730 -0.001363 -0.003734 13.29149 2.66397 1.64644 -0.008154 -0.001275 -0.003594 0.49015 1.84257 12.88743 -0.001040 -0.000006 -0.000241 8.97116 4.03681 1.17521 0.000416 -0.003424 0.005846 7.04555 5.20720 2.21198 0.000593 -0.005101 -0.005213 8.48735 4.13041 6.11679 -0.002883 0.001159 0.002020 10.39958 2.90168 5.07185 -0.003540 0.003224 -0.003262 7.25270 9.05370 7.21596 -0.000174 0.006385 -0.000888 3.12999 6.11050 7.14669 -0.004042 -0.007323 -0.004982 1.11997 10.07643 9.28449 0.003155 0.007002 0.000208 13.42985 12.07291 9.93345 0.000431 0.001433 -0.000886 3.58868 0.31428 11.56328 -0.008091 -0.002781 -0.004445 4.75183 11.59551 11.05676 -0.003179 -0.002427 0.001251 13.24952 3.35938 11.22230 0.007125 0.000604 -0.001361 11.51889 3.41737 9.43919 -0.003037 -0.001024 0.000057 1.17291 4.95822 6.89503 -0.005833 -0.006085 0.000458 2.91751 4.36900 8.54865 -0.000377 -0.004243 -0.006987 11.80847 7.24199 3.70770 0.000731 -0.003468 -0.004197 9.73365 8.37730 8.21406 -0.003933 -0.001437 0.009284 7.79053 10.59751 2.45719 0.000464 0.011689 0.006213 6.36214 12.49092 1.73552 0.001660 0.003840 0.002368 7.84480 1.45677 5.00763 0.002029 -0.002150 -0.000053 9.28655 12.95963 5.73639 -0.000379 -0.003621 -0.002065 4.00612 2.72947 3.03437 0.001150 -0.000446 -0.002038 2.82123 3.45430 0.95628 0.002382 -0.000895 -0.000880 5.85967 1.52477 12.04789 -0.006535 -0.003479 0.004813 7.06245 0.87094 0.62070 -0.004845 0.001113 -0.000056 11.26533 6.58591 10.34755 0.008099 -0.000814 0.006944 3.73388 2.85249 12.19580 -0.005184 0.003022 -0.009660 ----------------------------------------------------------------------------------- total drift: -0.008164 -0.010813 0.025352 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4282287486 eV energy without entropy= -1428.4755164808 energy(sigma->0) = -1428.44399133 d Force = 0.3635441E-03[ 0.265E-03, 0.463E-03] d Energy = 0.4057258E-03-0.422E-04 d Force = 0.2020029E+00[ 0.202E+00, 0.202E+00] d Ewald = 0.2020037E+00-0.756E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000406 1 .order -0.000364 -0.000463 -0.000265 (g-gl).g = 0.148E-02 g.g = 0.197E-02 gl.gl = 0.252E-02 g(Force) = 0.197E-02 g(Stress)= 0.000E+00 ortho = 0.502E-04 gamma = 0.58657 trial = 0.23112 opt step = 0.33860 (harmonic = 0.53985) maximal distance =0.00129287 next E = -1428.428295 (d E = -0.00047) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.8472953E-04 (-0.1768828E-02) number of electron 692.0000017 magnetization augmentation part 29.5152899 magnetization free energy = -0.142842831331E+04 energy without entropy= -0.142847550921E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.3113024E-04 (-0.3941608E-04) number of electron 692.0000017 magnetization augmentation part 29.5153291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9508 0.9508 free energy = -0.142842834444E+04 energy without entropy= -0.142847554760E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 3) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.2560359E-05 (-0.8641520E-06) number of electron 692.0000017 magnetization augmentation part 29.5153291 magnetization free energy = -0.142842834188E+04 energy without entropy= -0.142847550729E+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 -55.1911 3 -55.2088 4 -57.1246 5 -55.0488 6 -55.2574 7 -55.2728 8 -55.1590 9 -57.1975 10 -57.2196 11 -55.3205 12 -54.3998 13 -54.2826 14 -55.8330 15 -54.3370 16 -54.4523 17 -55.6432 18 -54.2232 19 -54.3185 20 -55.3588 21 -54.3760 22 -54.2100 23 -57.3749 24 -55.4878 25 -55.4837 26 -57.4218 27 -55.3877 28 -55.4960 29 -55.4596 30 -55.3071 31 -57.3532 32 -57.4029 33 -55.2727 34 -54.0754 35 -54.0299 36 -55.3925 37 -53.8436 38 -54.1059 39 -55.5317 40 -54.0999 41 -54.2680 42 -55.2153 43 -54.2261 44 -54.0820 45 -57.2676 46 -55.2936 47 -55.3729 48 -57.2580 49 -55.2392 50 -55.4483 51 -55.2154 52 -55.1618 53 -56.9066 54 -57.4622 55 -55.3319 56 -54.1579 57 -54.2492 58 -55.6550 59 -54.1363 60 -54.2313 61 -55.9359 62 -54.3376 63 -54.5151 64 -55.3584 65 -54.6247 66 -54.4691 67 -57.1745 68 -55.3480 69 -55.3508 70 -57.2403 71 -55.1945 72 -55.2966 73 -55.3395 74 -55.2710 75 -57.2842 76 -57.1300 77 -55.2686 78 -54.1354 79 -54.1883 80 -55.7154 81 -54.0979 82 -54.1496 83 -56.4177 84 -54.9906 85 -54.9787 86 -56.0038 87 -55.1491 88 -54.5900 89 -57.8307 90 -55.5593 91 -55.5683 92 -57.6818 93 -55.3752 94 -55.4021 95 -55.3824 96 -55.3619 97 -57.3070 98 -57.2515 99 -55.3996 100 -54.4977 101 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-0.016169 0.023681 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4283418770 eV energy without entropy= -1428.4755072901 energy(sigma->0) = -1428.44406368 d Force = 0.1076669E-03[ 0.923E-04, 0.123E-03] d Energy = 0.1131285E-03-0.546E-05 d Force = 0.9388216E-01[ 0.939E-01, 0.939E-01] d Ewald = 0.9388207E-01 0.913E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2426999E-04 (-0.6976979E-02) number of electron 692.0000017 magnetization augmentation part 29.5152350 magnetization free energy = -0.142842832017E+04 energy without entropy= -0.142847531563E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1143150E-03 (-0.1494324E-03) number of electron 692.0000017 magnetization augmentation part 29.5152818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9823 0.9823 free energy = -0.142842843448E+04 energy without entropy= -0.142847542173E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 3) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (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 17.930 -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 -4.288 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 9.123 -4.356 -0.449 -0.030 -0.317 -0.105 -0.003 -0.071 -4.356 2.231 0.284 0.051 0.243 0.067 0.003 0.046 -0.449 0.284 1.880 -0.203 0.250 0.203 -0.040 0.036 -0.030 0.051 -0.203 1.400 0.206 -0.040 0.119 0.027 -0.317 0.243 0.250 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 0.003 -0.040 0.119 0.027 -0.007 0.011 0.003 -0.071 0.046 0.036 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 -3866.41236 -76.22729 -2931.35848 -182.35448 2253.32600 1119.85515 Hartree 5944.60416 9550.06134 6533.12311 -320.22999 1151.34392 207.65616 E(xc) -2772.83730 -2775.00763 -2772.29237 1.08236 5.77480 4.88880 Local -10716.64510-18209.51558-12294.95413 531.57207 -3333.47696 -1247.51236 n-local -1260.15186 -1258.88492 -1258.56679 -8.23879 -0.07293 -5.10442 augment 137.03029 139.31236 140.78986 -0.41999 2.29274 0.20944 Kinetic 11610.77837 11711.74751 11661.20122 -20.13935 -80.51639 -75.82343 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.8162578 -13.6966765 -17.2400425 1.2718304 -1.3288184 4.1693437 in kB -12.3949983 -9.0225317 -11.3566842 0.8378040 -0.8753442 2.7465083 external PRESSURE = -10.9247380 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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12.21762 -0.004430 -0.002381 -0.005557 10.57834 1.47068 12.61797 0.008915 0.006887 0.009492 10.21516 1.91092 0.41874 -0.002993 0.000440 -0.003212 11.18686 2.37915 1.30459 0.000485 -0.003544 -0.007717 12.53165 2.34775 0.92950 0.009322 -0.000168 -0.003600 12.90319 1.88081 13.14246 -0.001869 0.008801 0.013158 9.78850 3.36805 3.06008 -0.013633 0.007822 0.006806 8.83767 4.00196 2.25294 -0.002528 0.001271 -0.016678 7.76481 4.67850 2.83877 0.006584 -0.006679 -0.005884 7.63206 4.72471 4.22412 -0.000183 -0.004569 0.000633 8.57996 4.07765 5.02939 0.010480 -0.008528 -0.003520 9.64741 3.39812 4.45577 0.006007 -0.001648 0.000336 5.39168 5.34288 5.38165 -0.003116 -0.023061 -0.014037 5.11633 6.47968 6.33205 -0.007279 0.007975 0.007317 6.22565 7.33366 6.32742 0.005217 -0.005890 -0.011302 7.16848 6.85141 5.29709 -0.006618 -0.014412 -0.007134 6.37705 8.40474 7.20356 -0.013264 0.007703 0.014375 5.31087 8.60351 8.06861 -0.000375 0.008224 0.000819 4.15638 7.81913 8.02497 0.002552 0.002963 -0.004809 4.02616 6.72570 7.16649 -0.013917 -0.008297 0.002864 3.15863 8.43173 8.94644 0.011694 -0.000036 -0.007724 5.11468 9.69561 9.05106 0.005466 -0.009912 -0.016567 3.05564 10.71637 10.02757 -0.014269 0.001187 -0.003387 1.69419 10.87523 9.74674 0.003008 -0.003661 -0.000051 1.02736 12.04493 10.09899 -0.009914 -0.009664 -0.004546 1.73302 13.11893 10.64779 0.006060 0.016575 0.008391 3.05977 12.91828 11.04285 -0.007433 -0.004442 -0.000141 3.71384 11.71967 10.75927 0.014760 -0.000892 0.006414 1.50394 3.63402 10.04247 0.007438 0.000719 0.018586 0.10422 3.06016 10.21091 0.013557 -0.007854 -0.031328 12.57446 3.57953 9.22587 -0.010831 0.002585 -0.000046 12.96748 4.27531 8.13384 0.008231 -0.009748 0.004858 0.90441 4.49256 7.84337 -0.000812 0.001604 -0.005339 1.86535 4.15713 8.73411 -0.004745 -0.005525 -0.002240 11.07372 5.82764 7.92226 -0.004755 -0.006054 0.011686 10.86267 6.95029 7.00609 0.000345 0.004828 -0.007397 11.50430 6.66432 5.79203 -0.005301 0.006960 -0.004445 12.29219 5.42022 5.97871 -0.003826 0.002768 -0.005571 11.37765 7.49086 4.67803 -0.001606 0.000246 0.014082 10.62360 8.63916 4.89785 0.003238 -0.005792 0.001512 10.10433 8.97064 6.15135 -0.004482 -0.001388 0.004966 10.18120 8.13263 7.25100 0.001742 0.009155 -0.011445 9.33107 10.22053 6.03133 -0.015222 0.015392 0.020114 10.09429 9.62820 3.92333 -0.004097 0.002235 -0.001533 8.60957 11.65404 4.15152 -0.003273 0.008282 -0.004764 7.81293 11.53818 3.00829 0.001460 -0.003645 0.004440 7.01818 12.60788 2.59647 0.000126 0.008186 0.010225 7.02335 0.39305 3.34123 0.010895 -0.003006 0.011239 7.86098 0.52040 4.45494 -0.007925 -0.011988 -0.014170 8.65571 12.86452 4.85476 0.006157 0.010284 0.011331 5.57667 1.74409 1.94087 -0.007284 0.003578 -0.006764 4.38838 2.47204 2.04562 -0.001304 0.005679 0.002700 3.74010 2.87104 0.87979 0.003938 -0.000195 0.002792 4.25863 2.53814 13.09551 -0.008195 0.002100 0.005724 5.44486 1.80924 13.01517 -0.005656 -0.000170 0.004745 6.12416 1.41903 0.69768 -0.004154 0.003250 0.003580 12.04513 6.83820 10.96339 0.006983 0.003925 0.005417 3.39799 8.43231 1.83479 0.010042 0.011884 0.031845 6.19740 2.14202 8.84198 0.005349 0.007472 0.007949 8.40366 7.42976 12.37649 -0.000337 0.001629 -0.003112 13.41139 12.94946 4.39440 0.002961 0.002063 0.014681 12.28553 1.05016 10.90054 -0.013800 -0.008964 -0.003321 6.70166 5.59995 4.87365 0.000247 0.022194 0.002501 3.76015 9.59500 9.49112 -0.008658 0.012147 0.008268 12.04224 4.99330 7.32724 -0.004834 -0.000625 0.005415 9.30605 10.53762 4.67000 0.004139 -0.011733 0.013975 3.77603 11.03683 6.71938 0.000518 -0.001002 -0.008899 12.14714 4.82754 12.13087 0.000485 0.000780 0.003746 12.53638 8.92663 10.06665 0.001206 -0.001173 0.002802 3.08724 6.18669 2.44919 -0.005046 0.007782 0.010151 3.34108 10.42495 0.59141 0.008232 0.025488 -0.001586 12.29154 11.43066 12.63124 -0.004536 -0.009616 -0.004598 7.73756 1.02868 10.22289 0.007155 -0.007167 0.013240 4.82453 3.82215 7.96760 0.002833 -0.000720 0.000181 9.74979 5.72928 13.30680 -0.009935 0.009913 -0.007944 6.49492 8.41399 11.40908 0.009485 -0.008822 -0.007709 10.93857 2.75550 2.61656 0.005283 -0.001578 0.000726 11.95247 11.23019 5.03955 -0.004593 -0.004357 -0.001085 1.54050 1.25953 4.58890 0.009293 0.000171 -0.001314 10.33871 13.27361 10.28955 0.004408 0.005269 -0.007900 2.27223 3.72063 11.00724 -0.001922 -0.002214 -0.019020 1.23591 1.00556 10.85107 0.009885 -0.018405 -0.003704 4.69399 4.39297 5.09235 0.004572 0.010393 0.004260 8.16468 7.41173 4.86076 -0.005896 0.001683 -0.001857 2.02282 8.02567 9.16259 -0.016954 -0.000344 0.003844 5.92433 10.53886 9.38888 0.005408 0.009634 0.001452 6.19955 1.46643 3.14427 0.006183 -0.005062 -0.001658 10.52432 5.62383 9.00369 0.001344 -0.002570 -0.005664 13.03894 4.85491 5.19946 0.005236 -0.003072 -0.006414 8.77797 10.83736 6.93936 0.010993 -0.013838 -0.020025 10.23844 9.65349 2.71607 0.000840 -0.002609 -0.005584 1.35551 9.85182 11.91117 0.004465 0.000014 0.003400 1.01862 5.21877 0.48667 0.000462 0.006049 0.001958 5.23441 10.29890 2.41743 -0.008868 -0.003918 0.003597 5.38779 11.56050 4.55075 -0.009630 -0.011220 0.000163 2.19540 9.16688 6.18154 0.010131 0.006692 -0.008901 2.05304 7.89389 4.04990 -0.000330 0.006346 -0.000880 6.49254 11.49702 6.69862 -0.007359 0.011210 0.006415 7.52345 0.07813 7.71344 -0.004669 0.002082 0.001918 3.62020 1.72537 8.51933 0.006237 -0.004266 0.002702 2.58289 13.08500 7.51541 0.001967 0.000729 0.001958 5.38937 6.18868 9.68133 -0.000062 0.007486 -0.004029 8.91769 3.28305 11.89739 0.003041 -0.003773 0.006446 10.28351 7.68307 0.79389 -0.002543 0.006130 0.002047 12.04315 9.40379 0.85375 0.004993 0.001956 0.004253 10.19225 11.43586 11.01105 0.007722 -0.003154 0.004153 8.44044 9.70516 10.91611 0.007122 -0.000897 0.006682 1.28324 11.79351 0.10316 -0.003594 0.001436 0.006687 1.84032 12.47419 2.42732 -0.005720 -0.001917 0.001194 11.10411 13.00946 3.24222 -0.001738 0.002126 0.001197 10.55042 12.23072 0.96554 -0.001736 0.001098 -0.000450 1.50580 1.81250 7.61931 -0.004703 -0.003794 0.000330 10.91970 12.17808 7.69259 -0.003820 -0.000805 -0.000113 9.81167 1.09751 11.94191 -0.005869 -0.003994 -0.004379 9.16820 1.86556 0.71743 0.004479 -0.001218 -0.003614 13.29150 2.66411 1.64654 -0.011771 -0.003139 -0.007376 0.49041 1.84271 12.88758 -0.001157 -0.000175 -0.001446 8.97104 4.03646 1.17489 -0.001957 -0.002991 0.014444 7.04537 5.20675 2.21154 -0.002654 -0.002891 -0.006660 8.48708 4.13084 6.11669 -0.002786 0.001193 -0.004115 10.39952 2.90212 5.07195 -0.009031 0.006917 -0.008483 7.25222 9.05372 7.21561 0.001227 0.007340 -0.001037 3.12966 6.11009 7.14631 0.003238 -0.001822 -0.004457 1.11967 10.07660 9.28427 0.001192 0.005159 -0.000511 13.42955 12.07305 9.93317 0.006776 0.001777 0.000174 3.58868 0.31379 11.56372 -0.008686 -0.003710 -0.004755 4.75151 11.59496 11.05730 -0.010036 -0.002691 -0.000841 13.25001 3.35945 11.22184 0.001067 0.003715 0.017166 11.51885 3.41744 9.43936 0.005215 0.000936 -0.002276 1.17259 4.95752 6.89428 -0.004371 -0.004313 -0.003430 2.91741 4.36816 8.54744 0.006360 -0.003191 -0.008648 11.80774 7.24180 3.70755 0.000568 -0.002207 -0.004348 9.73326 8.37718 8.21415 -0.004366 -0.000202 0.008665 7.79014 10.59799 2.45743 0.001588 0.006838 0.004664 6.36194 12.49124 1.73563 -0.001458 0.000314 -0.003689 7.84465 1.45715 5.00772 0.002486 -0.000909 0.001200 9.28642 12.96000 5.73678 -0.005270 -0.005504 -0.009948 4.00663 2.72997 3.03469 0.003889 -0.001497 -0.005344 2.82125 3.45462 0.95667 0.004980 -0.002421 -0.000474 5.85902 1.52431 12.04807 -0.003725 -0.005536 -0.001355 7.06204 0.87083 0.62069 0.000032 -0.001205 -0.001034 11.26518 6.58554 10.34775 0.005542 -0.002733 0.005367 3.73337 2.85228 12.19591 -0.001315 0.000447 -0.003335 ----------------------------------------------------------------------------------- total drift: -0.019474 -0.013356 0.024417 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4284253572 eV energy without entropy= -1428.4753581675 energy(sigma->0) = -1428.44406963 d Force = 0.8740294E-04[-0.982E-05, 0.185E-03] d Energy = 0.8348020E-04 0.392E-05 d Force = 0.1876521E+00[ 0.188E+00, 0.188E+00] d Ewald = 0.1876517E+00 0.391E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1453261E-03 (-0.9018863E-02) number of electron 692.0000017 magnetization augmentation part 29.5155959 magnetization free energy = -0.142842857981E+04 energy without entropy= -0.142847545488E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1389583E-03 (-0.1840604E-03) number of electron 692.0000017 magnetization augmentation part 29.5156899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9932 0.9932 free energy = -0.142842871877E+04 energy without entropy= -0.142847557794E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 3) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1041135E-04 (-0.5471088E-05) number of electron 692.0000017 magnetization augmentation part 29.5156881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4935 0.9608 2.0263 free energy = -0.142842870836E+04 energy without entropy= -0.142847554745E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 4) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.6407572E-06 (-0.2701137E-05) number of electron 692.0000017 magnetization augmentation part 29.5156881 magnetization free energy = -0.142842870900E+04 energy without entropy= -0.142847547892E+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 -57.1034 2 -55.1915 3 -55.2095 4 -57.1257 5 -55.0491 6 -55.2582 7 -55.2735 8 -55.1586 9 -57.1983 10 -57.2211 11 -55.3232 12 -54.4019 13 -54.2852 14 -55.8356 15 -54.3396 16 -54.4544 17 -55.6437 18 -54.2233 19 -54.3188 20 -55.3592 21 -54.3765 22 -54.2102 23 -57.3755 24 -55.4871 25 -55.4829 26 -57.4218 27 -55.3879 28 -55.4955 29 -55.4588 30 -55.3071 31 -57.3517 32 -57.4023 33 -55.2725 34 -54.0752 35 -54.0295 36 -55.3918 37 -53.8438 38 -54.1060 39 -55.5294 40 -54.0973 41 -54.2658 42 -55.2130 43 -54.2245 44 -54.0799 45 -57.2671 46 -55.2938 47 -55.3726 48 -57.2569 49 -55.2389 50 -55.4478 51 -55.2153 52 -55.1621 53 -56.9050 54 -57.4620 55 -55.3308 56 -54.1565 57 -54.2480 58 -55.6541 59 -54.1354 60 -54.2305 61 -55.9352 62 -54.3362 63 -54.5135 64 -55.3570 65 -54.6242 66 -54.4685 67 -57.1758 68 -55.3488 69 -55.3516 70 -57.2387 71 -55.1960 72 -55.2976 73 -55.3401 74 -55.2720 75 -57.2850 76 -57.1316 77 -55.2719 78 -54.1380 79 -54.1910 80 -55.7181 81 -54.1010 82 -54.1523 83 -56.4183 84 -54.9902 85 -54.9789 86 -56.0041 87 -55.1482 88 -54.5894 89 -57.8309 90 -55.5593 91 -55.5680 92 -57.6826 93 -55.3755 94 -55.4019 95 -55.3823 96 -55.3622 97 -57.3057 98 -57.2511 99 -55.3987 100 -54.4969 101 -54.3810 102 -55.8115 103 -54.2616 104 -54.4741 105 -55.4079 106 -53.7343 107 -53.8020 108 -53.6015 109 -53.9296 110 -53.9982 111 -70.2297 112 -70.5728 113 -70.8588 114 -70.8198 115 -70.6456 116 -70.5302 117 -70.5498 118 -70.6566 119 -71.1517 120 -70.7569 121 -77.2324 122 -75.7949 123 -75.7712 124 -75.9006 125 -75.9600 126 -76.8215 127 -76.0499 128 -76.1437 129 -76.0970 130 -76.1073 131 -77.2599 132 -76.0474 133 -75.8925 134 -75.4898 135 -75.7267 136 -77.1708 137 -75.8073 138 -75.9790 139 -75.9729 140 -75.8411 141 -77.0780 142 -76.6580 143 -76.4068 144 -76.0214 145 -75.9433 146 -37.9122 147 -38.0681 148 -37.5846 149 -37.5923 150 -37.7169 151 -37.7346 152 -37.4465 153 -37.4649 154 -37.7198 155 -37.6170 156 -38.3659 157 -38.1681 158 -37.2356 159 -37.3731 160 -36.9276 161 -37.2441 162 -37.2865 163 -37.3781 164 -37.5347 165 -37.3950 166 -38.2448 167 -38.0803 168 -37.1954 169 -37.6735 170 -37.3673 171 -37.3969 172 -37.5707 173 -37.6809 174 -37.9907 175 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-0.008282 0.007089 0.002127 3.74014 2.87116 0.88009 0.003622 0.000143 -0.001463 4.25843 2.53800 13.09572 -0.012770 0.005406 0.000595 5.44458 1.80901 13.01524 -0.007782 0.002765 0.005020 6.12400 1.41907 0.69768 -0.002286 0.000405 0.002694 12.04496 6.83786 10.96369 0.007773 0.006012 0.002725 3.39794 8.43212 1.83505 0.003249 0.007821 0.024768 6.19756 2.14205 8.84244 0.003811 0.004621 0.005894 8.40391 7.43012 12.37623 0.002799 0.006683 0.000437 13.41187 12.94939 4.39438 0.000687 0.001908 0.011062 12.28551 1.05020 10.90050 -0.005321 -0.006434 -0.005407 6.70161 5.60007 4.87315 -0.014444 0.011099 0.005384 3.75987 9.59479 9.49113 -0.007181 0.010944 0.006946 12.04216 4.99333 7.32716 -0.002640 -0.003252 0.002921 9.30595 10.53773 4.67022 0.002654 -0.008189 0.005720 3.77611 11.03730 6.71931 -0.002279 -0.008762 -0.011060 12.14677 4.82715 12.13119 -0.001190 -0.006109 0.004090 12.53640 8.92632 10.06675 0.000546 0.000970 0.000563 3.08688 6.18654 2.44980 -0.005368 0.010661 0.004384 3.34140 10.42475 0.59132 0.000015 0.004596 -0.000359 12.29225 11.43065 12.63134 -0.010950 -0.013325 -0.006959 7.73734 1.02864 10.22388 0.002385 -0.000903 0.007061 4.82508 3.82227 7.96773 -0.001785 -0.002688 -0.004233 9.74961 5.72968 13.30686 0.006418 0.004172 0.005085 6.49543 8.41431 11.40857 0.000278 0.001526 -0.008935 10.93843 2.75545 2.61648 0.006077 -0.001057 0.002805 11.95250 11.23040 5.03928 -0.000792 0.000572 0.002131 1.54122 1.25922 4.58908 0.006132 0.000890 -0.001728 10.33887 13.27390 10.28931 0.001669 0.003067 -0.006759 2.27258 3.72068 11.00650 0.002993 -0.001511 -0.010422 1.23586 1.00554 10.85090 0.015695 -0.021626 -0.001594 4.69375 4.39293 5.09203 -0.000909 -0.000187 0.001905 8.16421 7.41170 4.86051 0.001306 0.004723 -0.003278 2.02257 8.02537 9.16246 -0.008408 0.004011 0.003713 5.92395 10.53882 9.38870 0.001440 0.004200 -0.000624 6.19968 1.46674 3.14416 0.008316 -0.007707 -0.000216 10.52420 5.62376 9.00359 -0.000329 -0.005171 -0.000442 13.03854 4.85491 5.19907 0.005193 -0.002374 -0.003427 8.77791 10.83739 6.93933 0.002425 -0.004350 -0.005865 10.23835 9.65360 2.71619 0.000454 -0.001531 -0.007382 1.35570 9.85125 11.91120 0.004203 0.003731 0.001649 1.01820 5.21859 0.48710 -0.000189 0.000897 0.004137 5.23435 10.29861 2.41742 -0.007407 -0.003666 0.001420 5.38800 11.56039 4.55061 -0.009875 -0.011382 -0.000372 2.19525 9.16743 6.18172 0.008206 0.005684 -0.006820 2.05274 7.89427 4.05018 -0.002994 0.003623 -0.001159 6.49258 11.49730 6.69866 -0.006941 0.010291 0.006279 7.52354 0.07802 7.71395 -0.005707 0.002241 0.001574 3.62033 1.72517 8.52013 0.005218 -0.005245 0.001387 2.58292 13.08518 7.51564 0.005408 -0.000397 0.001687 5.38989 6.18915 9.68093 0.005284 0.002974 -0.000092 8.91748 3.28308 11.89825 -0.002472 0.000806 0.002588 10.28336 7.68366 0.79399 -0.002360 0.004184 0.003696 12.04317 9.40395 0.85403 0.007350 0.002135 0.005772 10.19322 11.43581 11.01071 0.007460 -0.002972 0.003951 8.44119 9.70537 10.91568 0.004419 -0.001039 0.004555 1.28380 11.79348 0.10315 -0.004015 0.001329 0.006119 1.84085 12.47405 2.42731 -0.004352 -0.001962 0.001883 11.10469 13.00954 3.24203 -0.001902 0.002025 0.001518 10.55102 12.23091 0.96540 -0.004241 0.000943 -0.001235 1.50617 1.81223 7.61938 -0.005296 -0.004440 0.000817 10.91964 12.17836 7.69234 -0.001319 0.000713 -0.000218 9.81184 1.09734 11.94183 -0.003971 -0.002698 -0.002482 9.16829 1.86534 0.71724 0.004421 -0.001092 -0.003185 13.29139 2.66418 1.64654 -0.010343 -0.002948 -0.006695 0.49058 1.84281 12.88766 -0.002220 -0.000068 -0.001519 8.97093 4.03617 1.17479 -0.002434 -0.002435 0.010873 7.04521 5.20640 2.21116 -0.003676 -0.001962 -0.006483 8.48686 4.13117 6.11658 -0.001919 0.000665 -0.009056 10.39938 2.90251 5.07194 -0.009103 0.006920 -0.009742 7.25188 9.05381 7.21535 -0.001393 0.005695 -0.000209 3.12945 6.10978 7.14599 0.003761 -0.000767 -0.003605 1.11947 10.07677 9.28410 -0.000596 0.001828 -0.002054 13.42940 12.07316 9.93297 0.005972 0.001619 -0.000034 3.58859 0.31339 11.56400 -0.008555 -0.003786 -0.004730 4.75118 11.59454 11.05769 -0.007779 -0.003523 -0.000586 13.25038 3.35954 11.22167 0.000085 0.003030 0.018228 11.51888 3.41751 9.43947 0.007097 0.001734 -0.002917 1.17231 4.95696 6.89371 -0.003074 -0.001906 -0.007700 2.91741 4.36752 8.54647 0.007827 -0.002746 -0.008834 11.80722 7.24165 3.70740 -0.001518 -0.000022 0.000861 9.73294 8.37708 8.21430 -0.002248 -0.000187 0.003125 7.78988 10.59840 2.45766 0.002309 0.000826 0.002278 6.36178 12.49148 1.73567 -0.001670 -0.001214 -0.004721 7.84457 1.45741 5.00780 0.002004 -0.004225 -0.001294 9.28628 12.96021 5.73697 -0.004818 -0.005205 -0.009581 4.00703 2.73032 3.03487 0.004301 -0.001551 -0.004739 2.82131 3.45484 0.95694 0.005981 -0.003099 0.000037 5.85850 1.52391 12.04819 -0.002402 -0.006147 -0.004070 7.06174 0.87073 0.62067 0.001900 -0.001900 -0.001294 11.26512 6.58524 10.34795 0.004452 -0.003020 0.004705 3.73298 2.85212 12.19596 0.001948 -0.001662 0.003096 ----------------------------------------------------------------------------------- total drift: -0.012240 -0.009472 0.032782 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4287089963 eV energy without entropy= -1428.4754789193 energy(sigma->0) = -1428.44429897 d Force = 0.2655685E-03[ 0.181E-03, 0.351E-03] d Energy = 0.2836390E-03-0.181E-04 d Force = 0.7170524E-01[ 0.719E-01, 0.715E-01] d Ewald = 0.7170549E-01-0.255E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000284 1 .order -0.000266 -0.000351 -0.000181 (g-gl).g = 0.229E-02 g.g = 0.178E-02 gl.gl = 0.197E-02 g(Force) = 0.178E-02 g(Stress)= 0.000E+00 ortho =-0.457E-04 gamma = 1.15917 trial = 0.20268 opt step = 0.41794 (harmonic = 0.41794) maximal distance =0.00202999 next E = -1428.428787 (d E = -0.00036) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1311645E-04 (-0.1029844E-01) number of electron 692.0000017 magnetization augmentation part 29.5159841 magnetization free energy = -0.142842869524E+04 energy without entropy= -0.142847546243E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1727964E-03 (-0.2189485E-03) number of electron 692.0000017 magnetization augmentation part 29.5160923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9380 0.9380 free energy = -0.142842886804E+04 energy without entropy= -0.142847563665E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.1300911E-04 (-0.5768644E-05) number of electron 692.0000017 magnetization augmentation part 29.5160847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 0.9484 1.9823 free energy = -0.142842885503E+04 energy without entropy= -0.142847560567E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.1948647E-06 (-0.3154823E-05) number of electron 692.0000017 magnetization augmentation part 29.5160847 magnetization free energy = -0.142842885522E+04 energy without entropy= -0.142847555313E+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 -55.1917 3 -55.2098 4 -57.1263 5 -55.0493 6 -55.2590 7 -55.2742 8 -55.1588 9 -57.1986 10 -57.2211 11 -55.3234 12 -54.4020 13 -54.2856 14 -55.8363 15 -54.3399 16 -54.4546 17 -55.6442 18 -54.2233 19 -54.3191 20 -55.3595 21 -54.3769 22 -54.2103 23 -57.3758 24 -55.4867 25 -55.4824 26 -57.4222 27 -55.3878 28 -55.4948 29 -55.4582 30 -55.3070 31 -57.3513 32 -57.4020 33 -55.2722 34 -54.0749 35 -54.0294 36 -55.3914 37 -53.8438 38 -54.1060 39 -55.5286 40 -54.0967 41 -54.2653 42 -55.2125 43 -54.2241 44 -54.0792 45 -57.2669 46 -55.2938 47 -55.3724 48 -57.2564 49 -55.2387 50 -55.4476 51 -55.2152 52 -55.1623 53 -56.9043 54 -57.4622 55 -55.3305 56 -54.1559 57 -54.2474 58 -55.6538 59 -54.1350 60 -54.2305 61 -55.9352 62 -54.3360 63 -54.5133 64 -55.3567 65 -54.6242 66 -54.4683 67 -57.1770 68 -55.3489 69 -55.3517 70 -57.2379 71 -55.1965 72 -55.2980 73 -55.3406 74 -55.2724 75 -57.2848 76 -57.1320 77 -55.2730 78 -54.1388 79 -54.1919 80 -55.7192 81 -54.1019 82 -54.1532 83 -56.4190 84 -54.9903 85 -54.9789 86 -56.0043 87 -55.1476 88 -54.5892 89 -57.8309 90 -55.5588 91 -55.5674 92 -57.6829 93 -55.3751 94 -55.4012 95 -55.3816 96 -55.3618 97 -57.3054 98 -57.2505 99 -55.3983 100 -54.4963 101 -54.3807 102 -55.8110 103 -54.2613 104 -54.4737 105 -55.4073 106 -53.7339 107 -53.8019 108 -53.6016 109 -53.9292 110 -53.9978 111 -70.2291 112 -70.5725 113 -70.8607 114 -70.8184 115 -70.6453 116 -70.5301 117 -70.5497 118 -70.6579 119 -71.1521 120 -70.7562 121 -77.2342 122 -75.7963 123 -75.7724 124 -75.9011 125 -75.9587 126 -76.8201 127 -76.0493 128 -76.1440 129 -76.0976 130 -76.1079 131 -77.2601 132 -76.0467 133 -75.8918 134 -75.4884 135 -75.7285 136 -77.1722 137 -75.8104 138 -75.9771 139 -75.9717 140 -75.8409 141 -77.0776 142 -76.6580 143 -76.4071 144 -76.0223 145 -75.9430 146 -37.9138 147 -38.0704 148 -37.5856 149 -37.5923 150 -37.7181 151 -37.7358 152 -37.4469 153 -37.4646 154 -37.7198 155 -37.6164 156 -38.3631 157 -38.1652 158 -37.2360 159 -37.3740 160 -36.9276 161 -37.2454 162 -37.2861 163 -37.3783 164 -37.5342 165 -37.3956 166 -38.2443 167 -38.0796 168 -37.1938 169 -37.6731 170 -37.3674 171 -37.3969 172 -37.5716 173 -37.6810 174 -37.9895 175 -37.8212 176 -38.1415 177 -38.2238 178 -37.2396 179 -37.6451 180 -37.3356 181 -37.1613 182 -37.8414 183 -38.0610 184 -38.1502 185 -37.7157 186 -38.2880 187 -38.3272 188 -37.6609 189 -37.6984 190 -37.5486 191 -37.7667 192 -36.8219 193 -36.9967 194 -37.2907 195 -37.5300 196 -39.8082 197 -36.7644 E-fermi : -0.3360 XC(G=0): -7.3939 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9522 2.00000 2 -22.6607 2.00000 3 -22.6324 2.00000 4 -22.5839 2.00000 5 -22.5815 2.00000 6 -22.5327 2.00000 7 -22.5130 2.00000 8 -22.4926 2.00000 9 -22.4257 2.00000 10 -22.3967 2.00000 11 -22.3571 2.00000 12 -22.3510 2.00000 13 -22.3121 2.00000 14 -22.2425 2.00000 15 -22.1820 2.00000 16 -22.0540 2.00000 17 -22.0419 2.00000 18 -21.9349 2.00000 19 -21.8809 2.00000 20 -21.8482 2.00000 21 -21.8378 2.00000 22 -21.8178 2.00000 23 -21.7568 2.00000 24 -21.6969 2.00000 25 -21.4650 2.00000 26 -20.2455 2.00000 27 -19.9096 2.00000 28 -19.8443 2.00000 29 -19.8358 2.00000 30 -19.7307 2.00000 31 -19.6927 2.00000 32 -19.6847 2.00000 33 -19.6607 2.00000 34 -19.6199 2.00000 35 -19.3373 2.00000 36 -18.1246 2.00000 37 -18.0556 2.00000 38 -17.9305 2.00000 39 -17.8954 2.00000 40 -17.7063 2.00000 41 -17.2430 2.00000 42 -17.0890 2.00000 43 -17.0731 2.00000 44 -16.9287 2.00000 45 -16.8588 2.00000 46 -16.8021 2.00000 47 -16.7264 2.00000 48 -16.6447 2.00000 49 -16.5470 2.00000 50 -16.3522 2.00000 51 -15.9785 2.00000 52 -15.9092 2.00000 53 -15.8189 2.00000 54 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153 -7.7518 2.00000 154 -7.7388 2.00000 155 -7.6721 2.00000 156 -7.6253 2.00000 157 -7.5822 2.00000 158 -7.5251 2.00000 159 -7.4834 2.00000 160 -7.3810 2.00000 161 -7.3452 2.00000 162 -7.2999 2.00000 163 -7.2557 2.00000 164 -7.1693 2.00000 165 -7.1471 2.00000 166 -7.1114 2.00000 167 -7.0939 2.00000 168 -7.0760 2.00000 169 -7.0692 2.00000 170 -7.0574 2.00000 171 -7.0024 2.00000 172 -6.9818 2.00000 173 -6.9687 2.00000 174 -6.9568 2.00000 175 -6.9177 2.00000 176 -6.8871 2.00000 177 -6.8656 2.00000 178 -6.8458 2.00000 179 -6.8080 2.00000 180 -6.7762 2.00000 181 -6.7667 2.00000 182 -6.7483 2.00000 183 -6.6988 2.00000 184 -6.6921 2.00000 185 -6.6430 2.00000 186 -6.6358 2.00000 187 -6.6122 2.00000 188 -6.5902 2.00000 189 -6.5388 2.00000 190 -6.5242 2.00000 191 -6.4729 2.00000 192 -6.4332 2.00000 193 -6.4123 2.00000 194 -6.3893 2.00000 195 -6.3499 2.00000 196 -6.3341 2.00000 197 -6.3283 2.00000 198 -6.3122 2.00000 199 -6.2904 2.00000 200 -6.2449 2.00000 201 -6.2265 2.00000 202 -6.1819 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 -3866.68809 -79.39124 -2928.06705 -181.90227 2253.62383 1120.83970 Hartree 5944.56097 9548.22777 6534.77810 -319.90980 1151.44363 207.99863 E(xc) -2772.85225 -2775.02575 -2772.29694 1.08366 5.77536 4.89142 Local -10716.32208-18204.72773-12299.62568 530.77371 -3333.82975 -1248.69924 n-local -1260.17491 -1258.90526 -1258.60593 -8.24401 -0.07530 -5.11394 augment 137.02943 139.31802 140.79010 -0.41924 2.29165 0.20563 Kinetic 11610.94837 11711.92591 11661.06998 -20.15036 -80.56430 -75.89731 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6810254 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0.763E-01] d Ewald = 0.7650199E-01-0.169E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2435542E-03 (-0.6052483E-02) number of electron 692.0000017 magnetization augmentation part 29.5161772 magnetization free energy = -0.142842909858E+04 energy without entropy= -0.142847594900E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) 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-2927.61396 -181.26393 2253.57561 1121.07276 Hartree 5944.52335 9547.59891 6535.05373 -319.68327 1151.35558 208.14946 E(xc) -2772.85501 -2775.02943 -2772.29754 1.08552 5.77567 4.89192 Local -10716.24200-18203.28135-12300.37314 529.96513 -3333.66418 -1249.07018 n-local -1260.17553 -1258.91528 -1258.61779 -8.25173 -0.07336 -5.11111 augment 137.02647 139.31727 140.79168 -0.41972 2.29083 0.20391 Kinetic 11610.94003 11711.96528 11661.09540 -20.19950 -80.58474 -75.92605 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6593122 -13.7466182 -17.1440851 1.2325147 -1.3245829 4.2107118 in kB -12.2916121 -9.0554302 -11.2934733 0.8119052 -0.8725541 2.7737590 external PRESSURE = -10.8801719 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors 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12.19617 0.001794 -0.002235 0.006389 ----------------------------------------------------------------------------------- total drift: -0.014084 -0.014057 0.020698 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4291944247 eV energy without entropy= -1428.4761376519 energy(sigma->0) = -1428.44484217 d Force = 0.3278436E-03[ 0.212E-03, 0.444E-03] d Energy = 0.3392035E-03-0.114E-04 d Force = 0.3813045E+00[ 0.381E+00, 0.382E+00] d Ewald = 0.3813043E+00 0.256E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000339 1 .order -0.000328 -0.000444 -0.000212 (g-gl).g = 0.106E-02 g.g = 0.173E-02 gl.gl = 0.178E-02 g(Force) = 0.173E-02 g(Stress)= 0.000E+00 ortho = 0.131E-03 gamma = 0.59273 trial = 0.24573 opt step = 0.46984 (harmonic = 0.46984) maximal distance =0.00150403 next E = -1428.429280 (d E = -0.00042) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1383451E-06 (-0.4952950E-02) number of electron 692.0000017 magnetization augmentation part 29.5161623 magnetization free energy = -0.142842920354E+04 energy without entropy= -0.142847632018E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.7626090E-04 (-0.1056617E-03) number of electron 692.0000017 magnetization augmentation part 29.5161299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0170 1.0170 free energy = -0.142842927980E+04 energy without entropy= -0.142847648089E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 3) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.7261013E-05 (-0.3388301E-05) number of electron 692.0000017 magnetization augmentation part 29.5161299 magnetization free energy = -0.142842927254E+04 energy without entropy= -0.142847653904E+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 -55.1927 3 -55.2099 4 -57.1257 5 -55.0493 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-0.000591 0.003036 ----------------------------------------------------------------------------------- total drift: -0.013361 -0.015768 0.022786 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4292725411 eV energy without entropy= -1428.4765390434 energy(sigma->0) = -1428.44502804 d Force = 0.8282752E-04[-0.275E-04, 0.193E-03] d Energy = 0.7811635E-04 0.471E-05 d Force = 0.3472184E+00[ 0.347E+00, 0.347E+00] d Ewald = 0.3472184E+00-0.354E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1183187E-03 (-0.7148094E-02) number of electron 692.0000017 magnetization augmentation part 29.5161362 magnetization free energy = -0.142842939812E+04 energy without entropy= -0.142847670594E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1156477E-03 (-0.1492994E-03) number of electron 692.0000017 magnetization augmentation part 29.5160574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9907 0.9907 free energy = -0.142842951377E+04 energy without entropy= -0.142847687834E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 3) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.9237992E-05 (-0.4009205E-05) number of electron 692.0000017 magnetization augmentation part 29.5160574 magnetization free energy = -0.142842950453E+04 energy without entropy= -0.142847689831E+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 -55.1927 3 -55.2099 4 -57.1257 5 -55.0492 6 -55.2593 7 -55.2750 8 -55.1603 9 -57.1989 10 -57.2209 11 -55.3185 12 -54.3980 13 -54.2810 14 -55.8331 15 -54.3352 16 -54.4506 17 -55.6434 18 -54.2222 19 -54.3183 20 -55.3584 21 -54.3761 22 -54.2095 23 -57.3752 24 -55.4868 25 -55.4824 26 -57.4215 27 -55.3869 28 -55.4943 29 -55.4583 30 -55.3069 31 -57.3522 32 -57.4021 33 -55.2723 34 -54.0745 35 -54.0292 36 -55.3926 37 -53.8433 38 -54.1058 39 -55.5325 40 -54.1007 41 -54.2689 42 -55.2159 43 -54.2266 44 -54.0827 45 -57.2680 46 -55.2928 47 -55.3719 48 -57.2569 49 -55.2375 50 -55.4472 51 -55.2140 52 -55.1619 53 -56.9059 54 -57.4630 55 -55.3325 56 -54.1572 57 -54.2485 58 -55.6545 59 -54.1361 60 -54.2326 61 -55.9355 62 -54.3375 63 -54.5154 64 -55.3591 65 -54.6253 66 -54.4688 67 -57.1763 68 -55.3473 69 -55.3495 70 -57.2394 71 -55.1948 72 -55.2964 73 -55.3397 74 -55.2706 75 -57.2818 76 -57.1288 77 -55.2675 78 -54.1348 79 -54.1876 80 -55.7158 81 -54.0971 82 -54.1493 83 -56.4199 84 -54.9934 85 -54.9794 86 -56.0047 87 -55.1489 88 -54.5906 89 -57.8305 90 -55.5595 91 -55.5683 92 -57.6830 93 -55.3744 94 -55.4012 95 -55.3820 96 -55.3622 97 -57.3066 98 -57.2509 99 -55.3994 100 -54.4965 101 -54.3814 102 -55.8121 103 -54.2620 104 -54.4745 105 -55.4094 106 -53.7356 107 -53.8030 108 -53.6030 109 -53.9306 110 -53.9993 111 -70.2286 112 -70.5712 113 -70.8582 114 -70.8204 115 -70.6479 116 -70.5345 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.57812 5.94409 11.88449 -0.004297 -0.000240 -0.000746 0.27944 6.63597 12.47922 -0.000549 -0.005855 0.003104 0.37707 7.90640 11.89362 0.000628 -0.003711 0.002104 12.76970 8.02459 10.86090 -0.003479 -0.001217 -0.000853 1.30880 8.84423 12.32312 0.009945 0.000860 0.011577 2.12144 8.42734 13.37113 -0.009291 -0.002709 -0.005259 2.03749 7.14712 0.46707 -0.001676 0.004321 0.001725 1.11951 6.20049 0.02810 -0.000287 0.003587 0.004268 2.88952 7.11500 1.68306 0.000606 0.010364 0.007070 3.02371 9.25436 0.73708 -0.000793 -0.010971 0.008193 3.65256 9.01216 3.10888 0.004839 0.011186 0.024617 4.59119 10.03206 3.25399 -0.000692 -0.003379 0.000290 4.67472 10.74443 4.45167 -0.018768 -0.020063 0.004487 3.81415 10.41460 5.49733 -0.002938 -0.011056 -0.017815 2.87765 9.38181 5.35953 0.017667 0.010116 -0.020944 2.79699 8.68175 4.16973 -0.001272 -0.001401 -0.001302 4.46424 12.20685 7.02358 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-0.005974 -0.004128 11.80539 7.24126 3.70719 -0.000317 0.001482 -0.000032 9.73194 8.37676 8.21460 0.001175 -0.000548 -0.003649 7.78918 10.59945 2.45837 0.003328 -0.004630 0.001787 6.36128 12.49213 1.73569 0.008759 0.000769 0.011015 7.84437 1.45779 5.00780 0.000551 -0.006875 -0.004258 9.28571 12.96069 5.73726 0.002642 -0.000329 0.002117 4.00849 2.73142 3.03536 -0.002053 0.003884 0.006046 2.82182 3.45537 0.95785 -0.001278 0.002092 0.001468 5.85677 1.52237 12.04833 -0.007525 -0.002370 0.003841 7.06097 0.87031 0.62052 0.000929 -0.000682 -0.002033 11.26512 6.58415 10.34877 0.003275 -0.001591 0.003340 3.73192 2.85149 12.19650 -0.004879 0.001135 -0.001074 ----------------------------------------------------------------------------------- total drift: -0.009471 -0.014279 0.022931 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4295045304 eV energy without entropy= -1428.4768983115 energy(sigma->0) = -1428.44530246 d Force = 0.2306416E-03[ 0.153E-03, 0.308E-03] d Energy = 0.2319894E-03-0.135E-05 d Force = 0.4724010E+00[ 0.472E+00, 0.472E+00] d Ewald = 0.4724015E+00-0.509E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000232 1 .order -0.000231 -0.000308 -0.000153 (g-gl).g = 0.177E-02 g.g = 0.136E-02 gl.gl = 0.173E-02 g(Force) = 0.136E-02 g(Stress)= 0.000E+00 ortho =-0.123E-03 gamma = 1.02477 trial = 0.24854 opt step = 0.49539 (harmonic = 0.49539) maximal distance =0.00176679 next E = -1428.429579 (d E = -0.00031) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3516014E-04 (-0.7027546E-02) number of electron 692.0000017 magnetization augmentation part 29.5160182 magnetization free energy = -0.142842947861E+04 energy without entropy= -0.142847687922E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1110610E-03 (-0.1442401E-03) number of electron 692.0000017 magnetization augmentation part 29.5159459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0073 1.0073 free energy = -0.142842958967E+04 energy without entropy= -0.142847703628E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 3) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) : 0.8232942E-05 (-0.4036798E-05) number of electron 692.0000017 magnetization augmentation part 29.5159459 magnetization free energy = -0.142842958144E+04 energy without entropy= -0.142847705273E+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 -55.1928 3 -55.2100 4 -57.1255 5 -55.0494 6 -55.2594 7 -55.2751 8 -55.1606 9 -57.1992 10 -57.2215 11 -55.3187 12 -54.3980 13 -54.2807 14 -55.8326 15 -54.3351 16 -54.4506 17 -55.6427 18 -54.2214 19 -54.3174 20 -55.3576 21 -54.3753 22 -54.2088 23 -57.3744 24 -55.4868 25 -55.4823 26 -57.4212 27 -55.3864 28 -55.4939 29 -55.4582 30 -55.3066 31 -57.3527 32 -57.4021 33 -55.2720 34 -54.0743 35 -54.0291 36 -55.3928 37 -53.8431 38 -54.1056 39 -55.5336 40 -54.1015 41 -54.2696 42 -55.2167 43 -54.2273 44 -54.0837 45 -57.2684 46 -55.2928 47 -55.3720 48 -57.2571 49 -55.2373 50 -55.4473 51 -55.2140 52 -55.1620 53 -56.9065 54 -57.4628 55 -55.3329 56 -54.1574 57 -54.2488 58 -55.6544 59 -54.1363 60 -54.2330 61 -55.9353 62 -54.3376 63 -54.5156 64 -55.3593 65 -54.6252 66 -54.4687 67 -57.1755 68 -55.3468 69 -55.3491 70 -57.2400 71 -55.1943 72 -55.2960 73 -55.3395 74 -55.2699 75 -57.2810 76 -57.1281 77 -55.2661 78 -54.1338 79 -54.1862 80 -55.7143 81 -54.0956 82 -54.1481 83 -56.4200 84 -54.9942 85 -54.9795 86 -56.0048 87 -55.1493 88 -54.5908 89 -57.8304 90 -55.5602 91 -55.5689 92 -57.6833 93 -55.3747 94 -55.4019 95 -55.3827 96 -55.3627 97 -57.3068 98 -57.2516 99 -55.3994 100 -54.4966 101 -54.3814 102 -55.8123 103 -54.2617 104 -54.4743 105 -55.4099 106 -53.7359 107 -53.8030 108 -53.6031 109 -53.9308 110 -53.9996 111 -70.2279 112 -70.5738 113 -70.8564 114 -70.8198 115 -70.6486 116 -70.5351 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Kinetic 11610.93543 11712.08005 11661.08893 -20.35458 -80.55635 -76.01275 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6065362 -13.6992011 -17.1901819 1.2547020 -1.2678941 4.2034062 in kB -12.2568465 -9.0241947 -11.3238391 0.8265208 -0.8352110 2.7689466 external PRESSURE = -10.8682935 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.57793 5.94371 11.88482 -0.005951 0.004145 -0.005184 0.27910 6.63556 12.47946 0.003472 0.000494 0.002210 0.37683 7.90605 11.89367 0.007805 -0.004811 0.009374 12.76973 8.02438 10.86103 -0.007139 -0.005558 -0.001094 1.30870 8.84376 12.32318 0.014042 0.006662 0.012924 2.12147 8.42704 13.37136 -0.015344 -0.004313 -0.010345 2.03730 7.14688 0.46749 -0.005798 0.005095 -0.003492 1.11915 6.20030 0.02836 0.003255 -0.001248 0.010539 2.88926 7.11501 1.68341 -0.000040 -0.007774 0.015522 3.02380 9.25405 0.73725 -0.002344 -0.000847 -0.000086 3.65249 9.01206 3.10879 0.001872 0.010473 0.034590 4.59111 10.03180 3.25410 0.004419 0.001531 -0.003913 4.67471 10.74438 4.45174 -0.014475 -0.020143 -0.002549 3.81421 10.41473 5.49730 -0.002632 -0.007212 -0.012078 2.87767 9.38217 5.35960 0.009402 0.003085 -0.018017 2.79694 8.68202 4.16987 -0.005684 -0.006367 -0.004001 4.46439 12.20708 7.02357 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5.23379 10.29727 2.41731 -0.003935 -0.002554 0.001983 5.38857 11.55963 4.54998 0.006358 0.007053 0.000366 2.19474 9.16978 6.18254 -0.001729 0.001331 0.002706 2.05121 7.89590 4.05121 0.002664 0.009414 0.000884 6.49250 11.49880 6.69917 0.006965 -0.007673 -0.001398 7.52351 0.07778 7.71607 0.003866 0.003211 0.002311 3.62104 1.72402 8.52334 -0.001954 0.002926 0.005377 2.58372 13.08570 7.51667 -0.001959 -0.004249 0.002545 5.39264 6.19085 9.67958 -0.000044 0.002679 -0.004691 8.91620 3.28352 11.90161 0.005249 -0.001630 0.006801 10.28262 7.68617 0.79472 -0.002301 0.002605 0.003603 12.04367 9.40478 0.85533 -0.006815 0.003177 -0.009782 10.19753 11.43533 11.00965 0.004085 0.001449 -0.003369 8.44423 9.70611 10.91409 0.000858 -0.000153 -0.001417 1.28585 11.79338 0.10333 0.011258 -0.004285 -0.008164 1.84284 12.47336 2.42747 0.005175 -0.002450 0.002998 11.10690 13.01002 3.24139 -0.000634 0.002730 0.002144 10.55295 12.23171 0.96469 0.005161 0.000732 0.000175 1.50748 1.81096 7.61974 0.014347 0.007882 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-0.006279 -0.006310 -0.002919 11.80492 7.24120 3.70721 0.002339 0.000344 -0.005146 9.73173 8.37668 8.21459 -0.000076 0.000150 0.000131 7.78906 10.59960 2.45854 0.003292 -0.001780 0.003628 6.36121 12.49227 1.73574 0.010738 0.001852 0.014485 7.84433 1.45770 5.00769 0.000800 0.001861 0.001326 9.28557 12.96077 5.73729 0.003483 0.000530 0.003452 4.00885 2.73169 3.03550 -0.003985 0.005366 0.007281 2.82201 3.45546 0.95808 -0.007198 0.006124 0.001685 5.85631 1.52194 12.04834 -0.009868 -0.000590 0.007062 7.06083 0.87018 0.62047 -0.001337 0.000632 -0.002376 11.26517 6.58387 10.34902 0.001919 -0.001393 0.001996 3.73168 2.85132 12.19670 -0.008373 0.002924 -0.005242 ----------------------------------------------------------------------------------- total drift: -0.013050 -0.019585 0.022260 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4295814363 eV energy without entropy= -1428.4770527288 energy(sigma->0) = -1428.44540520 d Force = 0.7535061E-04[-0.166E-05, 0.152E-03] d Energy = 0.7690591E-04-0.156E-05 d Force = 0.4690595E+00[ 0.469E+00, 0.469E+00] d Ewald = 0.4690595E+00-0.288E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1943608E-03 (-0.9329594E-02) number of electron 692.0000017 magnetization augmentation part 29.5158881 magnetization free energy = -0.142842978403E+04 energy without entropy= -0.142847707137E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1532170E-03 (-0.1996606E-03) number of electron 692.0000017 magnetization augmentation part 29.5160035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9741 0.9741 free energy = -0.142842993725E+04 energy without entropy= -0.142847723388E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1151540E-04 (-0.5548166E-05) number of electron 692.0000017 magnetization augmentation part 29.5158850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4973 0.9743 2.0204 free energy = -0.142842992573E+04 energy without entropy= -0.142847717683E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 4) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.4224421E-06 (-0.2885059E-05) number of electron 692.0000017 magnetization augmentation part 29.5158850 magnetization free energy = -0.142842992615E+04 energy without entropy= -0.142847712192E+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 -55.1921 3 -55.2099 4 -57.1260 5 -55.0496 6 -55.2587 7 -55.2744 8 -55.1598 9 -57.1995 10 -57.2222 11 -55.3204 12 -54.3995 13 -54.2827 14 -55.8332 15 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7.33371 6.32544 0.004112 -0.003384 -0.002606 7.16620 6.85141 5.29486 -0.002300 -0.006462 -0.006159 6.37486 8.40478 7.20231 -0.003595 -0.000538 -0.002459 5.30895 8.60318 8.06741 -0.006956 0.002831 0.002454 4.15456 7.81838 8.02380 -0.005727 0.002588 0.003412 4.02414 6.72473 7.16544 0.002499 0.000292 -0.003176 3.15693 8.43060 8.94589 -0.006503 0.000560 -0.000020 5.11306 9.69515 9.04982 -0.002937 0.001856 -0.000848 3.05384 10.71536 10.02807 0.000215 -0.014328 -0.008199 1.69290 10.87494 9.74653 0.001092 -0.002323 -0.001841 1.02656 12.04477 10.09868 -0.010009 -0.009442 -0.005514 1.73253 13.11812 10.64790 0.002751 0.008533 0.004623 3.05852 12.91604 11.04410 -0.001586 0.002603 0.000181 3.71238 11.71750 10.76082 0.006756 -0.002230 0.002049 1.50528 3.63346 10.03943 0.000508 -0.004226 -0.004090 0.10553 3.06002 10.20921 0.000303 0.006967 0.009478 12.57451 3.57963 9.22539 0.003499 0.000979 -0.002040 12.96712 4.27446 8.13267 -0.001566 0.004629 -0.004527 0.90381 4.49050 7.84025 -0.000485 0.000741 -0.009048 1.86559 4.15455 8.72997 -0.000953 0.003551 -0.011368 11.07262 5.82738 7.92201 0.003362 -0.006102 -0.001970 10.86120 6.95061 7.00584 0.002464 -0.008010 0.004727 11.50227 6.66456 5.79158 0.002645 -0.006613 0.005781 12.29041 5.42026 5.97726 -0.000925 -0.001675 0.008280 11.37563 7.49099 4.67797 -0.004141 0.004597 0.003561 10.62207 8.63939 4.89822 -0.003769 0.004950 -0.002667 10.10263 8.97084 6.15178 -0.000487 0.004687 -0.001517 10.17973 8.13294 7.25122 0.001205 -0.003253 -0.003314 9.32974 10.22115 6.03221 -0.000012 -0.000112 -0.007212 10.09308 9.62887 3.92366 -0.002747 0.001810 0.004944 8.60930 11.65568 4.15249 -0.004033 -0.010294 -0.009803 7.81220 11.53970 3.00968 0.001240 -0.007388 -0.003840 7.01750 12.60910 2.59726 0.001855 -0.004302 -0.000798 7.02371 0.39406 3.34155 -0.001078 0.000610 0.000090 7.86068 0.52122 4.45522 -0.002463 -0.006763 -0.009783 8.65541 12.86603 4.85549 0.005945 -0.004407 0.005278 5.57676 1.74512 1.94100 0.005516 -0.001234 -0.005783 4.38934 2.47405 2.04643 0.003996 -0.003309 0.003722 3.74022 2.87206 0.88098 0.002215 -0.001559 0.003246 4.25658 2.53770 13.09653 0.004222 -0.001322 -0.003219 5.44237 1.80825 13.01559 0.006971 -0.006732 0.000265 6.12302 1.41899 0.69764 -0.002239 -0.001358 -0.000943 12.04467 6.83638 10.96514 -0.002096 -0.005405 -0.002869 3.39681 8.43098 1.83618 0.007873 0.012056 0.014088 6.19828 2.14200 8.84480 -0.000013 0.006301 0.008102 8.40550 7.43245 12.37529 -0.005885 -0.009437 -0.001765 13.41415 12.94921 4.39415 0.000053 0.000007 0.007265 12.28620 1.05064 10.90028 -0.007270 -0.003966 -0.008954 6.69954 5.59999 4.87088 0.015351 0.015961 0.003044 3.75834 9.59392 9.49110 0.002161 0.005633 -0.002557 12.04152 4.99324 7.32656 -0.005044 0.003384 -0.003471 9.30521 10.53848 4.67077 0.003600 -0.004943 0.006470 3.77632 11.03896 6.71881 0.001538 -0.001333 -0.000877 12.14503 4.82505 12.13295 -0.001179 -0.002005 -0.000420 12.53655 8.92477 10.06729 -0.000077 -0.001949 0.000538 3.08439 6.18648 2.45331 -0.003107 0.003967 0.007216 3.34254 10.42314 0.59074 -0.002077 -0.013365 0.004234 12.29496 11.43008 12.63150 0.012975 0.012903 -0.005638 7.73615 1.02853 10.22900 -0.003409 0.006032 0.002098 4.82740 3.82241 7.96760 0.003640 -0.000338 0.002474 9.74997 5.73199 13.30828 0.002536 0.003586 0.003378 6.49776 8.41643 11.40509 0.005423 0.002639 -0.005342 10.93810 2.75532 2.61631 -0.000558 0.000248 -0.004716 11.95270 11.23161 5.03840 0.001172 0.000277 0.001137 1.54496 1.25750 4.58977 0.000282 -0.002557 0.000506 10.33909 13.27533 10.28779 0.001152 0.001758 0.000194 2.27483 3.72071 11.00268 0.005736 -0.001589 0.000837 1.23679 1.00471 10.85032 -0.009406 0.012540 -0.002729 4.69265 4.39242 5.09052 -0.005044 -0.005353 0.001079 8.16240 7.41202 4.85873 -0.007650 -0.001682 0.001367 2.02081 8.02445 9.16219 0.005969 0.006028 -0.000548 5.92243 10.53898 9.38748 -0.004662 -0.003622 -0.004933 6.20103 1.46766 3.14371 -0.006031 0.012637 0.004158 10.52349 5.62279 9.00330 -0.000701 0.000608 -0.001259 13.03670 4.85502 5.19735 -0.003676 0.003699 0.001937 8.77702 10.83799 6.93986 -0.001436 -0.000000 0.002089 10.23775 9.65424 2.71639 -0.002091 -0.000457 0.001447 1.35689 9.84898 11.91128 -0.000714 -0.011030 0.002935 1.01607 5.21732 0.48978 -0.001766 0.004171 0.001722 5.23358 10.29694 2.41730 -0.001950 -0.001539 0.000906 5.38880 11.55960 4.54986 -0.004885 -0.005287 -0.000437 2.19455 9.17026 6.18283 0.009221 0.004714 -0.010990 2.05090 7.89639 4.05141 0.000831 0.006779 0.000478 6.49258 11.49900 6.69928 0.004658 -0.005377 -0.000770 7.52352 0.07781 7.71654 0.005757 0.002757 0.001795 3.62116 1.72380 8.52407 -0.001341 0.003188 0.005344 2.58395 13.08571 7.51693 -0.003641 -0.003496 0.002847 5.39329 6.19121 9.67928 -0.002210 0.003548 -0.005901 8.91597 3.28363 11.90238 0.003841 -0.001101 0.005108 10.28242 7.68674 0.79496 -0.001995 0.003325 0.002349 12.04368 9.40501 0.85543 -0.000715 0.003144 -0.003311 10.19850 11.43519 11.00945 0.004197 0.007260 -0.007415 8.44484 9.70625 10.91376 0.001225 0.000778 -0.002356 1.28643 11.79329 0.10325 0.007838 -0.003026 -0.004620 1.84331 12.47316 2.42758 0.004815 -0.001970 0.002948 11.10732 13.01018 3.24131 0.000140 0.002962 0.002115 10.55336 12.23189 0.96453 0.007263 0.000931 0.001436 1.50796 1.81083 7.61980 0.007552 0.003006 -0.000924 10.91954 12.17992 7.69115 -0.003209 -0.001338 0.000823 9.81266 1.09655 11.94164 -0.003744 -0.001291 -0.003509 9.16878 1.86423 0.71624 -0.004116 -0.000532 0.001159 13.29047 2.66444 1.64639 0.003730 0.001928 0.004247 0.49097 1.84335 12.88796 0.001499 0.000668 -0.002946 8.97026 4.03462 1.17410 -0.000148 -0.002655 -0.005504 7.04408 5.20451 2.20879 -0.001580 -0.003303 -0.002178 8.48577 4.13265 6.11506 0.000318 -0.001009 0.002560 10.39855 2.90457 5.07120 0.008684 -0.005145 0.002076 7.24969 9.05451 7.21419 -0.002330 0.001701 -0.001060 3.12849 6.10821 7.14433 -0.003845 -0.000607 0.001278 1.11826 10.07732 9.28293 -0.000590 -0.002019 -0.002339 13.42911 12.07382 9.93195 0.000179 0.001272 -0.001164 3.58735 0.31121 11.56490 -0.002687 0.003846 0.001859 4.74949 11.59199 11.05965 -0.002961 -0.003110 0.000608 13.25256 3.35987 11.22128 0.005961 0.000347 -0.004628 11.51930 3.41799 9.43976 -0.002874 0.000265 0.001204 1.17075 4.95424 6.88996 -0.003679 -0.007142 0.004003 2.91776 4.36406 8.54114 0.001975 -0.003877 -0.004546 11.80447 7.24115 3.70716 0.002707 0.000533 -0.004949 9.73151 8.37659 8.21459 -0.001960 0.001405 0.005082 7.78898 10.59973 2.45876 0.003173 -0.000017 0.004623 6.36130 12.49244 1.73600 0.004170 0.000496 0.005763 7.84430 1.45765 5.00760 0.001435 0.014012 0.009353 9.28548 12.96087 5.73738 0.004363 0.000224 0.004061 4.00917 2.73204 3.03575 -0.002839 0.004500 0.002202 2.82210 3.45565 0.95834 -0.011673 0.009050 0.001448 5.85570 1.52149 12.04846 -0.008253 -0.001256 0.002210 7.06068 0.87006 0.62038 -0.005699 0.002999 -0.002403 11.26525 6.58356 10.34931 -0.002205 -0.002647 -0.000930 3.73131 2.85118 12.19682 -0.006921 0.001938 -0.002615 ----------------------------------------------------------------------------------- total drift: -0.005947 -0.019406 0.025529 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4299261541 eV energy without entropy= -1428.4771219222 energy(sigma->0) = -1428.44565808 d Force = 0.3198478E-03[ 0.144E-03, 0.496E-03] d Energy = 0.3447178E-03-0.249E-04 d Force = 0.1658290E+00[ 0.166E+00, 0.166E+00] d Ewald = 0.1658290E+00-0.854E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000345 1 .order -0.000320 -0.000496 -0.000144 (g-gl).g = 0.118E-02 g.g = 0.167E-02 gl.gl = 0.136E-02 g(Force) = 0.167E-02 g(Stress)= 0.000E+00 ortho =-0.671E-05 gamma = 0.86127 trial = 0.29791 opt step = 0.41975 (harmonic = 0.41975) maximal distance =0.00137207 next E = -1428.429931 (d E = -0.00035) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2216329E-04 (-0.1588933E-02) number of electron 692.0000017 magnetization augmentation part 29.5159027 magnetization free energy = -0.142842994790E+04 energy without entropy= -0.142847704216E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2851087E-04 (-0.3564841E-04) number of electron 692.0000017 magnetization augmentation part 29.5159391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9322 0.9322 free energy = -0.142842997641E+04 energy without entropy= -0.142847705421E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 3) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.2321045E-05 (-0.7559846E-06) number of electron 692.0000017 magnetization augmentation part 29.5159391 magnetization free energy = -0.142842997408E+04 energy without entropy= -0.142847701914E+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 -55.1921 3 -55.2096 4 -57.1259 5 -55.0492 6 -55.2585 7 -55.2742 8 -55.1601 9 -57.2004 10 -57.2223 11 -55.3219 12 -54.4005 13 -54.2838 14 -55.8340 15 -54.3384 16 -54.4531 17 -55.6425 18 -54.2209 19 -54.3167 20 -55.3570 21 -54.3748 22 -54.2079 23 -57.3741 24 -55.4867 25 -55.4827 26 -57.4209 27 -55.3865 28 -55.4943 29 -55.4589 30 -55.3067 31 -57.3531 32 -57.4023 33 -55.2716 34 -54.0743 35 -54.0291 36 -55.3925 37 -53.8434 38 -54.1058 39 -55.5323 40 -54.0997 41 -54.2681 42 -55.2151 43 -54.2261 44 -54.0823 45 -57.2677 46 -55.2939 47 -55.3727 48 -57.2566 49 -55.2381 50 -55.4478 51 -55.2152 52 -55.1626 53 -56.9062 54 -57.4618 55 -55.3319 56 -54.1564 57 -54.2483 58 -55.6540 59 -54.1355 60 -54.2317 61 -55.9348 62 -54.3365 63 -54.5144 64 -55.3580 65 -54.6240 66 -54.4677 67 -57.1744 68 -55.3476 69 -55.3508 70 -57.2390 71 -55.1949 72 -55.2962 73 -55.3399 74 -55.2707 75 -57.2825 76 -57.1294 77 -55.2676 78 -54.1351 79 -54.1872 80 -55.7143 81 -54.0966 82 -54.1495 83 -56.4201 84 -54.9931 85 -54.9793 86 -56.0048 87 -55.1484 88 -54.5900 89 -57.8312 90 -55.5604 91 -55.5688 92 -57.6831 93 -55.3750 94 -55.4027 95 -55.3834 96 -55.3628 97 -57.3074 98 -57.2514 99 -55.3978 100 -54.4957 101 -54.3801 102 -55.8116 103 -54.2602 104 -54.4732 105 -55.4090 106 -53.7351 107 -53.8023 108 -53.6022 109 -53.9298 110 -53.9989 111 -70.2280 112 -70.5760 113 -70.8553 114 -70.8200 115 -70.6467 116 -70.5324 117 -70.5487 118 -70.6515 119 -71.1495 120 -70.7552 121 -77.2318 122 -75.7983 123 -75.7724 124 -75.9038 125 -75.9600 126 -76.8258 127 -76.0487 128 -76.1421 129 -76.0982 130 -76.1074 131 -77.2564 132 -76.0470 133 -75.8922 134 -75.4901 135 -75.7287 136 -77.1655 137 -75.8057 138 -75.9782 139 -75.9702 140 -75.8390 141 -77.0795 142 -76.6585 143 -76.4075 144 -76.0249 145 -75.9435 146 -37.9071 147 -38.0682 148 -37.5832 149 -37.5910 150 -37.7131 151 -37.7305 152 -37.4493 153 -37.4672 154 -37.7222 155 -37.6181 156 -38.3672 157 -38.1701 158 -37.2345 159 -37.3708 160 -36.9322 161 -37.2468 162 -37.2925 163 -37.3823 164 -37.5353 165 -37.3949 166 -38.2484 167 -38.0820 168 -37.1955 169 -37.6763 170 -37.3721 171 -37.3999 172 -37.5755 173 -37.6807 174 -37.9934 175 -37.8269 176 -38.1415 177 -38.2246 178 -37.2372 179 -37.6439 180 -37.3345 181 -37.1598 182 -37.8396 183 -38.0644 184 -38.1452 185 -37.7147 186 -38.2926 187 -38.3318 188 -37.6584 189 -37.6972 190 -37.5564 191 -37.7710 192 -36.8241 193 -37.0032 194 -37.2873 195 -37.5280 196 -39.8091 197 -36.7693 E-fermi : -0.3373 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 -22.6519 2.00000 3 -22.6303 2.00000 4 -22.5769 2.00000 5 -22.5760 2.00000 6 -22.5295 2.00000 7 -22.5163 2.00000 8 -22.4917 2.00000 9 -22.4246 2.00000 10 -22.3969 2.00000 11 -22.3559 2.00000 12 -22.3525 2.00000 13 -22.3071 2.00000 14 -22.2511 2.00000 15 -22.1815 2.00000 16 -22.0516 2.00000 17 -22.0388 2.00000 18 -21.9352 2.00000 19 -21.8810 2.00000 20 -21.8517 2.00000 21 -21.8351 2.00000 22 -21.8136 2.00000 23 -21.7568 2.00000 24 -21.6968 2.00000 25 -21.4663 2.00000 26 -20.2406 2.00000 27 -19.9025 2.00000 28 -19.8425 2.00000 29 -19.8334 2.00000 30 -19.7320 2.00000 31 -19.6941 2.00000 32 -19.6904 2.00000 33 -19.6554 2.00000 34 -19.6128 2.00000 35 -19.3380 2.00000 36 -18.1263 2.00000 37 -18.0557 2.00000 38 -17.9315 2.00000 39 -17.8929 2.00000 40 -17.7033 2.00000 41 -17.2438 2.00000 42 -17.0896 2.00000 43 -17.0738 2.00000 44 -16.9312 2.00000 45 -16.8594 2.00000 46 -16.8022 2.00000 47 -16.7260 2.00000 48 -16.6462 2.00000 49 -16.5484 2.00000 50 -16.3538 2.00000 51 -15.9790 2.00000 52 -15.9079 2.00000 53 -15.8162 2.00000 54 -15.7078 2.00000 55 -15.5770 2.00000 56 -15.3205 2.00000 57 -15.2387 2.00000 58 -15.2065 2.00000 59 -15.0320 2.00000 60 -14.9617 2.00000 61 -14.9466 2.00000 62 -14.7373 2.00000 63 -14.7057 2.00000 64 -14.6769 2.00000 65 -14.3794 2.00000 66 -14.2907 2.00000 67 -14.2477 2.00000 68 -14.1831 2.00000 69 -14.1519 2.00000 70 -14.1314 2.00000 71 -14.0439 2.00000 72 -13.9838 2.00000 73 -13.9414 2.00000 74 -13.9322 2.00000 75 -13.8820 2.00000 76 -13.8216 2.00000 77 -13.6651 2.00000 78 -13.5927 2.00000 79 -13.4452 2.00000 80 -13.3343 2.00000 81 -12.9966 2.00000 82 -12.8742 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-0.004106 -0.002507 0.000604 13.25279 3.35987 11.22113 0.003364 0.002409 0.003177 11.51929 3.41803 9.43978 -0.000599 0.000456 0.001114 1.17062 4.95402 6.88968 -0.003435 -0.007645 0.004650 2.91775 4.36378 8.54075 0.005256 -0.003239 -0.005430 11.80428 7.24113 3.70714 0.002787 0.000568 -0.004862 9.73142 8.37655 8.21458 -0.002653 0.001842 0.006969 7.78895 10.59979 2.45885 0.003163 0.000589 0.005049 6.36134 12.49251 1.73611 0.001537 0.000036 0.002320 7.84429 1.45762 5.00757 0.001846 0.018648 0.012493 9.28544 12.96091 5.73742 0.004648 0.000171 0.004212 4.00930 2.73219 3.03585 -0.002228 0.004305 0.000171 2.82214 3.45572 0.95845 -0.013203 0.010205 0.001415 5.85545 1.52131 12.04850 -0.007727 -0.001681 0.000255 7.06061 0.87001 0.62034 -0.007222 0.003791 -0.002373 11.26529 6.58343 10.34942 -0.003825 -0.003253 -0.001980 3.73116 2.85113 12.19687 -0.006382 0.001456 -0.001385 ----------------------------------------------------------------------------------- total drift: -0.013796 -0.024699 0.015768 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4299740848 eV energy without entropy= -1428.4770191356 energy(sigma->0) = -1428.44565577 d Force = 0.4157583E-04[ 0.243E-04, 0.589E-04] d Energy = 0.4793068E-04-0.635E-05 d Force = 0.6772444E-01[ 0.677E-01, 0.678E-01] d Ewald = 0.6772417E-01 0.270E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1855243E-03 (-0.5044054E-02) number of electron 692.0000017 magnetization augmentation part 29.5156825 magnetization free energy = -0.142843016193E+04 energy without entropy= -0.142847721523E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.8588075E-04 (-0.1134907E-03) number of electron 692.0000017 magnetization augmentation part 29.5159272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9662 0.9662 free energy = -0.142843024781E+04 energy without entropy= -0.142847730866E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 3) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.7077062E-05 (-0.3473523E-05) number of electron 692.0000017 magnetization augmentation part 29.5159272 magnetization free energy = -0.142843024073E+04 energy without entropy= -0.142847729725E+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 -55.1926 3 -55.2101 4 -57.1260 5 -55.0495 6 -55.2593 7 -55.2749 8 -55.1606 9 -57.1998 10 -57.2222 11 -55.3214 12 -54.4004 13 -54.2838 14 -55.8348 15 -54.3381 16 -54.4529 17 -55.6429 18 -54.2211 19 -54.3169 20 -55.3570 21 -54.3749 22 -54.2081 23 -57.3750 24 -55.4866 25 -55.4827 26 -57.4212 27 -55.3866 28 -55.4943 29 -55.4589 30 -55.3070 31 -57.3528 32 -57.4022 33 -55.2717 34 -54.0744 35 -54.0293 36 -55.3922 37 -53.8435 38 -54.1059 39 -55.5312 40 -54.0991 41 -54.2676 42 -55.2145 43 -54.2257 44 -54.0815 45 -57.2675 46 -55.2936 47 -55.3725 48 -57.2568 49 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130 -76.1070 131 -77.2590 132 -76.0471 133 -75.8925 134 -75.4898 135 -75.7282 136 -77.1680 137 -75.8070 138 -75.9772 139 -75.9724 140 -75.8394 141 -77.0789 142 -76.6583 143 -76.4073 144 -76.0236 145 -75.9434 146 -37.9097 147 -38.0703 148 -37.5852 149 -37.5940 150 -37.7180 151 -37.7334 152 -37.4493 153 -37.4670 154 -37.7224 155 -37.6171 156 -38.3652 157 -38.1687 158 -37.2338 159 -37.3719 160 -36.9309 161 -37.2462 162 -37.2899 163 -37.3820 164 -37.5336 165 -37.3940 166 -38.2454 167 -38.0820 168 -37.1935 169 -37.6752 170 -37.3701 171 -37.3987 172 -37.5743 173 -37.6801 174 -37.9915 175 -37.8246 176 -38.1410 177 -38.2237 178 -37.2375 179 -37.6469 180 -37.3351 181 -37.1618 182 -37.8425 183 -38.0628 184 -38.1474 185 -37.7150 186 -38.2906 187 -38.3304 188 -37.6598 189 -37.6980 190 -37.5521 191 -37.7718 192 -36.8234 193 -37.0009 194 -37.2886 195 -37.5277 196 -39.8111 197 -36.7685 E-fermi : -0.3372 XC(G=0): -7.3938 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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2.00000 300 -2.6351 2.00000 301 -2.5897 2.00000 302 -2.5786 2.00000 303 -2.5501 2.00000 304 -2.5166 2.00000 305 -2.4654 2.00000 306 -2.4448 2.00000 307 -2.4249 2.00000 308 -2.3408 2.00000 309 -2.3282 2.00000 310 -2.3252 2.00000 311 -2.3055 2.00000 312 -2.2754 2.00000 313 -2.2580 2.00000 314 -2.2377 2.00000 315 -2.1897 2.00000 316 -2.1702 2.00000 317 -2.1403 2.00000 318 -2.0253 2.00000 319 -1.9375 2.00000 320 -1.8890 2.00000 321 -1.8456 2.00000 322 -1.8191 2.00000 323 -1.8016 2.00000 324 -1.7668 2.00000 325 -1.7549 2.00000 326 -1.7435 2.00000 327 -1.7296 2.00000 328 -1.6973 2.00000 329 -1.6422 2.00000 330 -1.5975 2.00000 331 -1.5893 2.00000 332 -1.5160 2.00000 333 -1.5033 2.00000 334 -1.4504 2.00000 335 -1.4445 2.00000 336 -1.4201 2.00000 337 -1.4018 2.00000 338 -1.3644 2.00000 339 -1.3497 2.00000 340 -1.2748 2.00000 341 -1.1580 2.00000 342 -0.8500 2.00173 343 -0.6793 2.03619 344 -0.5954 2.06968 345 -0.4963 1.97789 346 -0.4757 1.91451 347 0.5308 -0.00000 348 0.6394 -0.00000 349 0.8327 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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 -0.004 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 -0.004 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 8.397 -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 9.121 -4.355 -0.449 -0.029 -0.317 -0.105 -0.003 -0.071 -4.355 2.231 0.283 0.051 0.243 0.067 0.003 0.046 -0.449 0.283 1.880 -0.203 0.251 0.203 -0.040 0.036 -0.029 0.051 -0.203 1.400 0.206 -0.040 0.119 0.027 -0.317 0.243 0.251 0.206 1.532 0.035 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5849336 -13.7101912 -17.1534883 1.2393155 -1.2887683 4.2277468 in kB -12.2426161 -9.0314343 -11.2996676 0.8163851 -0.8489616 2.7849807 external PRESSURE = -10.8579060 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.57738 5.94321 11.88528 0.000498 -0.004169 0.003012 0.27862 6.63484 12.48006 0.008739 0.002675 0.006952 0.37679 7.90517 11.89427 0.004172 0.000886 0.003588 12.76955 8.02358 10.86135 0.000798 -0.001228 0.001420 1.30888 8.84304 12.32363 -0.001407 -0.002363 0.000083 2.12106 8.42626 13.37160 -0.000462 0.001646 0.003875 2.03660 7.14645 0.46821 -0.001404 -0.002566 0.003881 1.11855 6.19982 0.02940 -0.003017 -0.000873 0.003583 2.88850 7.11472 1.68450 -0.006833 0.003243 -0.000154 3.02376 9.25342 0.73737 -0.008694 -0.010636 -0.003242 3.65232 9.01204 3.10959 -0.001120 -0.002658 -0.004772 4.59116 10.03137 3.25419 0.000420 -0.000475 0.001678 4.67462 10.74387 4.45162 0.008841 0.006175 0.000229 3.81422 10.41494 5.49718 -0.001605 0.002351 0.003175 2.87760 9.38277 5.35943 -0.005986 -0.001754 0.004582 2.79657 8.68230 4.17004 -0.003198 0.001170 0.006575 4.46435 12.20756 7.02374 0.005126 -0.002429 0.001143 5.85285 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3.70704 0.000763 0.001910 -0.000314 9.73124 8.37653 8.21469 -0.000850 0.000718 0.003579 7.78896 10.59988 2.45907 0.002391 -0.003835 0.001631 6.36142 12.49262 1.73630 -0.001575 -0.000836 -0.001969 7.84430 1.45788 5.00771 0.001864 0.008765 0.006262 9.28546 12.96097 5.73754 0.005591 -0.000012 0.005359 4.00945 2.73247 3.03600 -0.000857 0.003395 -0.001465 2.82199 3.45599 0.95862 -0.006513 0.005984 0.000948 5.85496 1.52101 12.04858 -0.004807 -0.003491 -0.003765 7.06040 0.87000 0.62025 -0.005784 0.002644 -0.002271 11.26528 6.58319 10.34957 -0.006540 -0.004458 -0.004150 3.73084 2.85107 12.19693 -0.004719 0.000467 0.000164 ----------------------------------------------------------------------------------- total drift: -0.018180 -0.021078 0.010138 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4302407339 eV energy without entropy= -1428.4772972548 energy(sigma->0) = -1428.44592624 d Force = 0.2687456E-03[ 0.158E-03, 0.379E-03] d Energy = 0.2666491E-03 0.210E-05 d Force =-0.8001111E-01[-0.802E-01,-0.798E-01] d Ewald =-0.8001147E-01 0.358E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000267 1 .order -0.000269 -0.000379 -0.000158 (g-gl).g = 0.932E-03 g.g = 0.107E-02 gl.gl = 0.167E-02 g(Force) = 0.107E-02 g(Stress)= 0.000E+00 ortho = 0.199E-03 gamma = 0.55783 trial = 0.32228 opt step = 0.55329 (harmonic = 0.55329) maximal distance =0.00113185 next E = -1428.430300 (d E = -0.00033) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.8846182E-05 (-0.2565718E-02) number of electron 692.0000018 magnetization augmentation part 29.5157395 magnetization free energy = -0.142843025666E+04 energy without entropy= -0.142847733562E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3987338E-04 (-0.5510306E-04) number of electron 692.0000018 magnetization augmentation part 29.5159166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0459 1.0459 free energy = -0.142843029653E+04 energy without entropy= -0.142847739065E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.3327077E-05 (-0.1766786E-05) number of electron 692.0000018 magnetization augmentation part 29.5159166 magnetization free energy = -0.142843029320E+04 energy without entropy= -0.142847738791E+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 -55.1929 3 -55.2103 4 -57.1266 5 -55.0496 6 -55.2596 7 -55.2752 8 -55.1607 9 -57.1994 10 -57.2218 11 -55.3204 12 -54.3995 13 -54.2831 14 -55.8346 15 -54.3372 16 -54.4519 17 -55.6431 18 -54.2213 19 -54.3171 20 -55.3571 21 -54.3752 22 -54.2083 23 -57.3753 24 -55.4865 25 -55.4826 26 -57.4212 27 -55.3869 28 -55.4943 29 -55.4589 30 -55.3072 31 -57.3526 32 -57.4021 33 -55.2721 34 -54.0746 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.57726 5.94318 11.88534 0.000142 -0.015334 0.008508 0.27859 6.63475 12.48021 0.008153 -0.002560 0.010162 0.37689 7.90498 11.89450 -0.003964 0.002189 -0.004479 12.76948 8.02330 10.86147 0.004016 0.008043 -0.002369 1.30891 8.84292 12.32371 -0.000991 -0.007018 0.002142 2.12095 8.42609 13.37169 0.000875 0.003234 0.004139 2.03638 7.14633 0.46834 0.003891 -0.001212 0.009192 1.11845 6.19969 0.02973 -0.008559 0.000925 -0.003379 2.88824 7.11462 1.68469 -0.002239 0.009769 0.004130 3.02366 9.25332 0.73726 -0.006841 -0.021276 0.007292 3.65224 9.01197 3.10974 0.002222 0.001545 -0.006356 4.59121 10.03130 3.25419 -0.004113 -0.003819 0.004272 4.67478 10.74386 4.45149 -0.001907 0.001162 0.010685 3.81420 10.41506 5.49730 -0.001837 -0.003497 -0.008423 2.87740 9.38278 5.35949 0.007917 0.008317 -0.001542 2.79644 8.68232 4.17007 -0.000451 0.005925 0.011008 4.46432 12.20768 7.02382 0.011068 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-0.008571 4.02388 6.72449 7.16498 -0.005697 0.002782 0.004018 3.15624 8.43048 8.94573 0.018193 0.005574 -0.005481 5.11254 9.69528 9.04960 -0.002289 -0.010029 -0.010868 3.05353 10.71472 10.02791 0.005841 0.010176 0.006677 1.69262 10.87482 9.74640 -0.003082 -0.009620 -0.005827 1.02610 12.04447 10.09849 0.015983 0.008679 0.005350 1.73248 13.11799 10.64804 -0.016218 0.003576 -0.003334 3.05810 12.91565 11.04438 0.007456 -0.000620 0.002038 3.71219 11.71706 10.76123 -0.012428 -0.013115 -0.008982 1.50571 3.63314 10.03853 0.004728 0.003821 0.003259 0.10574 3.06040 10.20951 0.013551 -0.008293 -0.031183 12.57475 3.57961 9.22525 -0.008557 0.006698 -0.002497 12.96685 4.27449 8.13216 0.005557 -0.003655 0.003967 0.90370 4.48999 7.83928 -0.010120 -0.001496 -0.003060 1.86576 4.15417 8.72864 -0.007273 -0.006887 0.001513 11.07249 5.82723 7.92190 -0.004579 -0.003402 0.002923 10.86093 6.95034 7.00605 0.002350 0.001082 -0.005667 11.50201 6.66433 5.79164 -0.006037 0.007248 0.002851 12.28995 5.42018 5.97730 -0.001036 0.002635 -0.003259 11.37512 7.49109 4.67807 0.000557 -0.002338 -0.001214 10.62164 8.63962 4.89826 0.000448 -0.005127 0.002629 10.10229 8.97093 6.15191 0.000867 -0.000334 0.000189 10.17951 8.13276 7.25132 -0.002817 0.001564 -0.002051 9.32943 10.22125 6.03218 -0.005423 0.004371 0.010399 10.09274 9.62895 3.92385 -0.000710 0.003509 -0.004678 8.60910 11.65570 4.15235 0.005200 -0.000513 0.011456 7.81203 11.53978 3.00983 -0.000122 -0.002900 -0.004111 7.01741 12.60920 2.59740 0.006103 0.004554 0.010203 7.02368 0.39433 3.34170 -0.005151 -0.000716 -0.007248 7.86071 0.52125 4.45515 0.003199 0.007817 0.008563 8.65553 12.86612 4.85577 -0.003783 -0.009169 -0.009940 5.57702 1.74539 1.94094 -0.004007 0.003293 0.001130 4.38963 2.47436 2.04665 -0.000238 0.001005 0.003132 3.74025 2.87233 0.88124 -0.005140 0.001760 0.004380 4.25629 2.53755 13.09663 -0.000500 0.000969 -0.002710 5.44197 1.80781 13.01560 -0.007018 -0.000450 0.004813 6.12260 1.41888 0.69757 0.007776 -0.005603 -0.000317 12.04455 6.83569 10.96540 0.000659 0.003624 -0.003562 3.39661 8.43103 1.83673 -0.004961 -0.008582 -0.001003 6.19841 2.14215 8.84569 0.002787 -0.004988 0.007286 8.40568 7.43265 12.37501 0.005877 0.008652 0.002740 13.41476 12.94920 4.39421 -0.003997 -0.004611 -0.000649 12.28628 1.05073 10.89998 -0.005520 -0.003905 -0.004918 6.69952 5.60041 4.87033 -0.014114 0.000531 0.004044 3.75807 9.59384 9.49089 -0.005696 0.000893 -0.001357 12.04109 4.99338 7.32621 0.006436 -0.013231 0.006924 9.30508 10.53861 4.67106 -0.000207 -0.002063 -0.005815 3.77646 11.03942 6.71882 -0.003746 -0.004265 -0.001191 12.14463 4.82461 12.13339 0.004310 0.014119 -0.003153 12.53662 8.92426 10.06747 0.001682 -0.017265 0.011845 3.08344 6.18672 2.45463 -0.007599 0.002630 0.006127 3.34275 10.42226 0.59070 0.003193 0.012232 -0.005127 12.29624 11.43057 12.63140 -0.008768 -0.011900 -0.012144 7.73567 1.02873 10.23049 0.003317 -0.010518 0.008579 4.82810 3.82237 7.96754 0.005378 -0.001425 0.002412 9.75021 5.73285 13.30887 -0.012070 0.007789 -0.008482 6.49866 8.41708 11.40381 0.011926 -0.003874 -0.006014 10.93798 2.75534 2.61607 0.006982 -0.002346 0.000975 11.95276 11.23190 5.03824 -0.003897 -0.006215 -0.002906 1.54597 1.25685 4.58994 0.008834 0.001499 -0.000754 10.33902 13.27576 10.28740 -0.002011 0.001327 -0.001459 2.27566 3.72060 11.00167 0.001318 -0.002958 -0.010437 1.23668 1.00517 10.85013 0.007554 -0.009499 0.000025 4.69229 4.39214 5.09020 0.003586 0.007414 0.003276 8.16172 7.41211 4.85817 0.002501 0.007834 -0.003060 2.02047 8.02451 9.16215 -0.014493 -0.000143 0.003758 5.92198 10.53899 9.38690 -0.000791 0.004702 -0.001684 6.20120 1.46839 3.14377 0.003268 0.002486 0.003674 10.52329 5.62250 9.00312 0.000284 -0.000752 0.000604 13.03608 4.85523 5.19701 -0.001472 -0.000629 0.002120 8.77671 10.83815 6.94007 0.003299 -0.005803 -0.007560 10.23745 9.65442 2.71648 -0.004170 -0.000032 0.009275 1.35717 9.84803 11.91141 -0.000406 0.001255 -0.001828 1.01546 5.21712 0.49059 -0.001724 -0.001561 0.005991 5.23324 10.29643 2.41729 0.004516 0.000100 -0.006608 5.38888 11.55929 4.54967 0.000962 0.000251 -0.000825 2.19465 9.17113 6.18280 -0.003151 -0.000431 0.000222 2.05046 7.89725 4.05172 -0.009376 -0.005266 -0.002633 6.49280 11.49917 6.69943 0.001589 -0.002991 -0.000512 7.52370 0.07792 7.71727 0.004826 0.001457 0.000665 3.62131 1.72357 8.52528 -0.000833 0.002193 0.005177 2.58417 13.08564 7.51739 0.001354 -0.001021 0.003261 5.39415 6.19182 9.67867 0.004459 -0.001687 -0.000932 8.91573 3.28377 11.90362 -0.002348 0.003801 0.001196 10.28208 7.68766 0.79536 -0.000589 0.003904 0.001832 12.04375 9.40544 0.85556 0.005446 0.001899 0.005395 10.20003 11.43525 11.00890 0.005748 0.003156 -0.003112 8.44576 9.70647 10.91320 0.004308 0.002445 -0.002396 1.28744 11.79309 0.10305 -0.004133 0.000452 0.005170 1.84411 12.47283 2.42781 0.001660 -0.001076 0.002539 11.10793 13.01048 3.24125 0.004784 0.001805 -0.002318 10.55415 12.23217 0.96435 0.006344 0.001213 0.001907 1.50879 1.81065 7.61987 -0.008393 -0.008576 -0.000335 10.91943 12.18028 7.69090 -0.003903 -0.001587 0.000637 9.81275 1.09633 11.94153 0.000747 0.000465 -0.000903 9.16867 1.86393 0.71606 0.000972 -0.000945 -0.002089 13.29041 2.66460 1.64657 -0.003200 -0.001536 -0.003801 0.49104 1.84351 12.88790 -0.002201 0.000996 -0.001404 8.97009 4.03412 1.17355 -0.002488 -0.002079 0.004333 7.04370 5.20389 2.20806 -0.000388 -0.003412 -0.000883 8.48553 4.13295 6.11471 -0.001154 0.000700 -0.005559 10.39878 2.90483 5.07106 -0.002572 0.001952 -0.002828 7.24895 9.05478 7.21389 -0.001277 0.000966 -0.002590 3.12805 6.10778 7.14398 0.003332 0.003878 0.000748 1.11791 10.07732 9.28249 0.000415 -0.000405 -0.001160 13.42913 12.07404 9.93165 -0.014194 -0.000209 -0.003819 3.58682 0.31079 11.56514 -0.000459 0.005772 0.003916 4.74900 11.59115 11.06017 0.003627 -0.002109 0.003144 13.25347 3.35991 11.22083 -0.002535 0.007080 0.020117 11.51925 3.41813 9.43986 0.006789 0.001561 0.000070 1.17019 4.95327 6.88909 0.000510 -0.001578 -0.007617 2.91789 4.36299 8.53960 0.006117 -0.002338 -0.006626 11.80389 7.24109 3.70696 -0.000743 0.002941 0.003137 9.73112 8.37651 8.21476 0.000505 -0.000075 0.000969 7.78896 10.59994 2.45922 0.001791 -0.007009 -0.000888 6.36147 12.49269 1.73644 -0.003818 -0.001417 -0.005040 7.84431 1.45806 5.00781 0.001913 0.001202 0.001464 9.28548 12.96101 5.73763 0.006181 -0.000135 0.006041 4.00956 2.73268 3.03611 0.000109 0.002764 -0.002648 2.82188 3.45618 0.95875 -0.001515 0.002834 0.000560 5.85460 1.52080 12.04863 -0.002655 -0.004733 -0.006808 7.06025 0.86999 0.62018 -0.004654 0.001829 -0.002241 11.26527 6.58302 10.34967 -0.008602 -0.005380 -0.005851 3.73061 2.85103 12.19697 -0.003468 -0.000201 0.001294 ----------------------------------------------------------------------------------- total drift: -0.019512 -0.024179 0.014446 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4302932034 eV energy without entropy= -1428.4773879114 energy(sigma->0) = -1428.44599144 d Force = 0.5545407E-04[-0.257E-05, 0.113E-03] d Energy = 0.5246954E-04 0.298E-05 d Force =-0.5762366E-01[-0.577E-01,-0.575E-01] d Ewald =-0.5762323E-01-0.421E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1143852E-03 (-0.4484541E-02) number of electron 692.0000018 magnetization augmentation part 29.5157565 magnetization free energy = -0.142843041092E+04 energy without entropy= -0.142847750902E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.7434422E-04 (-0.9700476E-04) number of electron 692.0000018 magnetization augmentation part 29.5159057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9727 0.9727 free energy = -0.142843048526E+04 energy without entropy= -0.142847760387E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 3) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.5575836E-05 (-0.2602641E-05) number of electron 692.0000018 magnetization augmentation part 29.5159057 magnetization free energy = -0.142843047968E+04 energy without entropy= -0.142847759998E+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 -55.1930 3 -55.2103 4 -57.1267 5 -55.0496 6 -55.2601 7 -55.2758 8 -55.1609 9 -57.1991 10 -57.2210 11 -55.3198 12 -54.3989 13 -54.2824 14 -55.8344 15 -54.3365 16 -54.4514 17 -55.6430 18 -54.2214 19 -54.3174 20 -55.3572 21 -54.3754 22 -54.2083 23 -57.3749 24 -55.4865 25 -55.4825 26 -57.4218 27 -55.3867 28 -55.4940 29 -55.4586 30 -55.3071 31 -57.3530 32 -57.4018 33 -55.2718 34 -54.0745 35 -54.0296 36 -55.3921 37 -53.8439 38 -54.1061 39 -55.5307 40 -54.0992 41 -54.2676 42 -55.2147 43 -54.2259 44 -54.0815 45 -57.2672 46 -55.2933 47 -55.3723 48 -57.2568 49 -55.2380 50 -55.4476 51 -55.2151 52 -55.1627 53 -56.9060 54 -57.4629 55 -55.3318 56 -54.1560 57 -54.2482 58 -55.6547 59 -54.1357 60 -54.2320 61 -55.9352 62 -54.3366 63 -54.5141 64 -55.3576 65 -54.6238 66 -54.4678 67 -57.1760 68 -55.3475 69 -55.3503 70 -57.2383 71 -55.1947 72 -55.2965 73 -55.3403 74 -55.2713 75 -57.2836 76 -57.1295 77 -55.2691 78 -54.1363 79 -54.1890 80 -55.7164 81 -54.0981 82 -54.1508 83 -56.4202 84 -54.9933 85 -54.9799 86 -56.0056 87 -55.1479 88 -54.5907 89 -57.8315 90 -55.5598 91 -55.5680 92 -57.6829 93 -55.3750 94 -55.4019 95 -55.3829 96 -55.3630 97 -57.3074 98 -57.2517 99 -55.3979 100 -54.4953 101 -54.3799 102 -55.8105 103 -54.2604 104 -54.4732 105 -55.4080 106 -53.7345 107 -53.8026 108 -53.6020 109 -53.9291 110 -53.9983 111 -70.2311 112 -70.5709 113 -70.8583 114 -70.8192 115 -70.6469 116 -70.5327 117 -70.5508 118 -70.6530 119 -71.1517 120 -70.7574 121 -77.2340 122 -75.7976 123 -75.7723 124 -75.9032 125 -75.9599 126 -76.8240 127 -76.0501 128 -76.1424 129 -76.0975 130 -76.1069 131 -77.2604 132 -76.0464 133 -75.8928 134 -75.4892 135 -75.7283 136 -77.1723 137 -75.8092 138 -75.9760 139 -75.9724 140 -75.8390 141 -77.0783 142 -76.6583 143 -76.4073 144 -76.0231 145 -75.9437 146 -37.9126 147 -38.0724 148 -37.5849 149 -37.5965 150 -37.7217 151 -37.7342 152 -37.4484 153 -37.4658 154 -37.7223 155 -37.6174 156 -38.3624 157 -38.1669 158 -37.2353 159 -37.3732 160 -36.9299 161 -37.2457 162 -37.2877 163 -37.3806 164 -37.5335 165 -37.3949 166 -38.2444 167 -38.0798 168 -37.1917 169 -37.6755 170 -37.3699 171 -37.3982 172 -37.5743 173 -37.6803 174 -37.9898 175 -37.8232 176 -38.1392 177 -38.2229 178 -37.2390 179 -37.6465 180 -37.3361 181 -37.1621 182 -37.8414 183 -38.0626 184 -38.1498 185 -37.7135 186 -38.2886 187 -38.3280 188 -37.6623 189 -37.6972 190 -37.5478 191 -37.7706 192 -36.8230 193 -36.9980 194 -37.2890 195 -37.5298 196 -39.8126 197 -36.7678 E-fermi : -0.3374 XC(G=0): -7.3939 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9515 2.00000 2 -22.6604 2.00000 3 -22.6334 2.00000 4 -22.5833 2.00000 5 -22.5793 2.00000 6 -22.5301 2.00000 7 -22.5129 2.00000 8 -22.4918 2.00000 9 -22.4253 2.00000 10 -22.3973 2.00000 11 -22.3562 2.00000 12 -22.3530 2.00000 13 -22.3095 2.00000 14 -22.2463 2.00000 15 -22.1816 2.00000 16 -22.0533 2.00000 17 -22.0390 2.00000 18 -21.9340 2.00000 19 -21.8817 2.00000 20 -21.8515 2.00000 21 -21.8369 2.00000 22 -21.8151 2.00000 23 -21.7578 2.00000 24 -21.6958 2.00000 25 -21.4634 2.00000 26 -20.2440 2.00000 27 -19.9069 2.00000 28 -19.8431 2.00000 29 -19.8354 2.00000 30 -19.7322 2.00000 31 -19.6943 2.00000 32 -19.6855 2.00000 33 -19.6583 2.00000 34 -19.6158 2.00000 35 -19.3398 2.00000 36 -18.1253 2.00000 37 -18.0545 2.00000 38 -17.9303 2.00000 39 -17.8924 2.00000 40 -17.7066 2.00000 41 -17.2437 2.00000 42 -17.0886 2.00000 43 -17.0729 2.00000 44 -16.9305 2.00000 45 -16.8586 2.00000 46 -16.8013 2.00000 47 -16.7253 2.00000 48 -16.6452 2.00000 49 -16.5482 2.00000 50 -16.3531 2.00000 51 -15.9793 2.00000 52 -15.9090 2.00000 53 -15.8174 2.00000 54 -15.7080 2.00000 55 -15.5776 2.00000 56 -15.3197 2.00000 57 -15.2361 2.00000 58 -15.2041 2.00000 59 -15.0304 2.00000 60 -14.9629 2.00000 61 -14.9475 2.00000 62 -14.7374 2.00000 63 -14.7057 2.00000 64 -14.6777 2.00000 65 -14.3791 2.00000 66 -14.2901 2.00000 67 -14.2454 2.00000 68 -14.1826 2.00000 69 -14.1509 2.00000 70 -14.1309 2.00000 71 -14.0428 2.00000 72 -13.9827 2.00000 73 -13.9404 2.00000 74 -13.9318 2.00000 75 -13.8822 2.00000 76 -13.8220 2.00000 77 -13.6648 2.00000 78 -13.5922 2.00000 79 -13.4453 2.00000 80 -13.3341 2.00000 81 -12.9978 2.00000 82 -12.8750 2.00000 83 -12.8478 2.00000 84 -12.7412 2.00000 85 -12.6142 2.00000 86 -12.5222 2.00000 87 -12.5105 2.00000 88 -12.4567 2.00000 89 -12.4012 2.00000 90 -12.2402 2.00000 91 -12.1308 2.00000 92 -11.9615 2.00000 93 -11.9221 2.00000 94 -11.6965 2.00000 95 -11.6650 2.00000 96 -11.5737 2.00000 97 -11.4203 2.00000 98 -11.4064 2.00000 99 -11.2739 2.00000 100 -11.1628 2.00000 101 -11.1265 2.00000 102 -11.0237 2.00000 103 -10.9965 2.00000 104 -10.9532 2.00000 105 -10.9342 2.00000 106 -10.8520 2.00000 107 -10.7899 2.00000 108 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-0.000058 0.001937 0.005227 2.58426 13.08559 7.51760 -0.000377 -0.000181 0.003395 5.39450 6.19204 9.67842 0.007510 -0.003657 0.001722 8.91562 3.28386 11.90410 -0.004514 0.005173 -0.000141 10.28195 7.68805 0.79554 -0.000780 0.000107 0.004858 12.04385 9.40563 0.85567 0.005589 0.001243 0.006631 10.20067 11.43534 11.00864 0.005652 0.000652 -0.001364 8.44616 9.70659 10.91296 0.005160 0.002009 -0.001672 1.28779 11.79302 0.10303 -0.005756 0.000681 0.006411 1.84444 12.47269 2.42794 -0.001096 -0.001014 0.001445 11.10821 13.01063 3.24121 0.003442 0.001965 -0.002406 10.55454 12.23229 0.96431 0.002524 0.000810 0.000307 1.50901 1.81049 7.61989 -0.006700 -0.006884 -0.000363 10.91932 12.18039 7.69082 0.001421 0.002463 -0.000091 9.81277 1.09625 11.94145 0.001853 0.001078 0.000201 9.16864 1.86380 0.71597 -0.000378 -0.000995 -0.001495 13.29036 2.66464 1.64660 -0.003005 -0.001193 -0.003012 0.49105 1.84359 12.88785 -0.002512 0.001171 -0.000462 8.97000 4.03390 1.17339 -0.002218 -0.002065 0.002716 7.04355 5.20361 2.20778 -0.001487 -0.002339 -0.003257 8.48543 4.13307 6.11453 -0.001464 0.001099 -0.006821 10.39886 2.90493 5.07098 -0.004537 0.003061 -0.003467 7.24867 9.05489 7.21374 -0.004138 -0.000923 -0.002544 3.12793 6.10767 7.14386 0.003271 0.004092 0.000763 1.11779 10.07731 9.28231 -0.001245 -0.002894 -0.002451 13.42896 12.07412 9.93149 -0.008451 -0.001077 -0.003055 3.58661 0.31073 11.56529 0.000901 0.004776 0.004186 4.74886 11.59082 11.06040 0.001177 -0.002207 0.002052 13.25378 3.36001 11.22093 -0.000147 0.004956 0.011630 11.51931 3.41820 9.43991 0.005717 0.001537 0.000362 1.16998 4.95287 6.88871 0.001210 0.000237 -0.011565 2.91803 4.36256 8.53894 0.000697 -0.003044 -0.006288 11.80368 7.24110 3.70691 -0.001706 0.003288 0.005467 9.73097 8.37649 8.21486 0.002111 -0.001184 -0.002558 7.78898 10.59993 2.45939 0.000750 -0.009713 -0.003858 6.36150 12.49276 1.73655 -0.002501 -0.001219 -0.003216 7.84435 1.45829 5.00795 0.002309 -0.005212 -0.002157 9.28557 12.96106 5.73780 0.002866 -0.001328 0.000935 4.00970 2.73295 3.03622 0.000767 0.002297 -0.002146 2.82173 3.45645 0.95891 0.003627 -0.000492 0.000434 5.85415 1.52048 12.04861 -0.002050 -0.005039 -0.006207 7.06002 0.87000 0.62007 0.001070 -0.001878 -0.002493 11.26516 6.58275 10.34972 -0.006878 -0.004492 -0.004913 3.73029 2.85098 12.19703 -0.002150 -0.000897 0.001801 ----------------------------------------------------------------------------------- total drift: -0.014651 -0.021956 0.017470 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4304796841 eV energy without entropy= -1428.4775999811 energy(sigma->0) = -1428.44618645 d Force = 0.1877629E-03[ 0.123E-03, 0.252E-03] d Energy = 0.1864806E-03 0.128E-05 d Force =-0.1425435E+00[-0.143E+00,-0.143E+00] d Ewald =-0.1425431E+00-0.357E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000186 1 .order -0.000188 -0.000252 -0.000123 (g-gl).g = 0.119E-02 g.g = 0.102E-02 gl.gl = 0.107E-02 g(Force) = 0.102E-02 g(Stress)= 0.000E+00 ortho =-0.111E-04 gamma = 1.11519 trial = 0.25007 opt step = 0.49004 (harmonic = 0.49004) maximal distance =0.00128737 next E = -1428.430540 (d E = -0.00025) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1178936E-04 (-0.4108461E-02) number of electron 692.0000019 magnetization augmentation part 29.5157932 magnetization free energy = -0.142843047347E+04 energy without entropy= -0.142847759942E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.6560206E-04 (-0.8708009E-04) number of electron 692.0000019 magnetization augmentation part 29.5159124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9953 0.9953 free energy = -0.142843053907E+04 energy without entropy= -0.142847768804E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 3) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.4739515E-05 (-0.2450990E-05) number of electron 692.0000019 magnetization augmentation part 29.5159124 magnetization free energy = -0.142843053433E+04 energy without entropy= -0.142847768605E+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 -55.1930 3 -55.2103 4 -57.1265 5 -55.0496 6 -55.2604 7 -55.2761 8 -55.1609 9 -57.1987 10 -57.2204 11 -55.3192 12 -54.3984 13 -54.2818 14 -55.8341 15 -54.3357 16 -54.4508 17 -55.6433 18 -54.2216 19 -54.3177 20 -55.3575 21 -54.3757 22 -54.2085 23 -57.3746 24 -55.4864 25 -55.4823 26 -57.4223 27 -55.3866 28 -55.4936 29 -55.4582 30 -55.3070 31 -57.3530 32 -57.4013 33 -55.2715 34 -54.0744 35 -54.0296 36 -55.3919 37 -53.8438 38 -54.1059 39 -55.5308 40 -54.0996 41 -54.2681 42 -55.2152 43 -54.2263 44 -54.0819 45 -57.2672 46 -55.2932 47 -55.3723 48 -57.2572 49 -55.2379 50 -55.4475 51 -55.2149 52 -55.1628 53 -56.9060 54 -57.4635 55 -55.3320 56 -54.1560 57 -54.2483 58 -55.6547 59 -54.1359 60 -54.2324 61 -55.9353 62 -54.3369 63 -54.5144 64 -55.3580 65 -54.6241 66 -54.4682 67 -57.1769 68 -55.3474 69 -55.3501 70 -57.2383 71 -55.1948 72 -55.2966 73 -55.3406 74 -55.2714 75 -57.2834 76 -57.1294 77 -55.2695 78 -54.1365 79 -54.1895 80 -55.7170 81 -54.0985 82 -54.1511 83 -56.4205 84 -54.9939 85 -54.9799 86 -56.0057 87 -55.1478 88 -54.5909 89 -57.8315 90 -55.5595 91 -55.5677 92 -57.6827 93 -55.3748 94 -55.4014 95 -55.3825 96 -55.3628 97 -57.3074 98 -57.2515 99 -55.3978 100 -54.4953 101 -54.3799 102 -55.8103 103 -54.2606 104 -54.4733 105 -55.4081 106 -53.7347 107 -53.8031 108 -53.6022 109 -53.9292 110 -53.9984 111 -70.2304 112 -70.5706 113 -70.8595 114 -70.8178 115 -70.6480 116 -70.5334 117 -70.5523 118 -70.6537 119 -71.1516 120 -70.7574 121 -77.2341 122 -75.7986 123 -75.7727 124 -75.9026 125 -75.9582 126 -76.8238 127 -76.0489 128 -76.1431 129 -76.0987 130 -76.1072 131 -77.2601 132 -76.0457 133 -75.8930 134 -75.4886 135 -75.7287 136 -77.1748 137 -75.8109 138 -75.9753 139 -75.9711 140 -75.8384 141 -77.0781 142 -76.6584 143 -76.4073 144 -76.0236 145 -75.9439 146 -37.9135 147 -38.0733 148 -37.5840 149 -37.5979 150 -37.7233 151 -37.7340 152 -37.4479 153 -37.4650 154 -37.7223 155 -37.6180 156 -38.3610 157 -38.1659 158 -37.2367 159 -37.3732 160 -36.9290 161 -37.2453 162 -37.2874 163 -37.3799 164 -37.5340 165 -37.3961 166 -38.2453 167 -38.0779 168 -37.1907 169 -37.6763 170 -37.3706 171 -37.3982 172 -37.5753 173 -37.6807 174 -37.9891 175 -37.8231 176 -38.1379 177 -38.2229 178 -37.2401 179 -37.6449 180 -37.3362 181 -37.1614 182 -37.8393 183 -38.0633 184 -38.1510 185 -37.7121 186 -38.2878 187 -38.3266 188 -37.6635 189 -37.6960 190 -37.5459 191 -37.7689 192 -36.8234 193 -36.9968 194 -37.2886 195 -37.5318 196 -39.8119 197 -36.7678 E-fermi : -0.3376 XC(G=0): -7.3939 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9519 2.00000 2 -22.6637 2.00000 3 -22.6334 2.00000 4 -22.5829 2.00000 5 -22.5797 2.00000 6 -22.5321 2.00000 7 -22.5121 2.00000 8 -22.4925 2.00000 9 -22.4258 2.00000 10 -22.3971 2.00000 11 -22.3567 2.00000 12 -22.3515 2.00000 13 -22.3080 2.00000 14 -22.2453 2.00000 15 -22.1835 2.00000 16 -22.0521 2.00000 17 -22.0418 2.00000 18 -21.9355 2.00000 19 -21.8807 2.00000 20 -21.8490 2.00000 21 -21.8346 2.00000 22 -21.8167 2.00000 23 -21.7580 2.00000 24 -21.6985 2.00000 25 -21.4640 2.00000 26 -20.2444 2.00000 27 -19.9083 2.00000 28 -19.8429 2.00000 29 -19.8363 2.00000 30 -19.7328 2.00000 31 -19.6949 2.00000 32 -19.6844 2.00000 33 -19.6598 2.00000 34 -19.6166 2.00000 35 -19.3395 2.00000 36 -18.1252 2.00000 37 -18.0542 2.00000 38 -17.9303 2.00000 39 -17.8923 2.00000 40 -17.7075 2.00000 41 -17.2437 2.00000 42 -17.0883 2.00000 43 -17.0725 2.00000 44 -16.9303 2.00000 45 -16.8583 2.00000 46 -16.8011 2.00000 47 -16.7251 2.00000 48 -16.6449 2.00000 49 -16.5478 2.00000 50 -16.3529 2.00000 51 -15.9794 2.00000 52 -15.9090 2.00000 53 -15.8176 2.00000 54 -15.7082 2.00000 55 -15.5777 2.00000 56 -15.3196 2.00000 57 -15.2352 2.00000 58 -15.2036 2.00000 59 -15.0300 2.00000 60 -14.9636 2.00000 61 -14.9480 2.00000 62 -14.7373 2.00000 63 -14.7056 2.00000 64 -14.6776 2.00000 65 -14.3794 2.00000 66 -14.2897 2.00000 67 -14.2451 2.00000 68 -14.1822 2.00000 69 -14.1507 2.00000 70 -14.1308 2.00000 71 -14.0424 2.00000 72 -13.9827 2.00000 73 -13.9403 2.00000 74 -13.9314 2.00000 75 -13.8820 2.00000 76 -13.8216 2.00000 77 -13.6647 2.00000 78 -13.5923 2.00000 79 -13.4453 2.00000 80 -13.3342 2.00000 81 -12.9981 2.00000 82 -12.8750 2.00000 83 -12.8477 2.00000 84 -12.7416 2.00000 85 -12.6143 2.00000 86 -12.5222 2.00000 87 -12.5105 2.00000 88 -12.4568 2.00000 89 -12.4013 2.00000 90 -12.2404 2.00000 91 -12.1310 2.00000 92 -11.9618 2.00000 93 -11.9226 2.00000 94 -11.6953 2.00000 95 -11.6659 2.00000 96 -11.5738 2.00000 97 -11.4206 2.00000 98 -11.4065 2.00000 99 -11.2737 2.00000 100 -11.1629 2.00000 101 -11.1268 2.00000 102 -11.0236 2.00000 103 -10.9965 2.00000 104 -10.9536 2.00000 105 -10.9341 2.00000 106 -10.8523 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2.00000 156 -7.6249 2.00000 157 -7.5822 2.00000 158 -7.5255 2.00000 159 -7.4840 2.00000 160 -7.3798 2.00000 161 -7.3453 2.00000 162 -7.3001 2.00000 163 -7.2560 2.00000 164 -7.1699 2.00000 165 -7.1465 2.00000 166 -7.1108 2.00000 167 -7.0933 2.00000 168 -7.0767 2.00000 169 -7.0690 2.00000 170 -7.0573 2.00000 171 -7.0025 2.00000 172 -6.9813 2.00000 173 -6.9676 2.00000 174 -6.9567 2.00000 175 -6.9171 2.00000 176 -6.8867 2.00000 177 -6.8656 2.00000 178 -6.8461 2.00000 179 -6.8074 2.00000 180 -6.7761 2.00000 181 -6.7663 2.00000 182 -6.7484 2.00000 183 -6.6991 2.00000 184 -6.6918 2.00000 185 -6.6429 2.00000 186 -6.6358 2.00000 187 -6.6125 2.00000 188 -6.5902 2.00000 189 -6.5386 2.00000 190 -6.5236 2.00000 191 -6.4724 2.00000 192 -6.4331 2.00000 193 -6.4124 2.00000 194 -6.3897 2.00000 195 -6.3499 2.00000 196 -6.3344 2.00000 197 -6.3285 2.00000 198 -6.3124 2.00000 199 -6.2900 2.00000 200 -6.2453 2.00000 201 -6.2261 2.00000 202 -6.1819 2.00000 203 -6.1457 2.00000 204 -6.1318 2.00000 205 -6.1007 2.00000 206 -6.0734 2.00000 207 -6.0625 2.00000 208 -6.0565 2.00000 209 -6.0056 2.00000 210 -5.9795 2.00000 211 -5.9607 2.00000 212 -5.9487 2.00000 213 -5.9048 2.00000 214 -5.8955 2.00000 215 -5.8691 2.00000 216 -5.8619 2.00000 217 -5.8446 2.00000 218 -5.8193 2.00000 219 -5.8071 2.00000 220 -5.7784 2.00000 221 -5.7532 2.00000 222 -5.7253 2.00000 223 -5.7060 2.00000 224 -5.6620 2.00000 225 -5.6420 2.00000 226 -5.6325 2.00000 227 -5.5915 2.00000 228 -5.5713 2.00000 229 -5.5281 2.00000 230 -5.5021 2.00000 231 -5.4874 2.00000 232 -5.4704 2.00000 233 -5.4621 2.00000 234 -5.4131 2.00000 235 -5.4048 2.00000 236 -5.3525 2.00000 237 -5.3261 2.00000 238 -5.3077 2.00000 239 -5.2791 2.00000 240 -5.2558 2.00000 241 -5.2347 2.00000 242 -5.2079 2.00000 243 -5.1856 2.00000 244 -5.1548 2.00000 245 -5.1291 2.00000 246 -5.1233 2.00000 247 -5.0715 2.00000 248 -5.0547 2.00000 249 -5.0439 2.00000 250 -5.0302 2.00000 251 -5.0097 2.00000 252 -4.9606 2.00000 253 -4.9302 2.00000 254 -4.9167 2.00000 255 -4.8871 2.00000 256 -4.8658 2.00000 257 -4.8017 2.00000 258 -4.7903 2.00000 259 -4.7705 2.00000 260 -4.7369 2.00000 261 -4.7228 2.00000 262 -4.6816 2.00000 263 -4.6464 2.00000 264 -4.5986 2.00000 265 -4.5806 2.00000 266 -4.5150 2.00000 267 -4.4406 2.00000 268 -4.3482 2.00000 269 -4.2900 2.00000 270 -4.2715 2.00000 271 -4.2498 2.00000 272 -4.0994 2.00000 273 -4.0964 2.00000 274 -4.0619 2.00000 275 -4.0360 2.00000 276 -3.9477 2.00000 277 -3.9412 2.00000 278 -3.8179 2.00000 279 -3.7648 2.00000 280 -3.6600 2.00000 281 -3.5578 2.00000 282 -3.5163 2.00000 283 -3.4122 2.00000 284 -3.4029 2.00000 285 -3.3698 2.00000 286 -3.3530 2.00000 287 -3.2152 2.00000 288 -3.0943 2.00000 289 -3.0089 2.00000 290 -2.9387 2.00000 291 -2.8874 2.00000 292 -2.8603 2.00000 293 -2.8255 2.00000 294 -2.8204 2.00000 295 -2.8022 2.00000 296 -2.7633 2.00000 297 -2.7367 2.00000 298 -2.7065 2.00000 299 -2.6959 2.00000 300 -2.6355 2.00000 301 -2.5906 2.00000 302 -2.5783 2.00000 303 -2.5501 2.00000 304 -2.5171 2.00000 305 -2.4655 2.00000 306 -2.4447 2.00000 307 -2.4248 2.00000 308 -2.3404 2.00000 309 -2.3282 2.00000 310 -2.3255 2.00000 311 -2.3056 2.00000 312 -2.2759 2.00000 313 -2.2581 2.00000 314 -2.2377 2.00000 315 -2.1901 2.00000 316 -2.1710 2.00000 317 -2.1403 2.00000 318 -2.0245 2.00000 319 -1.9368 2.00000 320 -1.8890 2.00000 321 -1.8452 2.00000 322 -1.8186 2.00000 323 -1.8015 2.00000 324 -1.7671 2.00000 325 -1.7549 2.00000 326 -1.7432 2.00000 327 -1.7294 2.00000 328 -1.6968 2.00000 329 -1.6420 2.00000 330 -1.5975 2.00000 331 -1.5890 2.00000 332 -1.5155 2.00000 333 -1.5032 2.00000 334 -1.4507 2.00000 335 -1.4443 2.00000 336 -1.4197 2.00000 337 -1.4020 2.00000 338 -1.3649 2.00000 339 -1.3498 2.00000 340 -1.2753 2.00000 341 -1.1585 2.00000 342 -0.8494 2.00177 343 -0.6787 2.03659 344 -0.5957 2.06970 345 -0.4966 1.97766 346 -0.4760 1.91427 347 0.5314 -0.00000 348 0.6390 -0.00000 349 0.8324 -0.00000 350 0.8912 -0.00000 351 1.0710 -0.00000 352 1.1906 -0.00000 353 1.6522 -0.00000 354 1.6777 -0.00000 355 1.8223 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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 -3868.26112 -87.47896 -2919.89285 -176.97700 2252.42196 1122.97568 Hartree 5944.25933 9542.94607 6538.84338 -317.60274 1150.74324 209.32799 E(xc) -2772.86273 -2775.04283 -2772.27518 1.09596 5.77276 4.89492 Local -10714.60249-18191.62609-12311.42627 523.88138 -3331.90991 -1252.00627 n-local -1260.14771 -1258.88803 -1258.68262 -8.27724 -0.04723 -5.10557 augment 137.02805 139.31986 140.78869 -0.42627 2.29237 0.19674 Kinetic 11611.08678 11712.22060 11660.67713 -20.46286 -80.59357 -76.06273 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6823455 -13.7318341 -17.1501760 1.2312309 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9.28565 12.96111 5.73797 -0.000355 -0.002436 -0.004058 4.00983 2.73322 3.03631 0.001433 0.001824 -0.001669 2.82159 3.45671 0.95907 0.008569 -0.003643 0.000338 5.85371 1.52018 12.04859 -0.001495 -0.005302 -0.005487 7.05979 0.87001 0.61997 0.006733 -0.005480 -0.002744 11.26505 6.58249 10.34978 -0.005124 -0.003612 -0.003942 3.72998 2.85093 12.19709 -0.000796 -0.001542 0.002374 ----------------------------------------------------------------------------------- total drift: -0.017105 -0.026053 0.016659 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4305343331 eV energy without entropy= -1428.4776860451 energy(sigma->0) = -1428.44625157 d Force = 0.5747519E-04[-0.351E-05, 0.118E-03] d Energy = 0.5464903E-04 0.283E-05 d Force =-0.1368395E+00[-0.137E+00,-0.137E+00] d Ewald =-0.1368391E+00-0.409E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1400621E-03 (-0.4361820E-02) number of electron 692.0000019 magnetization augmentation part 29.5158080 magnetization free energy = -0.142843067913E+04 energy without entropy= -0.142847774007E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.7115612E-04 (-0.9171830E-04) number of electron 692.0000019 magnetization augmentation part 29.5157327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9806 0.9806 free energy = -0.142843075029E+04 energy without entropy= -0.142847783469E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 3) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.4897331E-05 (-0.2237920E-05) number of electron 692.0000019 magnetization augmentation part 29.5157327 magnetization free energy = -0.142843074539E+04 energy without entropy= -0.142847782859E+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 -55.1931 3 -55.2103 4 -57.1258 5 -55.0495 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5.37839 0.001558 0.007290 0.006087 5.11347 6.47920 6.32956 -0.000631 0.003404 0.003275 6.22275 7.33346 6.32451 -0.009412 0.003709 0.005835 7.16511 6.85142 5.29356 0.003352 0.014981 0.005528 6.37332 8.40484 7.20131 0.000298 0.003400 -0.003093 5.30736 8.60328 8.06666 0.004449 -0.007257 -0.011148 4.15326 7.81808 8.02321 -0.002374 0.003140 -0.001845 4.02336 6.72434 7.16464 -0.001336 -0.000482 -0.000186 3.15593 8.43050 8.94540 -0.010581 -0.003071 0.001703 5.11197 9.69512 9.04892 -0.000988 0.004244 -0.002131 3.05328 10.71434 10.02790 -0.012543 0.002688 -0.002419 1.69229 10.87437 9.74605 0.001158 0.009657 0.003718 1.02607 12.04439 10.09841 -0.008303 0.003047 -0.002339 1.73195 13.11808 10.64814 0.012741 -0.011290 -0.000215 3.05787 12.91519 11.04469 -0.004611 -0.002456 -0.002982 3.71161 11.71614 10.76139 0.001415 0.010109 0.006340 1.50631 3.63296 10.03757 0.001026 0.004345 -0.009078 0.10649 3.06048 10.20864 -0.007259 -0.002994 0.007553 12.57472 3.57989 9.22501 0.005431 -0.000807 0.004671 12.96678 4.27439 8.13179 -0.001804 -0.003741 0.002141 0.90321 4.48937 7.83812 0.003496 -0.004567 0.004422 1.86566 4.15349 8.72721 0.006136 -0.002811 -0.000155 11.07221 5.82685 7.92185 -0.001723 -0.001742 0.000532 10.86072 6.95012 7.00608 -0.006216 0.009060 0.001834 11.50152 6.66437 5.79183 -0.001116 0.004460 -0.007511 12.28942 5.42020 5.97727 -0.000108 0.000970 -0.003363 11.37458 7.49111 4.67815 0.001865 -0.003159 -0.001875 10.62120 8.63965 4.89839 0.001097 -0.004042 0.002107 10.10196 8.97103 6.15206 0.000769 -0.005156 0.002914 10.17916 8.13263 7.25133 -0.004577 0.002681 0.005198 9.32902 10.22139 6.03239 0.005681 -0.007371 0.001169 10.09232 9.62917 3.92406 0.002106 -0.003926 0.004032 8.60905 11.65557 4.15256 -0.000096 0.001684 0.002747 7.81193 11.53972 3.00989 0.005501 0.003466 0.008374 7.01754 12.60944 2.59788 -0.005118 0.000062 -0.007090 7.02350 0.39468 3.34170 0.007677 0.007266 0.011976 7.86082 0.52154 4.45531 0.001926 0.004426 0.007509 8.65557 12.86592 4.85579 -0.000685 0.010395 0.005564 5.57718 1.74579 1.94091 -0.002860 0.001644 0.007615 4.38989 2.47476 2.04702 -0.006623 0.006417 -0.005697 3.74008 2.87267 0.88167 -0.005182 0.002715 -0.003776 4.25591 2.53746 13.09669 -0.009855 0.004288 0.011039 5.44130 1.80726 13.01578 -0.008092 0.000497 -0.004280 6.12241 1.41856 0.69753 -0.007576 0.005024 0.003721 12.04443 6.83506 10.96552 0.002309 -0.002721 0.002857 3.39620 8.43077 1.83733 -0.009974 -0.010462 -0.010040 6.19865 2.14213 8.84701 -0.002000 -0.006555 0.000797 8.40609 7.43322 12.37482 0.005348 0.009602 0.001200 13.41524 12.94900 4.39430 0.001205 0.000428 -0.007021 12.28615 1.05069 10.89942 0.010578 0.009226 0.008189 6.69894 5.60087 4.86989 -0.013030 -0.019564 -0.011634 3.75759 9.59379 9.49055 0.001573 -0.007337 -0.004796 12.04086 4.99297 7.32612 -0.001619 -0.003628 0.000908 9.30494 10.53863 4.67120 -0.003993 0.001494 -0.000426 3.77645 11.03969 6.71876 -0.001479 0.001144 0.001446 12.14429 4.82449 12.13378 -0.002257 -0.007872 0.003213 12.53672 8.92315 10.06803 -0.000676 0.003249 -0.003076 3.08204 6.18718 2.45631 -0.008813 0.001800 0.003953 3.34301 10.42147 0.59047 -0.003888 -0.007665 -0.004854 12.29732 11.43066 12.63079 -0.001001 -0.004615 0.007662 7.73516 1.02875 10.23238 -0.004973 0.005088 0.003058 4.82906 3.82227 7.96755 -0.000526 -0.001677 -0.004127 9.75023 5.73400 13.30936 0.010200 -0.003495 0.008336 6.50008 8.41775 11.40211 0.002515 0.004727 -0.007838 10.93812 2.75528 2.61584 -0.005054 0.003123 0.003057 11.95273 11.23206 5.03798 0.000688 0.004618 -0.001629 1.54736 1.25612 4.59012 0.001331 -0.005638 0.001327 10.33888 13.27630 10.28692 -0.003060 0.002018 -0.002058 2.27672 3.72033 11.00023 0.004553 -0.002657 -0.005984 1.23685 1.00528 10.84994 0.005963 -0.008884 0.004771 4.69196 4.39202 5.08996 0.001546 -0.001589 -0.002069 8.16101 7.41251 4.85746 0.002128 0.004090 -0.004774 2.01979 8.02472 9.16222 0.007045 0.004872 -0.001714 5.92134 10.53908 9.38612 -0.004156 -0.001163 -0.005168 6.20150 1.46930 3.14397 0.005963 -0.006934 -0.004731 10.52305 5.62216 9.00302 -0.001638 -0.001779 0.004775 13.03536 4.85543 5.19673 0.001523 -0.002803 -0.001196 8.77642 10.83815 6.94011 -0.004478 0.002535 0.003038 10.23696 9.65462 2.71682 -0.002356 0.000414 -0.004514 1.35744 9.84703 11.91148 -0.000116 0.005840 -0.003348 1.01472 5.21688 0.49173 -0.002907 -0.004236 0.007316 5.23307 10.29588 2.41701 0.001909 -0.001215 -0.001067 5.38900 11.55897 4.54944 0.007313 0.007072 0.001003 2.19465 9.17205 6.18272 -0.010727 -0.002281 0.009132 2.04957 7.89795 4.05192 -0.007688 -0.003986 -0.000543 6.49311 11.49921 6.69957 -0.001754 0.002965 0.000982 7.52412 0.07812 7.71806 -0.002549 0.000667 -0.000753 3.62143 1.72345 8.52682 0.001419 0.001679 0.005512 2.58439 13.08550 7.51804 -0.001491 0.001456 0.003656 5.39526 6.19240 9.67798 0.008637 -0.003709 0.003667 8.91537 3.28409 11.90498 -0.005067 0.004144 -0.000770 10.28168 7.68875 0.79594 -0.001276 -0.004468 0.008254 12.04408 9.40599 0.85595 0.003875 0.000338 0.006600 10.20192 11.43550 11.00814 0.004898 -0.002719 0.000280 8.44695 9.70682 10.91250 0.006345 0.001157 -0.000457 1.28835 11.79288 0.10306 -0.004261 0.000031 0.005693 1.84501 12.47242 2.42818 -0.004867 -0.000868 -0.000071 11.10876 13.01092 3.24111 0.000001 0.002698 -0.001235 10.55526 12.23252 0.96423 -0.003591 0.000051 -0.002496 1.50938 1.81014 7.61992 0.001078 -0.000218 -0.000345 10.91919 12.18064 7.69067 0.009138 0.008320 -0.001373 9.81284 1.09612 11.94133 0.001017 0.001007 0.000065 9.16855 1.86357 0.71580 -0.002224 -0.000883 -0.000173 13.29023 2.66471 1.64663 -0.001742 -0.000200 -0.000964 0.49104 1.84374 12.88776 -0.001519 0.001197 0.000460 8.96980 4.03347 1.17312 -0.001234 -0.001980 -0.001547 7.04325 5.20307 2.20720 -0.003306 -0.000570 -0.006866 8.48522 4.13329 6.11411 -0.001929 0.001612 -0.006493 10.39894 2.90515 5.07079 -0.006797 0.004311 -0.004019 7.24807 9.05509 7.21344 -0.008005 -0.003111 -0.002130 3.12772 6.10751 7.14366 0.000901 0.002680 0.000671 1.11754 10.07724 9.28195 -0.001967 -0.004022 -0.002930 13.42861 12.07425 9.93117 0.004067 -0.002150 -0.001083 3.58625 0.31065 11.56560 0.000777 -0.000339 0.002301 4.74856 11.59017 11.06084 -0.004845 -0.001859 -0.000242 13.25438 3.36024 11.22113 0.005395 0.000064 -0.008113 11.51947 3.41835 9.44000 0.002553 0.001305 0.001268 1.16961 4.95214 6.88784 0.000675 0.000355 -0.012116 2.91825 4.36172 8.53765 -0.007664 -0.003956 -0.005716 11.80326 7.24116 3.70688 -0.001817 0.002873 0.006505 9.73074 8.37643 8.21500 0.003360 -0.002088 -0.005512 7.78902 10.59980 2.45965 -0.000482 -0.008712 -0.005266 6.36153 12.49289 1.73674 -0.000759 -0.000961 -0.000937 7.84443 1.45862 5.00815 0.003226 -0.009489 -0.003914 9.28573 12.96113 5.73809 -0.003086 -0.003183 -0.008090 4.00997 2.73349 3.03639 0.001349 0.001875 -0.000859 2.82154 3.45692 0.95922 0.008692 -0.003823 0.000332 5.85328 1.51984 12.04852 -0.002384 -0.004669 -0.003103 7.05964 0.86996 0.61985 0.008539 -0.006832 -0.002446 11.26490 6.58220 10.34979 -0.000735 -0.002038 -0.000969 3.72968 2.85086 12.19717 0.000402 -0.002145 0.003997 ----------------------------------------------------------------------------------- total drift: -0.017035 -0.024207 0.014563 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4307453935 eV energy without entropy= -1428.4778285908 energy(sigma->0) = -1428.44643979 d Force = 0.2140029E-03[ 0.169E-03, 0.259E-03] d Energy = 0.2110604E-03 0.294E-05 d Force =-0.4761965E-01[-0.476E-01,-0.476E-01] d Ewald =-0.4762062E-01 0.967E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000211 1 .order -0.000214 -0.000259 -0.000169 (g-gl).g = 0.116E-02 g.g = 0.130E-02 gl.gl = 0.102E-02 g(Force) = 0.130E-02 g(Stress)= 0.000E+00 ortho =-0.146E-04 gamma = 1.13234 trial = 0.20123 opt step = 0.58010 (harmonic = 0.58010) maximal distance =0.00183795 next E = -1428.430908 (d E = -0.00037) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.9756657E-04 (-0.1550552E-01) number of electron 692.0000020 magnetization augmentation part 29.5155267 magnetization free energy = -0.142843065272E+04 energy without entropy= -0.142847755571E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2587653E-03 (-0.3291543E-03) number of electron 692.0000020 magnetization augmentation part 29.5154218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9587 0.9587 free energy = -0.142843091149E+04 energy without entropy= -0.142847785218E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1785257E-04 (-0.8287298E-05) number of electron 692.0000020 magnetization augmentation part 29.5155510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4970 0.9844 2.0096 free energy = -0.142843089364E+04 energy without entropy= -0.142847782374E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.1149034E-05 (-0.4515025E-05) number of electron 692.0000020 magnetization augmentation part 29.5155510 magnetization free energy = -0.142843089479E+04 energy without entropy= -0.142847778780E+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 -57.1034 2 -55.1930 3 -55.2104 4 -57.1248 5 -55.0500 6 -55.2594 7 -55.2751 8 -55.1603 9 -57.1985 10 -57.2222 11 -55.3213 12 -54.4008 13 -54.2837 14 -55.8340 15 -54.3374 16 -54.4527 17 -55.6437 18 -54.2223 19 -54.3181 20 -55.3578 21 -54.3762 22 -54.2091 23 -57.3737 24 -55.4857 25 -55.4821 26 -57.4224 27 -55.3864 28 -55.4940 29 -55.4590 30 -55.3062 31 -57.3523 32 -57.4008 33 -55.2708 34 -54.0736 35 -54.0287 36 -55.3915 37 -53.8429 38 -54.1052 39 -55.5319 40 -54.1001 41 -54.2687 42 -55.2160 43 -54.2270 44 -54.0834 45 -57.2678 46 -55.2931 47 -55.3722 48 -57.2575 49 -55.2367 50 -55.4471 51 -55.2146 52 -55.1627 53 -56.9067 54 -57.4639 55 -55.3320 56 -54.1554 57 -54.2480 58 -55.6530 59 -54.1356 60 -54.2326 61 -55.9341 62 -54.3365 63 -54.5145 64 -55.3590 65 -54.6247 66 -54.4686 67 -57.1760 68 -55.3473 69 -55.3503 70 -57.2405 71 -55.1949 72 -55.2957 73 -55.3401 74 -55.2706 75 -57.2824 76 -57.1290 77 -55.2691 78 -54.1366 79 -54.1897 80 -55.7170 81 -54.0992 82 -54.1517 83 -56.4207 84 -54.9957 85 -54.9795 86 -56.0053 87 -55.1480 88 -54.5904 89 -57.8323 90 -55.5604 91 -55.5685 92 -57.6830 93 -55.3752 94 -55.4024 95 -55.3832 96 -55.3632 97 -57.3081 98 -57.2505 99 -55.3970 100 -54.4953 101 -54.3798 102 -55.8104 103 -54.2600 104 -54.4731 105 -55.4081 106 -53.7346 107 -53.8033 108 -53.6023 109 -53.9297 110 -53.9987 111 -70.2292 112 -70.5731 113 -70.8585 114 -70.8191 115 -70.6477 116 -70.5345 117 -70.5544 118 -70.6516 119 -71.1512 120 -70.7578 121 -77.2332 122 -75.7951 123 -75.7708 124 -75.9024 125 -75.9621 126 -76.8227 127 -76.0490 128 -76.1440 129 -76.0953 130 -76.1051 131 -77.2561 132 -76.0473 133 -75.8935 134 -75.4896 135 -75.7298 136 -77.1750 137 -75.8076 138 -75.9774 139 -75.9705 140 -75.8402 141 -77.0769 142 -76.6592 143 -76.4073 144 -76.0247 145 -75.9416 146 -37.9121 147 -38.0722 148 -37.5822 149 -37.5947 150 -37.7194 151 -37.7317 152 -37.4469 153 -37.4633 154 -37.7224 155 -37.6177 156 -38.3632 157 -38.1678 158 -37.2365 159 -37.3695 160 -36.9275 161 -37.2442 162 -37.2910 163 -37.3789 164 -37.5367 165 -37.3990 166 -38.2519 167 -38.0759 168 -37.1910 169 -37.6774 170 -37.3728 171 -37.3986 172 -37.5775 173 -37.6811 174 -37.9900 175 -37.8241 176 -38.1376 177 -38.2246 178 -37.2389 179 -37.6393 180 -37.3329 181 -37.1594 182 -37.8309 183 -38.0656 184 -38.1475 185 -37.7096 186 -38.2896 187 -38.3271 188 -37.6600 189 -37.6950 190 -37.5479 191 -37.7641 192 -36.8235 193 -36.9976 194 -37.2866 195 -37.5335 196 -39.8081 197 -36.7660 E-fermi : -0.3368 XC(G=0): -7.3939 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9521 2.00000 2 -22.6638 2.00000 3 -22.6293 2.00000 4 -22.5803 2.00000 5 -22.5747 2.00000 6 -22.5276 2.00000 7 -22.5119 2.00000 8 -22.4926 2.00000 9 -22.4253 2.00000 10 -22.3981 2.00000 11 -22.3585 2.00000 12 -22.3548 2.00000 13 -22.3104 2.00000 14 -22.2457 2.00000 15 -22.1804 2.00000 16 -22.0540 2.00000 17 -22.0353 2.00000 18 -21.9339 2.00000 19 -21.8822 2.00000 20 -21.8547 2.00000 21 -21.8383 2.00000 22 -21.8137 2.00000 23 -21.7588 2.00000 24 -21.6943 2.00000 25 -21.4662 2.00000 26 -20.2438 2.00000 27 -19.9078 2.00000 28 -19.8424 2.00000 29 -19.8367 2.00000 30 -19.7334 2.00000 31 -19.6955 2.00000 32 -19.6894 2.00000 33 -19.6606 2.00000 34 -19.6167 2.00000 35 -19.3371 2.00000 36 -18.1270 2.00000 37 -18.0553 2.00000 38 -17.9309 2.00000 39 -17.8926 2.00000 40 -17.7072 2.00000 41 -17.2442 2.00000 42 -17.0882 2.00000 43 -17.0724 2.00000 44 -16.9295 2.00000 45 -16.8588 2.00000 46 -16.8019 2.00000 47 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6.50091 8.41830 11.40098 0.009061 -0.011037 -0.001722 10.93819 2.75526 2.61575 -0.015689 0.006863 0.000123 11.95274 11.23224 5.03781 -0.003906 -0.001685 -0.002111 1.54821 1.25562 4.59025 -0.000510 -0.003423 -0.000294 10.33876 13.27665 10.28661 -0.001975 0.001909 -0.001778 2.27739 3.72013 10.99926 0.005660 -0.000917 0.000299 1.23707 1.00520 10.84988 -0.000701 -0.002735 0.004703 4.69176 4.39189 5.08979 0.006861 0.005371 0.000516 8.16068 7.41285 4.85696 -0.006620 -0.004852 0.000331 2.01954 8.02493 9.16223 -0.005866 -0.002647 0.000157 5.92085 10.53907 9.38558 0.006364 0.007096 -0.000523 6.20177 1.46976 3.14405 0.003277 -0.007223 -0.007041 10.52289 5.62193 9.00300 -0.002798 -0.001472 0.007090 13.03496 4.85550 5.19654 -0.001645 0.000964 0.002386 8.77621 10.83817 6.94014 -0.005683 0.004272 0.006952 10.23663 9.65475 2.71689 -0.001676 -0.001339 0.009210 1.35760 9.84654 11.91147 -0.000054 0.002003 -0.001444 1.01424 5.21666 0.49251 -0.003380 -0.003070 0.006229 5.23302 10.29554 2.41678 -0.002397 -0.002547 0.006961 5.38920 11.55891 4.54931 0.000096 -0.000648 0.001688 2.19447 9.17254 6.18284 -0.002885 0.001455 0.001454 2.04889 7.89828 4.05202 -0.000545 0.003255 0.002538 6.49327 11.49924 6.69966 -0.002510 0.006233 0.001715 7.52437 0.07825 7.71853 -0.006405 0.000839 -0.001414 3.62152 1.72341 8.52781 0.002589 0.001762 0.005587 2.58449 13.08543 7.51847 -0.000559 0.003030 0.003659 5.39606 6.19267 9.67762 0.004737 -0.000050 0.002356 8.91507 3.28437 11.90578 -0.001931 -0.000275 0.000569 10.28143 7.68936 0.79639 -0.001987 -0.005865 0.008449 12.04435 9.40633 0.85628 -0.000116 -0.000220 0.003931 10.20312 11.43563 11.00769 0.003163 -0.004466 0.000265 8.44773 9.70705 10.91207 0.006776 0.000278 0.000698 1.28880 11.79277 0.10316 0.001673 -0.001760 0.001449 1.84551 12.47217 2.42840 -0.006667 -0.000616 -0.000879 11.10928 13.01121 3.24100 -0.004369 0.003562 0.001039 10.55592 12.23274 0.96415 -0.007988 -0.000733 -0.004846 1.50966 1.80977 7.61994 0.012692 0.009419 -0.000423 10.91913 12.18094 7.69052 0.013581 0.011612 -0.002538 9.81293 1.09601 11.94122 -0.002793 -0.000367 -0.002359 9.16846 1.86334 0.71563 -0.003224 -0.000613 0.001173 13.29010 2.66477 1.64664 0.000089 0.000920 0.001327 0.49101 1.84389 12.88768 0.000695 0.000868 0.000394 8.96961 4.03305 1.17287 0.000110 -0.001854 -0.006865 7.04294 5.20257 2.20662 -0.004893 0.000829 -0.009458 8.48502 4.13352 6.11364 -0.002423 0.001725 -0.003408 10.39896 2.90540 5.07058 -0.007563 0.004487 -0.003866 7.24745 9.05523 7.21315 -0.009777 -0.003774 -0.001519 3.12757 6.10741 7.14348 -0.003859 -0.000679 0.000432 1.11728 10.07713 9.28157 -0.000335 -0.001403 -0.001363 13.42827 12.07436 9.93086 0.016559 -0.002640 0.001088 3.58594 0.31061 11.56593 -0.002030 -0.008347 -0.002022 4.74828 11.58955 11.06126 -0.011493 -0.001096 -0.002824 13.25495 3.36047 11.22134 0.011148 -0.005168 -0.029279 11.51966 3.41851 9.44008 -0.001513 0.000816 0.002350 1.16929 4.95149 6.88689 -0.001769 -0.002642 -0.005661 2.91840 4.36092 8.53641 -0.013412 -0.004197 -0.005243 11.80286 7.24126 3.70693 -0.000374 0.001443 0.003995 9.73056 8.37635 8.21506 0.002600 -0.001757 -0.004573 7.78906 10.59956 2.45983 -0.001087 -0.001422 -0.002489 6.36154 12.49299 1.73690 -0.000133 -0.000871 -0.000273 7.84454 1.45882 5.00829 0.004065 -0.005445 -0.000500 9.28588 12.96117 5.73832 -0.008223 -0.004604 -0.015679 4.01023 2.73400 3.03653 0.000988 0.001892 0.000797 2.82144 3.45731 0.95950 0.008325 -0.003952 0.000318 5.85247 1.51920 12.04839 -0.004084 -0.003158 0.001716 7.05936 0.86988 0.61962 0.011602 -0.009090 -0.001950 11.26461 6.58167 10.34981 0.007808 0.001057 0.004908 3.72912 2.85074 12.19732 0.002749 -0.003276 0.006901 ----------------------------------------------------------------------------------- total drift: -0.001606 -0.019555 0.023928 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4308947860 eV energy without entropy= -1428.4777877979 energy(sigma->0) = -1428.44652579 d Force = 0.1146309E-03[-0.891E-04, 0.318E-03] d Energy = 0.1493925E-03-0.348E-04 d Force =-0.8954756E-01[-0.895E-01,-0.896E-01] d Ewald =-0.8954870E-01 0.114E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1374149E-03 (-0.4340252E-02) number of electron 692.0000020 magnetization augmentation part 29.5155005 magnetization free energy = -0.142843103105E+04 energy without entropy= -0.142847790499E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.7664309E-04 (-0.9380630E-04) number of electron 692.0000020 magnetization augmentation part 29.5153913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9379 0.9379 free energy = -0.142843110769E+04 energy without entropy= -0.142847798652E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 3) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.5042610E-05 (-0.1888378E-05) number of electron 692.0000020 magnetization augmentation part 29.5153913 magnetization free energy = -0.142843110265E+04 energy without entropy= -0.142847797019E+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 -57.1035 2 -55.1934 3 -55.2104 4 -57.1241 5 -55.0497 6 -55.2592 7 -55.2752 8 -55.1613 9 -57.1997 10 -57.2225 11 -55.3222 12 -54.4014 13 -54.2843 14 -55.8348 15 -54.3380 16 -54.4534 17 -55.6435 18 -54.2224 19 -54.3181 20 -55.3576 21 -54.3764 22 -54.2090 23 -57.3736 24 -55.4859 25 -55.4823 26 -57.4217 27 -55.3862 28 -55.4936 29 -55.4589 30 -55.3065 31 -57.3523 32 -57.4004 33 -55.2705 34 -54.0733 35 -54.0282 36 -55.3914 37 -53.8425 38 -54.1046 39 -55.5316 40 -54.1005 41 -54.2690 42 -55.2157 43 -54.2265 44 -54.0826 45 -57.2676 46 -55.2934 47 -55.3726 48 -57.2576 49 -55.2375 50 -55.4475 51 -55.2149 52 -55.1627 53 -56.9065 54 -57.4634 55 -55.3316 56 -54.1552 57 -54.2480 58 -55.6528 59 -54.1353 60 -54.2322 61 -55.9338 62 -54.3367 63 -54.5146 64 -55.3587 65 -54.6240 66 -54.4681 67 -57.1757 68 -55.3476 69 -55.3504 70 -57.2402 71 -55.1945 72 -55.2957 73 -55.3404 74 -55.2711 75 -57.2832 76 -57.1286 77 -55.2690 78 -54.1367 79 -54.1896 80 -55.7168 81 -54.0988 82 -54.1516 83 -56.4206 84 -54.9953 85 -54.9798 86 -56.0061 87 -55.1485 88 -54.5912 89 -57.8324 90 -55.5607 91 -55.5687 92 -57.6831 93 -55.3751 94 -55.4025 95 -55.3835 96 -55.3635 97 -57.3079 98 -57.2504 99 -55.3967 100 -54.4948 101 -54.3792 102 -55.8104 103 -54.2598 104 -54.4729 105 -55.4080 106 -53.7346 107 -53.8032 108 -53.6020 109 -53.9293 110 -53.9984 111 -70.2286 112 -70.5755 113 -70.8574 114 -70.8195 115 -70.6471 116 -70.5339 117 -70.5529 118 -70.6520 119 -71.1517 120 -70.7579 121 -77.2326 122 -75.7955 123 -75.7690 124 -75.9031 125 -75.9616 126 -76.8248 127 -76.0487 128 -76.1425 129 -76.0962 130 -76.1052 131 -77.2546 132 -76.0469 133 -75.8942 134 -75.4899 135 -75.7291 136 -77.1734 137 -75.8070 138 -75.9788 139 -75.9715 140 -75.8388 141 -77.0780 142 -76.6594 143 -76.4075 144 -76.0246 145 -75.9413 146 -37.9107 147 -38.0727 148 -37.5826 149 -37.5942 150 -37.7192 151 -37.7318 152 -37.4469 153 -37.4641 154 -37.7230 155 -37.6164 156 -38.3645 157 -38.1694 158 -37.2344 159 -37.3683 160 -36.9275 161 -37.2435 162 -37.2923 163 -37.3802 164 -37.5359 165 -37.3974 166 -38.2523 167 -38.0776 168 -37.1911 169 -37.6766 170 -37.3720 171 -37.3981 172 -37.5778 173 -37.6810 174 -37.9899 175 -37.8236 176 -38.1381 177 -38.2254 178 -37.2378 179 -37.6408 180 -37.3320 181 -37.1599 182 -37.8314 183 -38.0653 184 -38.1469 185 -37.7109 186 -38.2905 187 -38.3285 188 -37.6584 189 -37.6951 190 -37.5485 191 -37.7650 192 -36.8233 193 -36.9985 194 -37.2861 195 -37.5314 196 -39.8069 197 -36.7656 E-fermi : -0.3366 XC(G=0): -7.3939 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9519 2.00000 2 -22.6614 2.00000 3 -22.6289 2.00000 4 -22.5794 2.00000 5 -22.5737 2.00000 6 -22.5282 2.00000 7 -22.5124 2.00000 8 -22.4924 2.00000 9 -22.4257 2.00000 10 -22.3978 2.00000 11 -22.3591 2.00000 12 -22.3550 2.00000 13 -22.3106 2.00000 14 -22.2467 2.00000 15 -22.1803 2.00000 16 -22.0534 2.00000 17 -22.0360 2.00000 18 -21.9337 2.00000 19 -21.8823 2.00000 20 -21.8545 2.00000 21 -21.8379 2.00000 22 -21.8142 2.00000 23 -21.7584 2.00000 24 -21.6938 2.00000 25 -21.4651 2.00000 26 -20.2440 2.00000 27 -19.9067 2.00000 28 -19.8427 2.00000 29 -19.8366 2.00000 30 -19.7329 2.00000 31 -19.6950 2.00000 32 -19.6913 2.00000 33 -19.6596 2.00000 34 -19.6164 2.00000 35 -19.3368 2.00000 36 -18.1272 2.00000 37 -18.0556 2.00000 38 -17.9312 2.00000 39 -17.8929 2.00000 40 -17.7073 2.00000 41 -17.2442 2.00000 42 -17.0882 2.00000 43 -17.0724 2.00000 44 -16.9293 2.00000 45 -16.8589 2.00000 46 -16.8020 2.00000 47 -16.7252 2.00000 48 -16.6443 2.00000 49 -16.5467 2.00000 50 -16.3520 2.00000 51 -15.9795 2.00000 52 -15.9077 2.00000 53 -15.8167 2.00000 54 -15.7079 2.00000 55 -15.5791 2.00000 56 -15.3202 2.00000 57 -15.2370 2.00000 58 -15.2055 2.00000 59 -15.0309 2.00000 60 -14.9638 2.00000 61 -14.9486 2.00000 62 -14.7370 2.00000 63 -14.7057 2.00000 64 -14.6768 2.00000 65 -14.3797 2.00000 66 -14.2881 2.00000 67 -14.2456 2.00000 68 -14.1833 2.00000 69 -14.1506 2.00000 70 -14.1308 2.00000 71 -14.0426 2.00000 72 -13.9825 2.00000 73 -13.9410 2.00000 74 -13.9304 2.00000 75 -13.8801 2.00000 76 -13.8191 2.00000 77 -13.6646 2.00000 78 -13.5915 2.00000 79 -13.4449 2.00000 80 -13.3343 2.00000 81 -12.9976 2.00000 82 -12.8746 2.00000 83 -12.8465 2.00000 84 -12.7401 2.00000 85 -12.6139 2.00000 86 -12.5231 2.00000 87 -12.5113 2.00000 88 -12.4569 2.00000 89 -12.4014 2.00000 90 -12.2404 2.00000 91 -12.1308 2.00000 92 -11.9610 2.00000 93 -11.9211 2.00000 94 -11.6981 2.00000 95 -11.6665 2.00000 96 -11.5728 2.00000 97 -11.4202 2.00000 98 -11.4058 2.00000 99 -11.2744 2.00000 100 -11.1623 2.00000 101 -11.1260 2.00000 102 -11.0238 2.00000 103 -10.9960 2.00000 104 -10.9536 2.00000 105 -10.9349 2.00000 106 -10.8523 2.00000 107 -10.7896 2.00000 108 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-7.5820 2.00000 158 -7.5251 2.00000 159 -7.4838 2.00000 160 -7.3808 2.00000 161 -7.3452 2.00000 162 -7.2999 2.00000 163 -7.2564 2.00000 164 -7.1696 2.00000 165 -7.1464 2.00000 166 -7.1108 2.00000 167 -7.0938 2.00000 168 -7.0769 2.00000 169 -7.0699 2.00000 170 -7.0591 2.00000 171 -7.0028 2.00000 172 -6.9819 2.00000 173 -6.9681 2.00000 174 -6.9574 2.00000 175 -6.9178 2.00000 176 -6.8869 2.00000 177 -6.8659 2.00000 178 -6.8459 2.00000 179 -6.8072 2.00000 180 -6.7756 2.00000 181 -6.7661 2.00000 182 -6.7484 2.00000 183 -6.6987 2.00000 184 -6.6918 2.00000 185 -6.6428 2.00000 186 -6.6355 2.00000 187 -6.6126 2.00000 188 -6.5899 2.00000 189 -6.5382 2.00000 190 -6.5227 2.00000 191 -6.4721 2.00000 192 -6.4330 2.00000 193 -6.4122 2.00000 194 -6.3887 2.00000 195 -6.3492 2.00000 196 -6.3342 2.00000 197 -6.3282 2.00000 198 -6.3122 2.00000 199 -6.2901 2.00000 200 -6.2453 2.00000 201 -6.2264 2.00000 202 -6.1814 2.00000 203 -6.1453 2.00000 204 -6.1322 2.00000 205 -6.1001 2.00000 206 -6.0735 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 -3867.92596 -89.92828 -2917.67598 -174.36009 2251.02983 1123.71228 Hartree 5944.46515 9541.56139 6540.22623 -316.44608 1150.25902 209.82436 E(xc) -2772.85132 -2775.03560 -2772.25650 1.10258 5.76938 4.89552 Local -10715.09812-18187.91636-12315.01236 520.30764 -3330.17451 -1253.23127 n-local -1260.09881 -1258.86382 -1258.66883 -8.29886 -0.03380 -5.09888 augment 137.02482 139.31956 140.78670 -0.42800 2.29414 0.19501 Kinetic 11610.94388 11712.28100 11660.54494 -20.57001 -80.53483 -76.09705 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.7228019 -13.7645710 -17.2382477 1.3071714 -1.3907646 4.1999835 in kB -12.3334353 -9.0672564 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-0.006612 -0.003861 -0.012971 4.01037 2.73428 3.03661 0.000884 0.002173 0.000228 2.82145 3.45748 0.95965 0.006693 -0.002873 0.000533 5.85202 1.51886 12.04833 -0.004697 -0.002900 0.002912 7.05929 0.86977 0.61948 0.007155 -0.006696 -0.000978 11.26452 6.58141 10.34985 0.010843 0.001820 0.007098 3.72885 2.85066 12.19745 0.002349 -0.003087 0.007340 ----------------------------------------------------------------------------------- total drift: -0.016398 -0.021058 0.009899 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4311026524 eV energy without entropy= -1428.4779701945 energy(sigma->0) = -1428.44672517 d Force = 0.1926890E-03[ 0.184E-03, 0.202E-03] d Energy = 0.2078664E-03-0.152E-04 d Force = 0.3451736E-01[ 0.346E-01, 0.344E-01] d Ewald = 0.3451734E-01 0.274E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000208 1 .order -0.000193 -0.000202 -0.000184 (g-gl).g = 0.175E-02 g.g = 0.171E-02 gl.gl = 0.130E-02 g(Force) = 0.171E-02 g(Stress)= 0.000E+00 ortho =-0.235E-03 gamma = 1.34128 trial = 0.14481 opt step = 0.57922 (harmonic = 1.63420) maximal distance =0.00254982 next E = -1428.432032 (d E = -0.00114) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3248288E-03 (-0.3856216E-01) number of electron 692.0000020 magnetization augmentation part 29.5154037 magnetization free energy = -0.142843078287E+04 energy without entropy= -0.142847756893E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.6493124E-03 (-0.8108267E-03) number of electron 692.0000020 magnetization augmentation part 29.5150642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9566 0.9566 free energy = -0.142843143218E+04 energy without entropy= -0.142847827488E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 3) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) : 0.4282809E-04 (-0.1896064E-04) number of electron 692.0000020 magnetization augmentation part 29.5151919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5003 0.9787 2.0219 free energy = -0.142843138935E+04 energy without entropy= -0.142847821938E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 4) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.3465946E-05 (-0.1028828E-04) number of electron 692.0000020 magnetization augmentation part 29.5152228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 2.2742 0.9502 0.9502 free energy = -0.142843139282E+04 energy without entropy= -0.142847817486E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 5) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1305161E-06 (-0.1728269E-05) number of electron 692.0000020 magnetization augmentation part 29.5152228 magnetization free energy = -0.142843139295E+04 energy without entropy= -0.142847819372E+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 -55.1939 3 -55.2108 4 -57.1232 5 -55.0509 6 -55.2595 7 -55.2753 8 -55.1618 9 -57.1996 10 -57.2242 11 -55.3240 12 -54.4033 13 -54.2858 14 -55.8359 15 -54.3392 16 -54.4548 17 -55.6441 18 -54.2231 19 -54.3179 20 -55.3578 21 -54.3770 22 -54.2098 23 -57.3723 24 -55.4853 25 -55.4820 26 -57.4213 27 -55.3853 28 -55.4931 29 -55.4587 30 -55.3055 31 -57.3527 32 -57.4004 33 -55.2704 34 -54.0737 35 -54.0285 36 -55.3916 37 -53.8424 38 -54.1044 39 -55.5318 40 -54.0997 41 -54.2682 42 -55.2152 43 -54.2266 44 -54.0831 45 -57.2677 46 -55.2943 47 -55.3732 48 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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 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.302 0.005 -0.004 8.418 -0.008 0.005 -0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004 -0.003 -0.004 -0.004 0.002 -4.287 0.005 -0.004 8.393 0.004 0.006 8.418 -0.008 0.005 -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 0.005 -0.004 8.393 -0.004 0.011 -18.564 total augmentation occupancy for first ion, spin component: 1 9.122 -4.355 -0.449 -0.030 -0.317 -0.105 -0.003 -0.071 -4.355 2.231 0.283 0.051 0.243 0.067 0.003 0.046 -0.449 0.283 1.880 -0.203 0.251 0.203 -0.040 0.036 -0.030 0.051 -0.203 1.400 0.206 -0.040 0.119 0.027 -0.317 0.243 0.251 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 0.003 -0.040 0.119 0.027 -0.007 0.011 0.003 -0.071 0.046 0.036 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 -3867.86566 -92.69177 -2915.07760 -172.84350 2250.24049 1123.94980 Hartree 5944.58682 9540.27605 6541.35872 -315.59878 1150.01018 210.11034 E(xc) -2772.84895 -2775.03845 -2772.24545 1.10591 5.76696 4.89517 Local -10715.24665-18184.10843-12318.55003 517.99090 -3329.21449 -1253.78452 n-local -1260.06361 -1258.84252 -1258.66575 -8.30654 -0.02747 -5.09434 augment 137.02405 139.32147 140.78449 -0.42690 2.29490 0.19385 Kinetic 11610.89962 11712.43656 11660.37517 -20.61025 -80.48689 -76.09967 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6968296 -13.8295377 -17.2028976 1.3108384 -1.4163245 4.1706335 in kB -12.3163263 -9.1100525 -11.3322154 0.8635001 -0.9329878 2.7473580 external PRESSURE = -10.9195314 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.017011 0.009435 10.23701 10.59515 11.69717 0.007820 0.008056 -0.006200 9.24539 9.62084 11.65032 -0.001271 -0.003249 -0.004219 12.62363 11.92457 0.41748 -0.009680 -0.002222 0.003721 0.49118 12.05060 0.79816 -0.011593 0.005244 0.002060 0.80530 12.44199 2.10562 0.001140 -0.003712 0.003117 13.24217 12.73936 2.99458 0.004482 0.001653 0.001300 11.90959 12.72053 2.56009 0.005039 -0.002973 -0.005218 11.59536 12.29900 1.28502 0.005388 -0.001061 -0.008533 12.56988 12.26032 5.28295 0.010370 0.002715 -0.000309 12.62152 12.97402 6.56380 -0.005629 -0.007888 -0.000905 0.21599 0.47799 6.50714 -0.002656 -0.000992 -0.013020 0.70913 0.52691 5.08626 -0.006119 -0.005323 -0.005217 0.63770 1.16009 7.64512 -0.003316 -0.017373 -0.003681 13.33122 0.96200 8.78936 -0.005042 0.007198 0.010660 12.15810 0.21313 8.75566 -0.005729 0.000355 0.007929 11.78947 12.84014 7.66355 0.010567 0.008353 -0.000753 11.45633 0.32349 10.04588 0.011613 0.004765 0.002391 0.05662 1.48674 10.20539 0.007060 -0.011608 -0.000476 11.92845 1.46472 12.21613 0.001545 0.002939 0.009049 10.57943 1.47017 12.61677 0.002719 -0.000621 -0.005486 10.21525 1.90992 0.41722 0.001069 0.002965 0.005972 11.18646 2.37903 1.30312 -0.006329 0.000384 0.011145 12.53137 2.34831 0.92865 -0.003825 0.001044 0.000388 12.90352 1.88194 13.14194 0.004165 -0.000234 -0.010787 9.78694 3.36821 3.05826 0.006205 -0.002414 -0.012063 8.83580 3.99972 2.24966 -0.001427 -0.001871 0.006238 7.76224 4.67602 2.83414 -0.004587 0.004392 -0.005125 7.62904 4.72512 4.21944 -0.000556 -0.007390 0.007823 8.57763 4.07957 5.02559 0.001162 0.002087 -0.001586 9.64597 3.40027 4.45363 0.000538 0.001481 -0.003927 5.38847 5.34226 5.37770 -0.001270 -0.002814 0.002482 5.11270 6.47913 6.32916 -0.000763 -0.004822 -0.004137 6.22169 7.33347 6.32394 0.002559 0.003004 -0.006076 7.16437 6.85227 5.29253 -0.025342 -0.023918 0.000207 6.37162 8.40517 7.20020 0.004497 -0.004150 -0.005731 5.30588 8.60294 8.06527 -0.002012 0.009067 0.005111 4.15183 7.81788 8.02229 -0.002176 0.000443 -0.001511 4.02236 6.72403 7.16399 0.004993 0.002087 -0.000787 3.15479 8.43034 8.94487 0.010376 0.000753 -0.004751 5.11075 9.69501 9.04753 0.004579 0.004919 -0.001790 3.05207 10.71369 10.02767 0.018246 0.009309 0.007115 1.69166 10.87425 9.74566 -0.026768 -0.004855 -0.010466 1.02532 12.04434 10.09805 0.002953 0.000407 -0.001241 1.73188 13.11750 10.64830 -0.015469 -0.006711 -0.011367 3.05721 12.91426 11.04510 0.019321 0.011032 0.013003 3.71076 11.71521 10.76214 -0.006274 -0.006450 -0.006128 1.50743 3.63291 10.03519 0.003391 -0.010006 0.012418 0.10727 3.06052 10.20783 -0.000909 0.012691 0.019372 12.57506 3.58027 9.22494 0.001936 -0.008389 0.011647 12.96648 4.27394 8.13123 0.002131 -0.000893 -0.001460 0.90266 4.48803 7.83631 0.012664 0.008177 -0.018552 1.86593 4.15213 8.72449 0.000416 0.000327 -0.005753 11.07162 5.82607 7.92175 -0.006937 0.007898 0.008122 10.85993 6.95026 7.00631 0.002625 -0.014013 0.002617 11.50056 6.66464 5.79176 0.002045 -0.011058 0.010224 12.28848 5.42027 5.97697 -0.005269 0.000882 0.002768 11.37371 7.49101 4.67813 -0.004749 0.007049 0.007102 10.62046 8.63947 4.89877 -0.000190 0.003669 -0.002507 10.10140 8.97090 6.15250 -0.001223 -0.001496 -0.001386 10.17824 8.13254 7.25169 0.004111 -0.002209 -0.002522 9.32865 10.22118 6.03280 -0.010083 0.012993 0.010036 10.09172 9.62933 3.92451 0.000087 -0.005921 0.006033 8.60890 11.65552 4.15304 0.000261 0.024444 0.011683 7.81208 11.53982 3.01052 -0.014032 -0.004985 -0.017089 7.01744 12.60988 2.59828 0.011278 0.007515 0.017944 7.02377 0.39577 3.34255 0.004904 -0.025408 -0.016832 7.86114 0.52226 4.45600 0.003733 -0.007458 0.002273 8.65561 12.86631 4.85627 -0.002071 -0.001401 -0.001600 5.57728 1.74662 1.94132 -0.008418 0.001326 -0.004569 4.38991 2.47590 2.04727 0.003655 0.000266 0.005300 3.73946 2.87344 0.88222 0.001555 0.001670 0.005698 4.25454 2.53758 13.09752 0.000807 -0.008399 -0.012239 5.43959 1.80629 13.01581 -0.009355 0.006500 0.003891 6.12149 1.41836 0.69767 0.003785 -0.001157 -0.007511 12.04437 6.83371 10.96592 -0.001917 -0.009370 0.003007 3.39495 8.42979 1.83796 0.018183 0.024750 0.032593 6.19894 2.14170 8.84943 -0.003822 0.012348 0.003951 8.40711 7.43479 12.37453 -0.001305 -0.009763 -0.001425 13.41621 12.94872 4.39405 0.004525 0.005810 0.009870 12.28661 1.05122 10.89892 -0.011376 0.000336 -0.003427 6.69717 5.60051 4.86831 0.033043 0.026449 -0.005376 3.75685 9.59327 9.48966 -0.009281 0.007622 0.005902 12.04024 4.99213 7.32592 -0.013727 0.015061 -0.009778 9.30446 10.53869 4.67152 0.002732 -0.006408 0.015071 3.77637 11.04026 6.71866 0.009476 0.017331 0.001146 12.14360 4.82387 12.13466 0.005250 -0.005883 0.006134 12.53689 8.92133 10.06887 0.004609 0.005038 -0.000334 3.07907 6.18792 2.45972 -0.005348 0.005018 0.003748 3.34326 10.41974 0.58977 0.005066 0.009372 0.003391 12.29932 11.43065 12.63028 0.016438 0.009704 0.010141 7.73403 1.02897 10.23603 0.005799 -0.003543 0.012578 4.83078 3.82194 7.96734 0.008667 -0.002038 0.007201 9.75072 5.73592 13.31062 -0.000400 -0.001833 0.001239 6.50287 8.41912 11.39862 0.001217 0.002591 -0.005885 10.93790 2.75542 2.61557 -0.008004 0.002107 -0.008980 11.95266 11.23256 5.03740 -0.002442 0.003331 0.001984 1.54993 1.25449 4.59051 0.002009 -0.003733 0.002074 10.33845 13.27740 10.28591 0.004983 0.004803 -0.004540 2.27892 3.71969 10.99728 -0.005774 0.000166 -0.017576 1.23748 1.00495 10.84989 -0.011593 0.003118 -0.004142 4.69153 4.39177 5.08944 -0.007444 -0.004210 0.001534 8.15980 7.41340 4.85594 0.002200 0.001714 -0.003831 2.01886 8.02531 9.16225 -0.016357 -0.008812 0.001121 5.92003 10.53925 9.38445 -0.007353 -0.005800 -0.007574 6.20240 1.47049 3.14402 0.001629 0.001169 0.001773 10.52250 5.62142 9.00316 0.004521 -0.000643 -0.007338 13.03411 4.85566 5.19622 0.005995 -0.004962 -0.007014 8.77561 10.83834 6.94040 0.008368 -0.011451 -0.010099 10.23591 9.65499 2.71731 0.002628 -0.002273 -0.011831 1.35793 9.84557 11.91140 -0.000361 -0.008103 0.002851 1.01318 5.21615 0.49428 -0.002783 0.001139 0.004673 5.23285 10.29479 2.41651 -0.001856 -0.002090 0.010177 5.38963 11.55878 4.54908 -0.005908 -0.008223 0.001332 2.19402 9.17359 6.18311 0.003683 0.004917 -0.004822 2.04750 7.89903 4.05228 0.006809 0.009928 0.005344 6.49355 11.49949 6.69989 -0.000219 0.007336 0.001148 7.52470 0.07853 7.71944 0.000017 0.002120 -0.000703 3.62176 1.72336 8.52999 0.004215 -0.001073 0.004484 2.58469 13.08537 7.51947 0.013913 0.005260 0.003360 5.39783 6.19323 9.67695 -0.009356 0.010404 -0.006118 8.91440 3.28492 11.90743 0.009924 -0.012552 0.007461 10.28086 7.69044 0.79754 -0.000421 0.011290 -0.006301 12.04491 9.40701 0.85707 -0.013360 0.001066 -0.009590 10.20567 11.43578 11.00677 0.001172 -0.009048 0.001178 8.44953 9.70753 10.91121 0.007284 0.001400 -0.000108 1.28978 11.79249 0.10342 0.012298 -0.003911 -0.003480 1.84633 12.47163 2.42884 -0.000820 0.000005 0.002124 11.11023 13.01191 3.24080 0.000106 0.001083 -0.002676 10.55704 12.23316 0.96384 0.001726 -0.000486 -0.003002 1.51061 1.80927 7.61998 0.011307 0.009260 0.000042 10.91938 12.18188 7.69014 -0.004070 -0.001260 -0.003097 9.81304 1.09578 11.94095 -0.004775 -0.000993 -0.004177 9.16818 1.86285 0.71532 0.005695 -0.000401 -0.001679 13.28982 2.66492 1.64670 -0.002295 -0.001442 -0.005827 0.49096 1.84423 12.88752 -0.002743 -0.000261 -0.001140 8.96921 4.03216 1.17218 -0.000306 -0.001341 -0.004866 7.04219 5.20156 2.20517 -0.001656 -0.001511 -0.002889 8.48453 4.13402 6.11260 -0.004115 0.002484 0.003196 10.39878 2.90604 5.07004 -0.008027 0.004554 -0.002115 7.24591 9.05543 7.21250 0.001072 0.004208 -0.002142 3.12714 6.10717 7.14312 -0.008006 -0.004670 -0.000714 1.11674 10.07685 9.28077 0.007278 0.011909 0.005881 13.42803 12.07451 9.93025 0.003104 -0.001404 -0.000055 3.58525 0.31030 11.56654 -0.004811 -0.014702 -0.005710 4.74739 11.58826 11.06203 -0.002254 -0.000085 0.000143 13.25644 3.36081 11.22096 0.006575 -0.002730 -0.018459 11.52001 3.41884 9.44033 -0.001348 0.000999 0.003443 1.16858 4.95009 6.88480 -0.004153 -0.008670 0.007004 2.91835 4.35915 8.53372 -0.001308 -0.001480 -0.007214 11.80202 7.24149 3.70714 0.004807 -0.002112 -0.007302 9.73026 8.37614 8.21507 -0.004052 0.002140 0.008075 7.78911 10.59903 2.46012 -0.000981 0.016488 0.007332 6.36158 12.49319 1.73722 -0.002887 0.000276 -0.003251 7.84487 1.45907 5.00856 0.004592 0.000983 0.003891 9.28595 12.96112 5.73835 -0.001591 -0.001867 -0.004704 4.01079 2.73510 3.03685 0.000205 0.002477 -0.001450 2.82148 3.45800 0.96009 0.000769 0.000573 0.000998 5.85069 1.51781 12.04816 -0.006440 -0.001222 0.007081 7.05910 0.86945 0.61908 -0.007441 0.001484 0.001711 11.26425 6.58061 10.34998 0.019848 0.004253 0.013434 3.72804 2.85041 12.19782 0.001426 -0.002363 0.007985 ----------------------------------------------------------------------------------- total drift: -0.018689 -0.013886 0.013269 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4313929469 eV energy without entropy= -1428.4781937155 energy(sigma->0) = -1428.44699320 d Force = 0.2726468E-03[-0.598E-05, 0.551E-03] d Energy = 0.2902945E-03-0.176E-04 d Force = 0.1048656E+00[ 0.106E+00, 0.104E+00] d Ewald = 0.1048645E+00 0.108E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1773067E-03 (-0.8608824E-02) number of electron 692.0000021 magnetization augmentation part 29.5153099 magnetization free energy = -0.142843157012E+04 energy without entropy= -0.142847846657E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1539141E-03 (-0.1879823E-03) number of electron 692.0000021 magnetization augmentation part 29.5151765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 0.9407 free energy = -0.142843172404E+04 energy without entropy= -0.142847867089E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 3) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) : 0.9685369E-05 (-0.4112240E-05) number of electron 692.0000021 magnetization augmentation part 29.5151765 magnetization free energy = -0.142843171435E+04 energy without entropy= -0.142847865841E+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 -57.1029 2 -55.1937 3 -55.2104 4 -57.1231 5 -55.0502 6 -55.2595 7 -55.2756 8 -55.1623 9 -57.2005 10 -57.2229 11 -55.3228 12 -54.4023 13 -54.2850 14 -55.8358 15 -54.3383 16 -54.4541 17 -55.6442 18 -54.2231 19 -54.3182 20 -55.3573 21 -54.3770 22 -54.2096 23 -57.3720 24 -55.4856 25 -55.4821 26 -57.4207 27 -55.3852 28 -55.4928 29 -55.4585 30 -55.3058 31 -57.3531 32 -57.4001 33 -55.2706 34 -54.0741 35 -54.0290 36 -55.3917 37 -53.8432 38 -54.1046 39 -55.5315 40 -54.0998 41 -54.2684 42 -55.2153 43 -54.2262 44 -54.0822 45 -57.2675 46 -55.2946 47 -55.3734 48 -57.2576 49 -55.2384 50 -55.4484 51 -55.2160 52 -55.1631 53 -56.9072 54 -57.4627 55 -55.3316 56 -54.1548 57 -54.2483 58 -55.6530 59 -54.1354 60 -54.2317 61 -55.9332 62 -54.3360 63 -54.5140 64 -55.3580 65 -54.6229 66 -54.4672 67 -57.1735 68 -55.3475 69 -55.3506 70 -57.2400 71 -55.1933 72 -55.2949 73 -55.3402 74 -55.2707 75 -57.2823 76 -57.1272 77 -55.2678 78 -54.1362 79 -54.1885 80 -55.7149 81 -54.0976 82 -54.1512 83 -56.4215 84 -54.9961 85 -54.9801 86 -56.0070 87 -55.1495 88 -54.5920 89 -57.8334 90 -55.5617 91 -55.5694 92 -57.6843 93 -55.3754 94 -55.4030 95 -55.3843 96 -55.3639 97 -57.3076 98 -57.2507 99 -55.3965 100 -54.4954 101 -54.3794 102 -55.8111 103 -54.2602 104 -54.4729 105 -55.4082 106 -53.7344 107 -53.8026 108 -53.6014 109 -53.9290 110 -53.9986 111 -70.2275 112 -70.5784 113 -70.8541 114 -70.8204 115 -70.6459 116 -70.5329 117 -70.5479 118 -70.6520 119 -71.1530 120 -70.7572 121 -77.2346 122 -75.7947 123 -75.7686 124 -75.9028 125 -75.9615 126 -76.8249 127 -76.0467 128 -76.1416 129 -76.0978 130 -76.1055 131 -77.2554 132 -76.0469 133 -75.8939 134 -75.4914 135 -75.7295 136 -77.1671 137 -75.8048 138 -75.9803 139 -75.9701 140 -75.8369 141 -77.0777 142 -76.6596 143 -76.4093 144 -76.0232 145 -75.9427 146 -37.9083 147 -38.0722 148 -37.5843 149 -37.5954 150 -37.7198 151 -37.7322 152 -37.4466 153 -37.4669 154 -37.7233 155 -37.6145 156 -38.3677 157 -38.1721 158 -37.2299 159 -37.3658 160 -36.9289 161 -37.2433 162 -37.2927 163 -37.3825 164 -37.5339 165 -37.3933 166 -38.2502 167 -38.0840 168 -37.1912 169 -37.6740 170 -37.3699 171 -37.3979 172 -37.5763 173 -37.6799 174 -37.9909 175 -37.8234 176 -38.1416 177 -38.2253 178 -37.2352 179 -37.6453 180 -37.3327 181 -37.1614 182 -37.8389 183 -38.0648 184 -38.1459 185 -37.7153 186 -38.2935 187 -38.3323 188 -37.6556 189 -37.6938 190 -37.5500 191 -37.7688 192 -36.8218 193 -37.0013 194 -37.2843 195 -37.5251 196 -39.8048 197 -36.7656 E-fermi : -0.3365 XC(G=0): -7.3939 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9520 2.00000 2 -22.6519 2.00000 3 -22.6306 2.00000 4 -22.5769 2.00000 5 -22.5745 2.00000 6 -22.5304 2.00000 7 -22.5111 2.00000 8 -22.4922 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-0.000545 -0.003267 6.69707 5.60062 4.86786 0.026069 0.024052 -0.000928 3.75660 9.59322 9.48951 -0.007594 0.006054 0.004716 12.03995 4.99210 7.32576 -0.006708 0.007298 -0.004373 9.30438 10.53863 4.67176 -0.000261 0.001600 0.007930 3.77644 11.04055 6.71863 0.009580 0.017468 0.005092 12.14351 4.82368 12.13491 0.002102 -0.012605 0.007355 12.53698 8.92098 10.06906 0.001088 0.013131 -0.009064 3.07835 6.18809 2.46056 -0.006012 0.000561 0.006551 3.34336 10.41946 0.58963 0.003434 0.003735 0.003053 12.29994 11.43076 12.63031 0.008883 0.002317 0.006493 7.73383 1.02896 10.23698 0.001028 0.004810 0.009987 4.83124 3.82184 7.96736 0.002496 0.001926 0.001832 9.75080 5.73633 13.31089 0.001243 -0.002195 0.003200 6.50353 8.41941 11.39778 0.001995 0.003135 -0.006051 10.93773 2.75549 2.61544 -0.002662 0.000139 -0.008088 11.95261 11.23269 5.03728 -0.000614 0.005911 0.002413 1.55052 1.25408 4.59061 0.001158 -0.005779 0.003488 10.33839 13.27770 10.28564 0.006448 0.005371 -0.004977 2.27938 3.71955 10.99647 0.000949 0.000386 -0.008540 1.23752 1.00489 10.84985 -0.012542 0.002072 -0.005683 4.69139 4.39170 5.08933 -0.006005 -0.001675 0.002496 8.15952 7.41360 4.85556 -0.007526 -0.001790 0.000806 2.01850 8.02535 9.16227 -0.002497 -0.005155 -0.002349 5.91969 10.53926 9.38400 -0.002583 -0.000467 -0.006120 6.20263 1.47074 3.14402 0.002220 -0.001309 0.000608 10.52240 5.62125 9.00315 0.002677 -0.001365 -0.004119 13.03387 4.85568 5.19605 0.003440 -0.003478 -0.004336 8.77548 10.83829 6.94040 0.003915 -0.006319 -0.001831 10.23569 9.65505 2.71735 0.002253 -0.002548 -0.008102 1.35804 9.84518 11.91141 -0.000207 -0.007504 0.002585 1.01280 5.21598 0.49492 -0.002770 0.002465 0.004048 5.23278 10.29452 2.41650 0.000058 -0.001943 0.007352 5.38972 11.55866 4.54902 0.000304 -0.002248 0.000584 2.19390 9.17398 6.18316 -0.000708 0.003149 -0.000583 2.04710 7.89937 4.05242 0.005065 0.007787 0.004519 6.49363 11.49964 6.69997 -0.000484 0.007207 0.000880 7.52481 0.07864 7.71974 0.002494 0.001810 -0.000529 3.62187 1.72334 8.53076 0.005225 -0.003592 0.003307 2.58488 13.08539 7.51983 0.010493 0.004034 0.003139 5.39834 6.19350 9.67667 -0.008112 0.008949 -0.005583 8.91427 3.28500 11.90805 0.007511 -0.010252 0.006303 10.28067 7.69090 0.79787 0.000241 0.012436 -0.006948 12.04498 9.40725 0.85726 -0.011063 0.001988 -0.008639 10.20653 11.43575 11.00647 0.001310 -0.006612 -0.001306 8.45019 9.70770 10.91092 0.005542 0.001438 -0.002141 1.29021 11.79236 0.10347 0.010410 -0.003010 -0.001108 1.84660 12.47145 2.42900 0.001332 -0.000038 0.002823 11.11055 13.01215 3.24071 0.002520 -0.000110 -0.004752 10.55742 12.23330 0.96371 0.004894 -0.000266 -0.002484 1.51102 1.80919 7.62000 0.004921 0.004216 0.000134 10.91943 12.18218 7.68999 -0.006226 -0.002687 -0.003119 9.81304 1.09570 11.94082 -0.003999 -0.000756 -0.004180 9.16813 1.86268 0.71520 0.006885 -0.000322 -0.002150 13.28970 2.66496 1.64667 -0.002282 -0.001787 -0.007373 0.49092 1.84434 12.88746 -0.001657 -0.000644 -0.002481 8.96907 4.03184 1.17190 -0.001034 -0.001217 -0.001087 7.04192 5.20121 2.20466 -0.001233 -0.001546 -0.001232 8.48433 4.13421 6.11228 -0.004040 0.002694 0.004245 10.39865 2.90629 5.06984 -0.006638 0.003740 -0.000579 7.24541 9.05553 7.21226 0.004470 0.006293 -0.002847 3.12692 6.10705 7.14299 -0.005755 -0.003293 -0.000906 1.11663 10.07687 9.28055 0.004261 0.009263 0.004187 13.42798 12.07454 9.93004 -0.001521 -0.000426 -0.000418 3.58497 0.31007 11.56670 -0.000475 -0.009311 -0.001780 4.74707 11.58782 11.06229 -0.000138 -0.000131 0.000786 13.25700 3.36090 11.22067 0.002516 0.000097 -0.006051 11.52011 3.41896 9.44044 -0.001327 0.000910 0.004234 1.16830 4.94955 6.88416 -0.002383 -0.006989 0.003471 2.91832 4.35855 8.53276 0.002883 -0.000998 -0.007568 11.80178 7.24155 3.70715 0.004445 -0.002034 -0.006520 9.73012 8.37609 8.21514 -0.004519 0.002460 0.008654 7.78912 10.59900 2.46028 -0.001513 0.015215 0.006048 6.36156 12.49325 1.73730 -0.000315 0.001942 0.000915 7.84502 1.45916 5.00868 0.004451 0.000874 0.003626 9.28597 12.96109 5.73832 0.000902 -0.000737 -0.000486 4.01098 2.73549 3.03694 -0.000059 0.002787 -0.001164 2.82149 3.45824 0.96030 -0.001421 0.002009 0.001354 5.85004 1.51733 12.04815 -0.007174 -0.000590 0.008220 7.05895 0.86932 0.61892 -0.010749 0.003353 0.002207 11.26429 6.58029 10.35016 0.017098 0.002953 0.011609 3.72769 2.85028 12.19806 -0.000898 -0.001256 0.004676 ----------------------------------------------------------------------------------- total drift: -0.028873 -0.017473 0.009213 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4317143518 eV energy without entropy= -1428.4786584150 energy(sigma->0) = -1428.44736237 d Force = 0.3116850E-03[ 0.252E-03, 0.372E-03] d Energy = 0.3214049E-03-0.972E-05 d Force =-0.1805404E-01[-0.179E-01,-0.182E-01] d Ewald =-0.1805402E-01-0.280E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000321 1 .order -0.000312 -0.000372 -0.000252 (g-gl).g = 0.186E-02 g.g = 0.211E-02 gl.gl = 0.171E-02 g(Force) = 0.211E-02 g(Stress)= 0.000E+00 ortho =-0.138E-04 gamma = 1.09092 trial = 0.17753 opt step = 0.55061 (harmonic = 0.55061) maximal distance =0.00293671 next E = -1428.431969 (d E = -0.00058) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3673723E-03 (-0.3770266E-01) number of electron 692.0000021 magnetization augmentation part 29.5154705 magnetization free energy = -0.142843135666E+04 energy without entropy= -0.142847853130E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.6365921E-03 (-0.8004518E-03) number of electron 692.0000021 magnetization augmentation part 29.5152091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9614 0.9614 free energy = -0.142843199326E+04 energy without entropy= -0.142847928684E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.4240561E-04 (-0.1954083E-04) number of electron 692.0000021 magnetization augmentation part 29.5152614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5006 0.9804 2.0208 free energy = -0.142843195085E+04 energy without entropy= -0.142847926451E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 4) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2475776E-05 (-0.9597910E-05) number of electron 692.0000021 magnetization augmentation part 29.5152614 magnetization free energy = -0.142843195333E+04 energy without entropy= -0.142847929810E+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 -55.1930 3 -55.2101 4 -57.1244 5 -55.0504 6 -55.2597 7 -55.2756 8 -55.1613 9 -57.1997 10 -57.2214 11 -55.3192 12 -54.3991 13 -54.2823 14 -55.8350 15 -54.3352 16 -54.4509 17 -55.6438 18 -54.2229 19 -54.3184 20 -55.3575 21 -54.3772 22 -54.2093 23 -57.3713 24 -55.4855 25 -55.4819 26 -57.4208 27 -55.3855 28 -55.4930 29 -55.4587 30 -55.3058 31 -57.3539 32 -57.4000 33 -55.2726 34 -54.0762 35 -54.0306 36 -55.3930 37 -53.8450 38 -54.1062 39 -55.5310 40 -54.0984 41 -54.2670 42 -55.2149 43 -54.2271 44 -54.0828 45 -57.2679 46 -55.2951 47 -55.3735 48 -57.2567 49 -55.2388 50 -55.4489 51 -55.2164 52 -55.1636 53 -56.9077 54 -57.4625 55 -55.3327 56 -54.1557 57 -54.2496 58 -55.6552 59 -54.1369 60 -54.2326 61 -55.9341 62 -54.3359 63 -54.5137 64 -55.3580 65 -54.6233 66 -54.4676 67 -57.1739 68 -55.3474 69 -55.3507 70 -57.2389 71 -55.1931 72 -55.2947 73 -55.3400 74 -55.2700 75 -57.2806 76 -57.1268 77 -55.2669 78 -54.1346 79 -54.1868 80 -55.7134 81 -54.0965 82 -54.1504 83 -56.4229 84 -54.9958 85 -54.9811 86 -56.0081 87 -55.1488 88 -54.5910 89 -57.8333 90 -55.5615 91 -55.5692 92 -57.6841 93 -55.3756 94 -55.4027 95 -55.3839 96 -55.3635 97 -57.3067 98 -57.2511 99 -55.3975 100 -54.4966 101 -54.3808 102 -55.8119 103 -54.2609 104 -54.4729 105 -55.4094 106 -53.7351 107 -53.8030 108 -53.6021 109 -53.9300 110 -54.0004 111 -70.2274 112 -70.5760 113 -70.8539 114 -70.8211 115 -70.6459 116 -70.5334 117 -70.5471 118 -70.6514 119 -71.1530 120 -70.7564 121 -77.2353 122 -75.7948 123 -75.7723 124 -75.9027 125 -75.9596 126 -76.8223 127 -76.0438 128 -76.1443 129 -76.0984 130 -76.1053 131 -77.2598 132 -76.0469 133 -75.8919 134 -75.4918 135 -75.7326 136 -77.1651 137 -75.8048 138 -75.9772 139 -75.9650 140 -75.8382 141 -77.0767 142 -76.6598 143 -76.4085 144 -76.0242 145 -75.9430 146 -37.9086 147 -38.0710 148 -37.5835 149 -37.5976 150 -37.7202 151 -37.7316 152 -37.4469 153 -37.4687 154 -37.7220 155 -37.6164 156 -38.3667 157 -38.1701 158 -37.2309 159 -37.3683 160 -36.9327 161 -37.2462 162 -37.2889 163 -37.3827 164 -37.5333 165 -37.3920 166 -38.2451 167 -38.0867 168 -37.1916 169 -37.6738 170 -37.3700 171 -37.4002 172 -37.5742 173 -37.6800 174 -37.9926 175 -37.8250 176 -38.1443 177 -38.2229 178 -37.2359 179 -37.6476 180 -37.3375 181 -37.1616 182 -37.8477 183 -38.0648 184 -38.1471 185 -37.7172 186 -38.2932 187 -38.3328 188 -37.6581 189 -37.6915 190 -37.5507 191 -37.7722 192 -36.8221 193 -37.0035 194 -37.2839 195 -37.5242 196 -39.8072 197 -36.7684 E-fermi : -0.3378 XC(G=0): -7.3939 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9527 2.00000 2 -22.6478 2.00000 3 -22.6328 2.00000 4 -22.5805 2.00000 5 -22.5768 2.00000 6 -22.5314 2.00000 7 -22.5084 2.00000 8 -22.4925 2.00000 9 -22.4264 2.00000 10 -22.3962 2.00000 11 -22.3577 2.00000 12 -22.3488 2.00000 13 -22.3065 2.00000 14 -22.2437 2.00000 15 -22.1850 2.00000 16 -22.0493 2.00000 17 -22.0394 2.00000 18 -21.9356 2.00000 19 -21.8800 2.00000 20 -21.8529 2.00000 21 -21.8329 2.00000 22 -21.8111 2.00000 23 -21.7558 2.00000 24 -21.7003 2.00000 25 -21.4700 2.00000 26 -20.2440 2.00000 27 -19.9021 2.00000 28 -19.8440 2.00000 29 -19.8353 2.00000 30 -19.7312 2.00000 31 -19.6931 2.00000 32 -19.6931 2.00000 33 -19.6527 2.00000 34 -19.6121 2.00000 35 -19.3380 2.00000 36 -18.1267 2.00000 37 -18.0561 2.00000 38 -17.9327 2.00000 39 -17.8938 2.00000 40 -17.7075 2.00000 41 -17.2438 2.00000 42 -17.0877 2.00000 43 -17.0719 2.00000 44 -16.9300 2.00000 45 -16.8580 2.00000 46 -16.8008 2.00000 47 -16.7233 2.00000 48 -16.6451 2.00000 49 -16.5481 2.00000 50 -16.3515 2.00000 51 -15.9789 2.00000 52 -15.9081 2.00000 53 -15.8161 2.00000 54 -15.7077 2.00000 55 -15.5792 2.00000 56 -15.3210 2.00000 57 -15.2387 2.00000 58 -15.2068 2.00000 59 -15.0326 2.00000 60 -14.9640 2.00000 61 -14.9491 2.00000 62 -14.7376 2.00000 63 -14.7055 2.00000 64 -14.6770 2.00000 65 -14.3782 2.00000 66 -14.2884 2.00000 67 -14.2461 2.00000 68 -14.1813 2.00000 69 -14.1504 2.00000 70 -14.1304 2.00000 71 -14.0422 2.00000 72 -13.9831 2.00000 73 -13.9407 2.00000 74 -13.9310 2.00000 75 -13.8814 2.00000 76 -13.8208 2.00000 77 -13.6642 2.00000 78 -13.5915 2.00000 79 -13.4455 2.00000 80 -13.3338 2.00000 81 -12.9972 2.00000 82 -12.8751 2.00000 83 -12.8474 2.00000 84 -12.7392 2.00000 85 -12.6137 2.00000 86 -12.5218 2.00000 87 -12.5100 2.00000 88 -12.4568 2.00000 89 -12.4008 2.00000 90 -12.2403 2.00000 91 -12.1314 2.00000 92 -11.9611 2.00000 93 -11.9198 2.00000 94 -11.6967 2.00000 95 -11.6623 2.00000 96 -11.5725 2.00000 97 -11.4204 2.00000 98 -11.4058 2.00000 99 -11.2734 2.00000 100 -11.1621 2.00000 101 -11.1262 2.00000 102 -11.0233 2.00000 103 -10.9961 2.00000 104 -10.9512 2.00000 105 -10.9341 2.00000 106 -10.8514 2.00000 107 -10.7876 2.00000 108 -10.6441 2.00000 109 -10.6097 2.00000 110 -10.5239 2.00000 111 -10.5011 2.00000 112 -10.4803 2.00000 113 -10.3736 2.00000 114 -10.3319 2.00000 115 -10.2903 2.00000 116 -10.2277 2.00000 117 -10.2190 2.00000 118 -10.1590 2.00000 119 -10.1321 2.00000 120 -10.0577 2.00000 121 -10.0064 2.00000 122 -9.9600 2.00000 123 -9.8725 2.00000 124 -9.7511 2.00000 125 -9.6653 2.00000 126 -9.5266 2.00000 127 -9.4233 2.00000 128 -9.3695 2.00000 129 -9.2788 2.00000 130 -9.1691 2.00000 131 -9.1303 2.00000 132 -9.0691 2.00000 133 -9.0562 2.00000 134 -8.9961 2.00000 135 -8.9022 2.00000 136 -8.8120 2.00000 137 -8.7694 2.00000 138 -8.7525 2.00000 139 -8.7381 2.00000 140 -8.6613 2.00000 141 -8.6524 2.00000 142 -8.4219 2.00000 143 -8.3558 2.00000 144 -8.3068 2.00000 145 -8.2354 2.00000 146 -8.0980 2.00000 147 -8.0619 2.00000 148 -8.0310 2.00000 149 -7.9716 2.00000 150 -7.8619 2.00000 151 -7.8184 2.00000 152 -7.8012 2.00000 153 -7.7517 2.00000 154 -7.7366 2.00000 155 -7.6709 2.00000 156 -7.6256 2.00000 157 -7.5821 2.00000 158 -7.5255 2.00000 159 -7.4841 2.00000 160 -7.3804 2.00000 161 -7.3449 2.00000 162 -7.3000 2.00000 163 -7.2575 2.00000 164 -7.1701 2.00000 165 -7.1463 2.00000 166 -7.1105 2.00000 167 -7.0946 2.00000 168 -7.0780 2.00000 169 -7.0712 2.00000 170 -7.0608 2.00000 171 -7.0027 2.00000 172 -6.9821 2.00000 173 -6.9685 2.00000 174 -6.9581 2.00000 175 -6.9185 2.00000 176 -6.8868 2.00000 177 -6.8659 2.00000 178 -6.8454 2.00000 179 -6.8066 2.00000 180 -6.7752 2.00000 181 -6.7663 2.00000 182 -6.7482 2.00000 183 -6.6989 2.00000 184 -6.6909 2.00000 185 -6.6427 2.00000 186 -6.6353 2.00000 187 -6.6126 2.00000 188 -6.5898 2.00000 189 -6.5380 2.00000 190 -6.5230 2.00000 191 -6.4717 2.00000 192 -6.4336 2.00000 193 -6.4128 2.00000 194 -6.3891 2.00000 195 -6.3490 2.00000 196 -6.3343 2.00000 197 -6.3285 2.00000 198 -6.3124 2.00000 199 -6.2895 2.00000 200 -6.2446 2.00000 201 -6.2257 2.00000 202 -6.1821 2.00000 203 -6.1447 2.00000 204 -6.1312 2.00000 205 -6.1004 2.00000 206 -6.0734 2.00000 207 -6.0615 2.00000 208 -6.0558 2.00000 209 -6.0043 2.00000 210 -5.9796 2.00000 211 -5.9596 2.00000 212 -5.9487 2.00000 213 -5.9046 2.00000 214 -5.8957 2.00000 215 -5.8692 2.00000 216 -5.8621 2.00000 217 -5.8450 2.00000 218 -5.8186 2.00000 219 -5.8072 2.00000 220 -5.7781 2.00000 221 -5.7522 2.00000 222 -5.7248 2.00000 223 -5.7058 2.00000 224 -5.6620 2.00000 225 -5.6414 2.00000 226 -5.6319 2.00000 227 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----------------------------------------------------------------------------------- total drift: -0.015792 -0.021197 0.018118 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4319533271 eV energy without entropy= -1428.4792980994 energy(sigma->0) = -1428.44773492 d Force = 0.1559421E-03[-0.217E-03, 0.529E-03] d Energy = 0.2389754E-03-0.830E-04 d Force =-0.3693749E-01[-0.363E-01,-0.376E-01] d Ewald =-0.3693761E-01 0.121E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5290649E-04 (-0.3167882E-02) number of electron 692.0000021 magnetization augmentation part 29.5152289 magnetization free energy = -0.142843189794E+04 energy without entropy= -0.142847922647E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 2) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.5238348E-04 (-0.6820739E-04) number of electron 692.0000021 magnetization augmentation part 29.5153010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9256 0.9256 free energy = -0.142843195033E+04 energy without entropy= -0.142847927216E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4901754E-05 (-0.1448063E-05) number of electron 692.0000021 magnetization augmentation part 29.5153010 magnetization free energy = -0.142843194543E+04 energy without entropy= -0.142847928171E+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 -57.1026 2 -55.1931 3 -55.2101 4 -57.1241 5 -55.0501 6 -55.2594 7 -55.2754 8 -55.1616 9 -57.1995 10 -57.2214 11 -55.3192 12 -54.3992 13 -54.2822 14 -55.8341 15 -54.3352 16 -54.4510 17 -55.6435 18 -54.2226 19 -54.3181 20 -55.3571 21 -54.3768 22 -54.2090 23 -57.3714 24 -55.4857 25 -55.4821 26 -57.4208 27 -55.3855 28 -55.4931 29 -55.4588 30 -55.3060 31 -57.3540 32 -57.4003 33 -55.2723 34 -54.0759 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Kinetic 11611.06657 11712.55954 11660.15493 -20.66534 -80.52183 -76.12108 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.7855876 -13.7900011 -17.1176665 1.2525889 -1.3569841 4.2149508 in kB -12.3747946 -9.0840082 -11.2760704 0.8251288 -0.8938980 2.7765515 external PRESSURE = -10.9116244 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 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.57665 5.94117 11.88754 -0.001674 0.003757 -0.004433 0.27769 6.63250 12.48312 0.001977 -0.003930 0.007298 0.37652 7.90208 11.89621 0.002930 -0.005178 0.004292 12.76964 8.02000 10.86305 -0.000341 -0.015695 0.005660 1.30882 8.83972 12.32498 0.002892 0.003063 0.001781 2.11979 8.42332 13.37408 -0.002442 0.001022 -0.003526 2.03417 7.14442 0.47251 -0.005755 0.002865 -0.004067 1.11615 6.19795 0.03402 -0.010115 -0.010463 -0.002016 2.88448 7.11448 1.68939 -0.000468 -0.000473 0.001204 3.02280 9.25046 0.73868 0.003512 0.014887 -0.008917 3.65109 9.01144 3.11076 0.004702 0.013702 0.022268 4.59139 10.02984 3.25460 -0.007768 -0.002697 0.000650 4.67578 10.74338 4.45147 -0.016990 -0.006980 0.011221 3.81443 10.41652 5.49750 0.003680 -0.013816 -0.024316 2.87666 9.38504 5.36003 0.006188 0.004861 -0.006888 2.79453 8.68351 4.17129 -0.000743 0.010109 0.006576 4.46550 12.20904 7.02476 0.000647 0.001399 -0.000574 5.85420 12.30592 7.05254 -0.000840 -0.002455 0.001944 6.44116 0.02618 7.63242 -0.016806 -0.001335 0.004185 5.63463 1.03264 8.16533 0.006143 0.010544 0.002550 4.24156 0.94205 8.09687 0.000830 -0.007095 -0.002129 3.66251 13.22864 7.52286 -0.002833 -0.005233 0.006194 7.17339 2.05005 9.87891 0.000686 -0.026358 -0.001408 7.29581 3.42175 10.44349 0.002697 -0.007718 0.004676 6.35086 4.23972 9.81628 0.003463 -0.015117 -0.004570 5.67505 3.44426 8.76982 0.007954 -0.010585 0.004542 6.14897 5.57186 10.16149 0.008946 0.009422 0.006354 7.01301 6.05236 11.13692 0.003149 0.015457 0.004969 7.98129 5.24313 11.73698 -0.000535 0.014923 0.008251 8.14545 3.89620 11.43627 0.000662 0.006042 0.001258 8.83565 6.09743 12.58906 -0.010308 -0.005800 -0.009450 7.21018 7.44682 11.61583 -0.001591 -0.005222 -0.010815 9.27854 8.54819 12.55449 0.009108 0.010618 0.010082 10.27447 8.49044 0.06453 0.003145 -0.000879 0.002232 11.27654 9.45084 0.08695 0.004997 -0.009155 0.008835 11.26486 10.49315 12.63475 0.009899 0.012125 0.009047 10.23879 10.59519 11.69617 0.002937 0.000934 -0.000493 9.24685 9.62124 11.64953 0.000480 -0.003900 -0.005756 12.62470 11.92453 0.41729 -0.001294 0.001863 0.009904 0.49214 12.05057 0.79840 -0.001753 0.000947 -0.004136 0.80620 12.44170 2.10594 -0.000841 -0.003735 -0.007829 13.24301 12.73939 2.99437 0.005277 0.002605 0.019455 11.91060 12.72061 2.55991 -0.004233 0.001203 -0.003936 11.59664 12.29919 1.28469 -0.014737 -0.000096 -0.003228 12.57028 12.26047 5.28289 0.001649 -0.006954 -0.005340 12.62182 12.97413 6.56371 -0.000503 -0.006157 -0.008542 0.21664 0.47781 6.50678 -0.009155 -0.002586 0.004234 0.71005 0.52631 5.08638 0.000817 0.000027 -0.012152 0.63809 1.15971 7.64499 0.016414 -0.001456 -0.003512 13.33151 0.96216 8.78933 -0.008904 0.002562 -0.006078 12.15819 0.21349 8.75519 -0.001438 0.006726 0.015703 11.78955 12.84064 7.66319 0.014133 0.008167 -0.002351 11.45641 0.32403 10.04532 0.001807 0.003976 0.009154 0.05658 1.48687 10.20483 0.018647 -0.006397 0.022369 11.92841 1.46500 12.21628 0.001711 -0.006786 -0.022800 10.57940 1.47012 12.61643 -0.001310 -0.000157 -0.000521 10.21521 1.90978 0.41682 -0.000270 0.005919 0.015853 11.18635 2.37921 1.30303 -0.006736 -0.006371 -0.006266 12.53129 2.34842 0.92818 -0.007092 0.003592 0.010298 12.90344 1.88207 13.14140 0.009279 0.006955 0.009613 9.78686 3.36820 3.05778 -0.008924 0.005722 -0.005033 8.83542 3.99944 2.24927 0.000623 -0.002422 -0.007429 7.76167 4.67580 2.83337 0.000504 -0.000348 -0.011751 7.62899 4.72494 4.21862 -0.021157 0.011554 0.007420 8.57731 4.07988 5.02487 0.005708 -0.001029 0.004422 9.64566 3.40068 4.45318 0.004698 -0.001637 -0.009799 5.38796 5.34221 5.37743 0.006564 -0.006850 -0.005238 5.11229 6.47899 6.32885 -0.002781 -0.004807 -0.002886 6.22105 7.33360 6.32357 0.004587 -0.010969 -0.020081 7.16346 6.85236 5.29198 0.010929 -0.008822 -0.018792 6.37084 8.40525 7.19937 -0.005129 0.000137 0.006406 5.30505 8.60291 8.06454 -0.002957 0.008583 0.003792 4.15094 7.81780 8.02176 0.007807 0.002877 -0.001909 4.02193 6.72390 7.16359 -0.005059 -0.005076 -0.001363 3.15440 8.43027 8.94446 -0.028920 -0.004722 0.007652 5.11006 9.69501 9.04668 -0.004823 -0.000546 -0.003076 3.05171 10.71345 10.02762 -0.012433 0.014081 0.002592 1.69067 10.87421 9.74525 0.014897 -0.006995 -0.000843 1.02478 12.04426 10.09775 0.012213 0.000794 0.000615 1.73167 13.11694 10.64816 -0.002194 0.009374 -0.001274 3.05724 12.91400 11.04561 -0.013716 -0.008739 -0.006297 3.71024 11.71470 10.76254 -0.004478 -0.009309 -0.007484 1.50809 3.63267 10.03402 -0.010611 -0.011219 -0.006076 0.10756 3.06086 10.20807 0.018639 -0.001185 -0.021913 12.57538 3.58024 9.22523 -0.003543 0.005965 -0.005036 12.96632 4.27365 8.13088 0.003334 0.001350 -0.001581 0.90274 4.48745 7.83490 -0.005432 -0.000134 -0.003876 1.86618 4.15140 8.72280 -0.012560 -0.003913 -0.003010 11.07115 5.82580 7.92184 -0.003479 0.012178 -0.002974 10.85950 6.95008 7.00653 0.000635 -0.009648 -0.000015 11.50008 6.66452 5.79193 -0.000985 -0.001321 0.002219 12.28789 5.42028 5.97682 -0.000630 -0.004168 -0.005101 11.37312 7.49114 4.67824 0.001844 -0.004561 0.009670 10.62004 8.63944 4.89895 -0.001595 0.006065 -0.002738 10.10107 8.97076 6.15271 -0.004983 0.002380 0.002641 10.17780 8.13244 7.25190 0.007104 -0.005617 -0.005055 9.32828 10.22129 6.03321 0.005649 -0.008092 -0.006605 10.09142 9.62926 3.92478 -0.002776 -0.000794 -0.001409 8.60878 11.65608 4.15352 -0.000690 -0.005800 -0.003622 7.81189 11.53978 3.01054 -0.001196 0.009240 0.008038 7.01759 12.61029 2.59884 0.000681 -0.011836 -0.008743 7.02416 0.39586 3.34279 -0.001173 -0.002488 -0.009308 7.86139 0.52243 4.45640 -0.003908 0.003015 -0.002295 8.65562 12.86666 4.85663 -0.000921 -0.009191 -0.005130 5.57715 1.74711 1.94149 0.002567 -0.005153 -0.007400 4.38994 2.47659 2.04745 0.005158 0.000569 0.011509 3.73915 2.87390 0.88264 0.007713 -0.001768 -0.000082 4.25370 2.53750 13.09779 0.002386 -0.009686 -0.002210 5.43841 1.80589 13.01587 0.000554 0.000981 0.003782 6.12094 1.41831 0.69760 0.005669 -0.003595 -0.007788 12.04431 6.83270 10.96626 -0.000360 -0.000318 -0.000421 3.39468 8.42985 1.83911 -0.003237 -0.006134 -0.013093 6.19899 2.14173 8.85086 -0.002633 0.004559 0.004419 8.40762 7.43543 12.37431 0.009693 0.004069 0.001756 13.41688 12.94872 4.39412 0.000995 -0.000284 0.001418 12.28672 1.05161 10.89862 -0.018105 -0.001607 -0.002989 6.69691 5.60079 4.86720 0.016605 0.020235 0.005736 3.75624 9.59314 9.48929 -0.004445 0.003844 0.002655 12.03951 4.99206 7.32553 0.003082 -0.003842 0.003490 9.30426 10.53854 4.67212 -0.005274 0.014124 -0.002257 3.77655 11.04097 6.71860 0.010397 0.019784 0.012238 12.14337 4.82340 12.13529 -0.005910 -0.031262 0.010393 12.53711 8.92045 10.06934 -0.003592 0.020971 -0.018175 3.07729 6.18834 2.46182 -0.002882 -0.014239 0.014531 3.34351 10.41904 0.58943 -0.001875 -0.011034 0.003529 12.30088 11.43093 12.63035 -0.000414 -0.008636 -0.001804 7.73355 1.02895 10.23839 -0.004344 0.016028 0.007823 4.83193 3.82169 7.96737 -0.002557 0.005463 -0.002575 9.75093 5.73695 13.31130 0.006049 -0.002885 0.007769 6.50452 8.41985 11.39652 0.003192 0.003285 -0.005377 10.93748 2.75560 2.61523 0.004187 -0.002576 -0.009483 11.95254 11.23289 5.03710 0.003866 0.012410 0.003941 1.55140 1.25347 4.59077 0.000772 -0.004945 0.003691 10.33830 13.27814 10.28524 0.011729 0.006547 -0.006341 2.28007 3.71933 10.99526 0.009753 0.002007 0.000007 1.23758 1.00480 10.84980 -0.016554 -0.000047 -0.009899 4.69119 4.39159 5.08918 -0.005359 -0.000480 0.003461 8.15911 7.41390 4.85501 -0.024032 -0.009970 0.010195 2.01795 8.02543 9.16229 0.014981 -0.001121 -0.006744 5.91919 10.53927 9.38334 0.001461 0.003412 -0.004310 6.20297 1.47113 3.14402 0.002650 -0.003589 -0.000168 10.52227 5.62099 9.00314 -0.001050 -0.002852 0.003246 13.03353 4.85569 5.19579 -0.001188 -0.000057 0.000426 8.77529 10.83823 6.94040 -0.004642 0.003963 0.013748 10.23537 9.65514 2.71740 0.001532 -0.002863 0.000234 1.35820 9.84459 11.91141 -0.000070 -0.007727 0.002606 1.01223 5.21574 0.49586 -0.002718 0.003192 0.003246 5.23267 10.29411 2.41649 0.002906 -0.001569 0.002582 5.38985 11.55849 4.54893 0.009960 0.007524 -0.000326 2.19372 9.17457 6.18324 -0.007940 0.000182 0.006570 2.04649 7.89987 4.05262 0.001938 0.003981 0.003324 6.49377 11.49986 6.70010 -0.001155 0.007107 0.000308 7.52497 0.07881 7.72019 0.006672 0.001521 -0.000465 3.62205 1.72330 8.53190 0.006631 -0.007214 0.001060 2.58515 13.08542 7.52037 0.005275 0.002325 0.002485 5.39910 6.19391 9.67626 -0.006327 0.006530 -0.004375 8.91406 3.28512 11.90896 0.004140 -0.006852 0.004232 10.28038 7.69159 0.79837 0.001034 0.014694 -0.008678 12.04508 9.40760 0.85753 -0.007680 0.003330 -0.007134 10.20782 11.43571 11.00602 0.000981 -0.002474 -0.004967 8.45118 9.70796 10.91048 0.002920 0.001572 -0.004646 1.29085 11.79217 0.10355 0.008012 -0.001884 0.001660 1.84700 12.47118 2.42925 0.005591 -0.000059 0.004217 11.11102 13.01251 3.24058 0.006778 -0.002409 -0.008739 10.55800 12.23350 0.96352 0.010769 0.000047 -0.001192 1.51163 1.80906 7.62001 -0.004916 -0.003112 0.000127 10.91951 12.18263 7.68976 -0.009277 -0.004879 -0.003230 9.81303 1.09557 11.94063 -0.003111 -0.000441 -0.004271 9.16807 1.86244 0.71502 0.008707 -0.000104 -0.002903 13.28953 2.66501 1.64662 -0.002631 -0.002449 -0.009957 0.49086 1.84451 12.88737 -0.000211 -0.001309 -0.004393 8.96887 4.03138 1.17149 -0.002004 -0.000866 0.004045 7.04153 5.20069 2.20389 -0.001064 -0.001054 0.000766 8.48404 4.13450 6.11180 -0.003973 0.002930 0.005105 10.39845 2.90666 5.06955 -0.004957 0.002670 0.001517 7.24466 9.05569 7.21191 0.009277 0.008915 -0.003503 3.12661 6.10687 7.14280 -0.002949 -0.001730 -0.001198 1.11645 10.07688 9.28023 -0.000665 0.004259 0.001037 13.42790 12.07460 9.92973 -0.009586 0.001082 -0.001095 3.58457 0.30973 11.56693 0.006172 -0.000868 0.003977 4.74659 11.58718 11.06267 0.002782 -0.000104 0.001424 13.25782 3.36103 11.22024 -0.003979 0.004769 0.013611 11.52026 3.41914 9.44061 -0.000877 0.000841 0.005157 1.16790 4.94874 6.88321 0.000161 -0.003449 -0.002678 2.91828 4.35765 8.53133 0.010098 0.000585 -0.007955 11.80142 7.24163 3.70716 0.003858 -0.001806 -0.004969 9.72992 8.37601 8.21525 -0.005483 0.003109 0.010056 7.78913 10.59895 2.46052 -0.002451 0.013808 0.004371 6.36154 12.49335 1.73742 0.004159 0.004409 0.007981 7.84525 1.45930 5.00886 0.003991 0.001252 0.003416 9.28598 12.96104 5.73828 0.004915 0.000900 0.006223 4.01126 2.73607 3.03708 -0.000788 0.003161 -0.000296 2.82152 3.45859 0.96060 -0.005561 0.004549 0.001913 5.84907 1.51662 12.04813 -0.008392 0.000842 0.010438 7.05873 0.86913 0.61868 -0.016756 0.006891 0.002898 11.26436 6.57981 10.35042 0.012432 0.000803 0.008272 3.72717 2.85008 12.19841 -0.004423 0.000706 -0.000866 ----------------------------------------------------------------------------------- total drift: -0.018634 -0.021572 0.017106 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4319454266 eV energy without entropy= -1428.4792817055 energy(sigma->0) = -1428.44772419 d Force = 0.1564080E-04[-0.319E-04, 0.632E-04] d Energy =-0.7900548E-05 0.235E-04 d Force = 0.1061062E-01[ 0.107E-01, 0.106E-01] d Ewald = 0.1061096E-01-0.347E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.6 % volume of typ 2: 0.7 % volume of typ 3: 1.7 % volume of typ 4: 0.3 % total charge # of ion s p d tot ------------------------------------------ 1 0.697 1.454 0.093 2.244 2 0.700 1.506 0.037 2.244 3 0.700 1.498 0.037 2.234 4 0.696 1.443 0.092 2.231 5 0.699 1.491 0.033 2.223 6 0.699 1.507 0.038 2.244 7 0.699 1.507 0.037 2.243 8 0.696 1.489 0.033 2.218 9 0.698 1.444 0.091 2.232 10 0.698 1.441 0.090 2.230 11 0.682 1.490 0.047 2.219 12 0.696 1.494 0.033 2.223 13 0.692 1.509 0.032 2.233 14 0.689 1.455 0.057 2.200 15 0.695 1.510 0.032 2.238 16 0.696 1.499 0.033 2.228 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 0.047 2.219 21 0.697 1.502 0.033 2.232 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 1.512 0.038 2.250 26 0.698 1.451 0.092 2.241 27 0.696 1.493 0.033 2.222 28 0.700 1.508 0.038 2.246 29 0.701 1.511 0.038 2.250 30 0.697 1.492 0.033 2.222 31 0.698 1.448 0.091 2.237 32 0.696 1.443 0.090 2.230 33 0.683 1.481 0.046 2.209 34 0.697 1.502 0.033 2.232 35 0.697 1.509 0.033 2.239 36 0.689 1.453 0.054 2.197 37 0.698 1.507 0.032 2.237 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 0.694 1.489 0.032 2.215 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 2.219 49 0.695 1.492 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 0.092 2.247 54 0.657 1.365 0.059 2.081 55 0.680 1.472 0.045 2.197 56 0.695 1.497 0.032 2.224 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 2.189 62 0.693 1.505 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 2.231 67 0.696 1.432 0.090 2.218 68 0.697 1.493 0.036 2.227 69 0.700 1.509 0.038 2.247 70 0.700 1.452 0.092 2.244 71 0.697 1.495 0.033 2.225 72 0.702 1.512 0.038 2.252 73 0.698 1.506 0.037 2.242 74 0.695 1.484 0.033 2.212 75 0.695 1.437 0.089 2.221 76 0.697 1.444 0.091 2.232 77 0.681 1.479 0.045 2.205 78 0.697 1.503 0.033 2.232 79 0.695 1.511 0.033 2.238 80 0.685 1.445 0.053 2.184 81 0.695 1.502 0.032 2.228 82 0.695 1.490 0.032 2.217 83 0.703 1.435 0.077 2.214 84 0.674 1.494 0.031 2.200 85 0.696 1.479 0.031 2.206 86 0.683 1.484 0.047 2.214 87 0.702 1.480 0.033 2.215 88 0.704 1.502 0.031 2.238 89 0.700 1.444 0.090 2.234 90 0.700 1.519 0.039 2.258 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 2.215 94 0.701 1.502 0.037 2.240 95 0.703 1.513 0.038 2.255 96 0.697 1.497 0.033 2.227 97 0.698 1.450 0.091 2.240 98 0.699 1.443 0.092 2.234 99 0.682 1.493 0.047 2.221 100 0.695 1.493 0.033 2.220 101 0.692 1.505 0.032 2.228 102 0.687 1.455 0.057 2.199 103 0.698 1.511 0.032 2.241 104 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 2.233 111 0.973 2.267 0.027 3.267 112 0.967 2.230 0.032 3.229 113 0.967 2.236 0.032 3.235 114 0.965 2.226 0.031 3.223 115 0.966 2.232 0.032 3.230 116 0.961 2.217 0.030 3.208 117 0.965 2.233 0.032 3.229 118 0.964 2.220 0.031 3.214 119 0.966 2.228 0.031 3.225 120 0.966 2.244 0.033 3.243 121 1.244 2.932 0.022 4.198 122 1.277 2.880 0.024 4.181 123 1.276 2.877 0.023 4.177 124 1.279 2.871 0.024 4.174 125 1.278 2.875 0.024 4.177 126 1.248 2.911 0.021 4.181 127 1.282 2.868 0.025 4.174 128 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 2.885 0.023 4.185 139 1.276 2.879 0.023 4.178 140 1.281 2.875 0.024 4.180 141 1.248 2.926 0.022 4.196 142 1.273 2.889 0.023 4.185 143 1.281 2.870 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 0.166 167 0.161 0.002 0.000 0.163 168 0.162 0.002 0.000 0.165 169 0.165 0.002 0.000 0.167 170 0.163 0.002 0.000 0.166 171 0.164 0.002 0.000 0.166 172 0.164 0.002 0.000 0.166 173 0.164 0.002 0.000 0.166 174 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 0.162 183 0.163 0.002 0.000 0.166 184 0.164 0.002 0.000 0.166 185 0.162 0.002 0.000 0.164 186 0.162 0.002 0.000 0.164 187 0.162 0.002 0.000 0.164 188 0.164 0.002 0.000 0.166 189 0.164 0.002 0.000 0.166 190 0.164 0.002 0.000 0.167 191 0.165 0.002 0.000 0.168 192 0.162 0.002 0.000 0.164 193 0.166 0.002 0.000 0.168 194 0.166 0.002 0.000 0.169 195 0.165 0.002 0.000 0.167 196 0.152 0.004 0.000 0.157 197 0.164 0.002 0.000 0.166 -------------------------------------------------- tot 126.36 257.81 6.08 390.26 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): 9599.461 User time (sec): 7147.821 System time (sec): 2451.640 Elapsed time (sec): 9653.944 Maximum memory used (kb): 598868. Average memory used (kb): N/A Minor page faults: 1672664 Major page faults: 0 Voluntary context switches: 169768