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 23:11:12 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 (test-4) PREC = Normal ENCUT = 400.000 IBRION = 2 NSW = 800 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 1.49 2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.49 3 0.029 0.591 0.882- 5 1.39 2 1.40 4 1.50 4 0.948 0.600 0.806- 123 1.23 111 1.40 3 1.50 5 0.097 0.661 0.915- 146 1.09 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 1.42 7 1.49 10 0.224 0.692 0.055- 125 1.22 112 1.43 6 1.48 11 0.272 0.673 0.231- 12 1.39 16 1.41 112 1.43 12 0.341 0.749 0.241- 148 1.09 11 1.39 13 1.40 13 0.347 0.802 0.330- 149 1.09 14 1.40 12 1.40 14 0.284 0.777 0.408- 121 1.38 13 1.40 15 1.40 15 0.215 0.700 0.398- 150 1.09 16 1.39 14 1.40 16 0.209 0.648 0.310- 151 1.09 15 1.39 11 1.41 17 0.331 0.911 0.521- 121 1.39 22 1.39 18 1.39 18 0.435 0.918 0.523- 152 1.09 17 1.39 19 1.40 19 0.478 0.002 0.566- 153 1.09 18 1.40 20 1.40 20 0.418 0.077 0.605- 19 1.40 21 1.40 113 1.42 21 0.314 0.070 0.599- 154 1.09 22 1.38 20 1.40 22 0.272 0.987 0.557- 155 1.09 21 1.38 17 1.39 23 0.533 0.153 0.731- 127 1.22 113 1.42 24 1.49 24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.49 25 0.471 0.315 0.728- 27 1.39 24 1.40 26 1.48 26 0.420 0.256 0.651- 128 1.23 113 1.41 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 1.40 32 1.49 29 0.593 0.390 0.869- 30 1.39 28 1.40 31 1.48 30 0.606 0.290 0.846- 157 1.09 29 1.39 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 1.49 33 0.688 0.636 0.932- 34 1.40 38 1.41 114 1.43 34 0.762 0.631 0.004- 158 1.09 35 1.39 33 1.40 35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.40 36 0.833 0.782 0.939- 35 1.40 126 1.40 37 1.40 37 0.756 0.790 0.870- 160 1.09 38 1.39 36 1.40 38 0.684 0.716 0.866- 161 1.09 37 1.39 33 1.41 39 0.934 0.889 0.032- 126 1.39 40 1.40 44 1.40 40 0.033 0.899 0.059- 162 1.09 39 1.40 41 1.41 41 0.057 0.928 0.156- 163 1.09 42 1.40 40 1.41 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 1.39 42 1.40 44 0.858 0.917 0.096- 165 1.09 43 1.39 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 1.40 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 1.40 50 1.40 50 0.989 0.072 0.652- 51 1.39 49 1.40 54 1.53 51 0.902 0.015 0.651- 50 1.39 52 1.39 53 1.48 52 0.875 0.957 0.570- 167 1.09 46 1.39 51 1.39 53 0.851 0.023 0.747- 134 1.23 116 1.40 51 1.48 54 0.004 0.111 0.757- 136 1.43 116 1.49 50 1.53 84 1.58 55 0.885 0.109 0.907- 56 1.41 60 1.41 116 1.43 56 0.785 0.110 0.937- 168 1.09 57 1.40 55 1.41 57 0.758 0.143 0.031- 169 1.09 58 1.40 56 1.40 58 0.830 0.178 0.097- 131 1.39 59 1.40 57 1.40 59 0.930 0.175 0.069- 170 1.09 58 1.40 60 1.40 60 0.958 0.141 0.976- 171 1.09 59 1.40 55 1.41 61 0.727 0.251 0.227- 131 1.38 62 1.40 66 1.41 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 62 1.40 64 1.40 64 0.567 0.353 0.315- 63 1.40 65 1.40 117 1.44 65 0.638 0.304 0.374- 174 1.10 66 1.39 64 1.40 66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.41 67 0.402 0.399 0.401- 137 1.21 117 1.43 68 1.51 68 0.381 0.484 0.472- 74 1.40 69 1.40 67 1.51 69 0.464 0.547 0.471- 71 1.40 68 1.40 70 1.48 70 0.534 0.511 0.395- 138 1.22 117 1.40 69 1.48 71 0.475 0.627 0.535- 176 1.09 72 1.39 69 1.40 72 0.395 0.643 0.599- 71 1.39 73 1.40 76 1.49 73 0.309 0.585 0.596- 72 1.40 74 1.40 75 1.49 74 0.300 0.503 0.533- 177 1.09 68 1.40 73 1.40 75 0.235 0.631 0.664- 139 1.23 118 1.42 73 1.49 76 0.381 0.724 0.672- 140 1.22 118 1.43 72 1.49 77 0.227 0.801 0.744- 78 1.40 82 1.41 118 1.43 78 0.126 0.812 0.723- 178 1.09 79 1.39 77 1.40 79 0.076 0.899 0.750- 179 1.08 78 1.39 80 1.40 80 0.129 0.979 0.790- 136 1.40 79 1.40 81 1.40 81 0.227 0.965 0.818- 180 1.09 82 1.40 80 1.40 82 0.276 0.876 0.797- 181 1.09 81 1.40 77 1.41 83 0.111 0.271 0.747- 135 1.24 88 1.46 84 1.52 84 0.007 0.228 0.758- 182 1.11 85 1.50 83 1.52 54 1.58 85 0.933 0.267 0.684- 183 1.09 86 1.36 84 1.50 86 0.963 0.320 0.604- 85 1.36 119 1.42 87 1.45 87 0.067 0.336 0.584- 184 1.09 88 1.36 86 1.45 88 0.138 0.311 0.650- 185 1.09 87 1.36 83 1.46 89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.47 90 0.807 0.519 0.521- 96 1.39 91 1.41 89 1.47 91 0.855 0.498 0.431- 93 1.40 90 1.41 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 1.40 94 0.789 0.645 0.364- 93 1.39 95 1.40 98 1.49 95 0.751 0.669 0.457- 96 1.39 94 1.40 97 1.48 96 0.756 0.607 0.539- 187 1.09 90 1.39 95 1.39 97 0.693 0.762 0.448- 144 1.23 120 1.41 95 1.48 98 0.750 0.718 0.291- 145 1.22 120 1.42 94 1.49 99 0.640 0.868 0.308- 104 1.40 100 1.40 120 1.42 100 0.581 0.860 0.223- 188 1.09 101 1.40 99 1.40 101 0.522 0.939 0.192- 189 1.09 100 1.40 102 1.40 102 0.522 0.027 0.248- 141 1.37 103 1.40 101 1.40 103 0.584 0.037 0.330- 190 1.09 104 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 1.39 106 1.40 110 1.40 106 0.326 0.182 0.152- 192 1.10 107 1.40 105 1.40 107 0.279 0.213 0.066- 193 1.09 106 1.40 108 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 1.40 110 0.455 0.105 0.052- 195 1.09 109 1.40 105 1.40 111 0.895 0.511 0.813- 196 1.03 1 1.39 4 1.40 112 0.252 0.630 0.136- 9 1.42 10 1.43 11 1.43 113 0.459 0.160 0.656- 26 1.41 20 1.42 23 1.42 114 0.624 0.552 0.918- 32 1.42 31 1.42 33 1.43 115 0.994 0.966 0.326- 45 1.41 48 1.42 42 1.43 116 0.912 0.078 0.809- 53 1.40 55 1.43 54 1.49 117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.44 118 0.280 0.718 0.704- 75 1.42 76 1.43 77 1.43 119 0.894 0.374 0.545- 89 1.41 86 1.42 92 1.44 120 0.691 0.785 0.346- 97 1.41 99 1.42 98 1.42 121 0.281 0.824 0.499- 14 1.38 17 1.39 122 0.904 0.362 0.899- 1 1.22 123 0.930 0.667 0.748- 4 1.23 124 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 1.40 127 0.576 0.078 0.756- 23 1.22 128 0.356 0.284 0.592- 26 1.23 129 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 1.40 54 1.43 137 0.350 0.329 0.380- 67 1.21 138 0.607 0.553 0.362- 70 1.22 139 0.151 0.601 0.679- 75 1.23 140 0.441 0.787 0.697- 76 1.22 141 0.460 0.107 0.234- 102 1.37 105 1.39 142 0.781 0.421 0.669- 89 1.23 143 0.969 0.364 0.387- 92 1.22 144 0.652 0.808 0.515- 97 1.23 145 0.760 0.719 0.202- 98 1.22 146 0.100 0.736 0.885- 5 1.09 147 0.077 0.391 0.035- 8 1.09 148 0.388 0.769 0.179- 12 1.09 149 0.400 0.863 0.337- 13 1.09 150 0.165 0.684 0.460- 15 1.09 151 0.154 0.589 0.301- 16 1.09 152 0.482 0.859 0.497- 18 1.09 153 0.558 0.007 0.572- 19 1.09 154 0.268 0.128 0.631- 21 1.09 155 0.192 0.976 0.556- 22 1.09 156 0.399 0.460 0.719- 27 1.09 157 0.664 0.245 0.880- 30 1.09 158 0.764 0.571 0.058- 34 1.09 159 0.893 0.700 0.063- 35 1.09 160 0.753 0.853 0.820- 37 1.09 161 0.624 0.723 0.812- 38 1.09 162 0.093 0.879 0.008- 40 1.09 163 0.134 0.931 0.180- 41 1.09 164 0.822 0.970 0.241- 43 1.09 165 0.781 0.911 0.073- 44 1.09 166 0.110 0.136 0.565- 49 1.09 167 0.811 0.907 0.572- 52 1.09 168 0.728 0.083 0.886- 56 1.09 169 0.680 0.140 0.053- 57 1.09 170 0.986 0.199 0.122- 59 1.09 171 0.036 0.138 0.957- 60 1.09 172 0.666 0.302 0.088- 62 1.09 173 0.524 0.389 0.165- 63 1.09 174 0.631 0.307 0.455- 65 1.10 175 0.772 0.215 0.377- 66 1.09 176 0.539 0.676 0.536- 71 1.09 177 0.234 0.457 0.532- 74 1.09 178 0.083 0.753 0.689- 78 1.09 179 0.997 0.901 0.738- 79 1.08 180 0.267 0.024 0.857- 81 1.09 181 0.353 0.867 0.819- 82 1.09 182 0.982 0.250 0.833- 84 1.11 183 0.854 0.254 0.699- 85 1.09 184 0.088 0.372 0.514- 87 1.09 185 0.216 0.327 0.637- 88 1.09 186 0.878 0.541 0.276- 93 1.09 187 0.723 0.625 0.610- 96 1.09 188 0.579 0.790 0.182- 100 1.09 189 0.473 0.931 0.128- 101 1.09 190 0.583 0.106 0.372- 103 1.09 191 0.690 0.965 0.425- 104 1.09 192 0.297 0.201 0.226- 106 1.10 193 0.210 0.256 0.071- 107 1.09 194 0.437 0.114 0.895- 109 1.09 195 0.525 0.064 0.046- 110 1.09 196 0.837 0.492 0.768- 111 1.03 197 0.279 0.214 0.906- 108 1.09 LATTYP: Found a simple tetragonal cell. ALAT = 13.4707392100 C/A-ratio = 1.0050000003 Lattice vectors: A1 = ( 13.4707392100, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 13.4707392100, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 13.5380929100) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2456.6334 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 position of ions in fractional coordinates (direct lattice) 0.935426460 0.444795140 0.880960490 0.022036870 0.496575890 0.925340940 0.028542860 0.591183580 0.882433970 0.948328450 0.599819850 0.805937660 0.097069380 0.661163530 0.914935660 0.157325370 0.630232680 0.992739680 0.151845360 0.534906930 0.034217540 0.084451040 0.464255390 0.000978570 0.215108740 0.532448060 0.124475840 0.223812880 0.691737430 0.055218590 0.271685970 0.673033510 0.230871560 0.340969930 0.749103620 0.241371820 0.347233470 0.801948250 0.330284710 0.283817050 0.777092650 0.408136830 0.214897440 0.699871260 0.398212490 0.208834750 0.647897320 0.309917220 0.331490950 0.910864640 0.520869890 0.434536350 0.918442680 0.523156840 0.477730300 0.002320700 0.565666040 0.417599170 0.077117060 0.604737870 0.314204110 0.070052990 0.599137800 0.271551920 0.986757350 0.556918650 0.533121080 0.153082990 0.730598330 0.541851940 0.254727540 0.773099330 0.470511740 0.315118370 0.727933620 0.419636200 0.256014000 0.650693990 0.455252220 0.413861080 0.754217210 0.520143370 0.449693480 0.825895670 0.592962030 0.389860920 0.869206250 0.605661530 0.290092370 0.846109620 0.656305150 0.453229350 0.932602040 0.534420060 0.553069180 0.861918790 0.687520410 0.635695720 0.932002740 0.762112120 0.631264910 0.004184600 0.835648790 0.703459810 0.006317950 0.833323840 0.781765930 0.938857450 0.756356930 0.789559010 0.870066680 0.683557630 0.716431050 0.866186570 0.933937150 0.888808300 0.031519630 0.033375140 0.898642470 0.059351840 0.057020940 0.928143340 0.156172610 0.980513640 0.950305520 0.222417110 0.881464760 0.948422180 0.190530810 0.857782740 0.916651540 0.096085380 0.932201430 0.914439720 0.392747500 0.936152090 0.967462640 0.487786810 0.014336000 0.035820470 0.482939480 0.050096570 0.039765550 0.377137250 0.045452160 0.087109250 0.567119580 0.988501910 0.071776040 0.652470790 0.902156980 0.015011310 0.650673530 0.875011130 0.956927880 0.569834230 0.850639500 0.022802360 0.746822100 0.003510000 0.110848800 0.757432520 0.885209120 0.109437590 0.906994820 0.785034370 0.110389420 0.936549010 0.757991490 0.143339370 0.030832660 0.830145720 0.177816650 0.096703120 0.929972490 0.175442980 0.068831550 0.957610730 0.140618670 0.975568750 0.726628660 0.251280160 0.227429310 0.656273040 0.299112900 0.167857490 0.577054570 0.349685460 0.211799250 0.567448910 0.352800280 0.314738240 0.637535150 0.303747830 0.374061260 0.716296740 0.252893790 0.331048310 0.401591180 0.399244680 0.401313690 0.381199510 0.483938740 0.471708690 0.463583390 0.547298180 0.470987030 0.533557470 0.511040730 0.394574650 0.474534670 0.627435680 0.535406640 0.395167570 0.642854790 0.599234970 0.309495970 0.584580320 0.596334200 0.300118950 0.502699170 0.533400870 0.235112990 0.630962330 0.663842460 0.380515290 0.724459790 0.671656510 0.227372240 0.800995040 0.743619090 0.126127000 0.812432800 0.723466420 0.076437970 0.899223730 0.749562870 0.128666130 0.979394810 0.789663980 0.227396570 0.964801400 0.818404180 0.276219410 0.875951970 0.797374260 0.110743330 0.270685840 0.746540900 0.006848910 0.227747360 0.757740310 0.932943180 0.266816050 0.684360540 0.962543830 0.319792250 0.604314120 0.067145250 0.336461030 0.583786000 0.138067220 0.310945680 0.650132350 0.822348440 0.435887880 0.588615100 0.806982130 0.519445200 0.520653700 0.854909440 0.498235380 0.430677610 0.913401180 0.405890930 0.444636400 0.845707560 0.559531320 0.347925080 0.789406910 0.644653360 0.363890510 0.750590570 0.669320160 0.456816900 0.756338740 0.607261510 0.538592610 0.692991430 0.761977060 0.447551200 0.749844410 0.717647930 0.291225950 0.639647880 0.868236890 0.307784470 0.580671790 0.859886300 0.222766680 0.521643110 0.939345970 0.192277480 0.521867490 0.027413900 0.247821150 0.584202880 0.036775300 0.330375030 0.643165780 0.958099600 0.360015030 0.414425320 0.128402490 0.144293630 0.326175740 0.182404700 0.152097330 0.278570280 0.212933160 0.065570710 0.317623900 0.189304730 0.972349680 0.405563970 0.134969420 0.966376350 0.455426110 0.105013980 0.051990130 0.895383400 0.511091910 0.812960570 0.252251870 0.630319570 0.136282530 0.459248280 0.159535150 0.655722400 0.623753030 0.552495530 0.917665810 0.993923450 0.966204920 0.326245590 0.911808160 0.078195710 0.809400920 0.498858600 0.418067770 0.363492960 0.279716910 0.717623140 0.703840910 0.894298140 0.373909040 0.544583290 0.691179660 0.785234870 0.346394050 0.280895110 0.823681900 0.498724040 0.903856320 0.361523930 0.899213650 0.930229890 0.667135860 0.747768070 0.230064100 0.463255750 0.181150670 0.246684830 0.778826880 0.044915340 0.909766460 0.851875570 0.938355940 0.576435440 0.077755880 0.755840240 0.356082620 0.283958350 0.592120360 0.724528030 0.426394910 0.985842800 0.481414460 0.625021150 0.846397230 0.811824810 0.205604990 0.194177230 0.886928000 0.837737030 0.374858130 0.111566840 0.094479960 0.339787860 0.768334860 0.988341980 0.765453690 0.167303870 0.276142410 0.818582190 0.091566990 0.075127890 0.804754270 0.349691070 0.328786900 0.379966300 0.607390240 0.552513920 0.361787880 0.150540700 0.601268700 0.679498110 0.440902760 0.786730420 0.696960290 0.460335110 0.106959590 0.233621940 0.781218920 0.420577610 0.668682600 0.969249210 0.364177920 0.387004470 0.651719120 0.807844540 0.514726350 0.760326950 0.719033330 0.201564200 0.100198120 0.735980160 0.884711290 0.077361050 0.391016900 0.034632100 0.388166380 0.769238430 0.179012880 0.399735750 0.862967100 0.337351400 0.164562970 0.683717240 0.459501430 0.153899070 0.589151130 0.301317750 0.482300720 0.858624000 0.497452090 0.558189460 0.006542720 0.572069430 0.267888700 0.128127370 0.630739600 0.191575650 0.976131640 0.556387250 0.398608730 0.459749790 0.719272960 0.663502030 0.244950290 0.880256660 0.763802180 0.571151240 0.057726400 0.893239600 0.700128360 0.062958620 0.753049690 0.852623370 0.819690590 0.623907990 0.723104980 0.811996790 0.092547830 0.879436420 0.007624790 0.134382850 0.930625780 0.179849120 0.822258040 0.970069250 0.241233740 0.780609860 0.911442280 0.072558010 0.109553160 0.136289380 0.564820430 0.810952380 0.907335760 0.572150930 0.728127050 0.082784630 0.886285790 0.680237480 0.140436120 0.052855400 0.986289760 0.199109020 0.121996670 0.036113280 0.137858710 0.956585530 0.665992690 0.301958100 0.087833480 0.523818380 0.389416170 0.165449260 0.630889070 0.307303990 0.454807200 0.771884250 0.215431780 0.376513710 0.539407070 0.675759580 0.536016010 0.233698930 0.456811990 0.532070360 0.083457010 0.752968770 0.689494000 0.997065350 0.900882520 0.737673220 0.266624260 0.024349220 0.856680240 0.353409830 0.867175770 0.819042520 0.982073180 0.249930000 0.832661710 0.854476090 0.254399060 0.699423210 0.087517010 0.371953690 0.513942920 0.216214720 0.326991120 0.636903460 0.878043410 0.541056160 0.276070660 0.722834710 0.625468730 0.609963470 0.579165000 0.790215960 0.181687480 0.472976030 0.930832920 0.128280920 0.583092930 0.106244420 0.371513230 0.689997870 0.965137500 0.425440940 0.297294360 0.200712320 0.225500240 0.210241730 0.256036790 0.071272400 0.436647100 0.114410140 0.894527590 0.524948360 0.064130360 0.046266290 0.837135350 0.492384710 0.767742270 0.279173730 0.213553560 0.905582140 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 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Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.074234976 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 1.000000000 Length of vectors 0.074234976 0.074234976 0.073865648 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 197 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 343000 max r-space proj IRMAX = 2669 max aug-charges IRDMAX= 2011 dimension x,y,z NGX = 70 NGY = 70 NGZ = 70 dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140 support grid NGXF= 140 NGYF= 140 NGZF= 140 ions per type = 110 10 25 52 NGX,Y,Z is equivalent to a cutoff of 8.64, 8.64, 8.60 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.28, 17.28, 17.19 a.u. SYSTEM = MT amorphous(poly(oxydiphenylene_pyrome POSCAR = MT amorphous(poly(oxydiphenylene_pyrome Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 21.97 21.97 22.08*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 = 800 number of steps for IOM NBLOCK = 1; KBLOCK = 800 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.415E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 14.00 16.00 1.00 Ionic Valenz ZVAL = 4.00 5.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.75 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 692.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.47 84.15 Fermi-wavevector in a.u.,A,eV,Ry = 1.073157 2.027973 15.669377 1.151667 Thomas-Fermi vector in A = 2.208949 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 102 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.93542646 0.44479514 0.88096049 0.02203687 0.49657589 0.92534094 0.02854286 0.59118358 0.88243397 0.94832845 0.59981985 0.80593766 0.09706938 0.66116353 0.91493566 0.15732537 0.63023268 0.99273968 0.15184536 0.53490693 0.03421754 0.08445104 0.46425539 0.00097857 0.21510874 0.53244806 0.12447584 0.22381288 0.69173743 0.05521859 0.27168597 0.67303351 0.23087156 0.34096993 0.74910362 0.24137182 0.34723347 0.80194825 0.33028471 0.28381705 0.77709265 0.40813683 0.21489744 0.69987126 0.39821249 0.20883475 0.64789732 0.30991722 0.33149095 0.91086464 0.52086989 0.43453635 0.91844268 0.52315684 0.47773030 0.00232070 0.56566604 0.41759917 0.07711706 0.60473787 0.31420411 0.07005299 0.59913780 0.27155192 0.98675735 0.55691865 0.53312108 0.15308299 0.73059833 0.54185194 0.25472754 0.77309933 0.47051174 0.31511837 0.72793362 0.41963620 0.25601400 0.65069399 0.45525222 0.41386108 0.75421721 0.52014337 0.44969348 0.82589567 0.59296203 0.38986092 0.86920625 0.60566153 0.29009237 0.84610962 0.65630515 0.45322935 0.93260204 0.53442006 0.55306918 0.86191879 0.68752041 0.63569572 0.93200274 0.76211212 0.63126491 0.00418460 0.83564879 0.70345981 0.00631795 0.83332384 0.78176593 0.93885745 0.75635693 0.78955901 0.87006668 0.68355763 0.71643105 0.86618657 0.93393715 0.88880830 0.03151963 0.03337514 0.89864247 0.05935184 0.05702094 0.92814334 0.15617261 0.98051364 0.95030552 0.22241711 0.88146476 0.94842218 0.19053081 0.85778274 0.91665154 0.09608538 0.93220143 0.91443972 0.39274750 0.93615209 0.96746264 0.48778681 0.01433600 0.03582047 0.48293948 0.05009657 0.03976555 0.37713725 0.04545216 0.08710925 0.56711958 0.98850191 0.07177604 0.65247079 0.90215698 0.01501131 0.65067353 0.87501113 0.95692788 0.56983423 0.85063950 0.02280236 0.74682210 0.00351000 0.11084880 0.75743252 0.88520912 0.10943759 0.90699482 0.78503437 0.11038942 0.93654901 0.75799149 0.14333937 0.03083266 0.83014572 0.17781665 0.09670312 0.92997249 0.17544298 0.06883155 0.95761073 0.14061867 0.97556875 0.72662866 0.25128016 0.22742931 0.65627304 0.29911290 0.16785749 0.57705457 0.34968546 0.21179925 0.56744891 0.35280028 0.31473824 0.63753515 0.30374783 0.37406126 0.71629674 0.25289379 0.33104831 0.40159118 0.39924468 0.40131369 0.38119951 0.48393874 0.47170869 0.46358339 0.54729818 0.47098703 0.53355747 0.51104073 0.39457465 0.47453467 0.62743568 0.53540664 0.39516757 0.64285479 0.59923497 0.30949597 0.58458032 0.59633420 0.30011895 0.50269917 0.53340087 0.23511299 0.63096233 0.66384246 0.38051529 0.72445979 0.67165651 0.22737224 0.80099504 0.74361909 0.12612700 0.81243280 0.72346642 0.07643797 0.89922373 0.74956287 0.12866613 0.97939481 0.78966398 0.22739657 0.96480140 0.81840418 0.27621941 0.87595197 0.79737426 0.11074333 0.27068584 0.74654090 0.00684891 0.22774736 0.75774031 0.93294318 0.26681605 0.68436054 0.96254383 0.31979225 0.60431412 0.06714525 0.33646103 0.58378600 0.13806722 0.31094568 0.65013235 0.82234844 0.43588788 0.58861510 0.80698213 0.51944520 0.52065370 0.85490944 0.49823538 0.43067761 0.91340118 0.40589093 0.44463640 0.84570756 0.55953132 0.34792508 0.78940691 0.64465336 0.36389051 0.75059057 0.66932016 0.45681690 0.75633874 0.60726151 0.53859261 0.69299143 0.76197706 0.44755120 0.74984441 0.71764793 0.29122595 0.63964788 0.86823689 0.30778447 0.58067179 0.85988630 0.22276668 0.52164311 0.93934597 0.19227748 0.52186749 0.02741390 0.24782115 0.58420288 0.03677530 0.33037503 0.64316578 0.95809960 0.36001503 0.41442532 0.12840249 0.14429363 0.32617574 0.18240470 0.15209733 0.27857028 0.21293316 0.06557071 0.31762390 0.18930473 0.97234968 0.40556397 0.13496942 0.96637635 0.45542611 0.10501398 0.05199013 0.89538340 0.51109191 0.81296057 0.25225187 0.63031957 0.13628253 0.45924828 0.15953515 0.65572240 0.62375303 0.55249553 0.91766581 0.99392345 0.96620492 0.32624559 0.91180816 0.07819571 0.80940092 0.49885860 0.41806777 0.36349296 0.27971691 0.71762314 0.70384091 0.89429814 0.37390904 0.54458329 0.69117966 0.78523487 0.34639405 0.28089511 0.82368190 0.49872404 0.90385632 0.36152393 0.89921365 0.93022989 0.66713586 0.74776807 0.23006410 0.46325575 0.18115067 0.24668483 0.77882688 0.04491534 0.90976646 0.85187557 0.93835594 0.57643544 0.07775588 0.75584024 0.35608262 0.28395835 0.59212036 0.72452803 0.42639491 0.98584280 0.48141446 0.62502115 0.84639723 0.81182481 0.20560499 0.19417723 0.88692800 0.83773703 0.37485813 0.11156684 0.09447996 0.33978786 0.76833486 0.98834198 0.76545369 0.16730387 0.27614241 0.81858219 0.09156699 0.07512789 0.80475427 0.34969107 0.32878690 0.37996630 0.60739024 0.55251392 0.36178788 0.15054070 0.60126870 0.67949811 0.44090276 0.78673042 0.69696029 0.46033511 0.10695959 0.23362194 0.78121892 0.42057761 0.66868260 0.96924921 0.36417792 0.38700447 0.65171912 0.80784454 0.51472635 0.76032695 0.71903333 0.20156420 0.10019812 0.73598016 0.88471129 0.07736105 0.39101690 0.03463210 0.38816638 0.76923843 0.17901288 0.39973575 0.86296710 0.33735140 0.16456297 0.68371724 0.45950143 0.15389907 0.58915113 0.30131775 0.48230072 0.85862400 0.49745209 0.55818946 0.00654272 0.57206943 0.26788870 0.12812737 0.63073960 0.19157565 0.97613164 0.55638725 0.39860873 0.45974979 0.71927296 0.66350203 0.24495029 0.88025666 0.76380218 0.57115124 0.05772640 0.89323960 0.70012836 0.06295862 0.75304969 0.85262337 0.81969059 0.62390799 0.72310498 0.81199679 0.09254783 0.87943642 0.00762479 0.13438285 0.93062578 0.17984912 0.82225804 0.97006925 0.24123374 0.78060986 0.91144228 0.07255801 0.10955316 0.13628938 0.56482043 0.81095238 0.90733576 0.57215093 0.72812705 0.08278463 0.88628579 0.68023748 0.14043612 0.05285540 0.98628976 0.19910902 0.12199667 0.03611328 0.13785871 0.95658553 0.66599269 0.30195810 0.08783348 0.52381838 0.38941617 0.16544926 0.63088907 0.30730399 0.45480720 0.77188425 0.21543178 0.37651371 0.53940707 0.67575958 0.53601601 0.23369893 0.45681199 0.53207036 0.08345701 0.75296877 0.68949400 0.99706535 0.90088252 0.73767322 0.26662426 0.02434922 0.85668024 0.35340983 0.86717577 0.81904252 0.98207318 0.24993000 0.83266171 0.85447609 0.25439906 0.69942321 0.08751701 0.37195369 0.51394292 0.21621472 0.32699112 0.63690346 0.87804341 0.54105616 0.27607066 0.72283471 0.62546873 0.60996347 0.57916500 0.79021596 0.18168748 0.47297603 0.93083292 0.12828092 0.58309293 0.10624442 0.37151323 0.68999787 0.96513750 0.42544094 0.29729436 0.20071232 0.22550024 0.21024173 0.25603679 0.07127240 0.43664710 0.11441014 0.89452759 0.52494836 0.06413036 0.04626629 0.83713535 0.49238471 0.76774227 0.27917373 0.21355356 0.90558214 position of ions in cartesian coordinates (Angst): 12.60088589 5.99171933 11.92652496 0.29685293 6.68924431 12.52735162 0.38449342 7.96367983 11.94647307 12.77468524 8.08001677 10.91085892 1.30759630 8.90636149 12.38648397 2.11928903 8.48970007 13.43980202 2.04546924 7.20559176 0.46324024 1.13761794 6.25386329 0.01324797 2.89767374 7.17246896 1.68516549 3.01492494 9.31821452 0.74755440 3.65981085 9.06625889 3.12556063 4.59311701 10.09097951 3.26771413 4.67749152 10.80283574 4.47142509 3.82322546 10.46801243 5.52539432 2.89482737 9.42778322 5.39103769 2.81315846 8.72765583 4.19568812 4.46542814 12.27002002 7.05158496 5.85352585 12.37210182 7.08254591 6.43538028 0.03126154 7.65803941 5.62536951 1.03882380 8.18699747 4.23256162 0.94366556 8.11118320 3.65800510 13.29235093 7.53961643 7.18153504 2.06214104 9.89090807 7.29914617 3.43136826 10.46629056 6.33814094 4.24487738 9.85483298 5.65280981 3.44869783 8.80915569 6.13258393 5.57501468 10.21066266 7.00671569 6.05770359 11.18105231 7.98763687 5.25171478 11.76739497 8.15870852 3.90775866 11.45471065 8.84091552 6.10533438 12.62565307 7.19903326 7.45025069 11.66873666 9.26140814 8.56329126 12.61753969 10.26621362 8.50360498 0.05665150 11.25680692 9.47612365 0.08553299 11.22548813 10.53096497 12.71033939 10.18868695 10.63594351 11.77904355 9.20802657 9.65085584 11.72651426 12.58082379 11.97290482 0.42671568 0.44958781 12.10537836 0.80351072 0.76811421 12.50277688 2.11427930 13.20824354 12.80131783 3.01110350 11.87398190 12.77594785 2.57942381 11.55496759 12.34797384 1.30081280 12.55744235 12.31817899 5.31705215 12.61066067 13.03243692 6.60370315 0.19311652 0.48252821 6.53807955 0.67483783 0.53567135 5.10571913 0.61227419 1.17342599 7.67771757 13.31585144 0.96687632 8.83321018 12.15272140 0.20221344 8.80887870 11.78704674 12.89052591 7.71446875 11.45874287 0.30716464 10.11054698 0.04728229 1.49321528 10.25419183 11.92442120 1.47420523 12.27898014 10.57499327 1.48702709 12.67908751 10.21070569 1.93088727 0.41741542 11.18267650 2.39532172 1.30917582 12.52741689 2.36334663 0.93184792 12.89972441 1.89423743 13.20734038 9.78822518 3.38492950 3.07895913 8.84048297 4.02927187 2.27247030 7.77335162 4.71052164 2.86735792 7.64395628 4.75248057 4.26095554 8.58806974 4.09170780 5.06407609 9.64904658 3.40666629 4.48176278 5.40973005 5.37812097 5.43302202 5.13503919 6.51901256 6.38603607 6.24481095 7.37251105 6.37626617 7.18741353 6.88409640 5.34178827 6.39233279 8.45202242 7.24838484 5.32319928 8.65972923 8.11249870 4.16913950 7.87472904 8.07322781 4.04282411 6.77172942 7.22123054 3.16714577 8.49952900 8.98716090 5.12582224 9.75900890 9.09294824 3.06287215 10.78999529 10.06718433 1.69902392 10.94407037 9.79435561 1.02967596 12.11320836 10.14765178 1.73322788 13.19317207 10.69054433 3.06319989 12.99658805 11.07963183 3.72087964 11.79972055 10.79492682 1.49179452 3.64633836 10.10674007 0.09225988 3.06792529 10.25835872 12.56743428 3.59420943 9.26493657 12.96617691 4.30783800 8.18126070 0.90449615 4.53237879 7.90334911 1.85986751 4.18866816 8.80155216 11.07764137 5.87173196 7.96872591 10.87064582 6.99731082 7.04865816 11.51626211 6.71159887 5.83055350 12.30418909 5.46765087 6.01952889 11.39230599 7.53730049 4.71024206 10.63389462 8.68395729 4.92638353 10.11100982 9.01623732 6.18442964 10.18844192 8.18026143 7.29151679 9.33510683 10.26439426 6.05898973 10.10095850 9.66724811 3.94264397 8.61652978 11.69579272 4.16681475 7.82207825 11.58330410 3.01583601 7.02691830 12.65368459 2.60307039 7.02994086 0.36928550 3.35502575 7.86964464 0.49539048 4.47264785 8.66391849 12.90630985 4.87391693 5.58261541 1.72967646 1.95346057 4.39382833 2.45712614 2.05910778 3.75254759 2.86836707 0.88770236 4.27862872 2.55007465 13.16376031 5.46324647 1.81813786 13.08289281 6.13492636 1.41461594 0.70384721 12.06147627 6.88478583 11.00593573 3.39801916 8.49087055 1.84500555 6.18641381 2.14905640 8.87723077 8.40241440 7.44252320 12.42344500 13.38888359 13.01549450 4.41674311 12.28272993 1.05335402 10.95774486 6.71999410 5.63168190 4.92100146 3.76799355 9.66691417 9.52866363 12.04685702 5.03683117 7.37261918 9.31070095 10.57769415 4.68951483 3.78386477 11.09560407 6.75177239 12.17561277 4.86999458 12.17363794 12.53088425 8.98681319 10.12335361 3.09913349 6.24039740 2.45243460 3.32302701 10.49137379 0.60806805 12.25522672 11.47539364 12.70354990 7.76501148 1.04742918 10.23263539 4.79669611 3.82512888 8.01618045 9.75992814 5.74385463 13.34643142 6.48500864 8.41949691 11.45860434 10.93588030 2.76965120 2.62878938 11.94757579 11.28493706 5.07486419 1.50288781 1.27271490 4.60007962 10.35003853 13.31369706 10.36278317 2.25370680 3.71984239 11.08204174 1.23347504 1.01202821 10.89483808 4.71059721 4.42900259 5.14401907 8.18199552 7.44277093 4.89791793 2.02789451 8.09953385 9.19910855 5.93928610 10.59784032 9.43551316 6.20105422 1.44082474 3.16279553 10.52359634 5.66549130 9.05268717 13.05650334 4.90574579 5.23930247 8.77913830 10.88226312 6.96841315 10.24216606 9.68591047 2.72879487 1.34974274 9.91419680 11.97730364 1.04211053 5.26728669 0.46885259 5.22888808 10.36221028 2.42349300 5.38473604 11.62480475 4.56709460 2.21678485 9.21017663 6.22077305 2.07313424 7.93630123 4.07926769 6.49694722 11.56629998 6.73455261 7.51922465 0.08813527 7.74472909 3.60865882 1.72597039 8.53901131 2.58066562 13.14921476 7.53242228 5.36955425 6.19316952 9.73758416 8.93786281 3.29966148 11.91699645 10.28897997 7.69382940 0.78150537 12.03259770 9.43124655 0.85233965 10.14413599 11.48546706 11.09704736 8.40450182 9.74075861 10.99288799 1.24668768 11.84665867 0.10322512 1.81023633 12.53621718 2.43481410 11.07642362 13.06754988 3.26584479 10.51539185 12.27780126 0.98229708 1.47576205 1.83591870 7.64659146 10.92412802 12.22248340 7.74583245 9.80840960 1.11517016 11.99861937 9.16330169 1.89177835 0.71556132 13.28605214 2.68214568 1.65160225 0.48647258 1.85705873 12.95034378 8.97141384 4.06759882 1.18909781 7.05622079 5.24572367 2.23986745 8.49854213 4.13961191 6.15722213 10.39785143 2.90202533 5.09727759 7.26621197 9.10298107 7.25663454 3.14809734 6.15359519 7.20321797 1.12422762 10.14304593 9.33443383 13.43120731 12.13555349 9.98668859 3.59162587 0.32800199 11.59781668 4.76069165 11.68149865 11.08827373 13.22925169 3.36674185 11.27265159 11.51042457 3.42694339 9.46885640 1.17891882 5.01049116 6.95780700 2.91257211 4.40481210 8.62245822 11.82789379 7.28842643 3.73747024 9.73711787 8.42552615 8.25774213 7.80178067 10.64479312 2.45970198 6.37133675 12.53900751 1.73667901 7.85469280 1.43119087 5.02958063 9.29478136 13.00111556 5.75965897 4.00477479 2.70374332 3.05284320 2.83211152 3.44900483 0.96489237 5.88195921 1.54118916 12.11019762 7.07144246 0.86388336 0.62635733 11.27683198 6.63278602 10.39376618 3.76067651 2.87672431 12.25985515 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44509 maximum and minimum number of plane-waves per node : 44509 44509 maximum number of plane-waves: 44509 maximum index in each direction: IXMAX= 21 IYMAX= 21 IZMAX= 22 IXMIN= -21 IYMIN= -21 IZMIN= -22 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 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 226980. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25583. kBytes fftplans : 24743. kBytes grid : 63739. kBytes one-center: 605. kBytes wavefun : 82310. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 43 NGY = 43 NGZ = 45 (NGX =140 NGY =140 NGZ =140) gives a total of 83205 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 692.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2555 Maximum index for augmentation-charges 453 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.131 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3936683E+04 (-0.2899294E+05) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -20346.30674633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.74522664 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.01337940 eigenvalues EBANDS = -2524.23551790 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3936.68329916 eV energy without entropy = 3936.66991976 energy(sigma->0) = 3936.67883936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.4991097E+04 (-0.4803651E+04) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -20346.30674633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.74522664 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.01848300 eigenvalues EBANDS = -7515.33760743 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1054.41368677 eV energy without entropy = -1054.43216978 energy(sigma->0) = -1054.41984777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.4711244E+03 (-0.4662137E+03) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -20346.30674633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.74522664 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06504863 eigenvalues EBANDS = -7986.50857214 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1525.53808586 eV energy without entropy = -1525.60313449 energy(sigma->0) = -1525.55976874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.1198206E+02 (-0.1192897E+02) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -20346.30674633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.74522664 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06533530 eigenvalues EBANDS = -7998.49092139 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1537.52014844 eV energy without entropy = -1537.58548374 energy(sigma->0) = -1537.54192687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3911603E+00 (-0.3905157E+00) number of electron 692.0000034 magnetization augmentation part 32.9807922 magnetization Broyden mixing: rms(total) = 0.62432E+01 rms(broyden)= 0.62369E+01 rms(prec ) = 0.72144E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -20346.30674633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.74522664 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06535083 eigenvalues EBANDS = -7998.88209721 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1537.91130872 eV energy without entropy = -1537.97665955 energy(sigma->0) = -1537.93309233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.8970557E+02 (-0.1727544E+02) number of electron 692.0000040 magnetization augmentation part 29.7741366 magnetization Broyden mixing: rms(total) = 0.33987E+01 rms(broyden)= 0.33972E+01 rms(prec ) = 0.37677E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3785 1.3785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -21290.08717860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2513.61195054 PAW double counting = 36142.55444491 -36276.85271977 entropy T*S EENTRO = 0.05737958 eigenvalues EBANDS = -7007.92946202 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1448.20573672 eV energy without entropy = -1448.26311629 energy(sigma->0) = -1448.22486324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1774476E+02 (-0.4764984E+01) number of electron 692.0000037 magnetization augmentation part 29.9052886 magnetization Broyden mixing: rms(total) = 0.15925E+01 rms(broyden)= 0.15922E+01 rms(prec ) = 0.17117E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5394 0.9704 2.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -21816.89523006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2543.58949121 PAW double counting = 50255.83578790 -50393.54240783 entropy T*S EENTRO = 0.05517934 eigenvalues EBANDS = -6489.94364214 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1430.46097294 eV energy without entropy = -1430.51615228 energy(sigma->0) = -1430.47936605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1837392E+01 (-0.1062822E+01) number of electron 692.0000034 magnetization augmentation part 29.5498295 magnetization Broyden mixing: rms(total) = 0.58004E+00 rms(broyden)= 0.57976E+00 rms(prec ) = 0.62662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5541 2.3663 0.9573 1.3388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22095.61771692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2561.59374885 PAW double counting = 61144.94122081 -61284.91991327 entropy T*S EENTRO = 0.05232163 eigenvalues EBANDS = -6225.11309033 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.62358058 eV energy without entropy = -1428.67590221 energy(sigma->0) = -1428.64102112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.5287516E-01 (-0.1342561E+00) number of electron 692.0000035 magnetization augmentation part 29.3435933 magnetization Broyden mixing: rms(total) = 0.20047E+00 rms(broyden)= 0.20020E+00 rms(prec ) = 0.23720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.3680 1.6834 0.9187 0.9187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22138.81278222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.97834107 PAW double counting = 64840.49377272 -64979.87419436 entropy T*S EENTRO = 0.05652043 eigenvalues EBANDS = -6185.85221170 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57070542 eV energy without entropy = -1428.62722585 energy(sigma->0) = -1428.58954556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.4428988E-02 (-0.3510577E-01) number of electron 692.0000035 magnetization augmentation part 29.4301952 magnetization Broyden mixing: rms(total) = 0.74436E-01 rms(broyden)= 0.74305E-01 rms(prec ) = 0.10220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3748 2.3132 1.7546 0.8778 0.9641 0.9641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22135.04947785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.62203771 PAW double counting = 65396.50108986 -65535.27807934 entropy T*S EENTRO = 0.05220777 eigenvalues EBANDS = -6189.85390323 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56627643 eV energy without entropy = -1428.61848420 energy(sigma->0) = -1428.58367902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.6286569E-02 (-0.8887486E-02) number of electron 692.0000035 magnetization augmentation part 29.4593785 magnetization Broyden mixing: rms(total) = 0.40765E-01 rms(broyden)= 0.40689E-01 rms(prec ) = 0.64079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 2.2665 1.8238 1.2056 0.9071 0.9071 0.7708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22138.07264870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.63425441 PAW double counting = 65404.22356096 -65542.90049647 entropy T*S EENTRO = 0.05321798 eigenvalues EBANDS = -6186.95029982 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57256300 eV energy without entropy = -1428.62578098 energy(sigma->0) = -1428.59030233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.9150342E-03 (-0.1273845E-02) number of electron 692.0000035 magnetization augmentation part 29.4467488 magnetization Broyden mixing: rms(total) = 0.23406E-01 rms(broyden)= 0.23389E-01 rms(prec ) = 0.40664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3763 2.2884 2.2884 1.2529 1.2529 0.9422 0.9422 0.6673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22144.42235810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.89471990 PAW double counting = 65380.29604931 -65518.96608677 entropy T*S EENTRO = 0.05195916 eigenvalues EBANDS = -6180.86761017 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57347804 eV energy without entropy = -1428.62543720 energy(sigma->0) = -1428.59079776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) : 0.9447707E-03 (-0.6317644E-03) number of electron 692.0000035 magnetization augmentation part 29.4443120 magnetization Broyden mixing: rms(total) = 0.11210E-01 rms(broyden)= 0.11199E-01 rms(prec ) = 0.20912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4139 2.5241 2.5241 1.5174 0.9635 0.9635 1.0839 1.0839 0.6511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22151.57683679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.14987624 PAW double counting = 65370.84959828 -65509.46677247 entropy T*S EENTRO = 0.05180835 eigenvalues EBANDS = -6174.02005552 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57253326 eV energy without entropy = -1428.62434161 energy(sigma->0) = -1428.58980271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1670068E-02 (-0.3344426E-03) number of electron 692.0000035 magnetization augmentation part 29.4430691 magnetization Broyden mixing: rms(total) = 0.68700E-02 rms(broyden)= 0.68612E-02 rms(prec ) = 0.11008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 2.9339 2.5523 1.5994 1.2066 1.2066 0.9571 0.9571 0.9565 0.6477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22155.71023577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.29511244 PAW double counting = 65342.45887510 -65481.07011995 entropy T*S EENTRO = 0.05124458 eigenvalues EBANDS = -6170.03558824 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57086320 eV energy without entropy = -1428.62210778 energy(sigma->0) = -1428.58794472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.5603471E-03 (-0.1415096E-03) number of electron 692.0000035 magnetization augmentation part 29.4429161 magnetization Broyden mixing: rms(total) = 0.42005E-02 rms(broyden)= 0.41941E-02 rms(prec ) = 0.64256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4583 3.3993 2.4275 1.7705 1.3612 1.0093 1.0093 1.0344 0.9608 0.9608 0.6498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22156.83389224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.32443609 PAW double counting = 65319.36338109 -65457.97604829 entropy T*S EENTRO = 0.05097120 eigenvalues EBANDS = -6168.93899934 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57030285 eV energy without entropy = -1428.62127405 energy(sigma->0) = -1428.58729325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1797870E-03 (-0.2476232E-04) number of electron 692.0000035 magnetization augmentation part 29.4421485 magnetization Broyden mixing: rms(total) = 0.25485E-02 rms(broyden)= 0.25465E-02 rms(prec ) = 0.40990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4856 3.7360 2.3578 2.1023 1.4338 1.1001 1.1001 0.9697 0.9697 0.9613 0.9613 0.6495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22157.39983437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.34131125 PAW double counting = 65317.67432952 -65456.28803765 entropy T*S EENTRO = 0.05080291 eigenvalues EBANDS = -6168.38854336 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57012306 eV energy without entropy = -1428.62092597 energy(sigma->0) = -1428.58705737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.7697604E-04 (-0.3851476E-05) number of electron 692.0000035 magnetization augmentation part 29.4420621 magnetization Broyden mixing: rms(total) = 0.12645E-02 rms(broyden)= 0.12632E-02 rms(prec ) = 0.23898E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5452 4.0907 2.4870 2.4870 1.5061 1.5061 0.6504 1.0163 1.0163 0.9637 0.9637 0.9274 0.9274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22157.45253516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.33496135 PAW double counting = 65316.02641012 -65454.64097963 entropy T*S EENTRO = 0.05054596 eigenvalues EBANDS = -6168.32829736 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57004609 eV energy without entropy = -1428.62059204 energy(sigma->0) = -1428.58689474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.3207514E-04 (-0.2470451E-05) number of electron 692.0000035 magnetization augmentation part 29.4421540 magnetization Broyden mixing: rms(total) = 0.71912E-03 rms(broyden)= 0.71802E-03 rms(prec ) = 0.14234E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5873 4.5555 2.7854 2.4400 1.7560 1.4048 1.1395 1.1395 0.6506 0.9469 0.9469 0.9719 0.9492 0.9492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22157.37808919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.32446151 PAW double counting = 65316.64145348 -65455.25579870 entropy T*S EENTRO = 0.05029508 eigenvalues EBANDS = -6168.39218482 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57001401 eV energy without entropy = -1428.62030909 energy(sigma->0) = -1428.58677904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1073786E-04 (-0.3778981E-05) number of electron 692.0000035 magnetization augmentation part 29.4423923 magnetization Broyden mixing: rms(total) = 0.56516E-03 rms(broyden)= 0.56399E-03 rms(prec ) = 0.99423E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5464 4.6406 2.8963 2.4607 1.7849 1.3974 1.1576 1.1576 0.9451 0.9451 0.9347 0.9347 0.6505 0.8721 0.8721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22157.25836985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.31613541 PAW double counting = 65317.52518398 -65456.13890965 entropy T*S EENTRO = 0.05005578 eigenvalues EBANDS = -6168.50394759 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57000327 eV energy without entropy = -1428.62005906 energy(sigma->0) = -1428.58668853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.3474990E-05 (-0.1543656E-05) number of electron 692.0000035 magnetization augmentation part 29.4423923 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22157.26745624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.31679799 PAW double counting = 65319.01858068 -65457.63259364 entropy T*S EENTRO = 0.04993842 eigenvalues EBANDS = -6168.49511565 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56999980 eV energy without entropy = -1428.61993822 energy(sigma->0) = -1428.58664594 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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-------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3810.37637 87.61436 -2987.09148 -191.80796 2253.79798 1115.15292 Hartree 5996.45202 9654.23628 6506.52262 -318.45575 1152.27152 206.97797 E(xc) -2770.56241 -2772.43114 -2770.02480 1.00859 5.78747 4.87432 Local -10817.98296-18464.71818-12211.86497 537.76370 -3335.81073 -1243.39486 n-local -1257.44438 -1256.27220 -1253.73646 -8.20738 0.12056 -5.08949 augment 137.21433 139.49748 140.92276 -0.37253 2.30736 0.27431 Kinetic 11601.91880 11695.94872 11640.68716 -17.42705 -81.52985 -75.21607 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -24.9665837 -20.3102956 -38.7707728 2.5016304 -3.0556891 3.5790954 in kB -16.2828100 -13.2460528 -25.2856832 1.6315237 -1.9928719 2.3342293 external PRESSURE = -18.2715153 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are 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3.29966 11.91700 -0.031290 0.009939 -0.017877 10.28898 7.69383 0.78151 -0.020141 0.059748 -0.067404 12.03260 9.43125 0.85234 -0.060968 0.021079 -0.075126 10.14414 11.48547 11.09705 0.025458 -0.050528 0.048731 8.40450 9.74076 10.99289 0.057216 -0.026109 0.054657 1.24669 11.84666 0.10323 -0.029117 0.024802 0.072030 1.81024 12.53622 2.43481 -0.004195 -0.005430 -0.022623 11.07642 13.06755 3.26584 0.035928 -0.026805 -0.072236 10.51539 12.27780 0.98230 0.013037 0.007622 0.020440 1.47576 1.83592 7.64659 0.007144 0.003024 0.000633 10.92413 12.22248 7.74583 0.005516 0.004224 -0.000725 9.80841 1.11517 11.99862 0.020929 0.020208 0.058991 9.16330 1.89178 0.71556 -0.002417 -0.008590 -0.023019 13.28605 2.68215 1.65160 -0.024256 -0.028713 -0.065345 0.48647 1.85706 12.95034 0.010426 0.003593 0.011723 8.97141 4.06760 1.18910 -0.014310 -0.007738 0.179855 7.05622 5.24572 2.23987 0.025446 -0.022301 0.063576 8.49854 4.13961 6.15722 0.005583 -0.003420 -0.183431 10.39785 2.90203 5.09728 -0.023792 0.020824 -0.062680 7.26621 9.10298 7.25663 0.000697 0.002134 -0.000405 3.14810 6.15360 7.20322 -0.007990 0.000012 0.002399 1.12423 10.14305 9.33443 0.015996 0.024443 0.015364 13.43121 12.13555 9.98669 -0.007789 0.009025 -0.004313 3.59163 0.32800 11.59782 -0.017065 -0.025136 -0.019412 4.76069 11.68150 11.08827 -0.007915 -0.011280 -0.006759 13.22925 3.36674 11.27265 0.032693 -0.024219 -0.135569 11.51042 3.42694 9.46886 0.008620 0.004384 -0.007527 1.17892 5.01049 6.95781 -0.025985 -0.067223 0.120326 2.91257 4.40481 8.62246 -0.004282 -0.007950 0.003992 11.82789 7.28843 3.73747 -0.055041 0.012888 0.129689 9.73712 8.42553 8.25774 0.052310 -0.015054 -0.127545 7.80178 10.64479 2.45970 0.010773 0.033147 0.040710 6.37134 12.53901 1.73668 0.072490 0.019301 0.098222 7.85469 1.43119 5.02958 -0.012952 -0.019956 -0.037236 9.29478 13.00112 5.75966 -0.066178 -0.020723 -0.095000 4.00477 2.70374 3.05284 0.035593 -0.016923 -0.141959 2.83211 3.44900 0.96489 0.001268 0.008824 0.000515 5.88196 1.54119 12.11020 -0.034910 0.024353 0.145387 7.07144 0.86388 0.62636 -0.000286 -0.000638 0.004713 11.27683 6.63279 10.39377 0.049704 -0.003363 0.030954 3.76068 2.87672 12.25986 0.024456 -0.025293 0.115928 ----------------------------------------------------------------------------------- total drift: -0.035604 -0.054754 0.034801 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5699997989 eV energy without entropy= -1428.6199382154 energy(sigma->0) = -1428.58664594 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.1666681E+00 (-0.2009674E+01) number of electron 692.0000022 magnetization augmentation part 29.5334792 magnetization free energy = -0.142840333513E+04 energy without entropy= -0.142845426779E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.5081624E-01 (-0.7223329E-01) number of electron 692.0000022 magnetization augmentation part 29.5399375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9602 0.9602 free energy = -0.142845415136E+04 energy without entropy= -0.142850343865E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.9508739E-02 (-0.2309300E-02) number of electron 692.0000022 magnetization augmentation part 29.5423849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3939 1.0779 1.7100 free energy = -0.142844464263E+04 energy without entropy= -0.142849436940E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.2383447E-02 (-0.1253121E-02) number of electron 692.0000022 magnetization augmentation part 29.5449858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3367 2.1275 0.9413 0.9413 free energy = -0.142844225918E+04 energy without entropy= -0.142849089876E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.7959650E-05 (-0.2756464E-03) number of electron 692.0000022 magnetization augmentation part 29.5408997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3168 2.3891 1.1131 1.1131 0.6517 free energy = -0.142844226714E+04 energy without entropy= -0.142849147840E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.1819704E-04 (-0.5059346E-04) number of electron 692.0000022 magnetization augmentation part 29.5384259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2463 2.2740 1.2443 1.2443 0.7659 0.7031 free energy = -0.142844224894E+04 energy without entropy= -0.142849112723E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.2751153E-04 (-0.9983067E-05) number of electron 692.0000022 magnetization augmentation part 29.5391509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2920 2.4087 1.4322 1.4322 0.9156 0.9156 0.6479 free energy = -0.142844222143E+04 energy without entropy= -0.142849111929E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.6437171E-05 (-0.2637680E-05) number of electron 692.0000022 magnetization augmentation part 29.5391509 magnetization free energy = -0.142844221499E+04 energy without entropy= -0.142849110413E+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 -57.1455 2 -55.2279 3 -55.2478 4 -57.1947 5 -55.0922 6 -55.2970 7 -55.3087 8 -55.1947 9 -57.2497 10 -57.2512 11 -55.3315 12 -54.4211 13 -54.3005 14 -55.8594 15 -54.3534 16 -54.4681 17 -55.6948 18 -54.2763 19 -54.3705 20 -55.4153 21 -54.4292 22 -54.2694 23 -57.4246 24 -55.5333 25 -55.5304 26 -57.4909 27 -55.4355 28 -55.5398 29 -55.5042 30 -55.3561 31 -57.4209 32 -57.4509 33 -55.3437 34 -54.1554 35 -54.1091 36 -55.4557 37 -53.9169 38 -54.1724 39 -55.5837 40 -54.1425 41 -54.3123 42 -55.2631 43 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-76.0044 125 -75.9928 126 -76.8699 127 -76.1105 128 -76.2654 129 -76.2068 130 -76.1605 131 -77.2987 132 -76.0814 133 -75.9859 134 -75.5337 135 -75.8493 136 -77.1991 137 -75.8677 138 -76.0392 139 -76.0327 140 -75.9060 141 -77.1297 142 -76.7898 143 -76.5030 144 -76.1294 145 -76.1483 146 -37.9370 147 -38.0783 148 -37.6139 149 -37.5595 150 -37.7357 151 -37.6884 152 -37.4962 153 -37.5086 154 -37.7720 155 -37.6457 156 -38.4018 157 -38.2058 158 -37.3305 159 -37.4571 160 -36.9838 161 -37.3176 162 -37.3137 163 -37.3686 164 -37.5574 165 -37.3861 166 -38.2192 167 -38.0585 168 -37.2369 169 -37.6686 170 -37.4003 171 -37.3813 172 -37.6928 173 -37.7165 174 -38.1018 175 -37.8652 176 -38.1395 177 -38.2295 178 -37.3012 179 -37.6827 180 -37.4039 181 -37.2166 182 -37.8809 183 -38.0486 184 -38.2161 185 -37.7076 186 -38.3306 187 -38.3699 188 -37.7007 189 -37.7800 190 -37.5996 191 -37.8533 192 -36.9164 193 -36.9823 194 -37.3772 195 -37.5202 196 -39.8681 197 -36.8464 E-fermi : -0.3958 XC(G=0): -7.3492 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1630 2.00000 2 -22.7369 2.00000 3 -22.7169 2.00000 4 -22.6689 2.00000 5 -22.6678 2.00000 6 -22.6551 2.00000 7 -22.6418 2.00000 8 -22.5795 2.00000 9 -22.5293 2.00000 10 -22.4739 2.00000 11 -22.4482 2.00000 12 -22.4319 2.00000 13 -22.3778 2.00000 14 -22.3042 2.00000 15 -22.2875 2.00000 16 -22.2745 2.00000 17 -22.2006 2.00000 18 -22.1630 2.00000 19 -22.0043 2.00000 20 -21.9796 2.00000 21 -21.9215 2.00000 22 -21.9035 2.00000 23 -21.8457 2.00000 24 -21.8060 2.00000 25 -21.7345 2.00000 26 -20.2285 2.00000 27 -19.9421 2.00000 28 -19.8719 2.00000 29 -19.8561 2.00000 30 -19.7254 2.00000 31 -19.6940 2.00000 32 -19.6866 2.00000 33 -19.6781 2.00000 34 -19.6396 2.00000 35 -19.3715 2.00000 36 -18.0999 2.00000 37 -18.0820 2.00000 38 -17.9343 2.00000 39 -17.9192 2.00000 40 -17.7163 2.00000 41 -17.2362 2.00000 42 -17.1321 2.00000 43 -17.1062 2.00000 44 -16.9519 2.00000 45 -16.8809 2.00000 46 -16.8158 2.00000 47 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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 10.144 13.488 -0.001 -0.002 -0.003 0.005 0.007 0.011 13.488 17.934 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.005 -0.003 0.002 -4.289 0.004 -0.004 8.397 0.005 0.006 8.423 -0.008 0.004 -18.614 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.581 0.011 0.011 0.015 0.004 -0.004 8.397 -0.004 0.011 -18.572 total augmentation occupancy for first ion, spin component: 1 9.146 -4.370 -0.466 -0.028 -0.324 -0.108 -0.003 -0.071 -4.370 2.240 0.294 0.050 0.246 0.068 0.002 0.046 -0.466 0.294 1.888 -0.202 0.249 0.204 -0.039 0.035 -0.028 0.050 -0.202 1.399 0.206 -0.040 0.119 0.027 -0.324 0.246 0.249 0.206 1.527 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.8828843 -17.0473255 -15.7227196 1.8632326 -3.1270847 3.6468035 in kB -14.2716701 -11.1179953 -10.2541084 1.2151707 -2.0394351 2.3783874 external PRESSURE = -11.8812579 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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7.74580 0.141873 0.109702 -0.008240 9.80942 1.11615 12.00147 0.009084 0.023033 0.077816 9.16319 1.89136 0.71445 0.128383 -0.008323 -0.067890 13.28488 2.68076 1.64845 0.005418 -0.026850 -0.064671 0.48698 1.85723 12.95091 -0.150475 0.013513 0.057755 8.97072 4.06723 1.19777 0.005127 0.002907 -0.075816 7.05745 5.24465 2.24293 0.038808 -0.031640 0.108131 8.49881 4.13945 6.14837 -0.011866 0.005311 0.058899 10.39670 2.90303 5.09425 -0.044615 0.035099 -0.102918 7.26625 9.10308 7.25662 -0.103249 -0.076641 -0.001158 3.14771 6.15360 7.20333 0.090387 0.065378 0.002446 1.12500 10.14423 9.33518 -0.004317 -0.008928 -0.005013 13.43083 12.13599 9.98648 0.046380 0.011921 0.004591 3.59080 0.32679 11.59688 0.009283 0.009349 0.005672 4.76031 11.68095 11.08795 -0.027012 -0.015313 -0.016833 13.23083 3.36557 11.26611 -0.060846 0.052062 0.105526 11.51084 3.42715 9.46849 0.121794 0.032295 -0.040949 1.17767 5.00725 6.96361 0.046139 0.012222 -0.046089 2.91237 4.40443 8.62265 -0.110434 -0.026069 0.024440 11.82524 7.28905 3.74373 0.019152 -0.040533 0.009827 9.73964 8.42480 8.25159 -0.022488 0.045798 -0.005028 7.80230 10.64639 2.46167 0.012626 0.029593 0.053642 6.37483 12.53994 1.74142 -0.018328 0.004710 -0.023121 7.85407 1.43023 5.02778 -0.024467 -0.031775 -0.055147 9.29159 13.00012 5.75508 0.031046 -0.001609 0.044066 4.00649 2.70293 3.04599 -0.042186 0.032255 -0.002818 2.83217 3.44943 0.96492 0.168473 -0.099228 -0.017703 5.88028 1.54236 12.11721 0.045662 -0.026134 0.001502 7.07143 0.86385 0.62658 -0.149428 0.087854 0.023368 11.27923 6.63262 10.39526 0.020059 -0.020367 0.031890 3.76186 2.87550 12.26545 -0.025888 0.008432 0.069387 ----------------------------------------------------------------------------------- total drift: -0.019073 -0.043831 0.040717 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4422149928 eV energy without entropy= -1428.4911041271 energy(sigma->0) = -1428.45851137 d Force =-0.1319038E+00[-0.375E+00, 0.111E+00] d Energy =-0.1277848E+00-0.412E-02 d Force =-0.8132351E+02[-0.826E+02,-0.800E+02] d Ewald =-0.8131631E+02-0.721E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.127785 1 .order 0.131904 -0.111104 0.374912 (g-gl).g = 0.111E+00 g.g = 0.111E+00 gl.gl = 0.000E+00 g(Force) = 0.111E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.23782 (harmonic = 0.22860) maximal distance =0.00550838 next E = -1428.583267 (d E = -0.01327) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1178506E+00 (-0.1166116E+01) number of electron 692.0000030 magnetization augmentation part 29.4712187 magnetization free energy = -0.142856007201E+04 energy without entropy= -0.142860807847E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3013756E-01 (-0.4348997E-01) number of electron 692.0000030 magnetization augmentation part 29.4675742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9272 0.9272 free energy = -0.142859020957E+04 energy without entropy= -0.142863923766E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.5467099E-02 (-0.1359823E-02) number of electron 692.0000030 magnetization augmentation part 29.4634577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 1.1231 1.6274 free energy = -0.142858474247E+04 energy without entropy= -0.142863345573E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1438004E-02 (-0.7746234E-03) number of electron 692.0000030 magnetization augmentation part 29.4604680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 2.1210 0.9624 0.9624 free energy = -0.142858330447E+04 energy without entropy= -0.142863265781E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.8622483E-05 (-0.1631749E-03) number of electron 692.0000030 magnetization augmentation part 29.4639359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3288 2.3990 1.1297 1.1297 0.6568 free energy = -0.142858329585E+04 energy without entropy= -0.142863222769E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1117730E-04 (-0.3371261E-04) number of electron 692.0000030 magnetization augmentation part 29.4658696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2370 2.2578 1.2149 1.2149 0.8024 0.6951 free energy = -0.142858328467E+04 energy without entropy= -0.142863240204E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.1728340E-04 (-0.6406482E-05) number of electron 692.0000030 magnetization augmentation part 29.4652719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 2.4353 1.4235 1.4235 0.9225 0.9225 0.6361 free energy = -0.142858326739E+04 energy without entropy= -0.142863233192E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -24.2685710 -19.5764483 -33.4693297 2.3663972 -3.0856217 3.6164419 in kB -15.8275772 -12.7674492 -21.8281661 1.5433267 -2.0123935 2.3585861 external PRESSURE = -16.8077308 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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12.27899 -0.021315 0.003096 0.002360 10.57444 1.48753 12.68065 0.032109 0.000164 -0.000987 10.21166 1.93057 0.41636 -0.013434 0.002923 0.015512 11.18200 2.39519 1.30909 0.015781 -0.014089 -0.045469 12.52795 2.36286 0.93052 -0.039859 -0.006063 -0.006307 12.89866 1.89451 13.20815 0.012476 -0.007812 -0.030175 9.78804 3.38503 3.08031 0.003769 0.000109 -0.052078 8.84060 4.02931 2.27266 -0.014130 0.010898 0.120661 7.77314 4.71069 2.86961 0.012196 0.001516 0.002046 7.64428 4.75241 4.25920 -0.001108 0.018990 0.036593 8.58782 4.09195 5.06386 0.010666 -0.000097 -0.116795 9.64919 3.40671 4.47970 -0.010394 0.013053 -0.020179 5.40949 5.37800 5.43323 0.007790 0.027562 0.024546 5.13463 6.51891 6.38630 0.027924 0.009011 0.001606 6.24521 7.37297 6.37644 -0.010863 -0.014466 -0.000841 7.18759 6.88453 5.34187 -0.043762 -0.000133 0.031243 6.39148 8.45152 7.24840 0.008993 0.006845 -0.006325 5.32386 8.65985 8.11222 -0.020142 -0.012678 -0.001547 4.16892 7.87436 8.07276 0.017617 0.022022 -0.012512 4.04356 6.77216 7.22117 -0.003875 -0.005826 -0.004166 3.16698 8.49949 8.98711 0.021022 -0.009534 -0.025402 5.12609 9.75896 9.09266 0.001712 -0.040560 -0.042653 3.06310 10.79023 10.06731 0.014770 -0.026436 -0.019423 1.69911 10.94405 9.79439 0.007600 0.013896 0.009935 1.02995 12.11340 10.14778 -0.001339 -0.012982 -0.004488 1.73320 13.19292 10.69044 -0.001004 0.013120 0.000715 3.06301 12.99666 11.07963 -0.007587 -0.023927 -0.010886 3.72069 11.79912 10.79448 -0.001384 -0.004805 -0.010724 1.49343 3.64706 10.10737 -0.099845 0.018135 -0.138052 0.09168 3.06877 10.25875 -0.000435 0.034660 -0.034072 12.56823 3.59506 9.26398 -0.011766 -0.000925 0.032092 12.96562 4.30707 8.18234 0.019739 0.020471 -0.036246 0.90561 4.53220 7.90376 -0.000704 -0.033454 0.062322 1.85900 4.18861 8.80214 0.024085 0.014060 0.020572 11.07683 5.87125 7.97006 0.103536 0.037987 -0.245511 10.87124 6.99686 7.04753 -0.025637 0.034930 -0.003554 11.51551 6.71218 5.83133 -0.003997 -0.023945 0.030427 12.30503 5.46691 6.01924 -0.107233 0.072003 0.150324 11.39260 7.53634 4.71122 -0.030861 0.006279 0.093711 10.63328 8.68412 4.92750 0.013175 -0.047073 -0.001410 10.11151 9.01551 6.18341 -0.015129 0.020027 -0.042674 10.18803 8.18146 7.29050 0.028152 -0.008239 -0.100289 9.33423 10.26548 6.05921 0.083635 -0.091424 -0.193506 10.10103 9.66734 3.94028 -0.046896 -0.025936 0.392270 8.61587 11.69582 4.16622 0.009185 -0.013342 0.042684 7.82287 11.58330 3.01703 -0.002681 0.015984 0.018480 7.02695 12.65404 2.60334 0.050831 0.005698 0.068693 7.03065 0.36922 3.35574 -0.011613 0.004239 -0.030280 7.86875 0.49532 4.47159 -0.007422 -0.010468 -0.005943 8.66390 12.90599 4.87389 -0.053236 -0.002789 -0.058535 5.58374 1.72901 1.95249 -0.038860 0.022295 -0.023944 4.39282 2.45781 2.05806 0.053536 -0.029261 -0.061318 3.75392 2.86752 0.88746 -0.028179 0.020136 0.012263 4.27764 2.55065 13.16544 0.049650 -0.033495 0.049998 5.46431 1.81744 13.08400 -0.050132 0.027581 0.071103 6.13367 1.41531 0.70418 0.027359 -0.022418 0.008049 12.06164 6.88428 11.00635 0.016564 -0.014879 0.020536 3.39732 8.49132 1.84555 -0.061220 0.027868 0.040915 6.18686 2.14912 8.87771 0.017088 -0.009081 0.015905 8.40221 7.44224 12.42327 -0.008080 -0.003054 -0.008161 13.38831 13.01537 4.41699 -0.030279 0.005712 0.011147 12.28261 1.05328 10.95717 -0.000094 0.005065 -0.023488 6.71966 5.63201 4.92113 -0.013834 0.009892 -0.008274 3.76843 9.66640 9.52811 0.013369 -0.010506 -0.024794 12.04698 5.03675 7.37251 0.023221 -0.036435 0.017417 9.31064 10.57745 4.69022 -0.039089 0.027137 0.006385 3.78411 11.09484 6.74975 0.031402 -0.004006 -0.104491 12.17564 4.87048 12.17337 -0.013324 -0.001009 -0.010649 12.53149 8.98518 10.12489 0.007444 0.028441 -0.014335 3.09848 6.24198 2.45084 -0.014254 -0.039746 0.009538 3.32303 10.49099 0.60821 0.008981 -0.002665 0.008903 12.25545 11.47620 12.70560 -0.002806 0.037318 0.123285 7.76445 1.04790 10.23231 -0.010475 -0.023207 -0.004353 4.79838 3.82471 8.01776 -0.010579 0.028964 -0.009841 9.75844 5.74428 13.34526 0.019351 -0.021286 0.016622 6.48532 8.41942 11.45867 0.009804 0.013680 -0.001469 10.93592 2.76909 2.62708 -0.023215 -0.024950 -0.081685 11.94778 11.28535 5.07506 -0.004474 -0.000090 0.007682 1.50217 1.27210 4.60098 0.030748 0.027538 0.016874 10.35035 13.31382 10.36258 -0.000361 0.000994 -0.007635 2.25217 3.71981 11.07910 0.067583 0.016218 -0.011393 1.23296 1.01209 10.89430 -0.019526 -0.014364 -0.038765 4.71068 4.42937 5.14417 -0.018891 -0.004141 0.004164 8.18132 7.44264 4.89840 0.002242 0.021733 0.010781 2.02823 8.09955 9.19907 -0.001941 -0.005339 0.005029 5.93888 10.59743 9.43527 -0.001758 0.001143 -0.005995 6.20062 1.44107 3.16089 0.003077 -0.004305 -0.112759 10.52551 5.66634 9.04910 -0.006645 0.010957 0.024297 13.05496 4.90652 5.24139 0.030843 -0.051964 0.006619 8.78042 10.88107 6.96559 -0.026701 0.047082 -0.018640 10.24161 9.68576 2.73430 0.016954 -0.002256 -0.087135 1.34989 9.91396 11.97751 0.015322 -0.026636 0.024334 1.04199 5.26746 0.46865 -0.012659 0.026069 -0.025423 5.22827 10.36213 2.42466 -0.034289 0.005457 0.082374 5.38481 11.62474 4.56705 -0.017730 -0.033151 -0.006924 2.21738 9.21019 6.21972 0.036534 -0.007466 -0.079507 2.07306 7.93630 4.07933 0.018112 0.029368 0.010471 6.49686 11.56652 6.73464 -0.004997 0.019143 0.006256 7.51923 0.08813 7.74481 -0.007032 -0.000369 0.006492 3.60877 1.72571 8.53891 0.003370 -0.017453 -0.006341 2.58060 13.14926 7.53245 0.007695 0.007141 0.001674 5.36998 6.19310 9.73785 0.036978 -0.001888 0.024682 8.93750 3.29978 11.91679 -0.034159 0.006589 -0.021165 10.28875 7.69451 0.78073 -0.021119 0.039738 -0.050757 12.03190 9.43149 0.85148 -0.040633 0.021711 -0.055398 10.14443 11.48489 11.09761 0.027003 -0.036963 0.040916 8.40516 9.74046 10.99352 0.040567 -0.025679 0.039851 1.24635 11.84694 0.10405 -0.023132 0.025443 0.073448 1.81019 12.53615 2.43455 -0.030402 -0.006951 -0.032583 11.07684 13.06724 3.26502 0.024959 -0.025224 -0.069952 10.51554 12.27789 0.98253 0.044883 0.011413 0.032560 1.47584 1.83595 7.64660 -0.028942 -0.024506 0.001314 10.92419 12.22253 7.74582 0.038369 0.029679 -0.002564 9.80865 1.11540 11.99930 0.018123 0.020883 0.063471 9.16327 1.89168 0.71530 0.028985 -0.008523 -0.033755 13.28577 2.68182 1.65085 -0.017073 -0.028340 -0.065090 0.48659 1.85710 12.95048 -0.028222 0.006027 0.022999 8.97125 4.06751 1.19116 -0.009824 -0.005418 0.120494 7.05651 5.24547 2.24060 0.028515 -0.024413 0.074060 8.49861 4.13957 6.15512 0.001535 -0.001315 -0.126994 10.39758 2.90226 5.09656 -0.028800 0.024294 -0.072438 7.26622 9.10301 7.25663 -0.024078 -0.016726 -0.000650 3.14801 6.15360 7.20325 0.015657 0.015706 0.002428 1.12441 10.14333 9.33461 0.011104 0.016696 0.010579 13.43112 12.13566 9.98664 0.005375 0.009789 -0.002119 3.59143 0.32771 11.59759 -0.010892 -0.017041 -0.013318 4.76060 11.68137 11.08820 -0.012548 -0.012169 -0.009108 13.22963 3.36646 11.27110 0.010973 -0.006722 -0.079847 11.51052 3.42699 9.46877 0.036069 0.011050 -0.015448 1.17862 5.00972 6.95919 -0.008873 -0.048593 0.081237 2.91252 4.40472 8.62250 -0.029817 -0.012291 0.008917 11.82726 7.28857 3.73896 -0.037656 0.000275 0.101560 9.73772 8.42535 8.25628 0.034736 -0.000481 -0.098771 7.80190 10.64517 2.46017 0.011516 0.032156 0.043602 6.37217 12.53923 1.73781 0.051362 0.016131 0.069686 7.85454 1.43096 5.02915 -0.015583 -0.022469 -0.041449 9.29402 13.00088 5.75857 -0.043199 -0.016220 -0.062449 4.00518 2.70355 3.05121 0.016960 -0.005211 -0.109243 2.83213 3.44911 0.96490 0.041733 -0.017358 -0.003927 5.88156 1.54147 12.11187 -0.015610 0.012434 0.111477 7.07144 0.86388 0.62641 -0.036255 0.020781 0.009187 11.27740 6.63275 10.39412 0.042846 -0.007331 0.031182 3.76096 2.87643 12.26119 0.012327 -0.017039 0.104714 ----------------------------------------------------------------------------------- total drift: -0.038177 -0.060039 0.039243 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5832622847 eV energy without entropy= -1428.6323007476 energy(sigma->0) = -1428.59960844 d Force = 0.1429441E+00[ 0.138E-03, 0.286E+00] d Energy = 0.1410473E+00 0.190E-02 d Force = 0.6221961E+02[ 0.614E+02, 0.630E+02] d Ewald = 0.6221639E+02 0.322E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5506987E-02 (-0.4717651E+00) number of electron 692.0000027 magnetization augmentation part 29.4883818 magnetization free energy = -0.142858877437E+04 energy without entropy= -0.142863932767E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.9699223E-02 (-0.1325874E-01) number of electron 692.0000026 magnetization augmentation part 29.4793050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8095 0.8095 free energy = -0.142859847360E+04 energy without entropy= -0.142864841607E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1628014E-02 (-0.4942684E-03) number of electron 692.0000026 magnetization augmentation part 29.4878499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2471 0.9317 1.5626 free energy = -0.142859684558E+04 energy without entropy= -0.142864690381E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.2732433E-03 (-0.3862024E-03) number of electron 692.0000026 magnetization augmentation part 29.4883889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 2.1710 0.8815 0.8815 free energy = -0.142859657234E+04 energy without entropy= -0.142864631296E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.7641342E-05 (-0.5289485E-04) number of electron 692.0000026 magnetization augmentation part 29.4873783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2724 2.3855 0.9719 0.9719 0.7602 free energy = -0.142859657998E+04 energy without entropy= -0.142864647219E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 6) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.2387867E-05 (-0.1290330E-04) number of electron 692.0000026 magnetization augmentation part 29.4868002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2165 2.3772 1.0676 1.0676 0.7850 0.7850 free energy = -0.142859657759E+04 energy without entropy= -0.142864634639E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 7) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.4619767E-05 (-0.2527720E-05) number of electron 692.0000026 magnetization augmentation part 29.4868002 magnetization free energy = -0.142859657297E+04 energy without entropy= -0.142864643664E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1544 2 -55.2433 3 -55.2657 4 -57.1815 5 -55.1085 6 -55.3121 7 -55.3281 8 -55.2100 9 -57.2423 10 -57.2658 11 -55.3585 12 -54.4388 13 -54.3177 14 -55.8716 15 -54.3708 16 -54.4873 17 -55.6975 18 -54.2735 19 -54.3747 20 -55.4234 21 -54.4299 22 -54.2691 23 -57.4318 24 -55.5493 25 -55.5472 26 -57.4794 27 -55.4483 28 -55.5544 29 -55.5205 30 -55.3688 31 -57.4101 32 -57.4606 33 -55.3440 34 -54.1439 35 -54.0957 36 -55.4558 37 -53.9090 38 -54.1676 39 -55.5894 40 -54.1553 41 -54.3264 42 -55.2817 43 -54.2821 44 -54.1368 45 -57.3251 46 -55.3584 47 -55.4404 48 -57.3207 49 -55.3024 50 -55.5071 51 -55.2805 52 -55.2236 53 -56.9640 54 -57.5162 55 -55.3977 56 -54.2275 57 -54.3081 58 -55.7192 59 -54.1945 60 -54.2946 61 -56.0034 62 -54.4085 63 -54.5830 64 -55.4356 65 -54.6945 66 -54.5413 67 -57.2314 68 -55.4100 69 -55.4109 70 -57.2978 71 -55.2487 72 -55.3544 73 -55.4002 74 -55.3293 75 -57.3385 76 -57.1883 77 -55.3268 78 -54.1852 79 -54.2377 80 -55.7652 81 -54.1535 82 -54.2069 83 -56.4592 84 -55.0369 85 -55.0389 86 -56.0588 87 -55.1969 88 -54.6344 89 -57.8748 90 -55.6174 91 -55.6246 92 -57.7293 93 -55.4323 94 -55.4586 95 -55.4395 96 -55.4203 97 -57.3605 98 -57.3044 99 -55.4814 100 -54.5689 101 -54.4573 102 -55.8886 103 -54.3448 104 -54.5484 105 -55.4862 106 -53.8091 107 -53.8672 108 -53.6766 109 -54.0004 110 -54.0644 111 -70.2906 112 -70.6207 113 -70.9218 114 -70.8801 115 -70.6987 116 -70.5678 117 -70.6028 118 -70.7034 119 -71.2080 120 -70.8392 121 -77.2630 122 -75.8403 123 -75.8139 124 -75.9300 125 -75.9987 126 -76.8714 127 -76.0966 128 -76.1902 129 -76.1398 130 -76.1597 131 -77.2980 132 -76.0911 133 -75.9437 134 -75.5348 135 -75.7639 136 -77.1988 137 -75.8532 138 -76.0269 139 -76.0206 140 -75.8884 141 -77.1436 142 -76.6801 143 -76.4379 144 -76.0590 145 -75.9650 146 -37.9506 147 -38.0973 148 -37.6203 149 -37.6240 150 -37.7494 151 -37.7456 152 -37.4909 153 -37.5199 154 -37.7621 155 -37.6611 156 -38.4141 157 -38.2161 158 -37.2992 159 -37.4312 160 -36.9733 161 -37.2988 162 -37.3371 163 -37.4160 164 -37.5832 165 -37.4367 166 -38.2748 167 -38.1039 168 -37.2555 169 -37.7155 170 -37.4144 171 -37.4289 172 -37.6390 173 -37.7340 174 -38.0571 175 -37.8776 176 -38.1702 177 -38.2605 178 -37.2788 179 -37.6828 180 -37.3865 181 -37.2114 182 -37.9033 183 -38.1072 184 -38.2026 185 -37.7503 186 -38.3329 187 -38.3676 188 -37.7127 189 -37.7667 190 -37.6185 191 -37.8359 192 -36.9023 193 -37.0442 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-0.065724 -0.007334 12.06256 6.88289 11.00782 0.059922 0.049466 0.027177 3.39373 8.49315 1.84806 -0.049814 0.019932 -0.034839 6.18824 2.14885 8.87910 -0.019652 0.016084 -0.009400 8.40156 7.44167 12.42266 -0.002382 0.019077 -0.012713 13.38617 13.01540 4.41782 0.008090 0.038365 -0.007814 12.28241 1.05337 10.95533 0.004049 0.043608 0.042510 6.71857 5.63292 4.92099 0.020294 -0.006975 -0.007622 3.76964 9.66518 9.52625 -0.029508 0.019976 -0.002673 12.04811 5.03512 7.37306 -0.019912 0.054941 -0.062344 9.30894 10.57818 4.69157 0.030892 -0.046349 -0.044185 3.78577 11.09351 6.74235 0.017339 0.110285 0.100773 12.17514 4.87119 12.17251 0.001081 -0.004382 -0.002071 12.53274 8.98382 10.12668 0.039616 -0.087619 0.087826 3.09689 6.24281 2.44877 -0.030752 0.060880 -0.072806 3.32340 10.49028 0.60880 0.005290 -0.009188 0.012108 12.25568 11.47897 12.71381 -0.053013 -0.057465 -0.072261 7.76315 1.04767 10.23164 -0.024765 0.034362 -0.002494 4.80055 3.82524 8.01981 0.079515 -0.010882 0.076313 9.75693 5.74407 13.34413 -0.092939 0.011351 -0.066424 6.48620 8.41985 11.45870 0.031226 -0.035653 0.000047 10.93504 2.76719 2.62109 -0.068082 0.038562 0.085104 11.94791 11.28598 5.07568 -0.012135 0.007370 0.018267 1.50231 1.27227 4.60305 -0.055715 -0.052900 0.066750 10.35082 13.31404 10.36196 0.003455 -0.001081 -0.010089 2.25256 3.72043 11.07408 0.052992 0.006223 -0.004073 1.23137 1.01160 10.89187 0.016958 0.010804 -0.008728 4.71003 4.42976 5.14457 0.017492 0.049963 0.027601 8.18036 7.44333 4.89960 -0.015546 0.013623 0.021724 2.02867 8.09934 9.19921 0.016006 -0.004957 -0.002521 5.93817 10.59683 9.43465 -0.002771 -0.019801 -0.023650 6.20008 1.44127 3.15334 0.102370 -0.054577 0.098800 10.52819 5.66810 9.04454 0.048295 0.041512 -0.105208 13.05383 4.90560 5.24490 -0.114962 0.079379 0.137363 8.78130 10.88114 6.96046 0.055667 -0.056301 -0.115716 10.24144 9.68543 2.73926 -0.032082 -0.022674 0.382427 1.35074 9.91251 11.97881 0.021587 -0.022225 0.029082 1.04128 5.26880 0.46730 -0.015043 0.022690 -0.024320 5.22590 10.36223 2.42983 0.009161 0.022262 0.018817 5.38420 11.62330 4.56671 -0.002564 -0.013930 -0.001248 2.21979 9.20989 6.21483 -0.002253 -0.016633 -0.021760 2.07368 7.93751 4.07985 0.005630 0.015016 0.004176 6.49652 11.56765 6.73503 0.005194 0.013462 0.001933 7.51896 0.08812 7.74521 0.005881 -0.001904 0.007182 3.60909 1.72459 8.53848 -0.005266 -0.000718 0.002969 2.58082 13.14963 7.53256 0.001902 0.008666 0.000993 5.37215 6.19292 9.73927 0.014424 0.016518 0.010975 8.93555 3.30022 11.91561 -0.026682 -0.006625 -0.019560 10.28753 7.69720 0.77746 -0.014170 -0.007869 -0.003642 12.02915 9.43275 0.84788 0.003113 0.010772 0.002696 10.14598 11.48248 11.10014 0.020555 -0.002413 0.011255 8.40783 9.73895 10.99611 0.012792 -0.013713 0.005861 1.24489 11.84842 0.10833 0.009587 0.011292 0.038327 1.80887 12.53577 2.43282 -0.011351 -0.004855 -0.016501 11.07849 13.06574 3.26087 -0.033444 -0.002390 -0.008364 10.51761 12.27849 0.98423 0.019375 0.008816 0.020923 1.47479 1.83501 7.64666 -0.031732 -0.029326 -0.001378 10.92586 12.22382 7.74571 0.037344 0.029574 -0.004993 9.80976 1.11661 12.00294 -0.014377 0.002459 0.027463 9.16442 1.89118 0.71351 0.013772 -0.007111 -0.025001 13.28465 2.68015 1.64703 0.010770 -0.012257 -0.028649 0.48562 1.85741 12.95163 -0.022909 0.006052 0.015875 8.97059 4.06715 1.19928 -0.008467 0.004811 0.011612 7.05813 5.24407 2.24475 -0.013743 0.009489 0.024997 8.49877 4.13946 6.14667 0.000357 -0.001672 -0.013324 10.39598 2.90363 5.09248 -0.000605 0.004246 -0.038073 7.26525 9.10236 7.25660 -0.017250 -0.010332 -0.001338 3.14850 6.15424 7.20339 0.023748 0.018341 -0.000238 1.12515 10.14444 9.33532 -0.003603 -0.002605 0.000897 13.43120 12.13622 9.98648 0.016807 0.002209 -0.001296 3.59068 0.32657 11.59670 0.001728 -0.007124 -0.004796 4.75995 11.68067 11.08770 -0.005957 -0.010429 -0.008179 13.23066 3.36576 11.26543 -0.036461 0.040910 0.081165 11.51215 3.42752 9.46800 0.003964 0.009941 -0.008788 1.17780 5.00654 6.96464 0.026998 -0.000068 -0.016048 2.91123 4.40408 8.62294 0.003869 -0.006468 0.012904 11.82475 7.28881 3.74541 -0.003530 -0.021670 0.042262 9.74007 8.42507 8.24998 0.004460 0.022597 -0.049232 7.80257 10.64708 2.46267 0.009328 0.002869 0.023267 6.37555 12.54023 1.74240 0.015428 0.003161 0.014913 7.85368 1.42969 5.02680 -0.010745 0.001745 -0.020369 9.29108 12.99985 5.75433 -0.009892 -0.001562 -0.004986 4.00651 2.70304 3.04423 -0.011925 0.013199 -0.013496 2.83385 3.44855 0.96475 0.021074 -0.004501 0.001209 5.88030 1.54241 12.11900 0.013666 -0.006691 0.019610 7.06995 0.86471 0.62687 -0.009355 0.004039 0.006640 11.28004 6.63239 10.39595 -0.012884 -0.022143 -0.020085 3.76190 2.87529 12.26752 -0.009970 -0.002378 0.041853 ----------------------------------------------------------------------------------- total drift: -0.038777 -0.050148 0.042960 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5965729714 eV energy without entropy= -1428.6464366402 energy(sigma->0) = -1428.61319419 d Force = 0.1310163E-01[-0.144E-01, 0.406E-01] d Energy = 0.1331069E-01-0.209E-03 d Force =-0.4439126E+02[-0.446E+02,-0.442E+02] d Ewald =-0.4439118E+02-0.853E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013311 1 .order -0.013102 -0.040647 0.014443 (g-gl).g = 0.482E-01 g.g = 0.480E-01 gl.gl = 0.111E+00 g(Force) = 0.480E-01 g(Stress)= 0.000E+00 ortho =-0.181E-03 gamma = 0.43398 trial = 0.84756 opt step = 0.62904 (harmonic = 0.62535) maximal distance =0.00919542 next E = -1428.598431 (d E = -0.01517) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1341840E-02 (-0.3130035E-01) number of electron 692.0000027 magnetization augmentation part 29.4807024 magnetization free energy = -0.142859791943E+04 energy without entropy= -0.142864742010E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.6156257E-03 (-0.8756961E-03) number of electron 692.0000027 magnetization augmentation part 29.4831106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8046 0.8046 free energy = -0.142859853506E+04 energy without entropy= -0.142864819592E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1113594E-03 (-0.3250065E-04) number of electron 692.0000027 magnetization augmentation part 29.4808796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2407 0.9449 1.5365 free energy = -0.142859842370E+04 energy without entropy= -0.142864805462E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1876774E-04 (-0.2603715E-04) number of electron 692.0000027 magnetization augmentation part 29.4806674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3077 2.1609 0.8811 0.8811 free energy = -0.142859840493E+04 energy without entropy= -0.142864812001E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 5) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.4651447E-06 (-0.3397922E-05) number of electron 692.0000027 magnetization augmentation part 29.4806674 magnetization free energy = -0.142859840446E+04 energy without entropy= -0.142864808840E+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 -57.1548 2 -55.2434 3 -55.2650 4 -57.1814 5 -55.1080 6 -55.3122 7 -55.3276 8 -55.2095 9 -57.2435 10 -57.2670 11 -55.3620 12 -54.4431 13 -54.3228 14 -55.8743 15 -54.3763 16 -54.4916 17 -55.6948 18 -54.2724 19 -54.3733 20 -55.4210 21 -54.4280 22 -54.2667 23 -57.4326 24 -55.5485 25 -55.5462 26 -57.4796 27 -55.4474 28 -55.5536 29 -55.5193 30 -55.3678 31 -57.4107 32 -57.4600 33 -55.3444 34 -54.1452 35 -54.0975 36 -55.4567 37 -53.9089 38 -54.1680 39 -55.5925 40 -54.1600 41 -54.3296 42 -55.2845 43 -54.2862 44 -54.1423 45 -57.3254 46 -55.3579 47 -55.4396 48 -57.3205 49 -55.3015 50 -55.5068 51 -55.2800 52 -55.2237 53 -56.9643 54 -57.5142 55 -55.3986 56 -54.2292 57 -54.3107 58 -55.7195 59 -54.1971 60 -54.2959 61 -56.0051 62 -54.4109 63 -54.5856 64 -55.4359 65 -54.6964 66 -54.5419 67 -57.2311 68 -55.4092 69 -55.4105 70 -57.2967 71 -55.2484 72 -55.3542 73 -55.3997 74 -55.3290 75 -57.3384 76 -57.1885 77 -55.3261 78 -54.1849 79 -54.2372 80 -55.7639 81 -54.1529 82 -54.2065 83 -56.4621 84 -55.0371 85 -55.0372 86 -56.0556 87 -55.1976 88 -54.6354 89 -57.8755 90 -55.6166 91 -55.6237 92 -57.7299 93 -55.4316 94 -55.4579 95 -55.4395 96 -55.4199 97 -57.3625 98 -57.3062 99 -55.4771 100 -54.5679 101 -54.4573 102 -55.8869 103 -54.3427 104 -54.5469 105 -55.4884 106 -53.8148 107 -53.8728 108 -53.6815 109 -54.0059 110 -54.0696 111 -70.2865 112 -70.6173 113 -70.9177 114 -70.8776 115 -70.6974 116 -70.5675 117 -70.6018 118 -70.7027 119 -71.1981 120 -70.8249 121 -77.2622 122 -75.8424 123 -75.8174 124 -75.9350 125 -76.0008 126 -76.8726 127 -76.1000 128 -76.1936 129 -76.1444 130 -76.1606 131 -77.2979 132 -76.0924 133 -75.9451 134 -75.5359 135 -75.7675 136 -77.1971 137 -75.8543 138 -76.0263 139 -76.0209 140 -75.8893 141 -77.1418 142 -76.6875 143 -76.4454 144 -76.0683 145 -75.9790 146 -37.9507 147 -38.0977 148 -37.6181 149 -37.6223 150 -37.7475 151 -37.7458 152 -37.4903 153 -37.5185 154 -37.7604 155 -37.6593 156 -38.4113 157 -38.2147 158 -37.2963 159 -37.4277 160 -36.9703 161 -37.2957 162 -37.3356 163 -37.4159 164 -37.5794 165 -37.4359 166 -38.2741 167 -38.1049 168 -37.2533 169 -37.7140 170 -37.4120 171 -37.4286 172 -37.6346 173 -37.7300 174 -38.0514 175 -37.8746 176 -38.1704 177 -38.2604 178 -37.2784 179 -37.6830 180 -37.3855 181 -37.2115 182 -37.8902 183 -38.1042 184 -38.1964 185 -37.7467 186 -38.3295 187 -38.3651 188 -37.7103 189 -37.7627 190 -37.6148 191 -37.8318 192 -36.8990 193 -37.0436 194 -37.3514 195 -37.5781 196 -39.8675 197 -36.8299 E-fermi : -0.4119 XC(G=0): -7.3507 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9681 2.00000 2 -22.6667 2.00000 3 -22.6428 2.00000 4 -22.6190 2.00000 5 -22.5831 2.00000 6 -22.5686 2.00000 7 -22.5473 2.00000 8 -22.5193 2.00000 9 -22.4413 2.00000 10 -22.4292 2.00000 11 -22.3957 2.00000 12 -22.3807 2.00000 13 -22.3511 2.00000 14 -22.2785 2.00000 15 -22.2212 2.00000 16 -22.0960 2.00000 17 -22.0793 2.00000 18 -21.9462 2.00000 19 -21.9228 2.00000 20 -21.8836 2.00000 21 -21.8815 2.00000 22 -21.8584 2.00000 23 -21.7916 2.00000 24 -21.7341 2.00000 25 -21.5053 2.00000 26 -20.2628 2.00000 27 -19.9433 2.00000 28 -19.8804 2.00000 29 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-13.4942 2.00000 80 -13.3908 2.00000 81 -13.0341 2.00000 82 -12.9168 2.00000 83 -12.8791 2.00000 84 -12.7823 2.00000 85 -12.6559 2.00000 86 -12.5495 2.00000 87 -12.5382 2.00000 88 -12.5071 2.00000 89 -12.4412 2.00000 90 -12.2828 2.00000 91 -12.1642 2.00000 92 -11.9929 2.00000 93 -11.9627 2.00000 94 -11.7262 2.00000 95 -11.6941 2.00000 96 -11.6115 2.00000 97 -11.4618 2.00000 98 -11.4463 2.00000 99 -11.3282 2.00000 100 -11.2056 2.00000 101 -11.1534 2.00000 102 -11.0727 2.00000 103 -11.0395 2.00000 104 -10.9895 2.00000 105 -10.9652 2.00000 106 -10.8882 2.00000 107 -10.8299 2.00000 108 -10.6869 2.00000 109 -10.6507 2.00000 110 -10.5715 2.00000 111 -10.5469 2.00000 112 -10.5224 2.00000 113 -10.4188 2.00000 114 -10.3693 2.00000 115 -10.3278 2.00000 116 -10.2677 2.00000 117 -10.2628 2.00000 118 -10.2034 2.00000 119 -10.1816 2.00000 120 -10.0958 2.00000 121 -10.0574 2.00000 122 -9.9993 2.00000 123 -9.9210 2.00000 124 -9.8013 2.00000 125 -9.7075 2.00000 126 -9.5705 2.00000 127 -9.4746 2.00000 128 -9.4161 2.00000 129 -9.3312 2.00000 130 -9.2181 2.00000 131 -9.1713 2.00000 132 -9.1095 2.00000 133 -9.0915 2.00000 134 -9.0368 2.00000 135 -8.9494 2.00000 136 -8.8609 2.00000 137 -8.8116 2.00000 138 -8.7990 2.00000 139 -8.7853 2.00000 140 -8.7058 2.00000 141 -8.6933 2.00000 142 -8.4652 2.00000 143 -8.3986 2.00000 144 -8.3461 2.00000 145 -8.2786 2.00000 146 -8.1364 2.00000 147 -8.0984 2.00000 148 -8.0764 2.00000 149 -8.0087 2.00000 150 -7.8965 2.00000 151 -7.8556 2.00000 152 -7.8385 2.00000 153 -7.7883 2.00000 154 -7.7755 2.00000 155 -7.6988 2.00000 156 -7.6580 2.00000 157 -7.6141 2.00000 158 -7.5685 2.00000 159 -7.5203 2.00000 160 -7.4157 2.00000 161 -7.3874 2.00000 162 -7.3425 2.00000 163 -7.2958 2.00000 164 -7.2145 2.00000 165 -7.1942 2.00000 166 -7.1621 2.00000 167 -7.1369 2.00000 168 -7.1197 2.00000 169 -7.1124 2.00000 170 -7.0989 2.00000 171 -7.0513 2.00000 172 -7.0298 2.00000 173 -7.0194 2.00000 174 -6.9871 2.00000 175 -6.9609 2.00000 176 -6.9360 2.00000 177 -6.9025 2.00000 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0.020127 -0.016951 0.014788 1.24527 11.84804 0.10723 0.000973 0.014999 0.047670 1.80921 12.53587 2.43327 -0.016587 -0.005449 -0.020834 11.07807 13.06612 3.26194 -0.017908 -0.008541 -0.024595 10.51708 12.27834 0.98379 0.026479 0.009387 0.024085 1.47506 1.83525 7.64665 -0.030975 -0.028146 -0.000704 10.92543 12.22349 7.74574 0.037589 0.029538 -0.004391 9.80948 1.11630 12.00200 -0.005811 0.007288 0.036911 9.16412 1.89131 0.71397 0.018033 -0.007521 -0.027386 13.28494 2.68058 1.64802 0.003385 -0.016512 -0.038341 0.48587 1.85733 12.95133 -0.024410 0.006020 0.017784 8.97076 4.06724 1.19719 -0.008743 0.002166 0.040164 7.05771 5.24443 2.24368 -0.002382 0.000390 0.038124 8.49873 4.13949 6.14885 0.000714 -0.001582 -0.043253 10.39639 2.90328 5.09353 -0.008095 0.009639 -0.047218 7.26550 9.10253 7.25660 -0.019031 -0.012022 -0.001153 3.14838 6.15407 7.20335 0.021765 0.017668 0.000441 1.12496 10.14415 9.33513 0.000220 0.002352 0.003436 13.43118 12.13607 9.98652 0.013835 0.004125 -0.001531 3.59087 0.32687 11.59693 -0.001483 -0.009677 -0.006994 4.76012 11.68085 11.08783 -0.007664 -0.010930 -0.008455 13.23039 3.36594 11.26689 -0.024013 0.028534 0.038866 11.51173 3.42739 9.46820 0.012406 0.010259 -0.010521 1.17801 5.00736 6.96324 0.017620 -0.012952 0.009587 2.91156 4.40424 8.62283 -0.005135 -0.008075 0.011916 11.82539 7.28875 3.74375 -0.012368 -0.015995 0.057931 9.73946 8.42514 8.25160 0.012386 0.016562 -0.062286 7.80240 10.64659 2.46203 0.009881 0.010569 0.028649 6.37468 12.53997 1.74121 0.024602 0.006588 0.029048 7.85390 1.43002 5.02741 -0.012074 -0.004479 -0.025812 9.29184 13.00011 5.75542 -0.018590 -0.005444 -0.019943 4.00617 2.70317 3.04603 -0.004285 0.008351 -0.038756 2.83341 3.44870 0.96479 0.027076 -0.008263 -0.000133 5.88063 1.54217 12.11716 0.006002 -0.001666 0.043956 7.07034 0.86450 0.62675 -0.016558 0.008562 0.007348 11.27936 6.63248 10.39548 0.001541 -0.018425 -0.006842 3.76165 2.87558 12.26589 -0.004170 -0.006126 0.058199 ----------------------------------------------------------------------------------- total drift: -0.045324 -0.046551 0.043330 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5984044647 eV energy without entropy= -1428.6480883950 energy(sigma->0) = -1428.61496577 d Force = 0.1859661E-02[-0.453E-05, 0.372E-02] d Energy = 0.1831493E-02 0.282E-04 d Force = 0.1147796E+02[ 0.115E+02, 0.115E+02] d Ewald = 0.1147796E+02 0.138E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.7217451E-02 (-0.3521689E+00) number of electron 692.0000025 magnetization augmentation part 29.5158455 magnetization free energy = -0.142859118748E+04 energy without entropy= -0.142864148482E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.6551551E-02 (-0.9659086E-02) number of electron 692.0000025 magnetization augmentation part 29.5132131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9422 0.9422 free energy = -0.142859773903E+04 energy without entropy= -0.142864800333E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1033488E-02 (-0.3167549E-03) number of electron 692.0000025 magnetization augmentation part 29.5173720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 0.9817 1.7874 free energy = -0.142859670554E+04 energy without entropy= -0.142864689099E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.1415652E-03 (-0.2016998E-03) number of electron 692.0000025 magnetization augmentation part 29.5182055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 2.1837 0.9606 0.9606 free energy = -0.142859656398E+04 energy without entropy= -0.142864659664E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1516564E-05 (-0.2963605E-04) number of electron 692.0000025 magnetization augmentation part 29.5163141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 2.3443 1.0744 1.0744 0.8883 free energy = -0.142859656549E+04 energy without entropy= -0.142864666781E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.1085587E-05 (-0.5803590E-05) number of electron 692.0000025 magnetization augmentation part 29.5163141 magnetization free energy = -0.142859656441E+04 energy without entropy= -0.142864668737E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1534 2 -55.2378 3 -55.2570 4 -57.1783 5 -55.1022 6 -55.3053 7 -55.3201 8 -55.2044 9 -57.2485 10 -57.2638 11 -55.3673 12 -54.4428 13 -54.3246 14 -55.8735 15 -54.3787 16 -54.4959 17 -55.6917 18 -54.2655 19 -54.3685 20 -55.4152 21 -54.4228 22 -54.2615 23 -57.4284 24 -55.5424 25 -55.5385 26 -57.4759 27 -55.4418 28 -55.5490 29 -55.5132 30 -55.3619 31 -57.4114 32 -57.4590 33 -55.3394 34 -54.1392 35 -54.0898 36 -55.4577 37 -53.9033 38 -54.1615 39 -55.5933 40 -54.1636 41 -54.3339 42 -55.2891 43 -54.2867 44 -54.1460 45 -57.3238 46 -55.3551 47 -55.4365 48 -57.3231 49 -55.3016 50 -55.5048 51 -55.2783 52 -55.2212 53 -56.9635 54 -57.5183 55 -55.3997 56 -54.2288 57 -54.3117 58 -55.7186 59 -54.1996 60 -54.2984 61 -55.9956 62 -54.3882 63 -54.5681 64 -55.4162 65 -54.6742 66 -54.5209 67 -57.2353 68 -55.4091 69 -55.4102 70 -57.2950 71 -55.2491 72 -55.3544 73 -55.3998 74 -55.3296 75 -57.3350 76 -57.1864 77 -55.3194 78 -54.1780 79 -54.2312 80 -55.7594 81 -54.1483 82 -54.2015 83 -56.4510 84 -55.0464 85 -55.0418 86 -56.0570 87 -55.1922 88 -54.6317 89 -57.8672 90 -55.5959 91 -55.6022 92 -57.7214 93 -55.4088 94 -55.4326 95 -55.4181 96 -55.3980 97 -57.3468 98 -57.3008 99 -55.4647 100 -54.5574 101 -54.4445 102 -55.8867 103 -54.3321 104 -54.5329 105 -55.4947 106 -53.8181 107 -53.8787 108 -53.6824 109 -54.0046 110 -54.0727 111 -70.2830 112 -70.6203 113 -70.9090 114 -70.8756 115 -70.6909 116 -70.5604 117 -70.6018 118 -70.6982 119 -71.1874 120 -70.7959 121 -77.2510 122 -75.8468 123 -75.8226 124 -75.9512 125 -75.9981 126 -76.8789 127 -76.1028 128 -76.1990 129 -76.1550 130 -76.1658 131 -77.3032 132 -76.0948 133 -75.9593 134 -75.5392 135 -75.7449 136 -77.1935 137 -75.8687 138 -76.0261 139 -76.0185 140 -75.8916 141 -77.1573 142 -76.6872 143 -76.4565 144 -76.0702 145 -76.0142 146 -37.9564 147 -38.1136 148 -37.6279 149 -37.6590 150 -37.7597 151 -37.7845 152 -37.4872 153 -37.5209 154 -37.7528 155 -37.6604 156 -38.4203 157 -38.2240 158 -37.2989 159 -37.4302 160 -36.9733 161 -37.2933 162 -37.3568 163 -37.4496 164 -37.5972 165 -37.4766 166 -38.3039 167 -38.1274 168 -37.2714 169 -37.7505 170 -37.4293 171 -37.4608 172 -37.6205 173 -37.7455 174 -38.0295 175 -37.8854 176 -38.1931 177 -38.2795 178 -37.2729 179 -37.6861 180 -37.3806 181 -37.2122 182 -37.8832 183 -38.1353 184 -38.1990 185 -37.7780 186 -38.3341 187 -38.3645 188 -37.7237 189 -37.7556 190 -37.6214 191 -37.8214 192 -36.9174 193 -37.0991 194 -37.3549 195 -37.6262 196 -39.8571 197 -36.8473 E-fermi : -0.4185 XC(G=0): -7.3478 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0057 2.00000 2 -22.6662 2.00000 3 -22.6432 2.00000 4 -22.6353 2.00000 5 -22.6031 2.00000 6 -22.5920 2.00000 7 -22.5827 2.00000 8 -22.5751 2.00000 9 -22.5005 2.00000 10 -22.4511 2.00000 11 -22.4071 2.00000 12 -22.4015 2.00000 13 -22.3538 2.00000 14 -22.2961 2.00000 15 -22.2408 2.00000 16 -22.1221 2.00000 17 -22.1082 2.00000 18 -22.0468 2.00000 19 -21.9521 2.00000 20 -21.9073 2.00000 21 -21.8882 2.00000 22 -21.8794 2.00000 23 -21.7950 2.00000 24 -21.7572 2.00000 25 -21.4643 2.00000 26 -20.2745 2.00000 27 -19.9484 2.00000 28 -19.8886 2.00000 29 -19.8869 2.00000 30 -19.7402 2.00000 31 -19.7179 2.00000 32 -19.6970 2.00000 33 -19.6882 2.00000 34 -19.6428 2.00000 35 -19.3893 2.00000 36 -18.1667 2.00000 37 -18.1033 2.00000 38 -17.9492 2.00000 39 -17.9284 2.00000 40 -17.7412 2.00000 41 -17.2871 2.00000 42 -17.1313 2.00000 43 -17.1155 2.00000 44 -16.9847 2.00000 45 -16.9087 2.00000 46 -16.8440 2.00000 47 -16.7639 2.00000 48 -16.6909 2.00000 49 -16.5959 2.00000 50 -16.4334 2.00000 51 -16.0231 2.00000 52 -15.9561 2.00000 53 -15.8614 2.00000 54 -15.7528 2.00000 55 -15.6211 2.00000 56 -15.3525 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-7.7044 2.00000 156 -7.6654 2.00000 157 -7.6193 2.00000 158 -7.5735 2.00000 159 -7.5247 2.00000 160 -7.4231 2.00000 161 -7.3922 2.00000 162 -7.3462 2.00000 163 -7.2999 2.00000 164 -7.2185 2.00000 165 -7.1977 2.00000 166 -7.1631 2.00000 167 -7.1396 2.00000 168 -7.1258 2.00000 169 -7.1144 2.00000 170 -7.0970 2.00000 171 -7.0577 2.00000 172 -7.0368 2.00000 173 -7.0212 2.00000 174 -6.9965 2.00000 175 -6.9657 2.00000 176 -6.9400 2.00000 177 -6.9091 2.00000 178 -6.8848 2.00000 179 -6.8551 2.00000 180 -6.8176 2.00000 181 -6.8114 2.00000 182 -6.7956 2.00000 183 -6.7506 2.00000 184 -6.7380 2.00000 185 -6.6951 2.00000 186 -6.6913 2.00000 187 -6.6631 2.00000 188 -6.6410 2.00000 189 -6.5927 2.00000 190 -6.5695 2.00000 191 -6.5277 2.00000 192 -6.4836 2.00000 193 -6.4607 2.00000 194 -6.4441 2.00000 195 -6.4014 2.00000 196 -6.3857 2.00000 197 -6.3801 2.00000 198 -6.3593 2.00000 199 -6.3383 2.00000 200 -6.2964 2.00000 201 -6.2730 2.00000 202 -6.2327 2.00000 203 -6.1987 2.00000 204 -6.1878 2.00000 205 -6.1506 2.00000 206 -6.1299 2.00000 207 -6.1062 2.00000 208 -6.0967 2.00000 209 -6.0515 2.00000 210 -6.0273 2.00000 211 -6.0072 2.00000 212 -5.9953 2.00000 213 -5.9550 2.00000 214 -5.9459 2.00000 215 -5.9189 2.00000 216 -5.9066 2.00000 217 -5.8941 2.00000 218 -5.8740 2.00000 219 -5.8508 2.00000 220 -5.8314 2.00000 221 -5.8022 2.00000 222 -5.7723 2.00000 223 -5.7582 2.00000 224 -5.7168 2.00000 225 -5.6971 2.00000 226 -5.6841 2.00000 227 -5.6418 2.00000 228 -5.6179 2.00000 229 -5.5809 2.00000 230 -5.5585 2.00000 231 -5.5346 2.00000 232 -5.5288 2.00000 233 -5.5213 2.00000 234 -5.4628 2.00000 235 -5.4533 2.00000 236 -5.4089 2.00000 237 -5.3876 2.00000 238 -5.3634 2.00000 239 -5.3335 2.00000 240 -5.3108 2.00000 241 -5.2897 2.00000 242 -5.2578 2.00000 243 -5.2529 2.00000 244 -5.2137 2.00000 245 -5.2036 2.00000 246 -5.1850 2.00000 247 -5.1185 2.00000 248 -5.1061 2.00000 249 -5.0954 2.00000 250 -5.0783 2.00000 251 -5.0580 2.00000 252 -5.0140 2.00000 253 -4.9799 2.00000 254 -4.9665 2.00000 255 -4.9377 2.00000 256 -4.9229 2.00000 257 -4.8563 2.00000 258 -4.8467 2.00000 259 -4.8219 2.00000 260 -4.7832 2.00000 261 -4.7676 2.00000 262 -4.7437 2.00000 263 -4.6977 2.00000 264 -4.6438 2.00000 265 -4.6363 2.00000 266 -4.5679 2.00000 267 -4.4912 2.00000 268 -4.3982 2.00000 269 -4.3532 2.00000 270 -4.3215 2.00000 271 -4.2952 2.00000 272 -4.1484 2.00000 273 -4.1425 2.00000 274 -4.1165 2.00000 275 -4.0849 2.00000 276 -3.9947 2.00000 277 -3.9886 2.00000 278 -3.8615 2.00000 279 -3.8098 2.00000 280 -3.7239 2.00000 281 -3.6089 2.00000 282 -3.5579 2.00000 283 -3.4549 2.00000 284 -3.4484 2.00000 285 -3.4376 2.00000 286 -3.4132 2.00000 287 -3.2829 2.00000 288 -3.1345 2.00000 289 -3.0614 2.00000 290 -2.9897 2.00000 291 -2.9290 2.00000 292 -2.8983 2.00000 293 -2.8731 2.00000 294 -2.8682 2.00000 295 -2.8473 2.00000 296 -2.8113 2.00000 297 -2.7831 2.00000 298 -2.7590 2.00000 299 -2.7451 2.00000 300 -2.6843 2.00000 301 -2.6291 2.00000 302 -2.6238 2.00000 303 -2.6003 2.00000 304 -2.5569 2.00000 305 -2.5164 2.00000 306 -2.4949 2.00000 307 -2.4774 2.00000 308 -2.3954 2.00000 309 -2.3817 2.00000 310 -2.3740 2.00000 311 -2.3589 2.00000 312 -2.3256 2.00000 313 -2.2966 2.00000 314 -2.2940 2.00000 315 -2.2369 2.00000 316 -2.2231 2.00000 317 -2.1935 2.00000 318 -2.0810 2.00000 319 -1.9933 2.00000 320 -1.9400 2.00000 321 -1.8939 2.00000 322 -1.8614 2.00000 323 -1.8487 2.00000 324 -1.8178 2.00000 325 -1.8059 2.00000 326 -1.7902 2.00000 327 -1.7742 2.00000 328 -1.7451 2.00000 329 -1.6883 2.00000 330 -1.6484 2.00000 331 -1.6416 2.00000 332 -1.5680 2.00000 333 -1.5541 2.00000 334 -1.5153 2.00000 335 -1.5054 2.00000 336 -1.4713 2.00000 337 -1.4622 2.00000 338 -1.4172 2.00000 339 -1.3996 2.00000 340 -1.3144 2.00000 341 -1.2212 2.00000 342 -0.8997 2.00349 343 -0.7311 2.04958 344 -0.6614 2.07088 345 -0.5731 1.96542 346 -0.5560 1.91063 347 0.5164 -0.00000 348 0.5970 -0.00000 349 0.7934 -0.00000 350 0.8552 -0.00000 351 1.0351 -0.00000 352 1.1410 -0.00000 353 1.6105 -0.00000 354 1.6219 -0.00000 355 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0.00000 406 5.2459 0.00000 407 5.3709 0.00000 408 5.4156 0.00000 409 5.4658 0.00000 410 5.5319 0.00000 411 5.6026 0.00000 412 5.6654 0.00000 413 5.7025 0.00000 414 5.7947 0.00000 415 5.8730 0.00000 416 5.9409 0.00000 417 5.9806 0.00000 418 6.0737 0.00000 419 6.1467 0.00000 420 6.1706 0.00000 421 6.2179 0.00000 422 6.2754 0.00000 423 6.3228 0.00000 424 6.3567 0.00000 425 6.3617 0.00000 426 6.4298 0.00000 427 6.5076 0.00000 428 6.5603 0.00000 429 6.5926 0.00000 430 6.6677 0.00000 431 6.7003 0.00000 432 6.7128 0.00000 433 6.7301 0.00000 434 6.7758 0.00000 435 6.7898 0.00000 436 6.8463 0.00000 437 6.8765 0.00000 438 6.9133 0.00000 439 6.9290 0.00000 440 6.9890 0.00000 441 6.9986 0.00000 442 7.0275 0.00000 443 7.0649 0.00000 444 7.1282 0.00000 445 7.1391 0.00000 446 7.1700 0.00000 447 7.1902 0.00000 448 7.2179 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 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.144 -4.369 -0.454 -0.030 -0.319 -0.106 -0.003 -0.071 -4.369 2.239 0.287 0.051 0.244 0.067 0.003 0.046 -0.454 0.287 1.887 -0.201 0.249 0.204 -0.039 0.035 -0.030 0.051 -0.201 1.400 0.207 -0.039 0.119 0.027 -0.319 0.244 0.249 0.207 1.529 0.035 0.027 0.131 -0.106 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006 -0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003 -0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3792.32373 114.46183 -2940.48241 -206.66471 2255.76084 1128.59015 Hartree 6016.30007 9683.59172 6540.50192 -327.49148 1152.82885 216.94282 E(xc) -2772.53471 -2774.39951 -2772.01463 0.99488 5.79313 4.88783 Local -10853.89203-18520.27621-12287.89339 560.63935 -3338.29171 -1266.60808 n-local -1260.31395 -1258.97204 -1257.89664 -8.15197 0.19698 -5.03346 augment 137.15008 139.41905 140.89119 -0.35917 2.29744 0.25058 Kinetic 11611.75915 11704.74542 11658.42942 -17.22681 -81.90429 -75.47133 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.0407468 -15.6153581 -22.6501587 1.7400856 -3.3187586 3.5585032 in kB -11.7658890 -10.1840889 -14.7720744 1.1348562 -2.1644417 2.3207994 external PRESSURE = -12.2406841 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.485E+02 -.133E+02 -.765E+02 0.520E+02 0.144E+02 0.788E+02 -.354E+01 -.113E+01 -.226E+01 0.568E-03 0.782E-03 0.111E-02 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0.08807 7.74554 0.023828 -0.001078 0.008644 3.60911 1.72407 8.53835 0.003234 -0.007548 0.001633 2.58098 13.14998 7.53263 -0.013256 0.003623 0.000526 5.37346 6.19318 9.74016 -0.013030 0.027785 -0.010565 8.93409 3.30028 11.91465 0.001706 -0.022178 0.000002 10.28667 7.69824 0.77590 -0.002676 -0.016375 0.012732 12.02799 9.43356 0.84630 0.010461 -0.004518 0.023799 10.14714 11.48134 11.10154 0.009814 0.013693 -0.010117 8.40930 9.73796 10.99741 0.009725 0.000812 -0.009191 1.24442 11.84935 0.11112 0.025573 -0.002559 0.003690 1.80796 12.53549 2.43165 0.063150 0.000955 0.025395 11.07856 13.06498 3.25878 -0.048752 0.012317 0.036997 10.51905 12.27896 0.98547 -0.064591 0.001604 -0.010892 1.47356 1.83390 7.64667 0.047780 0.030744 -0.004601 10.92747 12.22508 7.74554 -0.026406 -0.019758 -0.003386 9.80998 1.11723 12.00521 -0.039148 -0.018795 -0.023885 9.16531 1.89080 0.71214 -0.069921 -0.006383 0.005997 13.28435 2.67912 1.64466 0.017621 -0.000409 0.001041 0.48461 1.85768 12.95251 0.065526 -0.001350 -0.017637 8.97013 4.06709 1.20317 -0.017738 0.008531 0.001216 7.05862 5.24361 2.24723 -0.054370 0.042271 -0.042929 8.49884 4.13938 6.14258 0.011410 -0.007803 -0.011477 10.39521 2.90436 5.08978 0.044264 -0.028135 0.023229 7.26439 9.10180 7.25655 0.036280 0.027360 -0.002632 3.14928 6.15495 7.20345 -0.023480 -0.015354 -0.002171 1.12541 10.14489 9.33565 -0.004904 -0.006542 -0.002174 13.43161 12.13652 9.98638 -0.006146 -0.003351 -0.006343 3.59039 0.32591 11.59621 -0.001378 -0.012261 -0.008274 4.75951 11.68013 11.08730 0.013676 -0.006857 -0.000098 13.23034 3.36631 11.26457 0.001737 0.007839 -0.012617 11.51305 3.42799 9.46745 -0.067668 -0.005065 0.010981 1.17801 5.00509 6.96677 0.012452 0.007016 -0.023446 2.91064 4.40363 8.62342 0.080079 0.013018 -0.003959 11.82354 7.28845 3.74923 0.019247 -0.029354 -0.020947 9.74121 8.42543 8.24609 -0.016192 0.023740 0.002991 7.80307 10.64802 2.46433 -0.001531 -0.035481 -0.009601 6.37740 12.54076 1.74477 0.011565 -0.010337 0.001074 7.85305 1.42913 5.02528 -0.003099 0.044385 0.016011 9.28956 12.99934 5.75233 -0.010006 0.006879 0.000321 4.00684 2.70309 3.04077 -0.002793 0.007444 0.027447 2.83520 3.44813 0.96469 -0.084628 0.062018 0.015562 5.88004 1.54268 12.12266 0.006700 -0.002587 -0.006513 7.06898 0.86524 0.62723 0.081744 -0.051288 -0.003788 11.28098 6.63175 10.39638 0.028229 -0.001864 0.009950 3.76210 2.87473 12.27131 -0.022274 0.005521 -0.027245 ----------------------------------------------------------------------------------- total drift: -0.023038 -0.042635 0.049651 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5965644085 eV energy without entropy= -1428.6466873675 energy(sigma->0) = -1428.61327206 d Force =-0.2049445E-02[-0.287E-01, 0.246E-01] d Energy =-0.1840056E-02-0.209E-03 d Force =-0.3949622E+02[-0.396E+02,-0.394E+02] d Ewald =-0.3949610E+02-0.127E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.001840 1 .order 0.002049 -0.024584 0.028683 (g-gl).g = 0.422E-01 g.g = 0.426E-01 gl.gl = 0.480E-01 g(Force) = 0.426E-01 g(Stress)= 0.000E+00 ortho = 0.207E-04 gamma = 0.87937 trial = 0.57727 opt step = 0.26981 (harmonic = 0.26642) maximal distance =0.00478604 next E = -1428.604171 (d E = -0.00577) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.6105961E-02 (-0.9967413E-01) number of electron 692.0000026 magnetization augmentation part 29.4975032 magnetization free energy = -0.142860267145E+04 energy without entropy= -0.142865256413E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.1828900E-02 (-0.2779504E-02) number of electron 692.0000026 magnetization augmentation part 29.4993232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9257 0.9257 free energy = -0.142860450036E+04 energy without entropy= -0.142865439955E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.3019146E-03 (-0.8993327E-04) number of electron 692.0000026 magnetization augmentation part 29.4968976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 0.9811 1.7676 free energy = -0.142860419844E+04 energy without entropy= -0.142865416056E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.4093767E-04 (-0.5993995E-04) number of electron 692.0000026 magnetization augmentation part 29.4962755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 2.1726 0.9564 0.9564 free energy = -0.142860415750E+04 energy without entropy= -0.142865421627E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 5) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1069318E-05 (-0.8675848E-05) number of electron 692.0000026 magnetization augmentation part 29.4962755 magnetization free energy = -0.142860415857E+04 energy without entropy= -0.142865420606E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1541 2 -55.2411 3 -55.2616 4 -57.1798 5 -55.1056 6 -55.3095 7 -55.3247 8 -55.2078 9 -57.2467 10 -57.2663 11 -55.3653 12 -54.4437 13 -54.3241 14 -55.8745 15 -54.3780 16 -54.4945 17 -55.6925 18 -54.2681 19 -54.3701 20 -55.4174 21 -54.4245 22 -54.2632 23 -57.4305 24 -55.5455 25 -55.5425 26 -57.4776 27 -55.4446 28 -55.5513 29 -55.5164 30 -55.3651 31 -57.4109 32 -57.4596 33 -55.3424 34 -54.1429 35 -54.0944 36 -55.4575 37 -53.9068 38 -54.1654 39 -55.5939 40 -54.1626 41 -54.3327 42 -55.2880 43 -54.2874 44 -54.1449 45 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.131 -4.361 -0.453 -0.029 -0.318 -0.106 -0.003 -0.070 -4.361 2.235 0.286 0.051 0.243 0.067 0.003 0.046 -0.453 0.286 1.885 -0.201 0.248 0.204 -0.039 0.035 -0.029 0.051 -0.201 1.399 0.207 -0.039 0.119 0.027 -0.318 0.243 0.248 0.207 1.528 0.035 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.3853762 -17.1857346 -25.1964261 2.0133671 -3.1123689 3.7550482 in kB -13.2950191 -11.2082636 -16.4327095 1.3130861 -2.0298377 2.4489829 external PRESSURE = -13.6453307 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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12.27861 0.025875 -0.006987 -0.047866 10.57583 1.48790 12.68178 0.012360 -0.006087 -0.017275 10.21179 1.93042 0.41612 0.008162 -0.008223 -0.034174 11.18201 2.39431 1.30630 -0.024072 0.005946 -0.015048 12.52639 2.36197 0.92862 0.006823 -0.014688 -0.041836 12.89824 1.89426 13.20703 -0.014772 -0.007339 -0.022293 9.78867 3.38467 3.07854 0.034172 -0.031040 -0.007770 8.83987 4.03001 2.27902 0.001713 0.000959 -0.027485 7.77355 4.71101 2.87204 -0.012961 0.014326 0.038870 7.64394 4.75388 4.25968 -0.040179 0.037012 -0.004016 8.58825 4.09218 5.05737 0.003878 0.005296 -0.003292 9.64902 3.40731 4.47632 0.023477 -0.011632 -0.053012 5.40913 5.37853 5.43447 0.014762 0.013518 0.001518 5.13550 6.51916 6.38677 -0.018950 -0.015310 0.008521 6.24497 7.37281 6.37675 -0.000778 0.005061 0.006910 7.18612 6.88515 5.34320 0.009394 -0.005107 -0.010147 6.39111 8.45134 7.24804 0.000492 -0.005385 -0.004668 5.32377 8.65920 8.11154 0.015373 -0.003509 -0.021340 4.16938 7.87489 8.07146 -0.018304 -0.017615 -0.012592 4.04414 6.77232 7.22087 0.002981 0.003269 -0.003020 3.16762 8.49889 8.98574 0.000188 0.000778 -0.007986 5.12673 9.75736 9.09041 -0.014049 0.006065 0.003374 3.06407 10.78895 10.06623 0.001580 -0.008334 -0.014497 1.69988 10.94450 9.79489 0.012474 -0.013436 -0.003786 1.03012 12.11316 10.14777 0.001891 0.002531 0.001957 1.73298 13.19307 10.69011 -0.015338 -0.011379 -0.021201 3.06234 12.99545 11.07901 -0.003875 -0.006944 -0.006610 3.72048 11.79819 10.79344 -0.001116 -0.007763 -0.007572 1.49089 3.64867 10.10269 0.035674 -0.008890 0.052956 0.09151 3.07101 10.25597 0.021198 -0.043343 -0.072628 12.56831 3.59618 9.26437 0.001289 0.021050 -0.029882 12.96658 4.30696 8.18216 -0.014308 -0.006850 0.024736 0.90576 4.53034 7.90718 -0.034999 0.000421 -0.002633 1.85959 4.18925 8.80363 -0.019389 -0.004152 -0.031756 11.07957 5.87210 7.96296 -0.008423 0.030384 0.045049 10.87056 6.99842 7.04579 0.019444 -0.028662 -0.007347 11.51461 6.71146 5.83378 0.022921 -0.021285 -0.012140 12.30318 5.46755 6.02426 -0.014787 0.004194 0.022142 11.39148 7.53552 4.71661 0.003200 -0.011743 -0.007705 10.63320 8.68179 4.92913 -0.017121 0.023966 0.003657 10.11126 9.01569 6.18028 -0.012670 0.007509 0.024595 10.18886 8.18222 7.28466 -0.012713 -0.002942 0.017296 9.33554 10.26404 6.05315 -0.002038 -0.014197 0.028144 10.09957 9.66634 3.94959 0.008466 -0.024988 0.041542 8.61541 11.69532 4.16759 -0.006699 -0.019323 -0.008337 7.82359 11.58393 3.01933 0.006948 -0.013322 0.017613 7.02974 12.65444 2.60716 -0.002122 -0.004890 -0.012362 7.03026 0.37007 3.35442 -0.004717 0.027731 -0.017506 7.86726 0.49494 4.47013 -0.029858 0.018017 -0.026376 8.66103 12.90555 4.87097 -0.012722 0.013399 0.010895 5.58293 1.72927 1.94970 0.034036 -0.036763 -0.018131 4.39465 2.45696 2.05396 -0.011381 0.007727 0.008574 3.75371 2.86782 0.88791 0.012470 -0.005203 -0.000349 4.27905 2.54956 13.16958 -0.032288 0.017038 0.005667 5.46287 1.81808 13.08898 0.022567 -0.016825 0.004782 6.13386 1.41477 0.70498 -0.005423 -0.003721 -0.002555 12.06322 6.88328 11.00819 0.011414 0.013020 0.002394 3.39296 8.49348 1.84793 -0.029846 0.021872 -0.001767 6.18815 2.14897 8.87910 -0.015937 0.009143 -0.006838 8.40149 7.44183 12.42249 -0.003487 0.005203 -0.009414 13.38609 13.01579 4.41779 -0.001495 0.026094 -0.003199 12.28245 1.05381 10.95562 -0.004245 0.025473 0.000464 6.71871 5.63291 4.92088 0.000483 0.004900 0.013311 3.76943 9.66530 9.52609 -0.014424 0.002898 -0.013210 12.04802 5.03550 7.37253 0.004517 0.020894 -0.021386 9.30907 10.57783 4.69122 0.011699 -0.021299 -0.016804 3.78607 11.09451 6.74278 -0.006874 0.038893 0.044177 12.17510 4.87116 12.17244 -0.009754 -0.036289 0.005232 12.53317 8.98305 10.12751 0.015641 0.002363 0.010615 3.09651 6.24328 2.44805 -0.008078 -0.022205 0.004895 3.32348 10.49017 0.60896 0.012317 0.024636 0.009067 12.25517 11.47862 12.71372 -0.018967 -0.019917 -0.043815 7.76285 1.04792 10.23158 0.012591 -0.030156 0.019203 4.80132 3.82525 8.02055 -0.002404 0.022246 -0.001238 9.75607 5.74410 13.34353 -0.001972 -0.017931 0.004202 6.48656 8.41956 11.45870 -0.009518 0.019356 -0.012947 10.93428 2.76743 2.62150 -0.019579 0.009482 0.031611 11.94779 11.28607 5.07589 -0.019533 -0.006843 0.012449 1.50188 1.27186 4.60380 0.016254 0.011326 0.020881 10.35086 13.31404 10.36182 -0.003632 -0.005748 -0.009938 2.25331 3.72056 11.07389 0.002924 -0.003947 -0.035451 1.23144 1.01166 10.89161 0.014195 0.018029 -0.008776 4.71012 4.43024 5.14487 -0.022808 -0.006688 0.009159 8.18020 7.44355 4.89987 -0.009456 0.016298 0.017281 2.02882 8.09927 9.19920 0.009549 -0.009974 -0.004106 5.93813 10.59663 9.43438 0.015911 -0.001373 -0.015697 6.20105 1.44075 3.15372 0.032976 0.005504 0.046593 10.52869 5.66857 9.04352 -0.007977 0.012459 0.018683 13.05279 4.90617 5.24632 0.047672 -0.044301 -0.028121 8.78178 10.88075 6.95917 -0.038739 0.047958 0.039502 10.24119 9.68519 2.74277 0.022524 -0.011185 -0.094068 1.35102 9.91218 11.97920 0.020315 -0.006999 0.020222 1.04108 5.26914 0.46695 -0.013494 0.000338 -0.010057 5.22582 10.36246 2.43040 0.005524 0.015441 0.011466 5.38410 11.62301 4.56666 0.021160 0.012428 0.001015 2.21995 9.20970 6.21424 0.001379 -0.011173 -0.017853 2.07381 7.93778 4.07994 -0.019441 -0.011652 -0.002054 6.49654 11.56787 6.73508 0.005421 0.010552 0.000871 7.51898 0.08810 7.74531 0.012661 -0.001304 0.007825 3.60905 1.72450 8.53848 -0.000210 -0.006085 0.001208 2.58086 13.14974 7.53257 -0.004722 0.005976 0.000978 5.37247 6.19307 9.73950 0.004802 0.019205 0.002739 8.93514 3.30019 11.91532 -0.014545 -0.011993 -0.010766 10.28729 7.69732 0.77718 -0.009768 -0.005115 -0.002725 12.02899 9.43296 0.84764 0.000306 0.005129 0.004304 10.14631 11.48228 11.10045 0.016507 0.000188 0.005400 8.40815 9.73869 10.99636 0.015397 -0.008681 0.003680 1.24487 11.84865 0.10905 0.012361 0.006784 0.026992 1.80863 12.53569 2.43251 0.020564 -0.002477 0.000805 11.07830 13.06559 3.26046 -0.032161 0.001171 0.004138 10.51800 12.27863 0.98458 -0.015879 0.005759 0.007754 1.47436 1.83462 7.64666 0.005704 -0.000751 -0.002465 10.92638 12.22423 7.74565 0.007831 0.006594 -0.003917 9.80971 1.11674 12.00350 -0.021350 -0.004917 0.008395 9.16468 1.89107 0.71311 -0.022911 -0.006931 -0.011735 13.28466 2.67990 1.64645 0.010159 -0.008855 -0.019743 0.48528 1.85750 12.95188 0.017524 0.002557 0.001005 8.97047 4.06717 1.19998 -0.012932 0.005204 0.022234 7.05813 5.24405 2.24534 -0.026334 0.019790 0.000401 8.49878 4.13944 6.14592 0.005733 -0.004444 -0.028939 10.39584 2.90378 5.09178 0.016074 -0.007786 -0.014546 7.26498 9.10219 7.25658 0.006729 0.006294 -0.001838 3.14880 6.15448 7.20340 0.000563 0.002210 -0.000741 1.12517 10.14450 9.33538 -0.002208 -0.001897 0.000731 13.43138 12.13628 9.98645 0.004341 0.000653 -0.003838 3.59065 0.32642 11.59659 -0.001353 -0.010734 -0.007627 4.75983 11.68051 11.08758 0.002442 -0.009050 -0.004594 13.23037 3.36612 11.26581 -0.011965 0.018965 0.014822 11.51235 3.42767 9.46785 -0.025034 0.003156 -0.000445 1.17801 5.00630 6.96489 0.015194 -0.003559 -0.005962 2.91113 4.40396 8.62310 0.034570 0.001744 0.004598 11.82453 7.28861 3.74631 0.002140 -0.022085 0.021536 9.74028 8.42528 8.24903 -0.000764 0.019802 -0.032182 7.80271 10.64726 2.46310 0.004579 -0.010854 0.010822 6.37595 12.54034 1.74288 0.018625 -0.001350 0.016097 7.85350 1.42960 5.02641 -0.007876 0.018183 -0.006345 9.29077 12.99975 5.75398 -0.014708 0.000265 -0.010576 4.00648 2.70313 3.04357 -0.003398 0.007914 -0.007997 2.83425 3.44843 0.96474 -0.024673 0.024324 0.007078 5.88035 1.54241 12.11973 0.006123 -0.001978 0.020615 7.06970 0.86484 0.62698 0.028796 -0.019105 0.002195 11.28011 6.63214 10.39590 0.013623 -0.010838 0.000652 3.76186 2.87518 12.26842 -0.012428 -0.000853 0.018605 ----------------------------------------------------------------------------------- total drift: -0.034628 -0.045992 0.048514 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6041585722 eV energy without entropy= -1428.6542060599 energy(sigma->0) = -1428.62084107 d Force = 0.7677582E-02[ 0.786E-04, 0.153E-01] d Energy = 0.7594164E-02 0.834E-04 d Force = 0.2106363E+02[ 0.210E+02, 0.211E+02] d Ewald = 0.2106361E+02 0.183E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1454093E-02 (-0.3697325E-01) number of electron 692.0000029 magnetization augmentation part 29.4983029 magnetization free energy = -0.142860561160E+04 energy without entropy= -0.142865569006E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.7068511E-03 (-0.9584337E-03) number of electron 692.0000029 magnetization augmentation part 29.4988840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9352 0.9352 free energy = -0.142860631845E+04 energy without entropy= -0.142865642744E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.7257988E-04 (-0.3876427E-04) number of electron 692.0000029 magnetization augmentation part 29.4993134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 1.0753 1.6414 free energy = -0.142860624587E+04 energy without entropy= -0.142865631546E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1999569E-04 (-0.1119837E-04) number of electron 692.0000029 magnetization augmentation part 29.4988540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 2.2564 0.9529 0.9529 free energy = -0.142860622587E+04 energy without entropy= -0.142865626015E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 5) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.3634414E-06 (-0.1972192E-05) number of electron 692.0000029 magnetization augmentation part 29.4988540 magnetization free energy = -0.142860622551E+04 energy without entropy= -0.142865626761E+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 -57.1561 2 -55.2421 3 -55.2621 4 -57.1805 5 -55.1048 6 -55.3095 7 -55.3245 8 -55.2069 9 -57.2492 10 -57.2668 11 -55.3668 12 -54.4437 13 -54.3259 14 -55.8745 15 -54.3793 16 -54.4947 17 -55.6898 18 -54.2650 19 -54.3681 20 -55.4153 21 -54.4222 22 -54.2598 23 -57.4314 24 -55.5456 25 -55.5422 26 -57.4775 27 -55.4444 28 -55.5517 29 -55.5167 30 -55.3646 31 -57.4125 32 -57.4587 33 -55.3398 34 -54.1396 35 -54.0901 36 -55.4562 37 -53.9025 38 -54.1618 39 -55.5963 40 -54.1662 41 -54.3350 42 -55.2914 43 -54.2894 44 -54.1488 45 -57.3287 46 -55.3556 47 -55.4369 48 -57.3223 49 -55.2997 50 -55.5050 51 -55.2783 52 -55.2202 53 -56.9654 54 -57.5163 55 -55.4017 56 -54.2302 57 -54.3143 58 -55.7207 59 -54.2017 60 -54.2986 61 -55.9974 62 -54.3931 63 -54.5723 64 -55.4209 65 -54.6799 66 -54.5247 67 -57.2333 68 -55.4074 69 -55.4085 70 -57.2969 71 -55.2467 72 -55.3528 73 -55.3978 74 -55.3269 75 -57.3364 76 -57.1867 77 -55.3220 78 -54.1803 79 -54.2334 80 -55.7601 81 -54.1503 82 -54.2032 83 -56.4581 84 -55.0429 85 -55.0390 86 -56.0544 87 -55.1890 88 -54.6285 89 -57.8744 90 -55.6067 91 -55.6140 92 -57.7213 93 -55.4213 94 -55.4486 95 -55.4311 96 -55.4095 97 -57.3572 98 -57.3010 99 -55.4685 100 -54.5593 101 -54.4466 102 -55.8854 103 -54.3330 104 -54.5371 105 -55.4941 106 -53.8198 107 -53.8784 108 -53.6855 109 -54.0078 110 -54.0756 111 -70.2852 112 -70.6243 113 -70.9160 114 -70.8804 115 -70.7024 116 -70.5679 117 -70.6074 118 -70.7024 119 -71.1914 120 -70.8121 121 -77.2583 122 -75.8459 123 -75.8216 124 -75.9477 125 -75.9973 126 -76.8827 127 -76.1002 128 -76.1954 129 -76.1521 130 -76.1587 131 -77.3070 132 -76.0982 133 -75.9487 134 -75.5389 135 -75.7658 136 -77.1946 137 -75.8584 138 -76.0295 139 -76.0190 140 -75.8892 141 -77.1567 142 -76.6972 143 -76.4371 144 -76.0707 145 -75.9843 146 -37.9579 147 -38.1120 148 -37.6284 149 -37.6384 150 -37.7555 151 -37.7660 152 -37.4861 153 -37.5135 154 -37.7515 155 -37.6522 156 -38.4158 157 -38.2239 158 -37.2968 159 -37.4279 160 -36.9726 161 -37.2934 162 -37.3480 163 -37.4352 164 -37.5865 165 -37.4567 166 -38.2874 167 -38.1183 168 -37.2638 169 -37.7316 170 -37.4207 171 -37.4445 172 -37.6338 173 -37.7298 174 -38.0398 175 -37.8750 176 -38.1819 177 -38.2690 178 -37.2752 179 -37.6853 180 -37.3828 181 -37.2105 182 -37.8646 183 -38.1187 184 -38.1900 185 -37.7528 186 -38.3383 187 -38.3771 188 -37.7162 189 -37.7632 190 -37.6141 191 -37.8277 192 -36.9165 193 -37.0703 194 -37.3609 195 -37.6039 196 -39.8610 197 -36.8508 E-fermi : -0.4171 XC(G=0): -7.3491 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9909 2.00000 2 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11.00855 0.005920 -0.019281 0.013375 3.39153 8.49436 1.84809 -0.025627 -0.006487 0.009909 6.18786 2.14922 8.87907 0.003773 -0.003591 0.007911 8.40131 7.44196 12.42213 -0.009919 -0.021554 -0.009507 13.38580 13.01660 4.41779 -0.015232 0.005786 0.029351 12.28234 1.05463 10.95556 0.001209 0.001709 -0.048828 6.71866 5.63312 4.92115 -0.014855 0.013129 0.018199 3.76912 9.66529 9.52551 0.005371 -0.002686 -0.016118 12.04822 5.03601 7.37184 0.000756 0.003055 0.033865 9.30923 10.57723 4.69080 0.005153 -0.014789 0.022111 3.78620 11.09574 6.74328 -0.020069 -0.027479 -0.027053 12.17479 4.87032 12.17245 0.010042 0.006960 -0.002504 12.53387 8.98266 10.12829 0.013599 0.026944 -0.006397 3.09599 6.24300 2.44767 -0.006456 -0.011449 0.009036 3.32387 10.49066 0.60931 0.002125 -0.002948 0.011081 12.25452 11.47827 12.71345 0.029840 0.038370 0.015584 7.76291 1.04725 10.23197 -0.012386 0.008408 0.003195 4.80180 3.82586 8.02103 -0.012676 0.022538 -0.011281 9.75552 5.74364 13.34327 0.003658 -0.015960 0.007538 6.48655 8.41997 11.45838 0.011503 -0.009797 -0.007275 10.93340 2.76757 2.62183 0.046376 -0.032379 -0.035674 11.94726 11.28600 5.07635 -0.006752 0.008664 0.008621 1.50213 1.27199 4.60483 -0.000868 -0.004587 0.020546 10.35084 13.31392 10.36146 0.006410 0.000275 -0.007518 2.25373 3.72058 11.07241 0.055721 -0.002185 0.060727 1.23165 1.01208 10.89103 0.011322 0.004825 -0.012187 4.70952 4.43031 5.14525 0.007993 0.023569 0.013237 8.17980 7.44411 4.90053 0.013580 0.020982 0.001594 2.02916 8.09897 9.19911 -0.001257 -0.011959 -0.001637 5.93843 10.59645 9.43382 0.003073 -0.006185 -0.013980 6.20220 1.44070 3.15425 -0.022064 0.049139 -0.015336 10.52897 5.66926 9.04311 -0.031671 0.002533 0.073837 13.05344 4.90520 5.24655 -0.003439 -0.004916 0.020458 8.78109 10.88179 6.95910 -0.017837 0.021782 0.013551 10.24163 9.68478 2.74235 0.013813 -0.018796 0.009217 1.35172 9.91172 11.98000 0.018053 0.007833 0.011385 1.04059 5.26942 0.46642 -0.010028 -0.014247 0.002489 5.22568 10.36295 2.43146 0.013903 0.015185 -0.010990 5.38452 11.62306 4.56664 0.016502 0.003491 -0.005886 2.22030 9.20932 6.21305 -0.002205 -0.011235 -0.010479 2.07345 7.93773 4.07997 -0.018076 -0.009086 -0.002285 6.49665 11.56834 6.73516 0.008767 0.007085 -0.000244 7.51928 0.08805 7.74559 0.001566 -0.002385 0.007464 3.60907 1.72420 8.53847 0.002560 -0.013262 -0.001832 2.58079 13.14997 7.53262 0.011730 0.004427 0.000329 5.37294 6.19359 9.73980 0.001073 0.016914 -0.002345 8.93440 3.29992 11.91482 -0.000526 -0.017871 -0.000368 10.28683 7.69752 0.77666 -0.006962 -0.013319 0.006629 12.02864 9.43330 0.84727 0.006575 -0.001006 0.016703 10.14701 11.48195 11.10097 0.013681 0.010391 -0.005567 8.40894 9.73822 10.99683 0.008948 -0.002402 -0.007741 1.24502 11.84907 0.11045 0.008631 0.008067 0.030118 1.80890 12.53556 2.43223 0.020350 -0.000694 0.008965 11.07759 13.06541 3.25997 -0.020703 0.000847 0.005560 10.51797 12.27889 0.98509 -0.007274 0.008255 0.015198 1.47422 1.83434 7.64660 0.011295 0.003194 -0.003781 10.92696 12.22470 7.74551 -0.005063 -0.002647 -0.002666 9.80927 1.11679 12.00431 -0.019757 -0.008493 -0.002768 9.16433 1.89080 0.71248 -0.012996 -0.007110 -0.017219 13.28481 2.67940 1.64533 0.004262 -0.011105 -0.023973 0.48548 1.85763 12.95213 0.014054 0.000706 -0.003162 8.97002 4.06727 1.20166 -0.012534 0.009292 -0.025861 7.05765 5.24439 2.24602 -0.019130 0.015646 0.000084 8.49895 4.13930 6.14402 0.009227 -0.006434 -0.002016 10.39602 2.90379 5.09071 0.019350 -0.010145 -0.009608 7.26494 9.10221 7.25652 0.009748 0.007664 -0.002755 3.14898 6.15470 7.20340 -0.007398 -0.004076 -0.001601 1.12520 10.14459 9.33549 -0.003198 -0.005710 -0.001506 13.43157 12.13638 9.98633 -0.001114 -0.001996 -0.005527 3.59052 0.32597 11.59627 -0.001775 -0.009827 -0.006864 4.75978 11.68015 11.08737 0.003217 -0.007724 -0.003849 13.23006 3.36666 11.26574 0.011701 -0.005686 -0.062857 11.51197 3.42786 9.46770 -0.012329 0.004648 -0.001152 1.17839 5.00579 6.96541 0.001971 -0.004814 -0.004824 2.91182 4.40389 8.62333 0.011431 0.000314 -0.001567 11.82423 7.28801 3.74788 0.013706 -0.024995 -0.012371 9.74059 8.42582 8.24719 -0.018932 0.023210 0.014058 7.80295 10.64726 2.46380 0.002760 -0.019085 0.004064 6.37692 12.54045 1.74395 -0.000146 -0.010157 -0.012424 7.85314 1.42989 5.02585 -0.008728 0.021542 -0.004794 9.28998 12.99962 5.75313 -0.005808 0.007115 0.006589 4.00652 2.70332 3.04238 -0.006709 0.010508 0.017263 2.83397 3.44893 0.96490 -0.014296 0.017756 0.008506 5.88039 1.54246 12.12128 0.014274 -0.007456 -0.005371 7.07017 0.86451 0.62712 0.022750 -0.016042 -0.000207 11.28076 6.63173 10.39608 0.023731 -0.002932 0.008182 3.76164 2.87500 12.26990 -0.025456 0.007890 -0.012880 ----------------------------------------------------------------------------------- total drift: -0.030694 -0.048043 0.049678 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6062255081 eV energy without entropy= -1428.6562676139 energy(sigma->0) = -1428.62290621 d Force = 0.2059329E-02[-0.346E-03, 0.446E-02] d Energy = 0.2066936E-02-0.761E-05 d Force =-0.4236037E+01[-0.425E+01,-0.423E+01] d Ewald =-0.4236037E+01 0.522E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002067 1 .order -0.002059 -0.004464 0.000346 (g-gl).g = 0.896E-02 g.g = 0.871E-02 gl.gl = 0.426E-01 g(Force) = 0.871E-02 g(Stress)= 0.000E+00 ortho =-0.256E-03 gamma = 0.21047 trial = 0.51578 opt step = 0.47871 (harmonic = 0.47871) maximal distance =0.00155736 next E = -1428.606230 (d E = -0.00207) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.9388590E-05 (-0.1903722E-03) number of electron 692.0000028 magnetization augmentation part 29.4989171 magnetization free energy = -0.142860623526E+04 energy without entropy= -0.142865628614E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2145214E-05 (-0.4655830E-05) number of electron 692.0000028 magnetization augmentation part 29.4989171 magnetization free energy = -0.142860623741E+04 energy without entropy= -0.142865628255E+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 -57.1563 2 -55.2424 3 -55.2623 4 -57.1803 5 -55.1050 6 -55.3098 7 -55.3248 8 -55.2072 9 -57.2493 10 -57.2671 11 -55.3666 12 -54.4438 13 -54.3258 14 -55.8748 15 -54.3793 16 -54.4946 17 -55.6897 18 -54.2651 19 -54.3682 20 -55.4153 21 -54.4222 22 -54.2599 23 -57.4313 24 -55.5455 25 -55.5421 26 -57.4771 27 -55.4443 28 -55.5516 29 -55.5165 30 -55.3645 31 -57.4122 32 -57.4586 33 -55.3397 34 -54.1397 35 -54.0903 36 -55.4559 37 -53.9027 38 -54.1619 39 -55.5965 40 -54.1662 41 -54.3349 42 -55.2911 43 -54.2893 44 -54.1486 45 -57.3287 46 -55.3558 47 -55.4372 48 -57.3222 49 -55.2998 50 -55.5052 51 -55.2785 52 -55.2203 53 -56.9654 54 -57.5163 55 -55.4015 56 -54.2302 57 -54.3142 58 -55.7209 59 -54.2016 60 -54.2985 61 -55.9973 62 -54.3936 63 -54.5726 64 -55.4210 65 -54.6802 66 -54.5251 67 -57.2332 68 -55.4074 69 -55.4086 70 -57.2967 71 -55.2467 72 -55.3528 73 -55.3978 74 -55.3269 75 -57.3362 76 -57.1864 77 -55.3218 78 -54.1803 79 -54.2333 80 -55.7602 81 -54.1503 82 -54.2032 83 -56.4580 84 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-3802.51711 105.75484 -2938.71462 -202.47863 2257.17913 1127.83251 Hartree 6011.44931 9677.39068 6535.81876 -325.28072 1153.29394 215.13997 E(xc) -2772.14553 -2774.00527 -2771.58121 1.00183 5.79673 4.88943 Local -10840.74528-18506.45969-12283.71067 554.65288 -3339.92271 -1263.63032 n-local -1259.75245 -1258.40130 -1257.04823 -8.18160 0.19609 -5.09815 augment 137.14810 139.42264 140.86096 -0.36873 2.29729 0.25217 Kinetic 11610.44472 11703.20021 11654.23923 -17.27928 -82.00201 -75.49061 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.3038600 -17.2835065 -24.3213880 2.0657409 -3.1615447 3.8950122 in kB -13.2418555 -11.2720289 -15.8620236 1.3472435 -2.0619093 2.5402652 external PRESSURE = -13.4586360 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 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-0.003552 0.007585 3.76165 2.87501 12.26980 -0.024507 0.007242 -0.010658 ----------------------------------------------------------------------------------- total drift: -0.031254 -0.045391 0.046759 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6062374053 eV energy without entropy= -1428.6562825532 energy(sigma->0) = -1428.62291912 d Force = 0.1209150E-04[-0.663E-06, 0.248E-04] d Energy = 0.1189725E-04 0.194E-06 d Force = 0.3051010E+00[ 0.305E+00, 0.305E+00] d Ewald = 0.3051013E+00-0.262E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1332745E-02 (-0.3235097E-01) number of electron 692.0000032 magnetization augmentation part 29.4976852 magnetization free energy = -0.142860756801E+04 energy without entropy= -0.142865772671E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.5669406E-03 (-0.7301458E-03) number of electron 692.0000032 magnetization augmentation part 29.4987065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8962 0.8962 free energy = -0.142860813495E+04 energy without entropy= -0.142865835558E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.4637190E-04 (-0.2372318E-04) number of electron 692.0000032 magnetization augmentation part 29.4985836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3778 0.9751 1.7806 free energy = -0.142860808857E+04 energy without entropy= -0.142865826718E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.1078270E-04 (-0.1035751E-04) number of electron 692.0000032 magnetization augmentation part 29.4982882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 2.2383 0.9089 0.9089 free energy = -0.142860807779E+04 energy without entropy= -0.142865831436E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 5) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3248351E-06 (-0.1732575E-05) number of electron 692.0000032 magnetization augmentation part 29.4982882 magnetization free energy = -0.142860807812E+04 energy without entropy= -0.142865829165E+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 -57.1561 2 -55.2421 3 -55.2627 4 -57.1783 5 -55.1047 6 -55.3095 7 -55.3250 8 -55.2069 9 -57.2477 10 -57.2678 11 -55.3641 12 -54.4418 13 -54.3245 14 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-2774.01440 -2771.59914 1.00442 5.79840 4.89100 Local -10841.22805-18507.36594-12285.12947 552.73020 -3341.40388 -1265.02978 n-local -1259.71781 -1258.39913 -1257.11231 -8.18369 0.18176 -5.10456 augment 137.12966 139.40415 140.85518 -0.37273 2.29643 0.25020 Kinetic 11610.34559 11702.95029 11654.98216 -17.36105 -82.04192 -75.41084 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5907577 -17.3220250 -23.7340441 2.1041423 -3.0957933 4.0762354 in kB -13.4289657 -11.2971500 -15.4789672 1.3722883 -2.0190273 2.6584561 external PRESSURE = -13.4016943 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 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-.183E+01 0.486E+01 0.576E-03 -.355E-03 0.100E-02 ----------------------------------------------------------------------------------------------- 0.868E+01 0.460E+01 0.598E+02 0.785E-12 -.259E-12 -.245E-12 -.868E+01 -.466E+01 -.598E+02 -.228E-01 0.126E-01 -.737E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60187 5.99088 11.92772 0.005872 0.013894 -0.002998 0.29744 6.68905 12.52877 -0.009627 -0.006872 -0.002205 0.38703 7.96334 11.95002 0.000153 -0.007651 0.007271 12.77869 8.07860 10.91552 -0.008268 0.016351 -0.016381 1.31064 8.90516 12.39052 -0.001579 -0.004134 -0.001334 2.12033 8.49006 13.44248 0.006358 0.005653 0.011885 2.04425 7.20675 0.46389 0.000651 0.001432 0.017989 1.13632 6.25555 0.01250 0.012365 0.004802 0.011697 2.89322 7.17511 1.68471 -0.007511 -0.011188 0.016818 3.01366 9.31917 0.75131 -0.014850 -0.008148 -0.002472 3.65465 9.06865 3.12525 -0.005335 0.010980 -0.005326 4.58975 10.09190 3.27079 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----------------------------------------------------------------------------------- total drift: -0.031090 -0.048407 0.048651 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6080781165 eV energy without entropy= -1428.6582916457 energy(sigma->0) = -1428.62481596 d Force = 0.1842015E-02[ 0.606E-03, 0.308E-02] d Energy = 0.1840711E-02 0.130E-05 d Force =-0.1412253E+01[-0.142E+01,-0.141E+01] d Ewald =-0.1412254E+01 0.127E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001841 1 .order -0.001842 -0.003078 -0.000606 (g-gl).g = 0.670E-02 g.g = 0.677E-02 gl.gl = 0.871E-02 g(Force) = 0.677E-02 g(Stress)= 0.000E+00 ortho = 0.179E-04 gamma = 0.76908 trial = 0.45358 opt step = 0.56482 (harmonic = 0.56482) maximal distance =0.00222939 next E = -1428.608154 (d E = -0.00192) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4445234E-04 (-0.1948199E-02) number of electron 692.0000033 magnetization augmentation part 29.4981469 magnetization free energy = -0.142860812224E+04 energy without entropy= -0.142865840793E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.3613347E-04 (-0.4470531E-04) number of electron 692.0000033 magnetization augmentation part 29.4983759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9278 0.9278 free energy = -0.142860815838E+04 energy without entropy= -0.142865846412E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.2557717E-05 (-0.1183706E-05) number of electron 692.0000033 magnetization augmentation part 29.4983759 magnetization free energy = -0.142860815582E+04 energy without entropy= -0.142865846288E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1560 2 -55.2424 3 -55.2632 4 -57.1768 5 -55.1048 6 -55.3098 7 -55.3253 8 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5.43473 0.004229 0.038863 0.027823 5.13522 6.51852 6.38723 -0.002984 0.000028 0.001678 6.24466 7.37247 6.37693 -0.000645 0.001266 0.005332 7.18574 6.88519 5.34351 0.020617 0.030915 0.003193 6.39147 8.45114 7.24757 -0.007885 -0.000794 0.001805 5.32371 8.65879 8.11045 0.001960 0.009801 -0.000776 4.16899 7.87456 8.07050 0.002420 0.003372 -0.004993 4.04389 6.77215 7.22056 0.004061 -0.001342 -0.004126 3.16777 8.49864 8.98471 -0.007252 -0.005621 -0.007423 5.12636 9.75739 9.08984 0.004637 -0.009447 -0.021539 3.06436 10.78830 10.06511 -0.005641 0.002186 -0.003307 1.70047 10.94398 9.79477 -0.012326 -0.004718 -0.007169 1.03022 12.11264 10.14760 -0.002826 -0.000658 -0.005814 1.73237 13.19286 10.68888 0.012865 0.004388 -0.001680 3.06180 12.99455 11.07823 -0.001179 -0.000858 -0.008046 3.72038 11.79749 10.79267 0.004747 -0.003379 -0.004842 1.49150 3.64834 10.10195 0.064554 -0.010110 0.052661 0.09220 3.06914 10.25281 -0.008649 0.030909 0.033217 12.56761 3.59688 9.26335 -0.014305 -0.021474 0.003931 12.96545 4.30752 8.18224 0.002059 0.007592 -0.007717 0.90426 4.53016 7.90743 -0.001650 0.006642 -0.022052 1.85893 4.18905 8.80229 0.050400 -0.000343 0.007605 11.08023 5.87431 7.96348 -0.034274 -0.030162 0.095422 10.87121 6.99769 7.04528 0.006271 0.008202 -0.005595 11.51570 6.71026 5.83348 0.001613 -0.008562 0.014767 12.30413 5.46612 6.02465 -0.019872 0.024780 0.006979 11.39096 7.53502 4.71778 -0.003562 0.004535 -0.006489 10.63255 8.68198 4.93006 0.004887 -0.011135 0.000272 10.11047 9.01596 6.18151 -0.001600 0.011362 -0.020790 10.18885 8.18147 7.28371 0.000138 -0.013568 0.017852 9.33457 10.26414 6.05485 -0.006799 0.008691 -0.006413 10.10014 9.66496 3.94924 -0.003937 -0.003312 0.035252 8.61513 11.69442 4.16792 0.006106 -0.001653 0.017147 7.82378 11.58327 3.02053 -0.011777 0.000315 -0.011827 7.03058 12.65447 2.60769 0.010317 -0.010563 -0.001514 7.03042 0.37108 3.35298 0.003744 0.001571 0.003162 7.86559 0.49577 4.46860 0.026247 0.005945 0.028529 8.65899 12.90609 4.87032 -0.000118 -0.010773 0.002931 5.58397 1.72762 1.94944 -0.010800 0.013519 0.008454 4.39540 2.45656 2.05334 0.008670 -0.008803 0.018092 3.75363 2.86807 0.88835 -0.024024 0.015009 0.016720 4.27848 2.54964 13.17094 0.005410 -0.005903 -0.013731 5.46283 1.81783 13.09030 -0.002851 -0.002483 0.004179 6.13467 1.41366 0.70483 0.010183 -0.014376 0.020985 12.06455 6.88342 11.00918 0.022894 -0.016543 0.027243 3.38971 8.49492 1.84846 -0.021575 -0.012600 -0.001094 6.18769 2.14934 8.87924 0.009650 -0.014328 0.010870 8.40091 7.44153 12.42158 0.007445 0.001644 -0.000667 13.38518 13.01742 4.41853 -0.015767 -0.008019 0.026552 12.28228 1.05537 10.95427 0.001222 -0.003871 -0.029885 6.71825 5.63363 4.92186 0.007421 -0.012148 -0.004688 3.76897 9.66522 9.52461 0.008730 0.005765 -0.008197 12.04839 5.03652 7.37211 -0.014371 0.013364 0.024555 9.30952 10.57635 4.69100 -0.017639 0.021972 0.016355 3.78577 11.09608 6.74308 -0.004553 -0.012836 -0.026701 12.17480 4.86981 12.17239 0.004628 -0.019236 0.007059 12.53478 8.98307 10.12874 0.029831 -0.021178 0.039038 3.09540 6.24246 2.44760 -0.017345 0.024411 -0.014378 3.32424 10.49101 0.60989 0.008875 0.036291 0.002865 12.25472 11.47893 12.71359 0.025689 0.033129 0.040881 7.76265 1.04691 10.23238 0.007829 -0.032282 0.013375 4.80182 3.82697 8.02109 0.019806 0.004242 0.018050 9.75518 5.74284 13.34327 -0.019786 -0.003310 -0.012348 6.48683 8.42008 11.45792 -0.016766 0.034637 -0.014773 10.93384 2.76686 2.62123 0.020551 -0.018156 -0.032926 11.94666 11.28617 5.07696 -0.009587 0.003014 0.003144 1.50235 1.27201 4.60619 0.014525 0.008131 0.000810 10.35099 13.31382 10.36096 0.000214 -0.000780 -0.002671 2.25548 3.72053 11.07272 -0.043217 -0.009998 -0.070526 1.23213 1.01257 10.89026 0.004158 -0.005782 -0.014848 4.70922 4.43095 5.14591 -0.024651 -0.030699 -0.008585 8.17981 7.44513 4.90113 -0.027882 -0.007365 0.016052 2.02941 8.09841 9.19900 0.001254 -0.010189 -0.002420 5.93878 10.59615 9.43300 0.000068 -0.003186 -0.010158 6.20262 1.44189 3.15433 0.000527 0.011990 -0.009981 10.52838 5.66989 9.04467 0.036501 0.030710 -0.054535 13.05397 4.90422 5.24721 0.044213 -0.044613 -0.028037 8.78006 10.88323 6.95942 -0.011008 0.012475 0.005690 10.24237 9.68396 2.74208 0.018925 -0.014566 -0.057495 1.35277 9.91155 11.98094 0.012878 0.019723 0.000955 1.03993 5.26928 0.46606 -0.003949 -0.016928 0.010377 5.22593 10.36374 2.43201 0.010199 0.008556 -0.019950 5.38531 11.62320 4.56647 0.012341 -0.004636 -0.013381 2.22052 9.20871 6.21183 -0.002769 -0.007758 -0.002666 2.07267 7.93743 4.07994 -0.016492 -0.005775 -0.001157 6.49697 11.56889 6.73522 0.009705 0.004391 -0.001289 7.51957 0.08796 7.74600 -0.003123 -0.002545 0.008240 3.60914 1.72362 8.53841 -0.000146 -0.010815 0.001405 2.58102 13.15028 7.53266 0.011945 0.000154 -0.000902 5.37334 6.19445 9.73998 0.002827 0.009366 -0.004299 8.93380 3.29924 11.91440 0.005472 -0.014190 0.006477 10.28628 7.69732 0.77642 -0.006377 -0.009471 0.001746 12.02854 9.43354 0.84743 -0.002140 -0.002332 0.011142 10.14793 11.48197 11.10123 0.014302 0.005067 -0.001344 8.40980 9.73777 10.99699 0.010990 0.000981 -0.011542 1.24537 11.84960 0.11235 0.000893 0.011421 0.037388 1.80967 12.53544 2.43224 0.013449 0.000609 0.014712 11.07646 13.06529 3.25974 -0.016943 0.004396 0.017949 10.51775 12.27931 0.98588 -0.000788 0.010415 0.021808 1.47441 1.83422 7.64645 0.009604 0.001395 -0.004175 10.92729 12.22500 7.74534 -0.019625 -0.012970 -0.000270 9.80840 1.11660 12.00488 -0.008938 -0.008479 -0.007187 9.16369 1.89040 0.71152 0.009601 -0.008147 -0.028647 13.28504 2.67872 1.64381 -0.001694 -0.013816 -0.028820 0.48603 1.85775 12.95224 0.002525 -0.000235 -0.005821 8.96934 4.06760 1.20233 -0.013351 0.009393 -0.025052 7.05674 5.24508 2.24654 -0.007469 0.008487 0.005694 8.49932 4.13903 6.14246 0.011675 -0.006393 0.000595 10.39668 2.90353 5.08962 0.004470 -0.000613 -0.019843 7.26517 9.10243 7.25641 0.003061 0.001343 -0.003635 3.14894 6.15477 7.20335 -0.015754 -0.010194 -0.002063 1.12514 10.14451 9.33554 -0.003573 -0.008740 -0.002421 13.43170 12.13641 9.98609 -0.002078 -0.006259 -0.006461 3.59037 0.32536 11.59583 -0.002356 -0.010321 -0.007400 4.75982 11.67966 11.08710 -0.002888 -0.005877 -0.005612 13.23010 3.36697 11.26412 0.008626 -0.004057 -0.040174 11.51133 3.42813 9.46755 -0.007950 0.004568 -0.001222 1.17876 5.00526 6.96567 0.003345 0.003267 -0.017096 2.91270 4.40384 8.62347 -0.028881 -0.006760 -0.000951 11.82436 7.28686 3.74881 0.007140 -0.016373 -0.008634 9.74035 8.42687 8.24607 -0.014258 0.011821 0.014986 7.80321 10.64675 2.46447 -0.000396 -0.015762 0.003401 6.37770 12.54028 1.74448 -0.008394 -0.010470 -0.023258 7.85263 1.43069 5.02529 -0.009622 0.006466 -0.014079 9.28919 12.99969 5.75263 -0.011681 0.010402 0.002933 4.00638 2.70374 3.04189 0.001124 0.005834 0.011234 2.83335 3.44981 0.96525 0.012369 0.000805 0.008617 5.88080 1.54230 12.12238 0.011316 -0.006260 -0.016120 7.07115 0.86381 0.62723 0.013766 -0.010705 -0.004362 11.28188 6.63132 10.39643 0.017624 -0.001783 0.001845 3.76079 2.87506 12.27075 -0.015716 0.002787 -0.004627 ----------------------------------------------------------------------------------- total drift: -0.039749 -0.043404 0.048226 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6081558197 eV energy without entropy= -1428.6584628796 energy(sigma->0) = -1428.62492484 d Force = 0.7866119E-04[ 0.865E-05, 0.149E-03] d Energy = 0.7770325E-04 0.958E-06 d Force =-0.3472539E+00[-0.347E+00,-0.347E+00] d Ewald =-0.3472540E+00 0.141E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.8756622E-03 (-0.2590109E-01) number of electron 692.0000034 magnetization augmentation part 29.4971162 magnetization free energy = -0.142860903404E+04 energy without entropy= -0.142865935547E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.5209083E-03 (-0.6363884E-03) number of electron 692.0000034 magnetization augmentation part 29.4977868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9125 0.9125 free energy = -0.142860955495E+04 energy without entropy= -0.142866000136E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.3226512E-04 (-0.1898646E-04) number of electron 692.0000034 magnetization augmentation part 29.4975156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3710 0.9822 1.7598 free energy = -0.142860952268E+04 energy without entropy= -0.142865992292E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 4) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.4766931E-05 (-0.7309963E-05) number of electron 692.0000034 magnetization augmentation part 29.4975156 magnetization free energy = -0.142860951792E+04 energy without entropy= -0.142866002709E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1551 2 -55.2416 3 -55.2615 4 -57.1781 5 -55.1039 6 -55.3091 7 -55.3240 8 -55.2064 9 -57.2465 10 -57.2672 11 -55.3610 12 -54.4399 13 -54.3224 14 -55.8698 15 -54.3728 16 -54.4908 17 -55.6882 18 -54.2651 19 -54.3678 20 -55.4144 21 -54.4202 22 -54.2587 23 -57.4334 24 -55.5448 25 -55.5417 26 -57.4765 27 -55.4439 28 -55.5501 29 -55.5153 30 -55.3638 31 -57.4120 32 -57.4597 33 -55.3386 34 -54.1400 35 -54.0911 36 -55.4534 37 -53.9024 38 -54.1610 39 -55.5941 40 -54.1635 41 -54.3343 42 -55.2908 43 -54.2884 44 -54.1475 45 -57.3298 46 -55.3532 47 -55.4342 48 -57.3209 49 -55.2989 50 -55.5031 51 -55.2757 52 -55.2185 53 -56.9634 54 -57.5126 55 -55.4011 56 -54.2288 57 -54.3132 58 -55.7188 59 -54.1978 60 -54.2966 61 -55.9980 62 -54.3968 63 -54.5756 64 -55.4244 65 -54.6810 66 -54.5289 67 -57.2346 68 -55.4059 69 -55.4071 70 -57.2974 71 -55.2470 72 -55.3510 73 -55.3963 74 -55.3262 75 -57.3353 76 -57.1846 77 -55.3197 78 -54.1777 79 -54.2319 80 -55.7578 81 -54.1476 82 -54.2015 83 -56.4573 84 -55.0394 85 -55.0390 86 -56.0542 87 -55.1915 88 -54.6308 89 -57.8758 90 -55.6084 91 -55.6162 92 -57.7297 93 -55.4219 94 -55.4512 95 -55.4329 96 -55.4092 97 -57.3641 98 -57.3087 99 -55.4707 100 -54.5620 101 -54.4506 102 -55.8862 103 -54.3366 104 -54.5384 105 -55.4944 106 -53.8178 107 -53.8778 108 -53.6854 109 -54.0072 110 -54.0769 111 -70.2804 112 -70.6218 113 -70.9141 114 -70.8798 115 -70.7049 116 -70.5701 117 -70.6099 118 -70.7016 119 -71.1953 120 -70.8119 121 -77.2568 122 -75.8454 123 -75.8216 124 -75.9467 125 -75.9990 126 -76.8818 127 -76.1033 128 -76.1955 129 -76.1525 130 -76.1602 131 -77.3097 132 -76.1012 133 -75.9489 134 -75.5377 135 -75.7630 136 -77.1936 137 -75.8607 138 -76.0307 139 -76.0183 140 -75.8881 141 -77.1614 142 -76.6965 143 -76.4486 144 -76.0772 145 -75.9952 146 -37.9618 147 -38.1126 148 -37.6242 149 -37.6333 150 -37.7499 151 -37.7642 152 -37.4875 153 -37.5143 154 -37.7528 155 -37.6546 156 -38.4133 157 -38.2223 158 -37.2930 159 -37.4233 160 -36.9699 161 -37.2917 162 -37.3425 163 -37.4358 164 -37.5896 165 -37.4527 166 -38.2864 167 -38.1207 168 -37.2628 169 -37.7249 170 -37.4153 171 -37.4427 172 -37.6285 173 -37.7306 174 -38.0371 175 -37.8732 176 -38.1792 177 -38.2712 178 -37.2750 179 -37.6835 180 -37.3795 181 -37.2085 182 -37.8790 183 -38.1172 184 -38.1974 185 -37.7467 186 -38.3337 187 -38.3732 188 -37.7167 189 -37.7660 190 -37.6149 191 -37.8228 192 -36.9085 193 -37.0654 194 -37.3582 195 -37.6018 196 -39.8547 197 -36.8421 E-fermi : -0.4186 XC(G=0): -7.3490 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9889 2.00000 2 -22.6622 2.00000 3 -22.6392 2.00000 4 -22.6248 2.00000 5 -22.6021 2.00000 6 -22.5795 2.00000 7 -22.5771 2.00000 8 -22.5382 2.00000 9 -22.4660 2.00000 10 -22.4424 2.00000 11 -22.4048 2.00000 12 -22.3913 2.00000 13 -22.3515 2.00000 14 -22.2889 2.00000 15 -22.2264 2.00000 16 -22.1053 2.00000 17 -22.0909 2.00000 18 -21.9837 2.00000 19 -21.9361 2.00000 20 -21.8928 2.00000 21 -21.8833 2.00000 22 -21.8676 2.00000 23 -21.7937 2.00000 24 -21.7433 2.00000 25 -21.4938 2.00000 26 -20.2746 2.00000 27 -19.9457 2.00000 28 -19.8883 2.00000 29 -19.8757 2.00000 30 -19.7514 2.00000 31 -19.7184 2.00000 32 -19.7094 2.00000 33 -19.6934 2.00000 34 -19.6463 2.00000 35 -19.3789 2.00000 36 -18.1681 2.00000 37 -18.1012 2.00000 38 -17.9526 2.00000 39 -17.9274 2.00000 40 -17.7450 2.00000 41 -17.2834 2.00000 42 -17.1307 2.00000 43 -17.1130 2.00000 44 -16.9811 2.00000 45 -16.9013 2.00000 46 -16.8390 2.00000 47 -16.7635 2.00000 48 -16.6882 2.00000 49 -16.5929 2.00000 50 -16.4216 2.00000 51 -16.0248 2.00000 52 -15.9540 2.00000 53 -15.8593 2.00000 54 -15.7505 2.00000 55 -15.6192 2.00000 56 -15.3508 2.00000 57 -15.2758 2.00000 58 -15.2500 2.00000 59 -15.0619 2.00000 60 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-0.010603 1.23247 1.01278 10.88957 0.001340 -0.010355 -0.013424 4.70864 4.43085 5.14617 0.004807 0.009608 0.003429 8.17938 7.44562 4.90174 0.001235 0.007198 0.001217 2.02958 8.09793 9.19889 -0.001981 -0.009101 -0.001957 5.93899 10.59593 9.43236 -0.003132 -0.004608 -0.009717 6.20291 1.44275 3.15424 0.018346 -0.013435 0.004059 10.52861 5.67074 9.04471 -0.001845 0.013567 0.026623 13.05497 4.90295 5.24716 0.002289 -0.012815 0.011192 8.77928 10.88428 6.95968 -0.000530 -0.001878 -0.005775 10.24310 9.68326 2.74103 0.004192 -0.010163 0.019987 1.35358 9.91173 11.98152 0.008159 0.015218 -0.001757 1.03948 5.26895 0.46599 0.001631 -0.008846 0.011740 5.22623 10.36434 2.43206 0.003128 0.002911 -0.018878 5.38595 11.62321 4.56617 0.009122 -0.007400 -0.013767 2.22061 9.20824 6.21106 -0.001685 -0.003294 0.002707 2.07196 7.93718 4.07991 -0.010146 0.002205 0.000880 6.49731 11.56930 6.73523 0.011124 0.001114 -0.003083 7.51970 0.08786 7.74637 0.001689 -0.001235 0.009939 3.60918 1.72311 8.53840 -0.004063 -0.004192 0.006196 2.58133 13.15046 7.53267 0.001921 -0.002207 -0.001619 5.37362 6.19510 9.74003 0.004697 0.002877 -0.005420 8.93351 3.29863 11.91424 0.003332 -0.006471 0.007421 10.28585 7.69708 0.77629 -0.004598 -0.003583 -0.002676 12.02844 9.43366 0.84767 -0.008142 -0.003576 0.008183 10.14870 11.48204 11.10139 0.012159 0.002651 -0.000251 8.41049 9.73752 10.99693 0.011514 0.002515 -0.013403 1.24559 11.85010 0.11405 0.004230 0.008551 0.030177 1.81032 12.53537 2.43245 0.012173 0.001567 0.020014 11.07554 13.06528 3.25986 -0.012986 0.005673 0.023901 10.51761 12.27971 0.98668 0.001571 0.009787 0.021600 1.47466 1.83415 7.64631 0.004261 -0.002428 -0.004355 10.92720 12.22499 7.74523 -0.014445 -0.008168 0.000808 9.80775 1.11637 12.00513 -0.007223 -0.011023 -0.016080 9.16346 1.89004 0.71053 0.006790 -0.007648 -0.026350 13.28516 2.67811 1.64248 -0.001470 -0.011340 -0.022192 0.48638 1.85782 12.95223 0.006426 -0.001354 -0.010528 8.96874 4.06793 1.20240 -0.014995 0.008606 -0.015747 7.05609 5.24562 2.24695 -0.008801 0.010123 0.000466 8.49971 4.13877 6.14151 0.011539 -0.005468 0.002596 10.39713 2.90337 5.08866 0.001479 0.000981 -0.016989 7.26534 9.10258 7.25629 -0.004703 -0.004777 -0.004036 3.14868 6.15466 7.20330 -0.011784 -0.007733 -0.002362 1.12505 10.14434 9.33554 -0.004932 -0.011303 -0.004030 13.43175 12.13634 9.98585 -0.003292 -0.007277 -0.006486 3.59025 0.32484 11.59545 -0.000814 -0.007689 -0.006132 4.75980 11.67928 11.08685 -0.002995 -0.005090 -0.005790 13.23024 3.36710 11.26259 -0.002635 0.004570 0.000851 11.51083 3.42836 9.46744 -0.010195 0.002616 0.000375 1.17903 5.00500 6.96557 0.003151 0.009049 -0.025728 2.91279 4.40371 8.62355 -0.017175 -0.002964 -0.007593 11.82453 7.28594 3.74927 0.000774 -0.009061 -0.003112 9.74000 8.42766 8.24559 -0.009982 0.002708 0.013622 7.80337 10.64622 2.46492 -0.002599 -0.011167 0.003296 6.37805 12.54003 1.74448 -0.005361 -0.008947 -0.019241 7.85218 1.43125 5.02474 -0.007218 0.005094 -0.011317 9.28854 12.99988 5.75236 -0.011967 0.010124 0.003723 4.00632 2.70407 3.04173 0.006998 0.002154 0.009717 2.83317 3.45034 0.96559 0.012314 0.000463 0.010643 5.88120 1.54212 12.12281 0.005581 -0.003413 -0.012375 7.07194 0.86323 0.62723 0.005717 -0.006212 -0.004150 11.28280 6.63105 10.39667 0.023125 -0.000890 0.010194 3.76007 2.87513 12.27122 -0.007066 -0.001704 0.000590 ----------------------------------------------------------------------------------- total drift: -0.029338 -0.047141 0.058271 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6095179159 eV energy without entropy= -1428.6600270880 energy(sigma->0) = -1428.62635431 d Force = 0.1332892E-02[ 0.479E-03, 0.219E-02] d Energy = 0.1362096E-02-0.292E-04 d Force =-0.1763522E+00[-0.179E+00,-0.173E+00] d Ewald =-0.1763513E+00-0.901E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001362 1 .order -0.001333 -0.002187 -0.000479 (g-gl).g = 0.685E-02 g.g = 0.686E-02 gl.gl = 0.677E-02 g(Force) = 0.686E-02 g(Stress)= 0.000E+00 ortho = 0.778E-04 gamma = 1.01084 trial = 0.31536 opt step = 0.40385 (harmonic = 0.40385) maximal distance =0.00217462 next E = -1428.609556 (d E = -0.00140) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.3744635E-04 (-0.2038382E-02) number of electron 692.0000034 magnetization augmentation part 29.4971746 magnetization free energy = -0.142860956013E+04 energy without entropy= -0.142866002311E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.3975454E-04 (-0.5021891E-04) number of electron 692.0000034 magnetization augmentation part 29.4973902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 0.9551 free energy = -0.142860959988E+04 energy without entropy= -0.142866013641E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.2613786E-05 (-0.1440628E-05) number of electron 692.0000034 magnetization augmentation part 29.4973902 magnetization free energy = -0.142860959727E+04 energy without entropy= -0.142866011397E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1553 2 -55.2419 3 -55.2616 4 -57.1789 5 -55.1039 6 -55.3092 7 -55.3239 8 -55.2066 9 -57.2468 10 -57.2665 11 -55.3599 12 -54.4390 13 -54.3214 14 -55.8690 15 -54.3715 16 -54.4901 17 -55.6878 18 -54.2651 19 -54.3678 20 -55.4142 21 -54.4200 22 -54.2587 23 -57.4328 24 -55.5450 25 -55.5417 26 -57.4767 27 -55.4439 28 -55.5504 29 -55.5154 30 -55.3638 31 -57.4127 32 -57.4594 33 -55.3398 34 -54.1408 35 -54.0925 36 -55.4549 37 -53.9035 38 -54.1616 39 -55.5950 40 -54.1632 41 -54.3342 42 -55.2914 43 -54.2883 44 -54.1475 45 -57.3297 46 -55.3534 47 -55.4342 48 -57.3204 49 -55.2987 50 -55.5033 51 -55.2759 52 -55.2184 53 -56.9634 54 -57.5123 55 -55.4015 56 -54.2290 57 -54.3131 58 -55.7191 59 -54.1971 60 -54.2965 61 -55.9980 62 -54.3975 63 -54.5764 64 -55.4250 65 -54.6812 66 -54.5296 67 -57.2338 68 -55.4063 69 -55.4073 70 -57.2981 71 -55.2471 72 -55.3511 73 -55.3964 74 -55.3264 75 -57.3352 76 -57.1842 77 -55.3193 78 -54.1776 79 -54.2318 80 -55.7574 81 -54.1469 82 -54.2010 83 -56.4579 84 -55.0388 85 -55.0388 86 -56.0537 87 -55.1913 88 -54.6303 89 -57.8780 90 -55.6086 91 -55.6166 92 -57.7293 93 -55.4220 94 -55.4516 95 -55.4333 96 -55.4093 97 -57.3644 98 -57.3079 99 -55.4701 100 -54.5621 101 -54.4504 102 -55.8850 103 -54.3365 104 -54.5384 105 -55.4928 106 -53.8162 107 -53.8774 108 -53.6837 109 -54.0062 110 -54.0759 111 -70.2797 112 -70.6209 113 -70.9127 114 -70.8799 115 -70.7053 116 -70.5709 117 -70.6088 118 -70.7008 119 -71.1948 120 -70.8105 121 -77.2553 122 -75.8451 123 -75.8226 124 -75.9472 125 -75.9995 126 -76.8826 127 -76.1031 128 -76.1966 129 -76.1531 130 -76.1601 131 -77.3082 132 -76.1014 133 -75.9484 134 -75.5371 135 -75.7638 136 -77.1934 137 -75.8599 138 -76.0320 139 -76.0187 140 -75.8872 141 -77.1594 142 -76.7011 143 -76.4497 144 -76.0794 145 -75.9964 146 -37.9615 147 -38.1121 148 -37.6230 149 -37.6325 150 -37.7490 151 -37.7635 152 -37.4876 153 -37.5147 154 -37.7533 155 -37.6553 156 -38.4132 157 -38.2219 158 -37.2929 159 -37.4233 160 -36.9701 161 -37.2917 162 -37.3424 163 -37.4360 164 -37.5900 165 -37.4525 166 -38.2856 167 -38.1198 168 -37.2632 169 -37.7252 170 -37.4151 171 -37.4434 172 -37.6278 173 -37.7318 174 -38.0369 175 -37.8738 176 -38.1787 177 -38.2709 178 -37.2753 179 -37.6834 180 -37.3790 181 -37.2082 182 -37.8820 183 -38.1175 184 -38.1980 185 -37.7477 186 -38.3333 187 -38.3734 188 -37.7168 189 -37.7654 190 -37.6154 191 -37.8224 192 -36.9073 193 -37.0660 194 -37.3571 195 -37.6015 196 -39.8544 197 -36.8409 E-fermi : -0.4185 XC(G=0): -7.3490 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9927 2.00000 2 -22.6621 2.00000 3 -22.6380 2.00000 4 -22.6247 2.00000 5 -22.6003 2.00000 6 -22.5794 2.00000 7 -22.5756 2.00000 8 -22.5371 2.00000 9 -22.4669 2.00000 10 -22.4420 2.00000 11 -22.4053 2.00000 12 -22.3911 2.00000 13 -22.3513 2.00000 14 -22.2891 2.00000 15 -22.2270 2.00000 16 -22.1049 2.00000 17 -22.0907 2.00000 18 -21.9824 2.00000 19 -21.9349 2.00000 20 -21.8929 2.00000 21 -21.8829 2.00000 22 -21.8663 2.00000 23 -21.7935 2.00000 24 -21.7445 2.00000 25 -21.4984 2.00000 26 -20.2755 2.00000 27 -19.9451 2.00000 28 -19.8883 2.00000 29 -19.8750 2.00000 30 -19.7520 2.00000 31 -19.7186 2.00000 32 -19.7101 2.00000 33 -19.6930 2.00000 34 -19.6459 2.00000 35 -19.3794 2.00000 36 -18.1684 2.00000 37 -18.1012 2.00000 38 -17.9529 2.00000 39 -17.9277 2.00000 40 -17.7451 2.00000 41 -17.2825 2.00000 42 -17.1311 2.00000 43 -17.1130 2.00000 44 -16.9807 2.00000 45 -16.9012 2.00000 46 -16.8387 2.00000 47 -16.7634 2.00000 48 -16.6881 2.00000 49 -16.5932 2.00000 50 -16.4199 2.00000 51 -16.0246 2.00000 52 -15.9544 2.00000 53 -15.8596 2.00000 54 -15.7505 2.00000 55 -15.6192 2.00000 56 -15.3507 2.00000 57 -15.2761 2.00000 58 -15.2502 2.00000 59 -15.0623 2.00000 60 -14.9973 2.00000 61 -14.9724 2.00000 62 -14.7818 2.00000 63 -14.7552 2.00000 64 -14.7222 2.00000 65 -14.4203 2.00000 66 -14.3420 2.00000 67 -14.2877 2.00000 68 -14.2104 2.00000 69 -14.1973 2.00000 70 -14.1747 2.00000 71 -14.0828 2.00000 72 -14.0206 2.00000 73 -13.9824 2.00000 74 -13.9665 2.00000 75 -13.9285 2.00000 76 -13.8700 2.00000 77 -13.7197 2.00000 78 -13.6616 2.00000 79 -13.5002 2.00000 80 -13.3967 2.00000 81 -13.0387 2.00000 82 -12.9200 2.00000 83 -12.8858 2.00000 84 -12.7841 2.00000 85 -12.6622 2.00000 86 -12.5579 2.00000 87 -12.5443 2.00000 88 -12.5101 2.00000 89 -12.4462 2.00000 90 -12.2876 2.00000 91 -12.1709 2.00000 92 -11.9990 2.00000 93 -11.9646 2.00000 94 -11.7351 2.00000 95 -11.6984 2.00000 96 -11.6178 2.00000 97 -11.4638 2.00000 98 -11.4492 2.00000 99 -11.3314 2.00000 100 -11.2057 2.00000 101 -11.1593 2.00000 102 -11.0759 2.00000 103 -11.0437 2.00000 104 -10.9910 2.00000 105 -10.9689 2.00000 106 -10.8931 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2.00000 156 -7.6624 2.00000 157 -7.6194 2.00000 158 -7.5728 2.00000 159 -7.5236 2.00000 160 -7.4201 2.00000 161 -7.3905 2.00000 162 -7.3436 2.00000 163 -7.2976 2.00000 164 -7.2178 2.00000 165 -7.1959 2.00000 166 -7.1614 2.00000 167 -7.1372 2.00000 168 -7.1237 2.00000 169 -7.1132 2.00000 170 -7.0974 2.00000 171 -7.0546 2.00000 172 -7.0319 2.00000 173 -7.0195 2.00000 174 -6.9928 2.00000 175 -6.9631 2.00000 176 -6.9381 2.00000 177 -6.9066 2.00000 178 -6.8844 2.00000 179 -6.8526 2.00000 180 -6.8185 2.00000 181 -6.8112 2.00000 182 -6.7931 2.00000 183 -6.7459 2.00000 184 -6.7379 2.00000 185 -6.6910 2.00000 186 -6.6872 2.00000 187 -6.6602 2.00000 188 -6.6391 2.00000 189 -6.5905 2.00000 190 -6.5712 2.00000 191 -6.5249 2.00000 192 -6.4802 2.00000 193 -6.4609 2.00000 194 -6.4430 2.00000 195 -6.3997 2.00000 196 -6.3833 2.00000 197 -6.3776 2.00000 198 -6.3548 2.00000 199 -6.3354 2.00000 200 -6.2937 2.00000 201 -6.2675 2.00000 202 -6.2274 2.00000 203 -6.1956 2.00000 204 -6.1818 2.00000 205 -6.1461 2.00000 206 -6.1266 2.00000 207 -6.1029 2.00000 208 -6.0961 2.00000 209 -6.0469 2.00000 210 -6.0225 2.00000 211 -6.0033 2.00000 212 -5.9923 2.00000 213 -5.9504 2.00000 214 -5.9440 2.00000 215 -5.9155 2.00000 216 -5.9043 2.00000 217 -5.8915 2.00000 218 -5.8690 2.00000 219 -5.8477 2.00000 220 -5.8278 2.00000 221 -5.7975 2.00000 222 -5.7683 2.00000 223 -5.7526 2.00000 224 -5.7137 2.00000 225 -5.6935 2.00000 226 -5.6803 2.00000 227 -5.6379 2.00000 228 -5.6182 2.00000 229 -5.5766 2.00000 230 -5.5535 2.00000 231 -5.5312 2.00000 232 -5.5249 2.00000 233 -5.5177 2.00000 234 -5.4590 2.00000 235 -5.4481 2.00000 236 -5.4001 2.00000 237 -5.3783 2.00000 238 -5.3562 2.00000 239 -5.3296 2.00000 240 -5.3061 2.00000 241 -5.2841 2.00000 242 -5.2564 2.00000 243 -5.2437 2.00000 244 -5.2104 2.00000 245 -5.1981 2.00000 246 -5.1813 2.00000 247 -5.1161 2.00000 248 -5.1029 2.00000 249 -5.0923 2.00000 250 -5.0780 2.00000 251 -5.0560 2.00000 252 -5.0135 2.00000 253 -4.9802 2.00000 254 -4.9642 2.00000 255 -4.9389 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3802.11225 106.26058 -2937.63880 -199.57202 2259.39427 1129.59847 Hartree 6012.86090 9677.10457 6536.61070 -323.47036 1154.68665 215.88115 E(xc) -2772.15629 -2774.01039 -2771.60330 1.00521 5.79851 4.89174 Local -10842.60323-18506.40402-12285.88179 550.06547 -3343.38354 -1265.96931 n-local -1259.64101 -1258.29102 -1257.21462 -8.18490 0.18825 -5.14198 augment 137.11371 139.38683 140.85908 -0.37445 2.29536 0.25040 Kinetic 11609.93541 11702.48078 11655.94613 -17.34006 -82.10246 -75.18922 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.7883742 -17.6582900 -23.1082130 2.1289024 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0.712E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.7361389E-03 (-0.1293732E-01) number of electron 692.0000035 magnetization augmentation part 29.4970835 magnetization free energy = -0.142861033602E+04 energy without entropy= -0.142866078823E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2316565E-03 (-0.2991695E-03) number of electron 692.0000035 magnetization augmentation part 29.4969021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9294 0.9294 free energy = -0.142861056768E+04 energy without entropy= -0.142866106812E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.1696946E-04 (-0.8941595E-05) number of electron 692.0000035 magnetization augmentation part 29.4967774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4063 0.9544 1.8583 free energy = -0.142861055071E+04 energy without entropy= -0.142866101837E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 4) 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-75.05082 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.9592163 -17.7857901 -22.8819783 2.1882913 -3.0282362 4.3600027 in kB -13.6692685 -11.5996103 -14.9232634 1.4271689 -1.9749676 2.8435246 external PRESSURE = -13.3973807 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.002312 -0.003720 10.57694 1.48696 12.67874 -0.011842 0.005218 0.002566 10.21137 1.92972 0.41276 0.004565 -0.003623 -0.019747 11.18107 2.39444 1.30307 -0.002177 -0.008635 -0.009690 12.52532 2.36061 0.92440 0.013191 -0.003485 -0.020544 12.89849 1.89342 13.20319 -0.006243 0.002224 -0.005866 9.78928 3.38328 3.07605 -0.007026 0.008381 -0.011307 8.83823 4.03096 2.28012 0.006021 -0.003926 -0.021034 7.77196 4.71332 2.87330 -0.004084 0.002198 -0.006582 7.64241 4.75610 4.26002 0.010888 -0.002589 -0.006400 8.58943 4.09275 5.05341 -0.000068 0.000335 0.009421 9.65018 3.40691 4.47269 0.004607 -0.002012 -0.010685 5.40829 5.37894 5.43562 0.011490 0.001290 -0.000194 5.13508 6.51827 6.38754 -0.000032 0.007337 0.001239 6.24449 7.37236 6.37730 -0.005534 0.001640 0.005831 7.18554 6.88609 5.34425 -0.001595 -0.011965 -0.001440 6.39142 8.45107 7.24737 0.005419 0.011566 0.003125 5.32361 8.65895 8.10980 -0.004221 -0.002992 -0.004754 4.16894 7.87458 8.06972 -0.000407 0.003006 -0.002638 4.04368 6.77191 7.22025 -0.011618 -0.004017 0.001927 3.16766 8.49833 8.98377 -0.000871 0.001578 -0.001261 5.12643 9.75715 9.08855 -0.001388 0.001276 -0.011298 3.06429 10.78808 10.06432 -0.005431 -0.003365 -0.007456 1.70017 10.94353 9.79436 -0.003466 0.000681 -0.003829 1.03020 12.11230 10.14719 -0.002516 0.004092 -0.005921 1.73258 13.19287 10.68803 0.002118 -0.007747 -0.006556 3.06157 12.99395 11.07739 0.009068 -0.004823 -0.006328 3.72042 11.79691 10.79194 -0.002476 -0.000060 -0.004672 1.49323 3.64761 10.10155 -0.020574 -0.002540 -0.026074 0.09230 3.06939 10.25246 0.014868 0.006735 -0.031934 12.56680 3.59636 9.26277 0.005426 -0.004273 0.000050 12.96474 4.30806 8.18204 0.022705 -0.011673 0.010277 0.90417 4.53021 7.90701 0.015156 -0.000149 -0.004115 1.85989 4.18887 8.80158 -0.012753 -0.007765 0.000869 11.08023 5.87494 7.96534 -0.001078 -0.004297 -0.006570 10.87179 6.99745 7.04530 -0.004638 0.007472 0.015199 11.51634 6.70945 5.83375 -0.001262 0.008739 -0.005032 12.30491 5.46547 6.02424 0.001760 -0.001143 0.003081 11.39064 7.53470 4.71816 0.006620 -0.010977 -0.000006 10.63233 8.68172 4.93051 0.000068 0.000469 -0.015992 10.10997 9.01633 6.18171 -0.000109 -0.005112 -0.001766 10.18882 8.18074 7.28371 -0.007246 0.021159 0.002539 9.33352 10.26487 6.05577 0.003120 0.002919 -0.018693 10.10044 9.66424 3.94856 -0.008018 0.009033 0.020350 8.61496 11.69398 4.16859 -0.012661 0.008883 -0.003346 7.82357 11.58272 3.02086 0.002074 -0.005068 -0.001150 7.03126 12.65419 2.60764 -0.006954 0.007822 -0.006062 7.03098 0.37162 3.35265 0.005727 -0.008741 0.008375 7.86574 0.49638 4.46876 0.008660 -0.007593 -0.000687 8.65797 12.90590 4.87030 0.008430 -0.001579 0.008953 5.58425 1.72725 1.94980 -0.006295 0.015051 -0.001575 4.39581 2.45616 2.05374 -0.010868 0.004875 0.005391 3.75302 2.86856 0.88926 0.011920 -0.009430 -0.003607 4.27816 2.54954 13.17140 0.004946 -0.006350 0.006365 5.46290 1.81739 13.09112 -0.001935 -0.004719 -0.001891 6.13547 1.41243 0.70561 -0.001125 -0.001952 -0.000535 12.06592 6.88275 11.01056 0.002587 0.005217 -0.002655 3.38693 8.49524 1.84881 0.003893 0.013154 0.009092 6.18778 2.14901 8.87985 -0.004424 0.001373 0.004336 8.40096 7.44143 12.42100 0.008354 0.009409 -0.002483 13.38398 13.01804 4.42029 0.002261 0.002207 0.003704 12.28222 1.05602 10.95209 0.000757 -0.003101 0.008709 6.71827 5.63366 4.92241 0.005566 -0.001632 0.003468 3.76906 9.66536 9.52331 -0.002996 -0.002434 -0.006373 12.04802 5.03760 7.37310 0.011366 -0.010459 -0.000679 9.30912 10.57633 4.69162 -0.000703 0.002813 -0.011371 3.78539 11.09644 6.74204 0.009800 0.012903 -0.006988 12.17518 4.86882 12.17259 0.012507 0.001767 0.004838 12.53684 8.98312 10.13040 0.012174 -0.007156 0.015722 3.09409 6.24246 2.44736 -0.010564 0.009560 0.008239 3.32480 10.49226 0.61069 -0.005584 -0.002846 0.003814 12.25546 11.48046 12.71537 -0.018671 -0.015373 0.021757 7.76236 1.04577 10.23323 -0.006850 0.000248 0.005245 4.80234 3.82845 8.02159 0.005928 -0.001111 0.002257 9.75431 5.74173 13.34300 -0.000509 -0.003212 0.000928 6.48686 8.42107 11.45689 0.004337 -0.000401 -0.008559 10.93441 2.76580 2.61959 -0.025644 0.011424 -0.009995 11.94565 11.28665 5.07782 -0.009482 0.004823 0.004361 1.50293 1.27213 4.60785 0.001109 -0.002089 0.003822 10.35122 13.31370 10.36027 -0.000179 -0.001425 -0.004094 2.25639 3.72009 11.07101 0.013161 -0.009720 0.007037 1.23279 1.01278 10.88876 0.000682 -0.008051 -0.010067 4.70834 4.43109 5.14650 -0.008447 -0.006061 -0.000954 8.17913 7.44622 4.90224 -0.004890 0.004688 0.003319 2.02969 8.09735 9.19877 0.002750 -0.005337 -0.002449 5.93912 10.59566 9.43164 0.001887 0.001288 -0.007189 6.20354 1.44314 3.15427 0.011950 -0.009070 -0.000060 10.52863 5.67165 9.04549 0.006725 0.013255 0.011814 13.05570 4.90175 5.24747 -0.013423 -0.000501 0.023445 8.77864 10.88509 6.95975 0.005276 -0.010088 -0.009972 10.24376 9.68249 2.74075 -0.000627 -0.004321 0.019490 1.35438 9.91212 11.98197 0.004258 0.003358 -0.000494 1.03914 5.26857 0.46612 0.006169 -0.000591 0.011767 5.22650 10.36487 2.43181 -0.004936 -0.000909 -0.011083 5.38664 11.62309 4.56569 0.002880 -0.011219 -0.010629 2.22067 9.20780 6.21046 -0.001726 0.000269 0.007669 2.07122 7.93703 4.07990 0.001751 0.015312 0.003206 6.49778 11.56964 6.73519 0.010723 0.000556 -0.004083 7.51986 0.08777 7.74686 0.005367 -0.000313 0.010862 3.60914 1.72264 8.53851 -0.006285 0.002367 0.010473 2.58158 13.15057 7.53266 -0.003541 -0.002122 -0.001934 5.37395 6.19568 9.73998 0.004859 -0.001222 -0.006960 8.93331 3.29804 11.91423 0.000275 -0.000563 0.006794 10.28542 7.69684 0.77612 -0.002836 -0.008069 0.002506 12.02819 9.43370 0.84799 -0.002985 -0.004220 0.015667 10.14954 11.48213 11.10152 0.008282 0.008346 -0.005779 8.41127 9.73735 10.99665 0.004293 0.002766 -0.020273 1.24586 11.85064 0.11596 0.010085 0.003070 0.018092 1.81107 12.53534 2.43299 0.001505 0.001791 0.021252 11.07455 13.06537 3.26038 -0.001303 0.001951 0.016921 10.51752 12.28021 0.98772 0.007007 0.007287 0.019159 1.47492 1.83404 7.64611 -0.000688 -0.006097 -0.004555 10.92692 12.22487 7.74515 -0.005991 -0.001036 0.001731 9.80708 1.11598 12.00504 -0.004833 -0.011213 -0.019773 9.16336 1.88961 0.70926 0.001007 -0.005684 -0.019464 13.28523 2.67741 1.64101 0.003178 -0.006563 -0.011186 0.48681 1.85785 12.95202 0.003454 -0.002008 -0.012799 8.96797 4.06834 1.20225 -0.014272 0.008386 -0.025635 7.05539 5.24624 2.24729 -0.012665 0.013467 -0.005260 8.50023 4.13847 6.14074 0.008923 -0.003090 0.019677 10.39752 2.90326 5.08758 0.008221 -0.004186 -0.006298 7.26538 9.10260 7.25611 -0.007139 -0.006310 -0.003879 3.14828 6.15446 7.20321 -0.003766 -0.002353 -0.002317 1.12489 10.14400 9.33547 -0.005790 -0.010988 -0.004295 13.43173 12.13615 9.98554 -0.003770 -0.005825 -0.005701 3.59014 0.32428 11.59504 0.003560 -0.000988 -0.002224 4.75974 11.67887 11.08654 -0.001201 -0.004786 -0.005445 13.23026 3.36733 11.26148 -0.005494 0.007561 0.017118 11.51022 3.42859 9.46737 -0.000041 0.002695 -0.000244 1.17932 5.00494 6.96504 -0.002759 0.003331 -0.011477 2.91265 4.40357 8.62346 0.004248 0.001778 -0.013668 11.82465 7.28504 3.74964 0.000133 -0.006159 -0.007159 9.73957 8.42835 8.24540 -0.007641 -0.002796 0.014346 7.80344 10.64561 2.46536 -0.003685 -0.008035 0.003590 6.37828 12.53967 1.74418 -0.002621 -0.007905 -0.015491 7.85169 1.43182 5.02409 -0.002579 0.008289 -0.003305 9.28778 13.00021 5.75218 -0.000772 0.008026 0.017974 4.00640 2.70438 3.04175 0.006402 0.002153 0.018705 2.83322 3.45080 0.96606 0.009488 0.001518 0.011658 5.88161 1.54192 12.12300 0.001786 -0.002000 -0.005118 7.07268 0.86266 0.62717 -0.006990 0.001011 0.000336 11.28400 6.63080 10.39707 0.011272 -0.004253 0.002309 3.75937 2.87514 12.27165 -0.004413 -0.002248 -0.002294 ----------------------------------------------------------------------------------- total drift: -0.026498 -0.050270 0.055581 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6105489673 eV energy without entropy= -1428.6610872669 energy(sigma->0) = -1428.62739507 d Force = 0.9363359E-03[ 0.553E-03, 0.132E-02] d Energy = 0.9516973E-03-0.154E-04 d Force = 0.3392048E+00[ 0.338E+00, 0.341E+00] d Ewald = 0.3392043E+00 0.488E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000952 1 .order -0.000936 -0.001319 -0.000553 (g-gl).g = 0.374E-02 g.g = 0.384E-02 gl.gl = 0.686E-02 g(Force) = 0.384E-02 g(Stress)= 0.000E+00 ortho = 0.223E-03 gamma = 0.54567 trial = 0.33306 opt step = 0.57365 (harmonic = 0.57365) maximal distance =0.00246614 next E = -1428.610733 (d E = -0.00114) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1108864E-03 (-0.6774521E-02) number of electron 692.0000036 magnetization augmentation part 29.4968606 magnetization free energy = -0.142861066160E+04 energy without entropy= -0.142866107631E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1235539E-03 (-0.1590765E-03) number of electron 692.0000036 magnetization augmentation part 29.4966440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9154 0.9154 free energy = -0.142861078515E+04 energy without entropy= -0.142866126305E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 3) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.8880415E-05 (-0.4657896E-05) number of electron 692.0000036 magnetization augmentation part 29.4966440 magnetization free energy = -0.142861077627E+04 energy without entropy= -0.142866120663E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1565 2 -55.2418 3 -55.2614 4 -57.1769 5 -55.1043 6 -55.3086 7 -55.3237 8 -55.2072 9 -57.2454 10 -57.2688 11 -55.3602 12 -54.4406 13 -54.3218 14 -55.8692 15 -54.3717 16 -54.4905 17 -55.6873 18 -54.2639 19 -54.3667 20 -55.4131 21 -54.4190 22 -54.2574 23 -57.4334 24 -55.5449 25 -55.5417 26 -57.4760 27 -55.4440 28 -55.5508 29 -55.5160 30 -55.3637 31 -57.4108 32 -57.4610 33 -55.3402 34 -54.1411 35 -54.0935 36 -55.4561 37 -53.9046 38 -54.1620 39 -55.5950 40 -54.1621 41 -54.3348 42 -55.2906 43 -54.2885 44 -54.1471 45 -57.3273 46 -55.3527 47 -55.4338 48 -57.3208 49 -55.2985 50 -55.5031 51 -55.2759 52 -55.2175 53 -56.9625 54 -57.5123 55 -55.4014 56 -54.2294 57 -54.3129 58 -55.7182 59 -54.1969 60 -54.2971 61 -55.9974 62 -54.3961 63 -54.5746 64 -55.4222 65 -54.6788 66 -54.5272 67 -57.2347 68 -55.4066 69 -55.4076 70 -57.2948 71 -55.2468 72 -55.3513 73 -55.3966 74 -55.3265 75 -57.3344 76 -57.1840 77 -55.3190 78 -54.1777 79 -54.2318 80 -55.7578 81 -54.1467 82 -54.2008 83 -56.4587 84 -55.0398 85 -55.0400 86 -56.0536 87 -55.1922 88 -54.6300 89 -57.8743 90 -55.6088 91 -55.6169 92 -57.7321 93 -55.4227 94 -55.4518 95 -55.4341 96 -55.4098 97 -57.3635 98 -57.3105 99 -55.4675 100 -54.5610 101 -54.4492 102 -55.8848 103 -54.3338 104 -54.5359 105 -55.4943 106 -53.8186 107 -53.8789 108 -53.6859 109 -54.0088 110 -54.0789 111 -70.2812 112 -70.6243 113 -70.9117 114 -70.8764 115 -70.7007 116 -70.5690 117 -70.6020 118 -70.6998 119 -71.1944 120 -70.8068 121 -77.2535 122 -75.8475 123 -75.8178 124 -75.9432 125 -76.0038 126 -76.8814 127 -76.1057 128 -76.1950 129 -76.1508 130 -76.1648 131 -77.3035 132 -76.0996 133 -75.9522 134 -75.5371 135 -75.7646 136 -77.1940 137 -75.8660 138 -76.0276 139 -76.0182 140 -75.8876 141 -77.1606 142 -76.6914 143 -76.4552 144 -76.0782 145 -76.0040 146 -37.9566 147 -38.1102 148 -37.6196 149 -37.6299 150 -37.7499 151 -37.7569 152 -37.4859 153 -37.5154 154 -37.7553 155 -37.6554 156 -38.4135 157 -38.2206 158 -37.2981 159 -37.4295 160 -36.9753 161 -37.2971 162 -37.3466 163 -37.4331 164 -37.5840 165 -37.4500 166 -38.2837 167 -38.1154 168 -37.2637 169 -37.7289 170 -37.4197 171 -37.4430 172 -37.6326 173 -37.7351 174 -38.0438 175 -37.8789 176 -38.1788 177 -38.2681 178 -37.2751 179 -37.6836 180 -37.3822 181 -37.2091 182 -37.8835 183 -38.1146 184 -38.1889 185 -37.7568 186 -38.3374 187 -38.3740 188 -37.7167 189 -37.7634 190 -37.6174 191 -37.8291 192 -36.9147 193 -37.0683 194 -37.3552 195 -37.5993 196 -39.8598 197 -36.8447 E-fermi : -0.4172 XC(G=0): -7.3490 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9823 2.00000 2 -22.6629 2.00000 3 -22.6361 2.00000 4 -22.6226 2.00000 5 -22.5921 2.00000 6 -22.5786 2.00000 7 -22.5779 2.00000 8 -22.5377 2.00000 9 -22.4627 2.00000 10 -22.4426 2.00000 11 -22.4016 2.00000 12 -22.3922 2.00000 13 -22.3504 2.00000 14 -22.2864 2.00000 15 -22.2262 2.00000 16 -22.1058 2.00000 17 -22.0921 2.00000 18 -21.9878 2.00000 19 -21.9392 2.00000 20 -21.8916 2.00000 21 -21.8834 2.00000 22 -21.8729 2.00000 23 -21.7948 2.00000 24 -21.7402 2.00000 25 -21.4991 2.00000 26 -20.2734 2.00000 27 -19.9437 2.00000 28 -19.8845 2.00000 29 -19.8733 2.00000 30 -19.7506 2.00000 31 -19.7224 2.00000 32 -19.7088 2.00000 33 -19.6881 2.00000 34 -19.6437 2.00000 35 -19.3829 2.00000 36 -18.1644 2.00000 37 -18.1014 2.00000 38 -17.9543 2.00000 39 -17.9288 2.00000 40 -17.7454 2.00000 41 -17.2819 2.00000 42 -17.1278 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13.34299 -0.004331 -0.001015 -0.002100 6.48697 8.42122 11.45660 -0.000183 0.004282 -0.011011 10.93434 2.76564 2.61918 -0.024537 0.010512 -0.011995 11.94538 11.28686 5.07805 -0.014063 -0.000918 0.003914 1.50302 1.27209 4.60829 0.006708 0.002686 0.001712 10.35131 13.31368 10.36008 -0.004124 -0.003457 -0.004375 2.25672 3.71993 11.07066 0.012092 -0.012478 0.007849 1.23295 1.01274 10.88831 0.001092 -0.006311 -0.008547 4.70824 4.43128 5.14669 -0.022148 -0.023187 -0.005779 8.17904 7.44655 4.90248 -0.013476 0.000998 0.007116 2.02973 8.09704 9.19870 0.006194 -0.003287 -0.002672 5.93917 10.59551 9.43125 0.005888 0.006310 -0.005898 6.20393 1.44325 3.15431 0.003019 -0.001525 -0.008072 10.52860 5.67213 9.04606 0.019628 0.016617 -0.011272 13.05603 4.90114 5.24771 -0.017584 0.002616 0.026996 8.77833 10.88547 6.95974 0.007557 -0.013557 -0.011003 10.24409 9.68208 2.74075 -0.001392 -0.001171 0.006931 1.35480 9.91236 11.98218 0.002426 -0.004079 0.000927 1.03899 5.26835 0.46623 0.008370 0.003754 0.011565 5.22663 10.36514 2.43162 -0.009209 -0.002422 -0.005724 5.38700 11.62301 4.56540 -0.001175 -0.013657 -0.008288 2.22069 9.20758 6.21019 -0.001928 0.001930 0.010021 2.07083 7.93697 4.07991 0.008943 0.023143 0.004540 6.49805 11.56981 6.73516 0.010281 0.000836 -0.004452 7.51995 0.08772 7.74714 0.006814 0.000015 0.011218 3.60909 1.72240 8.53860 -0.006964 0.005617 0.012623 2.58169 13.15061 7.53264 -0.005281 -0.001602 -0.002024 5.37414 6.19596 9.73993 0.004733 -0.003009 -0.007884 8.93322 3.29773 11.91425 -0.001437 0.002084 0.006219 10.28519 7.69671 0.77602 -0.001924 -0.012499 0.007156 12.02803 9.43371 0.84818 0.001685 -0.004434 0.021622 10.14999 11.48218 11.10159 0.005950 0.012904 -0.009906 8.41169 9.73727 10.99646 -0.000861 0.002558 -0.024897 1.24601 11.85094 0.11699 0.013433 -0.000333 0.010972 1.81148 12.53534 2.43333 -0.006003 0.001665 0.021196 11.07403 13.06543 3.26073 0.006395 -0.001176 0.010677 10.51749 12.28049 0.98830 0.010853 0.005421 0.017693 1.47506 1.83398 7.64600 -0.003314 -0.008168 -0.004723 10.92673 12.22479 7.74512 -0.000820 0.003200 0.002146 9.80673 1.11575 12.00493 -0.003154 -0.010728 -0.020454 9.16334 1.88937 0.70855 -0.002136 -0.004344 -0.015092 13.28526 2.67703 1.64021 0.006420 -0.003728 -0.004724 0.48705 1.85786 12.95188 0.000316 -0.002269 -0.013475 8.96753 4.06858 1.20213 -0.013677 0.008535 -0.034618 7.05502 5.24659 2.24745 -0.014891 0.015397 -0.008179 8.50053 4.13830 6.14038 0.007184 -0.001564 0.031637 10.39771 2.90321 5.08699 0.013711 -0.008248 0.000722 7.26537 9.10259 7.25602 -0.007430 -0.006321 -0.003693 3.14805 6.15433 7.20316 0.001205 0.000986 -0.002208 1.12479 10.14379 9.33542 -0.006130 -0.010351 -0.004128 13.43171 12.13603 9.98536 -0.003758 -0.004598 -0.005087 3.59009 0.32398 11.59482 0.006429 0.003242 0.000299 4.75969 11.67866 11.08637 0.000113 -0.004703 -0.005183 13.23025 3.36746 11.26099 -0.005095 0.007840 0.020116 11.50989 3.42871 9.46733 0.007806 0.003147 -0.001132 1.17947 5.00495 6.96467 -0.006913 -0.002027 0.000608 2.91253 4.40349 8.62339 0.016858 0.004225 -0.016736 11.82471 7.28458 3.74981 0.000996 -0.005656 -0.011378 9.73933 8.42868 8.24535 -0.006916 -0.004990 0.015479 7.80347 10.64528 2.46559 -0.004069 -0.006833 0.003824 6.37837 12.53946 1.74396 -0.001641 -0.007751 -0.014062 7.85143 1.43211 5.02374 0.000429 0.010993 0.002069 9.28737 13.00041 5.75212 0.007270 0.006559 0.028063 4.00647 2.70453 3.04180 0.004717 0.002904 0.025617 2.83329 3.45103 0.96633 0.007499 0.002270 0.012075 5.88183 1.54182 12.12305 0.000502 -0.001766 -0.001038 7.07305 0.86236 0.62712 -0.014419 0.005248 0.003540 11.28467 6.63068 10.39732 0.001581 -0.007036 -0.005223 3.75901 2.87514 12.27186 -0.004668 -0.001473 -0.006151 ----------------------------------------------------------------------------------- total drift: -0.031438 -0.043925 0.047406 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6107762696 eV energy without entropy= -1428.6612066327 energy(sigma->0) = -1428.62758639 d Force = 0.2206572E-03[ 0.416E-04, 0.400E-03] d Energy = 0.2273023E-03-0.665E-05 d Force = 0.2430562E+00[ 0.242E+00, 0.244E+00] d Ewald = 0.2430560E+00 0.191E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.6514184E-03 (-0.1538937E-01) number of electron 692.0000036 magnetization augmentation part 29.4966133 magnetization free energy = -0.142861143657E+04 energy without entropy= -0.142866192527E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2535186E-03 (-0.3327197E-03) number of electron 692.0000036 magnetization augmentation part 29.4959263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9933 0.9933 free energy = -0.142861169009E+04 energy without entropy= -0.142866215836E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1458664E-04 (-0.1038138E-04) number of electron 692.0000036 magnetization augmentation part 29.4960474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4369 1.0164 1.8575 free energy = -0.142861167550E+04 energy without entropy= -0.142866213482E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.1121880E-05 (-0.3977517E-05) number of electron 692.0000036 magnetization augmentation part 29.4960474 magnetization free energy = -0.142861167438E+04 energy without entropy= -0.142866220296E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1558 2 -55.2401 3 -55.2597 4 -57.1757 5 -55.1035 6 -55.3077 7 -55.3227 8 -55.2061 9 -57.2453 10 -57.2673 11 -55.3597 12 -54.4401 13 -54.3211 14 -55.8698 15 -54.3714 16 -54.4901 17 -55.6876 18 -54.2636 19 -54.3664 20 -55.4126 21 -54.4189 22 -54.2572 23 -57.4329 24 -55.5445 25 -55.5411 26 -57.4761 27 -55.4435 28 -55.5505 29 -55.5158 30 -55.3636 31 -57.4106 32 -57.4612 33 -55.3396 34 -54.1409 35 -54.0926 36 -55.4554 37 -53.9047 38 -54.1622 39 -55.5943 40 -54.1617 41 -54.3347 42 -55.2902 43 -54.2878 44 -54.1457 45 -57.3259 46 -55.3523 47 -55.4333 48 -57.3202 49 -55.2981 50 -55.5027 51 -55.2754 52 -55.2173 53 -56.9617 54 -57.5131 55 -55.4012 56 -54.2287 57 -54.3122 58 -55.7186 59 -54.1968 60 -54.2968 61 -55.9984 62 -54.3968 63 -54.5757 64 -55.4238 65 -54.6803 66 -54.5285 67 -57.2346 68 -55.4062 69 -55.4065 70 -57.2951 71 -55.2459 72 -55.3504 73 -55.3957 74 -55.3263 75 -57.3337 76 -57.1835 77 -55.3187 78 -54.1775 79 -54.2316 80 -55.7581 81 -54.1468 82 -54.2008 83 -56.4583 84 -55.0417 85 -55.0403 86 -56.0530 87 -55.1931 88 -54.6303 89 -57.8742 90 -55.6095 91 -55.6178 92 -57.7326 93 -55.4235 94 -55.4527 95 -55.4347 96 -55.4102 97 -57.3640 98 -57.3102 99 -55.4688 100 -54.5617 101 -54.4504 102 -55.8861 103 -54.3348 104 -54.5364 105 -55.4962 106 -53.8197 107 -53.8796 108 -53.6879 109 -54.0099 110 -54.0796 111 -70.2806 112 -70.6230 113 -70.9123 114 -70.8763 115 -70.7005 116 -70.5683 117 -70.6047 118 -70.6999 119 -71.1923 120 -70.8092 121 -77.2551 122 -75.8472 123 -75.8198 124 -75.9453 125 -76.0016 126 -76.8815 127 -76.1037 128 -76.1959 129 -76.1510 130 -76.1639 131 -77.3050 132 -76.0981 133 -75.9510 134 -75.5371 135 -75.7600 136 -77.1953 137 -75.8622 138 -76.0289 139 -76.0177 140 -75.8873 141 -77.1627 142 -76.6927 143 -76.4572 144 -76.0780 145 -76.0007 146 -37.9572 147 -38.1118 148 -37.6185 149 -37.6326 150 -37.7519 151 -37.7604 152 -37.4832 153 -37.5143 154 -37.7544 155 -37.6542 156 -38.4146 157 -38.2215 158 -37.2989 159 -37.4284 160 -36.9738 161 -37.2976 162 -37.3471 163 -37.4302 164 -37.5828 165 -37.4541 166 -38.2882 167 -38.1216 168 -37.2605 169 -37.7286 170 -37.4216 171 -37.4411 172 -37.6305 173 -37.7336 174 -38.0430 175 -37.8780 176 -38.1835 177 -38.2700 178 -37.2724 179 -37.6836 180 -37.3826 181 -37.2088 182 -37.8792 183 -38.1157 184 -38.1906 185 -37.7535 186 -38.3359 187 -38.3720 188 -37.7169 189 -37.7613 190 -37.6146 191 -37.8293 192 -36.9140 193 -37.0667 194 -37.3536 195 -37.6008 196 -39.8608 197 -36.8404 E-fermi : -0.4172 XC(G=0): -7.3490 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9840 2.00000 2 -22.6634 2.00000 3 -22.6377 2.00000 4 -22.6229 2.00000 5 -22.5912 2.00000 6 -22.5788 2.00000 7 -22.5764 2.00000 8 -22.5359 2.00000 9 -22.4676 2.00000 10 -22.4399 2.00000 11 -22.4003 2.00000 12 -22.3924 2.00000 13 -22.3500 2.00000 14 -22.2858 2.00000 15 -22.2285 2.00000 16 -22.1045 2.00000 17 -22.0908 2.00000 18 -21.9844 2.00000 19 -21.9351 2.00000 20 -21.8928 2.00000 21 -21.8824 2.00000 22 -21.8660 2.00000 23 -21.7941 2.00000 24 -21.7439 2.00000 25 -21.4877 2.00000 26 -20.2713 2.00000 27 -19.9444 2.00000 28 -19.8833 2.00000 29 -19.8742 2.00000 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2.00000 129 -9.3352 2.00000 130 -9.2232 2.00000 131 -9.1717 2.00000 132 -9.1154 2.00000 133 -9.0937 2.00000 134 -9.0414 2.00000 135 -8.9497 2.00000 136 -8.8646 2.00000 137 -8.8170 2.00000 138 -8.8023 2.00000 139 -8.7923 2.00000 140 -8.7088 2.00000 141 -8.6948 2.00000 142 -8.4664 2.00000 143 -8.4023 2.00000 144 -8.3470 2.00000 145 -8.2827 2.00000 146 -8.1401 2.00000 147 -8.1031 2.00000 148 -8.0796 2.00000 149 -8.0120 2.00000 150 -7.9000 2.00000 151 -7.8590 2.00000 152 -7.8383 2.00000 153 -7.7934 2.00000 154 -7.7774 2.00000 155 -7.7025 2.00000 156 -7.6623 2.00000 157 -7.6185 2.00000 158 -7.5709 2.00000 159 -7.5232 2.00000 160 -7.4196 2.00000 161 -7.3907 2.00000 162 -7.3426 2.00000 163 -7.2970 2.00000 164 -7.2175 2.00000 165 -7.1952 2.00000 166 -7.1608 2.00000 167 -7.1375 2.00000 168 -7.1236 2.00000 169 -7.1136 2.00000 170 -7.0974 2.00000 171 -7.0546 2.00000 172 -7.0319 2.00000 173 -7.0193 2.00000 174 -6.9949 2.00000 175 -6.9630 2.00000 176 -6.9375 2.00000 177 -6.9076 2.00000 178 -6.8845 2.00000 179 -6.8522 2.00000 180 -6.8183 2.00000 181 -6.8117 2.00000 182 -6.7933 2.00000 183 -6.7459 2.00000 184 -6.7375 2.00000 185 -6.6914 2.00000 186 -6.6874 2.00000 187 -6.6595 2.00000 188 -6.6389 2.00000 189 -6.5903 2.00000 190 -6.5706 2.00000 191 -6.5243 2.00000 192 -6.4790 2.00000 193 -6.4607 2.00000 194 -6.4425 2.00000 195 -6.3996 2.00000 196 -6.3825 2.00000 197 -6.3779 2.00000 198 -6.3549 2.00000 199 -6.3360 2.00000 200 -6.2944 2.00000 201 -6.2667 2.00000 202 -6.2263 2.00000 203 -6.1962 2.00000 204 -6.1813 2.00000 205 -6.1470 2.00000 206 -6.1259 2.00000 207 -6.1035 2.00000 208 -6.0957 2.00000 209 -6.0469 2.00000 210 -6.0235 2.00000 211 -6.0041 2.00000 212 -5.9932 2.00000 213 -5.9508 2.00000 214 -5.9442 2.00000 215 -5.9153 2.00000 216 -5.9040 2.00000 217 -5.8917 2.00000 218 -5.8688 2.00000 219 -5.8476 2.00000 220 -5.8281 2.00000 221 -5.7968 2.00000 222 -5.7684 2.00000 223 -5.7527 2.00000 224 -5.7135 2.00000 225 -5.6934 2.00000 226 -5.6801 2.00000 227 -5.6375 2.00000 228 -5.6178 2.00000 229 -5.5764 2.00000 230 -5.5532 2.00000 231 -5.5303 2.00000 232 -5.5241 2.00000 233 -5.5174 2.00000 234 -5.4594 2.00000 235 -5.4485 2.00000 236 -5.4010 2.00000 237 -5.3788 2.00000 238 -5.3567 2.00000 239 -5.3291 2.00000 240 -5.3059 2.00000 241 -5.2844 2.00000 242 -5.2559 2.00000 243 -5.2437 2.00000 244 -5.2101 2.00000 245 -5.1990 2.00000 246 -5.1811 2.00000 247 -5.1158 2.00000 248 -5.1021 2.00000 249 -5.0915 2.00000 250 -5.0763 2.00000 251 -5.0555 2.00000 252 -5.0119 2.00000 253 -4.9792 2.00000 254 -4.9635 2.00000 255 -4.9375 2.00000 256 -4.9209 2.00000 257 -4.8540 2.00000 258 -4.8414 2.00000 259 -4.8151 2.00000 260 -4.7799 2.00000 261 -4.7665 2.00000 262 -4.7405 2.00000 263 -4.6931 2.00000 264 -4.6400 2.00000 265 -4.6315 2.00000 266 -4.5633 2.00000 267 -4.4886 2.00000 268 -4.3969 2.00000 269 -4.3514 2.00000 270 -4.3181 2.00000 271 -4.2928 2.00000 272 -4.1475 2.00000 273 -4.1400 2.00000 274 -4.1116 2.00000 275 -4.0815 2.00000 276 -3.9884 2.00000 277 -3.9865 2.00000 278 -3.8629 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-.183E+01 0.485E+01 -.100E-02 0.428E-03 -.125E-02 ----------------------------------------------------------------------------------------------- 0.902E+01 0.478E+01 0.602E+02 -.154E-11 0.130E-11 -.132E-11 -.904E+01 -.482E+01 -.602E+02 -.159E-01 -.627E-02 0.196E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60302 5.98974 11.92918 0.012753 0.008603 0.002634 0.29798 6.68820 12.53047 0.005038 0.002519 0.004838 0.38771 7.96248 11.95186 0.013206 0.008708 0.009793 12.78043 8.07801 10.91759 0.009633 -0.004666 0.008815 1.31137 8.90525 12.39121 -0.006683 0.002111 -0.005409 2.12021 8.49096 13.44352 -0.006792 -0.002534 0.002150 2.04344 7.20765 0.46563 -0.009616 -0.003858 -0.002307 1.13704 6.25525 0.01423 -0.006795 -0.003519 0.003137 2.89029 7.17594 1.68612 0.001787 0.005692 0.001192 3.01211 9.32104 0.75198 -0.001030 -0.012131 0.005615 3.65230 9.07028 3.12449 0.003361 0.011976 0.011750 4.58859 10.09320 3.26961 0.002466 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----------------------------------------------------------------------------------- total drift: -0.030366 -0.045905 0.059068 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6116743785 eV energy without entropy= -1428.6622029615 energy(sigma->0) = -1428.62851724 d Force = 0.8699480E-03[ 0.512E-03, 0.123E-02] d Energy = 0.8981089E-03-0.282E-04 d Force =-0.3141377E+00[-0.315E+00,-0.313E+00] d Ewald =-0.3141386E+00 0.920E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000898 1 .order -0.000870 -0.001228 -0.000512 (g-gl).g = 0.332E-02 g.g = 0.338E-02 gl.gl = 0.384E-02 g(Force) = 0.338E-02 g(Stress)= 0.000E+00 ortho = 0.173E-03 gamma = 0.86450 trial = 0.34767 opt step = 0.59575 (harmonic = 0.59575) maximal distance =0.00252948 next E = -1428.611829 (d E = -0.00105) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.9870253E-04 (-0.7883053E-02) number of electron 692.0000037 magnetization augmentation part 29.4962571 magnetization free energy = -0.142861177420E+04 energy without entropy= -0.142866227346E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1345615E-03 (-0.1747559E-03) number of electron 692.0000037 magnetization augmentation part 29.4956487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9586 0.9586 free energy = -0.142861190876E+04 energy without entropy= -0.142866244393E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 3) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.7458424E-05 (-0.5164957E-05) number of electron 692.0000037 magnetization augmentation part 29.4956487 magnetization free energy = -0.142861190131E+04 energy without entropy= -0.142866240729E+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 -57.1561 2 -55.2399 3 -55.2590 4 -57.1756 5 -55.1034 6 -55.3073 7 -55.3223 8 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-0.016083 -0.047141 -0.021239 5.13495 6.51849 6.38783 -0.011778 -0.004467 0.001871 6.24410 7.37245 6.37792 0.010282 0.002348 -0.005549 7.18526 6.88610 5.34476 -0.000450 -0.005317 0.004169 6.39160 8.45161 7.24741 -0.017410 -0.018039 -0.007187 5.32340 8.65895 8.10904 -0.000508 0.002709 -0.004012 4.16885 7.87473 8.06900 -0.014976 -0.011257 -0.004136 4.04298 6.77155 7.22014 0.002187 0.006620 0.001133 3.16753 8.49819 8.98302 0.005980 0.000729 -0.001606 5.12642 9.75706 9.08701 -0.003776 0.013945 0.005733 3.06398 10.78773 10.06337 -0.002779 0.001853 -0.004470 1.69975 10.94321 9.79384 -0.004461 -0.010224 -0.009582 1.03004 12.11234 10.14658 -0.005014 -0.013278 -0.011321 1.73284 13.19245 10.68706 0.000485 -0.001651 -0.006645 3.06192 12.99329 11.07647 -0.005086 0.005301 -0.004451 3.72033 11.79652 10.79118 0.003628 -0.015839 -0.010482 1.49333 3.64689 10.09993 0.039702 0.012805 0.045528 0.09317 3.06998 10.25049 -0.018205 -0.018739 0.035370 12.56657 3.59575 9.26232 0.006214 0.002871 -0.001884 12.96546 4.30774 8.18253 0.004061 0.011504 -0.024845 0.90495 4.53018 7.90660 -0.014136 0.003379 -0.023081 1.85998 4.18835 8.80104 0.021812 -0.001572 -0.007513 11.08027 5.87519 7.96613 0.010635 0.004082 -0.006781 10.87196 6.99765 7.04622 -0.000540 0.016653 -0.019062 11.51675 6.70927 5.83372 -0.010987 0.003973 0.032383 12.30558 5.46495 6.02405 -0.033629 0.017108 0.051860 11.39080 7.53386 4.71832 -0.004587 0.015905 -0.017975 10.63218 8.68157 4.92993 -0.001540 -0.009864 0.028380 10.10958 9.01638 6.18174 0.003943 0.003629 -0.026854 10.18838 8.18131 7.28395 0.001641 0.000050 0.012424 9.33295 10.26554 6.05548 0.009459 -0.013396 -0.006818 10.10026 9.66414 3.94900 0.000129 0.004702 -0.016310 8.61419 11.69410 4.16891 -0.001489 -0.001721 -0.006777 7.82349 11.58206 3.02093 -0.013024 0.019533 -0.006762 7.03139 12.65421 2.60713 -0.000660 -0.006363 -0.001081 7.03157 0.37180 3.35285 0.003603 -0.029619 -0.015518 7.86642 0.49643 4.46903 -0.010005 0.008855 -0.007794 8.65774 12.90573 4.87089 0.001578 0.010229 0.003131 5.58420 1.72776 1.95003 0.014337 -0.007352 0.005633 4.39535 2.45627 2.05438 0.012836 -0.000871 0.011587 3.75313 2.86844 0.88987 -0.003961 0.000879 -0.004218 4.27806 2.54921 13.17198 0.003587 -0.007165 -0.009646 5.46304 1.81669 13.09162 -0.000676 -0.005818 -0.010780 6.13595 1.41139 0.70612 -0.021786 0.016576 -0.010616 12.06703 6.88250 11.01140 -0.000199 -0.006768 0.002114 3.38508 8.49616 1.84951 0.016339 0.013126 0.008110 6.18763 2.14878 8.88054 -0.003565 0.002390 0.003195 8.40147 7.44188 12.42047 -0.000557 -0.006147 -0.006889 13.38320 13.01857 4.42180 0.005438 0.007341 -0.006260 12.28220 1.05630 10.95093 0.001190 -0.001571 0.006505 6.71863 5.63354 4.92297 0.000679 -0.007779 0.001679 3.76898 9.66536 9.52203 -0.009678 0.000955 -0.002630 12.04827 5.03788 7.37379 0.014924 -0.014374 0.002471 9.30870 10.57660 4.69149 0.003789 -0.005741 -0.009201 3.78564 11.09743 6.74091 -0.002797 -0.003007 -0.000889 12.17618 4.86827 12.17298 0.007509 -0.008064 0.005821 12.53896 8.98300 10.13229 -0.005590 0.018668 -0.015883 3.09253 6.24287 2.44772 -0.002802 -0.003672 0.024966 3.32487 10.49292 0.61150 -0.010268 -0.007174 0.000193 12.25510 11.48084 12.71781 -0.001471 -0.004208 0.008101 7.76169 1.04507 10.23410 -0.016521 0.019970 0.001208 4.80297 3.82953 8.02200 -0.001162 -0.007865 -0.007810 9.75369 5.74072 13.34291 -0.002568 0.005136 -0.000517 6.48720 8.42168 11.45567 0.011785 -0.014132 -0.006677 10.93348 2.76561 2.61793 -0.010336 0.003908 -0.023157 11.94441 11.28729 5.07867 -0.000097 0.024813 0.013401 1.50340 1.27207 4.60928 -0.013189 -0.013950 0.017378 10.35139 13.31354 10.35955 0.003841 -0.000921 -0.010489 2.25777 3.71924 11.07014 -0.041423 -0.019245 -0.057104 1.23331 1.01248 10.88711 0.001376 0.000848 -0.003957 4.70738 4.43102 5.14692 0.032120 0.045280 0.013633 8.17846 7.44730 4.90319 -0.003535 0.001044 -0.000862 2.02999 8.09627 9.19848 0.000987 -0.001585 -0.000792 5.93944 10.59536 9.43024 -0.004978 -0.001900 -0.009918 6.20486 1.44344 3.15416 -0.003166 0.006260 -0.000771 10.52910 5.67364 9.04693 0.009959 0.002013 0.006797 13.05624 4.89992 5.24899 0.005127 -0.008845 -0.006106 8.77789 10.88589 6.95942 0.010646 -0.015751 -0.016562 10.24475 9.68116 2.74096 -0.011220 0.005744 0.039376 1.35577 9.91275 11.98266 -0.000285 -0.004019 -0.002134 1.03891 5.26801 0.46681 0.007831 -0.002594 0.014066 5.22666 10.36563 2.43103 -0.015447 -0.005394 0.000613 5.38775 11.62242 4.56456 0.005838 -0.000711 -0.002822 2.22069 9.20716 6.20989 -0.007121 0.003110 0.018198 2.07025 7.93752 4.08004 0.000958 0.012817 -0.000299 6.49893 11.57020 6.73496 -0.000530 0.008755 -0.002112 7.52034 0.08761 7.74805 0.001766 -0.001801 0.009161 3.60880 1.72205 8.53914 -0.000394 0.003238 0.011094 2.58180 13.15066 7.53255 0.003270 0.000564 -0.003183 5.37466 6.19648 9.73961 -0.000716 0.000100 -0.011651 8.93299 3.29714 11.91448 -0.000577 0.000013 0.005887 10.28465 7.69609 0.77602 -0.000055 -0.013343 0.010438 12.02773 9.43359 0.84919 0.002705 -0.000468 0.021332 10.15113 11.48266 11.10145 0.004379 0.007267 -0.003705 8.41257 9.73719 10.99535 -0.000656 -0.000572 -0.021656 1.24672 11.85156 0.11952 0.010817 -0.004320 0.007545 1.81218 12.53537 2.43467 -0.027504 0.001426 0.018613 11.07309 13.06554 3.26179 0.011519 -0.003374 0.006458 10.51773 12.28124 0.99006 -0.009601 -0.001052 0.004871 1.47526 1.83361 7.64562 0.009582 0.002181 -0.003940 10.92630 12.22470 7.74511 -0.019218 -0.010474 0.004043 9.80589 1.11495 12.00410 0.009312 -0.003775 -0.011169 9.16322 1.88874 0.70658 -0.000243 -0.002021 -0.011003 13.28551 2.67611 1.63838 0.011075 -0.000086 0.001350 0.48756 1.85782 12.95118 -0.014849 -0.003159 -0.015203 8.96621 4.06932 1.20088 -0.009643 0.004438 -0.026079 7.05379 5.24777 2.24756 -0.005713 0.008232 -0.003027 8.50138 4.13790 6.14051 0.005496 0.000136 0.021066 10.39851 2.90287 5.08575 0.008842 -0.005509 -0.003229 7.26514 9.10238 7.25570 0.011624 0.009723 -0.001803 3.14759 6.15409 7.20299 -0.002428 -0.001102 -0.001691 1.12440 10.14304 9.33519 -0.000296 0.000940 0.001190 13.43155 12.13564 9.98484 -0.002830 -0.001757 -0.003854 3.59015 0.32344 11.59435 0.007625 0.003961 0.000187 4.75960 11.67806 11.08586 -0.001420 -0.004475 -0.005962 13.23008 3.36798 11.26052 0.010358 -0.002094 -0.011806 11.50940 3.42905 9.46723 0.018114 0.001738 -0.001528 1.17960 5.00492 6.96390 -0.005856 -0.003635 0.006338 2.91275 4.40345 8.62274 0.002014 -0.001362 -0.010306 11.82486 7.28342 3.74985 -0.001906 -0.002829 -0.004417 9.73861 8.42925 8.24569 -0.002183 -0.006051 0.004957 7.80340 10.64437 2.46619 -0.003752 -0.002819 0.004069 6.37851 12.53880 1.74310 0.005321 -0.000289 -0.001006 7.85088 1.43304 5.02305 0.005405 -0.005645 -0.002133 9.28669 13.00102 5.75277 0.009989 0.000985 0.027231 4.00676 2.70494 3.04264 0.005047 0.001887 0.016869 2.83365 3.45157 0.96726 0.014337 -0.003946 0.006553 5.88231 1.54154 12.12313 -0.006731 0.000860 0.007362 7.07344 0.86187 0.62712 -0.013518 0.004369 0.005609 11.28615 6.63022 10.39769 -0.008723 -0.008529 -0.011744 3.75811 2.87509 12.27213 0.010825 -0.009953 0.013644 ----------------------------------------------------------------------------------- total drift: -0.035569 -0.040623 0.053406 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6119013060 eV energy without entropy= -1428.6624072902 energy(sigma->0) = -1428.62873663 d Force = 0.2086743E-03[ 0.523E-04, 0.365E-03] d Energy = 0.2269275E-03-0.183E-04 d Force =-0.2252289E+00[-0.226E+00,-0.225E+00] d Ewald =-0.2252282E+00-0.652E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5695146E-03 (-0.1230546E-01) number of electron 692.0000036 magnetization augmentation part 29.4968206 magnetization free energy = -0.142861247828E+04 energy without entropy= -0.142866305991E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2069708E-03 (-0.2694912E-03) number of electron 692.0000036 magnetization augmentation part 29.4962489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0071 1.0071 free energy = -0.142861268525E+04 energy without entropy= -0.142866324270E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1279305E-04 (-0.8075718E-05) number of electron 692.0000036 magnetization augmentation part 29.4965142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4781 1.0127 1.9436 free energy = -0.142861267246E+04 energy without entropy= -0.142866323041E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.1509499E-05 (-0.3384354E-05) number of electron 692.0000036 magnetization augmentation part 29.4965142 magnetization free energy = -0.142861267095E+04 energy without entropy= -0.142866327796E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1558 2 -55.2396 3 -55.2586 4 -57.1749 5 -55.1031 6 -55.3074 7 -55.3224 8 -55.2060 9 -57.2454 10 -57.2655 11 -55.3581 12 -54.4392 13 -54.3201 14 -55.8699 15 -54.3709 16 -54.4891 17 -55.6878 18 -54.2632 19 -54.3665 20 -55.4121 21 -54.4187 22 -54.2569 23 -57.4321 24 -55.5437 25 -55.5400 26 -57.4757 27 -55.4428 28 -55.5498 29 -55.5148 30 -55.3631 31 -57.4105 32 -57.4610 33 -55.3397 34 -54.1414 35 -54.0925 36 -55.4558 37 -53.9050 38 -54.1630 39 -55.5957 40 -54.1624 41 -54.3348 42 -55.2901 43 -54.2880 44 -54.1457 45 -57.3246 46 -55.3514 47 -55.4324 48 -57.3188 49 -55.2972 50 -55.5020 51 -55.2749 52 -55.2170 53 -56.9604 54 -57.5123 55 -55.4010 56 -54.2286 57 -54.3120 58 -55.7198 59 -54.1972 60 -54.2969 61 -55.9997 62 -54.3984 63 -54.5780 64 -55.4253 65 -54.6825 66 -54.5305 67 -57.2340 68 -55.4047 69 -55.4045 70 -57.2946 71 -55.2446 72 -55.3489 73 -55.3941 74 -55.3252 75 -57.3322 76 -57.1829 77 -55.3180 78 -54.1772 79 -54.2315 80 -55.7583 81 -54.1468 82 -54.2005 83 -56.4575 84 -55.0408 85 -55.0401 86 -56.0525 87 -55.1933 88 -54.6298 89 -57.8761 90 -55.6100 91 -55.6187 92 -57.7323 93 -55.4245 94 -55.4525 95 -55.4345 96 -55.4109 97 -57.3640 98 -57.3092 99 -55.4702 100 -54.5632 101 -54.4518 102 -55.8861 103 -54.3361 104 -54.5384 105 -55.4952 106 -53.8196 107 -53.8794 108 -53.6873 109 -54.0094 110 -54.0789 111 -70.2817 112 -70.6219 113 -70.9131 114 -70.8764 115 -70.6984 116 -70.5671 117 -70.6052 118 -70.6993 119 -71.1912 120 -70.8106 121 -77.2545 122 -75.8469 123 -75.8181 124 -75.9458 125 -75.9991 126 -76.8813 127 -76.1036 128 -76.1955 129 -76.1508 130 -76.1638 131 -77.3049 132 -76.0984 133 -75.9511 134 -75.5367 135 -75.7620 136 -77.1950 137 -75.8642 138 -76.0289 139 -76.0163 140 -75.8877 141 -77.1593 142 -76.6957 143 -76.4546 144 -76.0790 145 -75.9998 146 -37.9578 147 -38.1135 148 -37.6200 149 -37.6340 150 -37.7529 151 -37.7636 152 -37.4819 153 -37.5126 154 -37.7526 155 -37.6523 156 -38.4149 157 -38.2215 158 -37.2970 159 -37.4256 160 -36.9702 161 -37.2948 162 -37.3472 163 -37.4303 164 -37.5847 165 -37.4589 166 -38.2920 167 -38.1250 168 -37.2598 169 -37.7289 170 -37.4214 171 -37.4416 172 -37.6278 173 -37.7309 174 -38.0398 175 -37.8749 176 -38.1854 177 -38.2708 178 -37.2704 179 -37.6840 180 -37.3820 181 -37.2090 182 -37.8743 183 -38.1171 184 -38.1938 185 -37.7503 186 -38.3352 187 -38.3709 188 -37.7169 189 -37.7600 190 -37.6132 191 -37.8287 192 -36.9118 193 -37.0660 194 -37.3528 195 -37.6003 196 -39.8617 197 -36.8360 E-fermi : -0.4167 XC(G=0): -7.3490 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9843 2.00000 2 -22.6629 2.00000 3 -22.6382 2.00000 4 -22.6237 2.00000 5 -22.5909 2.00000 6 -22.5756 2.00000 7 -22.5743 2.00000 8 -22.5374 2.00000 9 -22.4655 2.00000 10 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6.71874 5.63344 4.92320 0.005419 -0.011896 -0.004083 3.76881 9.66535 9.52156 -0.006072 0.004391 -0.000285 12.04864 5.03771 7.37402 -0.006619 0.003907 0.002272 9.30864 10.57659 4.69127 -0.002039 0.000633 -0.003706 3.78572 11.09775 6.74052 -0.003768 -0.004490 0.003517 12.17663 4.86799 12.17319 0.012174 0.006696 0.002752 12.53961 8.98310 10.13280 -0.004282 0.000855 -0.003550 3.09196 6.24304 2.44814 -0.002475 0.008384 0.014783 3.32475 10.49305 0.61177 -0.012169 -0.010927 -0.002189 12.25488 11.48082 12.71873 0.006074 0.001311 0.004165 7.76128 1.04505 10.23443 -0.010298 0.011331 0.004046 4.80321 3.82974 8.02208 -0.002257 -0.010508 -0.010073 9.75345 5.74046 13.34286 0.000223 0.009010 0.001678 6.48745 8.42172 11.45517 0.010999 -0.011481 -0.005208 10.93296 2.76565 2.61710 -0.005761 0.004703 -0.015312 11.94397 11.28777 5.07911 -0.005693 0.012101 0.008856 1.50342 1.27190 4.60994 -0.000578 -0.002646 0.007599 10.35147 13.31347 10.35919 0.004270 0.000498 -0.009111 2.25777 3.71869 11.06923 -0.004763 -0.013908 -0.007411 1.23350 1.01237 10.88652 0.000674 0.001814 -0.001645 4.70737 4.43144 5.14719 0.005642 0.003042 -0.001375 8.17816 7.44765 4.90350 0.000791 -0.000427 -0.004497 2.03012 8.09590 9.19837 0.000926 0.000933 0.000077 5.93951 10.59527 9.42966 -0.003150 0.003223 -0.006703 6.20525 1.44360 3.15409 0.001714 -0.001435 0.003669 10.52945 5.67435 9.04741 0.008893 -0.002932 0.005075 13.05639 4.89926 5.24950 -0.020425 0.014083 0.015089 8.77782 10.88590 6.95908 0.008922 -0.013344 -0.012437 10.24492 9.68080 2.74152 -0.008784 0.008342 0.007661 1.35621 9.91289 11.98286 -0.002128 -0.004382 -0.003839 1.03896 5.26782 0.46723 0.007417 -0.002192 0.013531 5.22649 10.36580 2.43077 -0.011995 -0.004272 -0.004494 5.38816 11.62215 4.56413 0.005170 0.001316 -0.000525 2.22060 9.20701 6.20997 -0.007472 0.003919 0.018392 2.07000 7.93792 4.08010 -0.000654 0.009529 -0.003321 6.49932 11.57048 6.73484 -0.001129 0.006588 -0.003185 7.52054 0.08754 7.74858 -0.001740 -0.002328 0.007826 3.60866 1.72193 8.53952 0.002983 0.000967 0.009117 2.58188 13.15068 7.53247 0.006633 0.000998 -0.003825 5.37489 6.19672 9.73932 -0.001243 -0.000277 -0.012176 8.93288 3.29687 11.91466 -0.002026 0.001374 0.004900 10.28440 7.69564 0.77614 0.001196 -0.002993 0.003051 12.02763 9.43353 0.84991 -0.003562 0.001255 0.014197 10.15171 11.48297 11.10134 0.004434 -0.001390 0.004062 8.41296 9.73714 10.99458 0.009706 -0.001421 -0.011256 1.24717 11.85180 0.12077 0.009677 -0.005663 0.006149 1.81218 12.53540 2.43550 -0.024479 0.002305 0.022182 11.07280 13.06555 3.26235 0.008152 -0.001363 0.010903 10.51773 12.28157 0.99092 -0.015963 -0.002934 0.001261 1.47547 1.83346 7.64540 0.011495 0.004455 -0.002677 10.92588 12.22453 7.74515 -0.015028 -0.006971 0.004300 9.80562 1.11453 12.00359 0.009106 -0.003861 -0.013672 9.16316 1.88842 0.70556 -0.004060 -0.001180 -0.007887 13.28576 2.67569 1.63756 0.008563 0.000055 0.000674 0.48762 1.85776 12.95069 -0.013730 -0.004151 -0.018299 8.96550 4.06971 1.20000 -0.008598 0.002302 -0.014121 7.05316 5.24840 2.24758 0.004031 0.000684 0.003502 8.50183 4.13771 6.14082 0.006541 -0.000407 0.004149 10.39899 2.90265 5.08514 -0.000777 0.000937 -0.012492 7.26517 9.10240 7.25553 0.008706 0.008292 -0.001099 3.14735 6.15396 7.20289 -0.002248 -0.000616 -0.001302 1.12422 10.14271 9.33509 -0.000152 0.001433 0.001195 13.43144 12.13544 9.98456 -0.003761 -0.000819 -0.003740 3.59027 0.32323 11.59414 0.006121 0.002090 -0.001469 4.75955 11.67773 11.08555 -0.000717 -0.005083 -0.006124 13.23013 3.36819 11.26017 0.011392 -0.003920 -0.013432 11.50938 3.42923 9.46716 0.017835 0.001503 -0.001950 1.17958 5.00487 6.96363 -0.003372 0.000045 -0.000613 2.91288 4.40341 8.62232 0.001560 -0.002257 -0.009418 11.82491 7.28285 3.74982 -0.003165 -0.000851 -0.003087 9.73825 8.42944 8.24591 -0.000527 -0.005931 0.001597 7.80333 10.64392 2.46651 -0.004215 0.003943 0.005770 6.37864 12.53850 1.74269 0.007450 0.002913 0.003797 7.85069 1.43341 5.02271 0.005740 -0.009871 -0.004142 9.28650 13.00131 5.75339 0.005793 -0.001736 0.018954 4.00696 2.70515 3.04322 0.006527 0.000641 0.009694 2.83399 3.45177 0.96776 0.012001 -0.003427 0.003762 5.88245 1.54142 12.12325 -0.006957 -0.000028 0.004806 7.07346 0.86170 0.62719 -0.016316 0.006153 0.005562 11.28673 6.62991 10.39772 -0.008020 -0.007472 -0.010914 3.75782 2.87495 12.27242 0.014114 -0.011496 0.015792 ----------------------------------------------------------------------------------- total drift: -0.027231 -0.047253 0.058950 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6126709473 eV energy without entropy= -1428.6632779573 energy(sigma->0) = -1428.62953995 d Force = 0.7429202E-03[ 0.496E-03, 0.990E-03] d Energy = 0.7696413E-03-0.267E-04 d Force =-0.1532955E+01[-0.153E+01,-0.153E+01] d Ewald =-0.1532955E+01 0.450E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000770 1 .order -0.000743 -0.000990 -0.000496 (g-gl).g = 0.380E-02 g.g = 0.384E-02 gl.gl = 0.338E-02 g(Force) = 0.384E-02 g(Stress)= 0.000E+00 ortho = 0.211E-03 gamma = 1.12431 trial = 0.24266 opt step = 0.48629 (harmonic = 0.48629) maximal distance =0.00249838 next E = -1428.612893 (d E = -0.00099) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1036197E-03 (-0.1249309E-01) number of electron 692.0000036 magnetization augmentation part 29.4976153 magnetization free energy = -0.142861277608E+04 energy without entropy= -0.142866337705E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2222911E-03 (-0.2820196E-03) number of electron 692.0000036 magnetization augmentation part 29.4969297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9510 0.9510 free energy = -0.142861299837E+04 energy without entropy= -0.142866363469E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1333986E-04 (-0.7750383E-05) number of electron 692.0000036 magnetization augmentation part 29.4972141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4232 0.9906 1.8559 free energy = -0.142861298503E+04 energy without entropy= -0.142866358676E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 4) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1960390E-05 (-0.3543484E-05) number of electron 692.0000036 magnetization augmentation part 29.4972141 magnetization free energy = -0.142861298307E+04 energy without entropy= -0.142866366465E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1557 2 -55.2400 3 -55.2588 4 -57.1740 5 -55.1033 6 -55.3078 7 -55.3229 8 -55.2065 9 -57.2454 10 -57.2649 11 -55.3576 12 -54.4388 13 -54.3198 14 -55.8701 15 -54.3708 16 -54.4885 17 -55.6878 18 -54.2631 19 -54.3667 20 -55.4119 21 -54.4187 22 -54.2567 23 -57.4321 24 -55.5432 25 -55.5395 26 -57.4752 27 -55.4425 28 -55.5493 29 -55.5141 30 -55.3629 31 -57.4105 32 -57.4612 33 -55.3396 34 -54.1419 35 -54.0923 36 -55.4555 37 -53.9050 38 -54.1635 39 -55.5960 40 -54.1625 41 -54.3344 42 -55.2894 43 -54.2878 44 -54.1455 45 -57.3242 46 -55.3503 47 -55.4312 48 -57.3180 49 -55.2959 50 -55.5011 51 -55.2739 52 -55.2162 53 -56.9592 54 -57.5113 55 -55.4002 56 -54.2281 57 -54.3116 58 -55.7200 59 -54.1970 60 -54.2964 61 -56.0002 62 -54.3992 63 -54.5792 64 -55.4258 65 -54.6836 66 -54.5315 67 -57.2347 68 -55.4031 69 -55.4029 70 -57.2941 71 -55.2435 72 -55.3476 73 -55.3930 74 -55.3241 75 -57.3310 76 -57.1826 77 -55.3173 78 -54.1766 79 -54.2311 80 -55.7580 81 -54.1467 82 -54.2001 83 -56.4577 84 -55.0390 85 -55.0396 86 -56.0522 87 -55.1925 88 -54.6288 89 -57.8773 90 -55.6104 91 -55.6193 92 -57.7307 93 -55.4251 94 -55.4521 95 -55.4344 96 -55.4115 97 -57.3639 98 -57.3090 99 -55.4716 100 -54.5645 101 -54.4532 102 -55.8867 103 -54.3375 104 -54.5399 105 -55.4952 106 -53.8200 107 -53.8794 108 -53.6878 109 -54.0093 110 -54.0789 111 -70.2830 112 -70.6220 113 -70.9134 114 -70.8773 115 -70.6968 116 -70.5661 117 -70.6047 118 -70.6988 119 -71.1923 120 -70.8110 121 -77.2540 122 -75.8461 123 -75.8158 124 -75.9453 125 -75.9978 126 -76.8810 127 -76.1045 128 -76.1948 129 -76.1509 130 -76.1639 131 -77.3047 132 -76.0998 133 -75.9516 134 -75.5360 135 -75.7661 136 -77.1944 137 -75.8682 138 -76.0285 139 -76.0149 140 -75.8884 141 -77.1586 142 -76.6977 143 -76.4498 144 -76.0793 145 -76.0006 146 -37.9583 147 -38.1143 148 -37.6226 149 -37.6340 150 -37.7531 151 -37.7647 152 -37.4824 153 -37.5117 154 -37.7515 155 -37.6513 156 -38.4146 157 -38.2208 158 -37.2943 159 -37.4229 160 -36.9672 161 -37.2916 162 -37.3470 163 -37.4321 164 -37.5872 165 -37.4608 166 -38.2925 167 -38.1238 168 -37.2607 169 -37.7294 170 -37.4202 171 -37.4432 172 -37.6256 173 -37.7282 174 -38.0366 175 -37.8717 176 -38.1838 177 -38.2702 178 -37.2698 179 -37.6839 180 -37.3814 181 -37.2093 182 -37.8727 183 -38.1176 184 -38.1958 185 -37.7490 186 -38.3354 187 -38.3709 188 -37.7165 189 -37.7602 190 -37.6134 191 -37.8275 192 -36.9104 193 -37.0666 194 -37.3537 195 -37.5992 196 -39.8619 197 -36.8353 E-fermi : -0.4166 XC(G=0): -7.3490 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9832 2.00000 2 -22.6623 2.00000 3 -22.6383 2.00000 4 -22.6245 2.00000 5 -22.5915 2.00000 6 -22.5760 2.00000 7 -22.5725 2.00000 8 -22.5401 2.00000 9 -22.4594 2.00000 10 -22.4428 2.00000 11 -22.4035 2.00000 12 -22.3893 2.00000 13 -22.3492 2.00000 14 -22.2879 2.00000 15 -22.2255 2.00000 16 -22.1058 2.00000 17 -22.0904 2.00000 18 -21.9889 2.00000 19 -21.9394 2.00000 20 -21.8888 2.00000 21 -21.8824 2.00000 22 -21.8759 2.00000 23 -21.7926 2.00000 24 -21.7382 2.00000 25 -21.5060 2.00000 26 -20.2692 2.00000 27 -19.9472 2.00000 28 -19.8839 2.00000 29 -19.8778 2.00000 30 -19.7497 2.00000 31 -19.7211 2.00000 32 -19.7070 2.00000 33 -19.6896 2.00000 34 -19.6447 2.00000 35 -19.3870 2.00000 36 -18.1626 2.00000 37 -18.0998 2.00000 38 -17.9583 2.00000 39 -17.9280 2.00000 40 -17.7469 2.00000 41 -17.2835 2.00000 42 -17.1282 2.00000 43 -17.1112 2.00000 44 -16.9797 2.00000 45 -16.9011 2.00000 46 -16.8385 2.00000 47 -16.7628 2.00000 48 -16.6874 2.00000 49 -16.5915 2.00000 50 -16.4175 2.00000 51 -16.0225 2.00000 52 -15.9520 2.00000 53 -15.8564 2.00000 54 -15.7494 2.00000 55 -15.6194 2.00000 56 -15.3532 2.00000 57 -15.2725 2.00000 58 -15.2502 2.00000 59 -15.0663 2.00000 60 -15.0016 2.00000 61 -14.9800 2.00000 62 -14.7812 2.00000 63 -14.7536 2.00000 64 -14.7201 2.00000 65 -14.4186 2.00000 66 -14.3435 2.00000 67 -14.2867 2.00000 68 -14.2131 2.00000 69 -14.1964 2.00000 70 -14.1734 2.00000 71 -14.0827 2.00000 72 -14.0250 2.00000 73 -13.9853 2.00000 74 -13.9677 2.00000 75 -13.9283 2.00000 76 -13.8699 2.00000 77 -13.7177 2.00000 78 -13.6633 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-9.4755 2.00000 128 -9.4155 2.00000 129 -9.3339 2.00000 130 -9.2229 2.00000 131 -9.1713 2.00000 132 -9.1161 2.00000 133 -9.0943 2.00000 134 -9.0413 2.00000 135 -8.9497 2.00000 136 -8.8638 2.00000 137 -8.8159 2.00000 138 -8.8012 2.00000 139 -8.7927 2.00000 140 -8.7084 2.00000 141 -8.6949 2.00000 142 -8.4657 2.00000 143 -8.4009 2.00000 144 -8.3481 2.00000 145 -8.2820 2.00000 146 -8.1401 2.00000 147 -8.1027 2.00000 148 -8.0784 2.00000 149 -8.0125 2.00000 150 -7.8991 2.00000 151 -7.8591 2.00000 152 -7.8389 2.00000 153 -7.7941 2.00000 154 -7.7775 2.00000 155 -7.7022 2.00000 156 -7.6621 2.00000 157 -7.6186 2.00000 158 -7.5708 2.00000 159 -7.5236 2.00000 160 -7.4194 2.00000 161 -7.3915 2.00000 162 -7.3435 2.00000 163 -7.2975 2.00000 164 -7.2176 2.00000 165 -7.1947 2.00000 166 -7.1598 2.00000 167 -7.1379 2.00000 168 -7.1232 2.00000 169 -7.1141 2.00000 170 -7.0980 2.00000 171 -7.0546 2.00000 172 -7.0318 2.00000 173 -7.0183 2.00000 174 -6.9976 2.00000 175 -6.9628 2.00000 176 -6.9369 2.00000 177 -6.9087 2.00000 178 -6.8851 2.00000 179 -6.8524 2.00000 180 -6.8193 2.00000 181 -6.8126 2.00000 182 -6.7932 2.00000 183 -6.7464 2.00000 184 -6.7380 2.00000 185 -6.6911 2.00000 186 -6.6867 2.00000 187 -6.6595 2.00000 188 -6.6387 2.00000 189 -6.5901 2.00000 190 -6.5701 2.00000 191 -6.5243 2.00000 192 -6.4781 2.00000 193 -6.4594 2.00000 194 -6.4425 2.00000 195 -6.3985 2.00000 196 -6.3815 2.00000 197 -6.3771 2.00000 198 -6.3538 2.00000 199 -6.3354 2.00000 200 -6.2931 2.00000 201 -6.2666 2.00000 202 -6.2260 2.00000 203 -6.1956 2.00000 204 -6.1820 2.00000 205 -6.1466 2.00000 206 -6.1257 2.00000 207 -6.1050 2.00000 208 -6.0950 2.00000 209 -6.0475 2.00000 210 -6.0230 2.00000 211 -6.0042 2.00000 212 -5.9928 2.00000 213 -5.9503 2.00000 214 -5.9426 2.00000 215 -5.9154 2.00000 216 -5.9039 2.00000 217 -5.8911 2.00000 218 -5.8686 2.00000 219 -5.8475 2.00000 220 -5.8263 2.00000 221 -5.7957 2.00000 222 -5.7682 2.00000 223 -5.7523 2.00000 224 -5.7127 2.00000 225 -5.6925 2.00000 226 -5.6790 2.00000 227 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216.97808 E(xc) -2772.14414 -2773.98570 -2771.59198 1.01449 5.79862 4.89539 Local -10844.71246-18506.86747-12289.77679 537.67010 -3347.98984 -1269.34375 n-local -1259.47985 -1258.17453 -1257.30095 -8.19580 0.17366 -5.19188 augment 137.12112 139.37209 140.90234 -0.37623 2.28486 0.25578 Kinetic 11609.23371 11701.49970 11657.30999 -17.51849 -82.07170 -74.92582 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.3977113 -18.1773902 -22.0782168 2.3265004 -2.9109221 4.5790504 in kB -13.9552480 -11.8550057 -14.3990629 1.5173067 -1.8984572 2.9863841 external PRESSURE = -13.4031055 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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----------------------------------------------------------------------------------- total drift: -0.021582 -0.047980 0.053822 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6129830673 eV energy without entropy= -1428.6636646526 energy(sigma->0) = -1428.62987693 d Force = 0.2713615E-03[ 0.448E-04, 0.498E-03] d Energy = 0.3121200E-03-0.408E-04 d Force =-0.1540820E+01[-0.154E+01,-0.154E+01] d Ewald =-0.1540819E+01-0.131E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5582377E-03 (-0.1550205E-01) number of electron 692.0000037 magnetization augmentation part 29.4978966 magnetization free energy = -0.142861354327E+04 energy without entropy= -0.142866418962E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.2650980E-03 (-0.3378478E-03) number of electron 692.0000037 magnetization augmentation part 29.4969966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9642 0.9642 free energy = -0.142861380836E+04 energy without entropy= -0.142866445705E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1688011E-04 (-0.9871308E-05) number of electron 692.0000037 magnetization augmentation part 29.4975269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4337 1.0044 1.8631 free energy = -0.142861379148E+04 energy without entropy= -0.142866442091E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 4) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.2028268E-05 (-0.4320485E-05) number of electron 692.0000037 magnetization augmentation part 29.4975269 magnetization free energy = -0.142861378946E+04 energy without entropy= -0.142866445945E+04 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3802.30920 107.44092 -2933.67923 -190.78089 2263.11764 1132.08105 Hartree 6015.17192 9677.50590 6539.19586 -317.65221 1156.98940 217.28944 E(xc) -2772.15505 -2773.99348 -2771.59809 1.01546 5.79959 4.89533 Local -10844.89284-18507.61681-12292.68308 535.78204 -3349.11687 -1269.91350 n-local -1259.47770 -1258.18587 -1257.31980 -8.18316 0.17190 -5.19358 augment 137.11955 139.36990 140.90471 -0.37624 2.28449 0.25622 Kinetic 11609.27879 11701.50331 11657.41878 -17.55236 -82.09151 -74.88953 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.4501592 -18.1617485 -21.9464725 2.2526403 -2.8453560 4.5254377 in kB -13.9894537 -11.8448044 -14.3131414 1.4691363 -1.8556961 2.9514187 external PRESSURE = -13.3824665 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.483E+02 -.131E+02 -.769E+02 0.519E+02 0.143E+02 0.791E+02 -.355E+01 -.113E+01 -.228E+01 0.267E-03 -.863E-04 0.118E-02 -.555E+02 0.703E+02 -.960E+02 0.560E+02 -.710E+02 0.966E+02 -.519E+00 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1.31165 8.90569 12.39146 0.009064 0.002504 0.013787 2.11941 8.49110 13.44442 0.002615 0.000612 0.007060 2.04210 7.20784 0.46671 0.013127 0.009528 0.011160 1.13671 6.25448 0.01565 0.003034 0.003414 0.009219 2.88903 7.17701 1.68725 -0.001798 0.004000 0.012987 3.01133 9.32144 0.75306 -0.003595 -0.008177 -0.000304 3.65130 9.07249 3.12500 0.003366 -0.007071 -0.014058 4.58827 10.09461 3.26841 -0.010522 -0.007570 0.006425 4.67710 10.80365 4.46821 0.001867 0.003256 0.002092 3.82413 10.47030 5.51855 -0.002468 0.004762 -0.000121 2.89598 9.42892 5.38409 0.007118 0.016528 0.011247 2.80979 8.73088 4.19288 -0.001283 0.014338 0.016728 4.46699 12.27136 7.04733 0.002438 0.003283 -0.012088 5.85518 12.37491 7.08225 0.008251 0.008381 0.008697 6.43687 0.03148 7.66197 0.003837 0.002744 0.001538 5.62746 1.03814 8.19160 -0.011852 -0.003270 -0.006126 4.23466 0.94130 8.11374 -0.006080 0.001184 -0.002008 3.66017 13.29212 7.53879 0.000259 -0.000802 0.005525 7.17984 2.06065 9.89333 -0.006220 0.006624 0.001871 7.29841 3.43049 10.46605 0.006312 0.003914 0.009907 6.34062 4.24579 9.85489 0.005533 -0.004908 0.005861 5.65671 3.45007 8.81278 -0.006189 0.008803 -0.003310 6.13594 5.57626 10.20923 0.008767 0.005541 0.003461 7.00829 6.05815 11.17758 0.003006 0.003752 -0.001293 7.98619 5.25062 11.76426 0.000507 0.013646 0.002948 8.15596 3.90600 11.45264 -0.002797 0.001530 0.003054 8.83741 6.10368 12.62214 0.004110 -0.013926 -0.004670 7.20040 7.45155 11.66469 0.010159 -0.009032 -0.007414 9.26273 8.56253 12.61596 -0.005525 0.006144 -0.005480 10.26330 8.50518 0.05504 -0.011378 -0.013699 0.001763 11.25222 9.47940 0.08777 0.008373 -0.013673 0.015762 11.22576 10.53495 12.71794 -0.004604 0.001267 0.013727 10.19415 10.63629 11.78393 0.010923 0.005628 -0.008013 9.21470 9.64939 11.72744 -0.003484 0.002583 -0.009763 12.58087 11.97370 0.44039 0.006173 -0.013926 0.017174 0.44917 12.10544 0.82016 -0.011364 0.005186 0.001019 0.76713 12.50097 2.12648 -0.018861 0.002538 -0.001943 13.20653 12.79922 3.02111 0.011427 0.005389 0.017542 11.87347 12.77300 2.58588 0.011364 0.003868 0.007052 11.55633 12.34731 1.31173 0.002122 0.011122 0.010069 12.55121 12.32287 5.32108 0.002869 0.005211 0.000425 12.60648 13.03621 6.60498 0.006298 0.001413 -0.010913 0.19006 0.48511 6.53962 -0.003252 -0.010180 -0.011461 0.67191 0.53765 5.11223 -0.002718 -0.003508 -0.002137 0.61175 1.17184 7.67669 -0.000702 0.000095 -0.003485 13.31760 0.96592 8.82981 -0.015681 0.000604 0.014205 12.15375 0.20156 8.80695 -0.002687 0.010336 0.018584 11.78734 12.89274 7.71456 -0.012847 -0.002543 0.003513 11.45957 0.30805 10.10581 0.000001 -0.000980 -0.000181 0.04842 1.49414 10.24664 -0.006456 -0.007158 0.009531 11.92473 1.47480 12.27080 0.006325 -0.007680 -0.018507 10.57556 1.48639 12.67484 0.005703 0.002223 0.000952 10.21108 1.92911 0.40870 0.003469 -0.003373 -0.011631 11.18074 2.39345 1.29948 -0.012409 0.002141 -0.023589 12.52527 2.35963 0.92006 -0.001439 -0.002852 0.000722 12.89850 1.89299 13.19880 -0.017801 0.005974 0.018788 9.78767 3.38425 3.07256 0.000668 -0.002846 -0.015990 8.83649 4.03197 2.27688 -0.018639 0.014705 -0.022286 7.77078 4.71489 2.87176 -0.009034 0.008009 0.002455 7.64364 4.75672 4.25922 0.004727 -0.006628 0.004057 8.59095 4.09264 5.05275 -0.000714 0.001985 0.004619 9.65090 3.40681 4.46990 0.006264 -0.001975 -0.004394 5.40857 5.37867 5.43635 -0.003359 0.005184 0.004691 5.13444 6.51847 6.38810 0.008132 -0.010240 -0.009934 6.24395 7.37230 6.37813 -0.007739 -0.014139 -0.006810 7.18497 6.88574 5.34542 0.006686 0.007223 0.000991 6.39123 8.45153 7.24710 0.004401 -0.001154 -0.006858 5.32288 8.65900 8.10815 -0.008502 0.000979 -0.001746 4.16818 7.87458 8.06821 0.001477 0.003312 0.002596 4.04223 6.77136 7.22001 0.001092 -0.003552 -0.008411 3.16758 8.49803 8.98223 -0.005309 -0.004994 -0.000342 5.12602 9.75744 9.08565 -0.007433 -0.000433 0.001729 3.06346 10.78739 10.06213 -0.004663 -0.004935 -0.005634 1.69914 10.94249 9.79287 0.000349 -0.003452 -0.006120 1.02970 12.11170 10.14540 0.000446 -0.005480 -0.004652 1.73306 13.19188 10.68570 -0.004113 -0.002937 -0.008499 3.06211 12.99280 11.07530 -0.000818 -0.002699 -0.003647 3.72030 11.79553 10.78992 -0.005443 0.005836 -0.003142 1.49411 3.64672 10.09903 -0.016368 -0.005243 -0.017726 0.09325 3.06958 10.25009 -0.004624 -0.010081 0.008943 12.56689 3.59543 9.26167 0.013685 0.009265 -0.003422 12.96643 4.30772 8.18203 -0.008145 -0.005201 -0.003080 0.90544 4.53014 7.90541 -0.000042 -0.007458 0.002334 1.86068 4.18783 8.79985 0.004031 0.007995 -0.019935 11.08077 5.87565 7.96680 0.011296 0.016894 0.007454 10.87198 6.99864 7.04655 -0.000408 -0.003488 0.009775 11.51664 6.70956 5.83477 0.002883 0.004029 -0.010452 12.30531 5.46467 6.02584 -0.010671 0.005514 0.012709 11.39077 7.53358 4.71798 -0.001013 -0.006477 0.012254 10.63203 8.68097 4.93032 0.001361 0.001921 -0.001013 10.10934 9.01639 6.18106 -0.001043 -0.004788 0.026562 10.18800 8.18216 7.28450 0.000927 0.000868 -0.001916 9.33297 10.26546 6.05453 0.002927 -0.010520 -0.001922 10.10002 9.66419 3.94971 0.007552 -0.011943 -0.002358 8.61335 11.69429 4.16890 0.011666 0.007572 0.003122 7.82291 11.58212 3.02070 0.003747 -0.007966 0.003216 7.03131 12.65395 2.60639 -0.004403 -0.011970 -0.008923 7.03226 0.37073 3.35238 -0.013586 0.019106 -0.010774 7.86659 0.49674 4.46878 -0.004804 -0.006683 -0.005967 8.65769 12.90608 4.87168 0.002807 0.005389 0.003036 5.58471 1.72802 1.95050 0.001025 -0.006086 -0.001793 4.39557 2.45637 2.05551 0.015732 0.000554 0.002679 3.75335 2.86817 0.89028 0.013913 -0.007023 0.013921 4.27816 2.54848 13.17225 -0.005961 -0.001989 0.005389 5.46294 1.81582 13.09153 -0.010971 0.004525 0.000082 6.13546 1.41116 0.70613 -0.001691 0.007803 0.003548 12.06813 6.88199 11.01229 0.000088 -0.002695 -0.001729 3.38414 8.49755 1.85056 0.007652 -0.020874 -0.008159 6.18730 2.14869 8.88138 0.000741 -0.001549 0.001592 8.40208 7.44214 12.41964 0.007424 -0.000447 -0.001696 13.38268 13.01938 4.42297 -0.005886 -0.005138 0.007648 12.28226 1.05639 10.95012 0.003639 -0.007713 -0.010346 6.71910 5.63301 4.92356 0.001964 -0.001223 -0.000320 3.76843 9.66542 9.52064 0.001146 0.003655 0.000182 12.04904 5.03762 7.37452 -0.025698 0.019227 0.007362 9.30842 10.57665 4.69084 -0.002864 -0.002051 0.005572 3.78581 11.09832 6.73980 -0.002255 -0.003671 0.006600 12.17777 4.86769 12.17363 0.008797 -0.003633 0.005808 12.54091 8.98309 10.13394 -0.005120 -0.003379 -0.002072 3.09076 6.24365 2.44906 -0.000434 0.015893 0.010201 3.32432 10.49312 0.61227 -0.009750 0.001153 -0.006231 12.25460 11.48089 12.72063 0.014574 0.007624 -0.000497 7.76037 1.04506 10.23518 -0.003265 0.001368 0.008824 4.80365 3.83001 8.02207 0.000734 -0.014682 -0.008515 9.75299 5.74009 13.34282 0.001457 0.013401 0.002538 6.48809 8.42170 11.45408 0.008058 -0.002233 -0.005520 10.93190 2.76578 2.61527 0.004210 0.003365 -0.003790 11.94289 11.28875 5.08007 -0.005572 0.007609 0.004881 1.50364 1.27166 4.61125 0.000405 -0.003248 0.002476 10.35169 13.31333 10.35834 0.001007 0.001699 -0.003837 2.25819 3.71745 11.06791 0.012090 -0.008702 0.011996 1.23388 1.01217 10.88530 -0.000692 0.000148 0.001339 4.70706 4.43178 5.14753 0.007172 -0.002407 -0.005875 8.17760 7.44836 4.90404 -0.006031 -0.008782 -0.003145 2.03040 8.09518 9.19816 -0.002835 0.002698 0.002488 5.93964 10.59521 9.42844 -0.007708 0.004279 -0.004779 6.20615 1.44380 3.15403 0.005278 -0.009704 -0.000271 10.53028 5.67572 9.04843 0.015658 -0.005903 -0.012050 13.05611 4.89838 5.25101 -0.013236 0.012881 0.001675 8.77776 10.88578 6.95827 0.007639 -0.012202 -0.006319 10.24519 9.68022 2.74235 -0.006385 0.009365 -0.013016 1.35705 9.91310 11.98318 -0.005111 -0.004809 -0.006310 1.03916 5.26741 0.46827 0.006582 0.001976 0.010918 5.22603 10.36609 2.43012 -0.006545 -0.002244 -0.011187 5.38906 11.62163 4.56330 -0.001264 -0.000613 0.003198 2.22032 9.20675 6.21036 -0.001099 0.008373 0.010502 2.06945 7.93882 4.08014 0.002575 0.010729 -0.006340 6.50011 11.57111 6.73455 0.001569 -0.000609 -0.006131 7.52087 0.08736 7.74974 -0.005361 -0.002440 0.005965 3.60847 1.72166 8.54038 0.007557 -0.001918 0.006190 2.58218 13.15076 7.53225 0.007717 0.001063 -0.004722 5.37534 6.19720 9.73858 0.001776 -0.003602 -0.010715 8.93261 3.29635 11.91506 -0.006061 0.005377 0.002688 10.28393 7.69484 0.77633 0.002580 0.012026 -0.007325 12.02729 9.43345 0.85146 -0.009482 0.003185 0.007397 10.15294 11.48346 11.10127 0.005095 -0.008819 0.011857 8.41403 9.73702 10.99301 0.024144 -0.001636 0.003095 1.24820 11.85218 0.12337 0.005057 -0.007345 0.005774 1.81191 12.53551 2.43753 -0.014390 0.003985 0.029673 11.07227 13.06557 3.26369 0.004743 0.001265 0.017135 10.51744 12.28218 0.99266 -0.011777 -0.004802 0.001768 1.47605 1.83325 7.64494 0.009331 0.004208 0.000039 10.92488 12.22416 7.74530 -0.000647 0.004945 0.004421 9.80518 1.11364 12.00234 0.006475 -0.004567 -0.019292 9.16294 1.88778 0.70340 -0.007286 0.000546 -0.003221 13.28634 2.67483 1.63588 0.001046 -0.000505 -0.001761 0.48759 1.85757 12.94940 -0.012671 -0.005356 -0.022142 8.96394 4.07052 1.19818 -0.007419 -0.000186 -0.003142 7.05205 5.24961 2.24774 0.016108 -0.009068 0.012079 8.50284 4.13733 6.14129 0.008153 -0.001387 -0.018093 10.39982 2.90229 5.08363 -0.010995 0.007730 -0.024206 7.26531 9.10252 7.25519 -0.003628 -0.000045 -0.000301 3.14684 6.15371 7.20268 0.000633 0.001617 -0.000919 1.12386 10.14205 9.33492 -0.002682 -0.002174 -0.001484 13.43117 12.13504 9.98393 -0.003595 0.000069 -0.003480 3.59058 0.32282 11.59366 0.002450 -0.001896 -0.005039 4.75943 11.67699 11.08485 0.000388 -0.006426 -0.006738 13.23038 3.36855 11.25926 0.006111 -0.002060 0.004334 11.50958 3.42961 9.46700 0.020163 0.002687 -0.004882 1.17955 5.00480 6.96296 -0.001636 0.001496 -0.003512 2.91316 4.40330 8.62136 0.008337 -0.002366 -0.009880 11.82495 7.28172 3.74974 -0.006457 0.003550 0.000671 9.73754 8.42975 8.24633 0.002998 -0.005730 -0.004948 7.80312 10.64314 2.46726 -0.004774 0.012490 0.007155 6.37903 12.53795 1.74197 0.003543 0.005384 0.001634 7.85039 1.43397 5.02193 0.005251 -0.010093 -0.004311 9.28613 13.00185 5.75480 -0.002169 -0.006083 0.003642 4.00745 2.70557 3.04443 0.010013 -0.001742 -0.001992 2.83479 3.45215 0.96879 0.005477 -0.001447 -0.000328 5.88264 1.54117 12.12352 -0.004706 -0.003731 -0.003711 7.07326 0.86145 0.62739 -0.022236 0.010249 0.005660 11.28782 6.62919 10.39767 -0.002469 -0.004384 -0.005879 3.75745 2.87450 12.27322 0.010059 -0.008400 0.004307 ----------------------------------------------------------------------------------- total drift: -0.021686 -0.044576 0.047748 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6137894550 eV energy without entropy= -1428.6644594473 energy(sigma->0) = -1428.63067945 d Force = 0.7615881E-03[ 0.518E-03, 0.100E-02] d Energy = 0.8063877E-03-0.448E-04 d Force =-0.1912095E+01[-0.191E+01,-0.191E+01] d Ewald =-0.1912095E+01-0.239E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000806 1 .order -0.000762 -0.001005 -0.000518 (g-gl).g = 0.361E-02 g.g = 0.360E-02 gl.gl = 0.384E-02 g(Force) = 0.360E-02 g(Stress)= 0.000E+00 ortho = 0.184E-03 gamma = 0.94048 trial = 0.26669 opt step = 0.41875 (harmonic = 0.55060) maximal distance =0.00212336 next E = -1428.613945 (d E = -0.00096) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1652331E-03 (-0.5051099E-02) number of electron 692.0000037 magnetization augmentation part 29.4979166 magnetization free energy = -0.142861395672E+04 energy without entropy= -0.142866460412E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.8736573E-04 (-0.1107166E-03) number of electron 692.0000037 magnetization augmentation part 29.4973679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9701 0.9701 free energy = -0.142861404408E+04 energy without entropy= -0.142866469707E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 3) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.5487884E-05 (-0.2968553E-05) number of electron 692.0000037 magnetization augmentation part 29.4973679 magnetization free energy = -0.142861403859E+04 energy without entropy= -0.142866467181E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1539 2 -55.2396 3 -55.2583 4 -57.1722 5 -55.1029 6 -55.3067 7 -55.3219 8 -55.2065 9 -57.2448 10 -57.2648 11 -55.3574 12 -54.4392 13 -54.3200 14 -55.8699 15 -54.3719 16 -54.4883 17 -55.6876 18 -54.2628 19 -54.3664 20 -55.4116 21 -54.4186 22 -54.2559 23 -57.4317 24 -55.5431 25 -55.5397 26 -57.4747 27 -55.4428 28 -55.5492 29 -55.5142 30 -55.3633 31 -57.4107 32 -57.4612 33 -55.3408 34 -54.1426 35 -54.0935 36 -55.4579 37 -53.9059 38 -54.1648 39 -55.5978 40 -54.1634 41 -54.3343 42 -55.2903 43 -54.2884 44 -54.1470 45 -57.3247 46 -55.3502 47 -55.4309 48 -57.3172 49 -55.2965 50 -55.5018 51 -55.2736 52 -55.2171 53 -56.9588 54 -57.5114 55 -55.4001 56 -54.2281 57 -54.3115 58 -55.7205 59 -54.1971 60 -54.2960 61 -56.0017 62 -54.4002 63 -54.5796 64 -55.4263 65 -54.6843 66 -54.5312 67 -57.2337 68 -55.4045 69 -55.4036 70 -57.2942 71 -55.2441 72 -55.3480 73 -55.3939 74 -55.3256 75 -57.3315 76 -57.1821 77 -55.3173 78 -54.1769 79 -54.2319 80 -55.7580 81 -54.1468 82 -54.1999 83 -56.4582 84 -55.0397 85 -55.0402 86 -56.0533 87 -55.1937 88 -54.6309 89 -57.8777 90 -55.6100 91 -55.6182 92 -57.7313 93 -55.4252 94 -55.4519 95 -55.4340 96 -55.4120 97 -57.3622 98 -57.3073 99 -55.4715 100 -54.5647 101 -54.4534 102 -55.8860 103 -54.3363 104 -54.5411 105 -55.4928 106 -53.8198 107 -53.8788 108 -53.6864 109 -54.0090 110 -54.0778 111 -70.2759 112 -70.6221 113 -70.9144 114 -70.8792 115 -70.7020 116 -70.5691 117 -70.6082 118 -70.6998 119 -71.1953 120 -70.8120 121 -77.2519 122 -75.8470 123 -75.8161 124 -75.9457 125 -75.9989 126 -76.8826 127 -76.1037 128 -76.1934 129 -76.1503 130 -76.1641 131 -77.3038 132 -76.0991 133 -75.9480 134 -75.5353 135 -75.7626 136 -77.1930 137 -75.8615 138 -76.0271 139 -76.0153 140 -75.8873 141 -77.1550 142 -76.6966 143 -76.4541 144 -76.0764 145 -75.9960 146 -37.9593 147 -38.1137 148 -37.6255 149 -37.6309 150 -37.7503 151 -37.7615 152 -37.4847 153 -37.5113 154 -37.7510 155 -37.6514 156 -38.4129 157 -38.2191 158 -37.2922 159 -37.4246 160 -36.9687 161 -37.2898 162 -37.3454 163 -37.4363 164 -37.5893 165 -37.4561 166 -38.2915 167 -38.1186 168 -37.2636 169 -37.7285 170 -37.4176 171 -37.4438 172 -37.6281 173 -37.7268 174 -38.0356 175 -37.8706 176 -38.1783 177 -38.2696 178 -37.2731 179 -37.6840 180 -37.3800 181 -37.2096 182 -37.8824 183 -38.1153 184 -38.1940 185 -37.7543 186 -38.3352 187 -38.3701 188 -37.7160 189 -37.7654 190 -37.6149 191 -37.8260 192 -36.9091 193 -37.0675 194 -37.3575 195 -37.5959 196 -39.8546 197 -36.8408 E-fermi : -0.4161 XC(G=0): -7.3489 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9855 2.00000 2 -22.6620 2.00000 3 -22.6364 2.00000 4 -22.6239 2.00000 5 -22.5941 2.00000 6 -22.5768 2.00000 7 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0.004827 -0.007721 -0.003225 9.28602 13.00199 5.75524 -0.004119 -0.007020 -0.000185 4.00762 2.70569 3.04479 0.011214 -0.002351 -0.004432 2.83506 3.45225 0.96910 0.003133 -0.000567 -0.001058 5.88267 1.54109 12.12361 -0.003342 -0.005272 -0.006952 7.07313 0.86140 0.62747 -0.023898 0.011558 0.005740 11.28811 6.62896 10.39761 -0.000291 -0.003560 -0.003939 3.75741 2.87433 12.27352 0.005974 -0.005806 -0.003370 ----------------------------------------------------------------------------------- total drift: -0.032367 -0.038570 0.038289 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6140385942 eV energy without entropy= -1428.6646718134 energy(sigma->0) = -1428.63091633 d Force = 0.2349070E-03[ 0.174E-03, 0.295E-03] d Energy = 0.2491392E-03-0.142E-04 d Force =-0.1091021E+01[-0.109E+01,-0.109E+01] d Ewald =-0.1091020E+01-0.741E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2743410E-03 (-0.2003696E-01) number of electron 692.0000038 magnetization augmentation part 29.4982922 magnetization free energy = -0.142861376974E+04 energy without entropy= -0.142866442157E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3302230E-03 (-0.4255072E-03) number of electron 692.0000038 magnetization augmentation part 29.4973655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9915 0.9915 free energy = -0.142861409996E+04 energy without entropy= -0.142866471027E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.2166325E-04 (-0.1295834E-04) number of electron 692.0000038 magnetization augmentation part 29.4979564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4579 0.9998 1.9160 free energy = -0.142861407830E+04 energy without entropy= -0.142866468112E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 4) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.2553090E-05 (-0.5375507E-05) number of electron 692.0000038 magnetization augmentation part 29.4979564 magnetization free energy = -0.142861407575E+04 energy without entropy= -0.142866468938E+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 -57.1514 2 -55.2380 3 -55.2567 4 -57.1709 5 -55.1018 6 -55.3053 7 -55.3207 8 -55.2053 9 -57.2445 10 -57.2641 11 -55.3568 12 -54.4388 13 -54.3200 14 -55.8700 15 -54.3725 16 -54.4883 17 -55.6878 18 -54.2626 19 -54.3661 20 -55.4117 21 -54.4186 22 -54.2559 23 -57.4309 24 -55.5429 25 -55.5396 26 -57.4744 27 -55.4432 28 -55.5492 29 -55.5141 30 -55.3633 31 -57.4108 32 -57.4610 33 -55.3412 34 -54.1428 35 -54.0934 36 -55.4586 37 -53.9065 38 -54.1657 39 -55.5984 40 -54.1639 41 -54.3338 42 -55.2897 43 -54.2875 44 -54.1469 45 -57.3245 46 -55.3492 47 -55.4300 48 -57.3167 49 -55.2962 50 -55.5014 51 -55.2726 52 -55.2166 53 -56.9576 54 -57.5113 55 -55.3993 56 -54.2273 57 -54.3112 58 -55.7213 59 -54.1979 60 -54.2959 61 -56.0034 62 -54.4005 63 -54.5800 64 -55.4276 65 -54.6859 66 -54.5325 67 -57.2336 68 -55.4054 69 -55.4041 70 -57.2946 71 -55.2450 72 -55.3485 73 -55.3941 74 -55.3263 75 -57.3316 76 -57.1827 77 -55.3177 78 -54.1770 79 -54.2325 80 -55.7589 81 -54.1479 82 -54.2007 83 -56.4595 84 -55.0401 85 -55.0406 86 -56.0539 87 -55.1942 88 -54.6314 89 -57.8782 90 -55.6094 91 -55.6176 92 -57.7314 93 -55.4252 94 -55.4513 95 -55.4333 96 -55.4116 97 -57.3606 98 -57.3057 99 -55.4723 100 -54.5649 101 -54.4534 102 -55.8863 103 -54.3363 104 -54.5420 105 -55.4923 106 -53.8201 107 -53.8789 108 -53.6864 109 -54.0088 110 -54.0778 111 -70.2722 112 -70.6216 113 -70.9145 114 -70.8797 115 -70.7039 116 -70.5696 117 -70.6107 118 -70.7009 119 -71.1962 120 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-17.60324 -82.12755 -74.82965 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.5330888 -18.1237765 -21.7246845 2.1249404 -2.7297070 4.4257770 in kB -14.0435391 -11.8200396 -14.1684947 1.3858524 -1.7802716 2.8864216 external PRESSURE = -13.3440245 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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without entropy= -1428.6646893751 energy(sigma->0) = -1428.63094696 d Force = 0.4564097E-05[-0.340E-03, 0.349E-03] d Energy = 0.3715356E-04-0.326E-04 d Force =-0.2183768E+01[-0.218E+01,-0.218E+01] d Ewald =-0.2183768E+01 0.144E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1995478E-04 (-0.4884117E-02) number of electron 692.0000038 magnetization augmentation part 29.4978537 magnetization free energy = -0.142861405835E+04 energy without entropy= -0.142866466863E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.8195582E-04 (-0.1055649E-03) number of electron 692.0000038 magnetization augmentation part 29.4981594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9334 0.9334 free energy = -0.142861414030E+04 energy without entropy= -0.142866475752E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 3) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.6434813E-05 (-0.2883490E-05) number of electron 692.0000038 magnetization augmentation part 29.4981594 magnetization free energy = -0.142861413387E+04 energy without 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3802.63882 107.89698 -2931.60860 -189.69615 2264.07227 1132.27549 Hartree 6015.61344 9677.91578 6540.49894 -316.64096 1157.41067 217.66721 E(xc) -2772.16894 -2774.00401 -2771.60709 1.01633 5.80083 4.89494 Local -10845.11763-18508.44917-12296.00341 533.62396 -3350.38993 -1270.59405 n-local -1259.46613 -1258.18959 -1257.34119 -8.16914 0.17257 -5.19457 augment 137.11571 139.36542 140.90504 -0.37658 2.28432 0.25624 Kinetic 11609.32034 11701.50101 11657.53558 -17.58648 -82.11131 -74.85210 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.5276470 -18.1491890 -21.8063590 2.1709714 -2.7605790 4.4531749 in kB -14.0399900 -11.8366133 -14.2217616 1.4158731 -1.8004058 2.9042901 external PRESSURE = -13.3661216 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.484E+02 -.132E+02 -.769E+02 0.519E+02 0.144E+02 0.791E+02 -.355E+01 -.113E+01 -.228E+01 0.993E-03 0.309E-03 0.640E-03 -.555E+02 0.703E+02 -.960E+02 0.560E+02 -.710E+02 0.966E+02 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3.02212 0.020182 0.004240 0.012549 11.87337 12.77304 2.58707 0.004611 0.003488 0.002498 11.55634 12.34733 1.31303 -0.011253 0.005822 -0.002734 12.55097 12.32341 5.32155 -0.011433 -0.013838 -0.002918 12.60603 13.03638 6.60516 0.014541 0.010815 -0.007309 0.18969 0.48532 6.53995 -0.002971 -0.014462 -0.016823 0.67157 0.53741 5.11255 0.018670 0.019847 -0.000921 0.61183 1.17203 7.67682 0.001285 -0.000441 -0.008016 13.31755 0.96602 8.82973 -0.020322 -0.001270 0.011361 12.15349 0.20167 8.80676 0.007376 0.017131 0.022713 11.78698 12.89285 7.71460 -0.028326 -0.013915 0.005563 11.45971 0.30825 10.10566 -0.005029 -0.008704 -0.011046 0.04843 1.49407 10.24633 -0.005655 -0.007544 0.013026 11.92458 1.47478 12.26988 0.003470 -0.006892 -0.013463 10.57532 1.48617 12.67360 0.010121 0.009087 0.019471 10.21101 1.92896 0.40778 0.002622 -0.007194 -0.023049 11.18051 2.39336 1.29872 -0.011746 0.000737 -0.033091 12.52508 2.35942 0.91932 0.006793 -0.004686 -0.006682 12.89835 1.89287 13.19770 -0.023657 0.010807 0.035192 9.78735 3.38446 3.07151 -0.009784 0.002710 -0.016126 8.83586 4.03239 2.27578 -0.010534 0.008190 -0.006435 7.77058 4.71517 2.87145 -0.015158 0.013782 0.006621 7.64377 4.75699 4.25913 0.019807 -0.023359 0.004105 8.59138 4.09252 5.05273 -0.006954 0.008119 -0.006705 9.65111 3.40680 4.46911 0.002478 0.000804 -0.005499 5.40894 5.37897 5.43659 -0.041817 -0.049638 -0.013058 5.13424 6.51834 6.38812 0.016722 -0.007251 -0.011907 6.24389 7.37208 6.37808 -0.015549 -0.011278 0.001326 7.18474 6.88561 5.34581 0.029563 0.013339 -0.014440 6.39104 8.45140 7.24689 0.014545 0.009359 -0.005210 5.32260 8.65906 8.10780 -0.008838 -0.003617 -0.005121 4.16786 7.87453 8.06795 0.010678 0.006150 0.000435 4.04198 6.77129 7.21988 -0.003336 -0.007832 -0.009250 3.16758 8.49791 8.98190 -0.009509 -0.004259 0.001379 5.12573 9.75755 9.08512 0.001659 0.005459 0.002982 3.06322 10.78722 10.06158 -0.003838 -0.005470 -0.004491 1.69888 10.94212 9.79240 0.003898 0.002389 -0.002684 1.02957 12.11135 10.14486 0.000506 0.000061 -0.003770 1.73311 13.19163 10.68509 -0.004239 -0.002378 -0.007981 3.06216 12.99263 11.07482 0.002780 -0.008572 -0.004928 3.72028 11.79510 10.78936 -0.010362 0.016657 -0.000427 1.49402 3.64664 10.09825 0.012356 -0.011219 0.016392 0.09309 3.06923 10.25039 0.011324 0.000191 -0.033070 12.56724 3.59549 9.26123 0.003300 -0.001935 0.013923 12.96675 4.30766 8.18177 -0.010482 -0.004567 0.000103 0.90566 4.52995 7.90516 -0.003181 0.003240 -0.020307 1.86107 4.18778 8.79898 -0.004064 -0.001560 0.002277 11.08117 5.87597 7.96696 -0.001758 0.021111 0.028516 10.87195 6.99907 7.04670 0.003431 -0.013854 0.018473 11.51655 6.70974 5.83527 0.012262 0.001379 -0.032518 12.30544 5.46427 6.02649 -0.053409 0.047476 0.033757 11.39070 7.53354 4.71784 0.004482 -0.022573 0.026859 10.63201 8.68067 4.93056 -0.001022 0.012093 -0.012627 10.10922 9.01641 6.18094 0.001027 -0.011345 0.039538 10.18790 8.18247 7.28470 -0.003486 0.005751 -0.000937 9.33309 10.26522 6.05405 -0.007565 0.001606 0.007530 10.09999 9.66408 3.95019 0.009307 -0.011299 -0.030886 8.61311 11.69434 4.16887 0.014480 0.019341 0.011105 7.82265 11.58216 3.02061 0.011687 -0.019149 0.007934 7.03120 12.65362 2.60592 -0.000357 0.000961 0.003017 7.03238 0.37047 3.35206 -0.011377 0.022385 -0.007331 7.86654 0.49695 4.46862 0.003857 -0.025076 -0.005265 8.65775 12.90628 4.87209 -0.003816 0.002943 -0.005721 5.58501 1.72801 1.95053 -0.010722 0.000340 0.014286 4.39586 2.45638 2.05609 0.010320 0.004586 -0.010439 3.75348 2.86804 0.89049 0.025003 -0.012080 0.023571 4.27809 2.54822 13.17223 -0.000205 -0.006331 0.026168 5.46285 1.81547 13.09141 -0.019449 0.011077 0.009825 6.13511 1.41124 0.70627 0.016094 -0.003220 -0.007265 12.06854 6.88169 11.01265 0.004336 0.004359 -0.003464 3.38385 8.49792 1.85087 0.007582 -0.023696 -0.005313 6.18718 2.14863 8.88174 -0.000386 -0.000781 0.000993 8.40241 7.44226 12.41931 0.006393 -0.001735 -0.003576 13.38242 13.01967 4.42342 -0.007225 -0.007106 0.017125 12.28229 1.05635 10.94973 0.007073 -0.008735 -0.013484 6.71938 5.63265 4.92370 -0.006051 0.015123 0.009900 3.76818 9.66552 9.52012 0.004648 -0.000713 -0.002304 12.04907 5.03773 7.37483 -0.023833 0.016655 0.013676 9.30824 10.57673 4.69060 0.002545 -0.011916 0.009241 3.78583 11.09861 6.73943 0.000990 -0.000687 0.004436 12.17857 4.86768 12.17388 0.001260 -0.031846 0.013881 12.54164 8.98298 10.13466 -0.005919 0.010084 -0.011514 3.09004 6.24416 2.44964 0.000876 0.011872 0.017551 3.32396 10.49306 0.61253 -0.005154 0.019753 -0.008216 12.25454 11.48098 12.72175 0.014389 0.008365 0.001556 7.75981 1.04508 10.23568 -0.002313 -0.000773 0.011693 4.80389 3.83008 8.02197 0.005532 -0.016982 -0.004745 9.75275 5.73996 13.34283 -0.000333 0.014692 0.001039 6.48854 8.42163 11.45341 0.005839 0.004930 -0.007749 10.93126 2.76589 2.61414 0.006357 0.002817 -0.003116 11.94218 11.28932 5.08066 0.000493 0.017902 0.006065 1.50386 1.27159 4.61200 -0.013108 -0.016499 0.008166 10.35184 13.31325 10.35779 -0.002830 0.001595 -0.000347 2.25867 3.71666 11.06744 -0.010282 -0.008569 -0.020866 1.23412 1.01208 10.88460 -0.000957 -0.003801 0.000086 4.70674 4.43170 5.14761 0.037636 0.037541 0.005878 8.17731 7.44877 4.90429 -0.019894 -0.016701 0.003206 2.03057 8.09477 9.19805 -0.006393 0.001861 0.003711 5.93972 10.59524 9.42770 -0.015890 -0.001209 -0.008054 6.20673 1.44386 3.15404 0.003435 -0.010399 -0.009424 10.53083 5.67648 9.04904 0.023678 -0.004057 -0.026963 13.05562 4.89813 5.25216 0.021023 -0.013750 -0.033515 8.77777 10.88562 6.95774 0.008031 -0.013428 -0.004542 10.24531 9.67995 2.74266 -0.006268 0.007561 -0.002212 1.35751 9.91319 11.98334 -0.006396 -0.004753 -0.007288 1.03933 5.26717 0.46897 0.006177 0.005847 0.008728 5.22570 10.36624 2.42967 -0.004092 -0.001230 -0.013187 5.38961 11.62134 4.56282 -0.007761 -0.004851 0.004936 2.22011 9.20664 6.21073 0.006763 0.012626 0.001106 2.06911 7.93939 4.08012 0.008251 0.015905 -0.006453 6.50055 11.57150 6.73434 0.005541 -0.006413 -0.008333 7.52103 0.08723 7.75046 -0.005312 -0.001938 0.005206 3.60840 1.72149 8.54094 0.009009 -0.002621 0.004858 2.58243 13.15081 7.53209 0.005388 0.000773 -0.005080 5.37559 6.19748 9.73805 0.005723 -0.006951 -0.008500 8.93242 3.29607 11.91533 -0.008909 0.008449 0.001234 10.28367 7.69442 0.77641 0.002830 0.017355 -0.010884 12.02702 9.43343 0.85241 -0.008610 0.003377 0.007912 10.15369 11.48368 11.10132 0.005692 -0.007554 0.011750 8.41479 9.73693 10.99209 0.029071 -0.000866 0.007780 1.24886 11.85236 0.12492 0.000644 -0.007432 0.006907 1.81159 12.53559 2.43890 -0.006151 0.005028 0.034007 11.07199 13.06559 3.26458 0.004237 0.002330 0.019397 10.51712 12.28250 0.99365 0.000427 -0.004661 0.006109 1.47649 1.83317 7.64466 0.005066 0.001638 0.001624 10.92422 12.22392 7.74542 0.010649 0.014295 0.004283 9.80499 1.11309 12.00149 0.003150 -0.005556 -0.023341 9.16276 1.88740 0.70211 -0.006546 0.001609 -0.001319 13.28672 2.67433 1.63491 -0.004964 -0.001421 -0.004107 0.48747 1.85743 12.94849 -0.012738 -0.005498 -0.022851 8.96297 4.07099 1.19711 -0.007211 -0.000318 -0.004650 7.05151 5.25027 2.24790 0.018927 -0.011666 0.014391 8.50349 4.13710 6.14148 0.008895 -0.001936 -0.024936 10.40023 2.90214 5.08259 -0.012150 0.008417 -0.027310 7.26543 9.10264 7.25498 -0.014231 -0.007883 -0.000284 3.14653 6.15356 7.20255 0.003657 0.003462 -0.001082 1.12364 10.14169 9.33483 -0.005776 -0.006877 -0.004655 13.43098 12.13480 9.98354 -0.002252 0.000105 -0.003424 3.59079 0.32259 11.59337 -0.000282 -0.004632 -0.007526 4.75936 11.67652 11.08439 0.000589 -0.007205 -0.007385 13.23061 3.36872 11.25863 -0.000905 0.002115 0.026184 11.50982 3.42984 9.46688 0.023528 0.004628 -0.007907 1.17952 5.00478 6.96252 -0.002249 -0.000819 0.000876 2.91333 4.40321 8.62074 0.016474 -0.001385 -0.011556 11.82494 7.28106 3.74968 -0.008773 0.006494 0.003326 9.73714 8.42989 8.24656 0.005168 -0.005646 -0.008660 7.80296 10.64276 2.46775 -0.004727 0.014719 0.006677 6.37933 12.53767 1.74161 -0.003439 0.004546 -0.006675 7.85026 1.43420 5.02144 0.004230 -0.005672 -0.002404 9.28592 13.00213 5.75569 -0.006244 -0.007996 -0.004484 4.00780 2.70581 3.04516 0.012362 -0.002955 -0.007242 2.83533 3.45235 0.96941 0.000751 0.000376 -0.001986 5.88270 1.54101 12.12370 -0.001812 -0.006749 -0.010781 7.07300 0.86136 0.62755 -0.025976 0.013110 0.005743 11.28840 6.62873 10.39756 0.002866 -0.002303 -0.001495 3.75737 2.87415 12.27382 0.001847 -0.002997 -0.011199 ----------------------------------------------------------------------------------- total drift: -0.030676 -0.045252 0.048659 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6141338671 eV energy without entropy= -1428.6647552444 energy(sigma->0) = -1428.63100766 d Force = 0.7535389E-04[-0.168E-04, 0.168E-03] d Energy = 0.5811932E-04 0.172E-04 d Force = 0.1077690E+01[ 0.108E+01, 0.108E+01] d Ewald = 0.1077690E+01 0.613E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4401895E-03 (-0.1197615E-01) number of electron 692.0000038 magnetization augmentation part 29.4986529 magnetization free energy = -0.142861458049E+04 energy without entropy= -0.142866520124E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2117303E-03 (-0.2623791E-03) number of electron 692.0000038 magnetization augmentation part 29.4982485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9018 0.9018 free energy = -0.142861479222E+04 energy without entropy= -0.142866541987E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1496120E-04 (-0.6382094E-05) number of electron 692.0000038 magnetization augmentation part 29.4986496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4193 0.9718 1.8668 free energy = -0.142861477726E+04 energy without entropy= -0.142866536534E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 4) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.2565153E-05 (-0.3390060E-05) number of electron 692.0000038 magnetization augmentation part 29.4986496 magnetization free energy = -0.142861477470E+04 energy without entropy= -0.142866541577E+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 -57.1521 2 -55.2390 3 -55.2577 4 -57.1718 5 -55.1028 6 -55.3060 7 -55.3215 8 -55.2063 9 -57.2446 10 -57.2644 11 -55.3570 12 -54.4390 13 -54.3200 14 -55.8701 15 -54.3725 16 -54.4884 17 -55.6877 18 -54.2628 19 -54.3661 20 -55.4116 21 -54.4185 22 -54.2558 23 -57.4306 24 -55.5427 25 -55.5397 26 -57.4748 27 -55.4432 28 -55.5491 29 -55.5143 30 -55.3633 31 -57.4106 32 -57.4602 33 -55.3408 34 -54.1427 35 -54.0933 36 -55.4577 37 -53.9063 38 -54.1655 39 -55.5970 40 -54.1631 41 -54.3330 42 -55.2882 43 -54.2869 44 -54.1464 45 -57.3237 46 -55.3486 47 -55.4293 48 -57.3164 49 -55.2963 50 -55.5011 51 -55.2722 52 -55.2167 53 -56.9575 54 -57.5110 55 -55.3986 56 -54.2268 57 -54.3109 58 -55.7206 59 -54.1975 60 -54.2953 61 -56.0028 62 -54.4005 63 -54.5794 64 -55.4265 65 -54.6852 66 -54.5317 67 -57.2329 68 -55.4041 69 -55.4030 70 -57.2933 71 -55.2442 72 -55.3477 73 -55.3935 74 -55.3258 75 -57.3315 76 -57.1822 77 -55.3174 78 -54.1768 79 -54.2323 80 -55.7588 81 -54.1478 82 -54.2004 83 -56.4594 84 -55.0401 85 -55.0406 86 -56.0541 87 -55.1937 88 -54.6314 89 -57.8785 90 -55.6099 91 -55.6181 92 -57.7307 93 -55.4256 94 -55.4521 95 -55.4335 96 -55.4117 97 -57.3601 98 -57.3061 99 -55.4723 100 -54.5646 101 -54.4535 102 -55.8872 103 -54.3362 104 -54.5418 105 -55.4933 106 -53.8206 107 -53.8792 108 -53.6871 109 -54.0090 110 -54.0777 111 -70.2746 112 -70.6231 113 -70.9140 114 -70.8787 115 -70.7028 116 -70.5701 117 -70.6066 118 -70.7005 119 -71.1975 120 -70.8111 121 -77.2527 122 -75.8450 123 -75.8172 124 -75.9457 125 -75.9982 126 -76.8835 127 -76.1022 128 -76.1940 129 -76.1504 130 -76.1632 131 -77.3070 132 -76.0987 133 -75.9475 134 -75.5341 135 -75.7620 136 -77.1943 137 -75.8610 138 -76.0280 139 -76.0157 140 -75.8878 141 -77.1588 142 -76.6973 143 -76.4533 144 -76.0750 145 -75.9944 146 -37.9600 147 -38.1130 148 -37.6253 149 -37.6310 150 -37.7494 151 -37.7612 152 -37.4843 153 -37.5116 154 -37.7514 155 -37.6520 156 -38.4117 157 -38.2187 158 -37.2925 159 -37.4256 160 -36.9709 161 -37.2912 162 -37.3431 163 -37.4360 164 -37.5883 165 -37.4529 166 -38.2904 167 -38.1175 168 -37.2611 169 -37.7269 170 -37.4171 171 -37.4418 172 -37.6289 173 -37.7274 174 -38.0364 175 -37.8717 176 -38.1768 177 -38.2698 178 -37.2742 179 -37.6836 180 -37.3800 181 -37.2097 182 -37.8868 183 -38.1159 184 -38.1932 185 -37.7567 186 -38.3341 187 -38.3697 188 -37.7174 189 -37.7684 190 -37.6143 191 -37.8240 192 -36.9078 193 -37.0667 194 -37.3585 195 -37.5970 196 -39.8503 197 -36.8441 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0.007817 -0.007451 3.38370 8.49800 1.85105 0.008432 -0.018607 -0.006546 6.18709 2.14857 8.88200 -0.003017 0.000732 -0.001120 8.40270 7.44233 12.41904 0.003243 -0.003467 -0.005784 13.38218 13.01982 4.42390 -0.002169 -0.006432 0.014834 12.28237 1.05625 10.94933 0.006310 -0.006939 -0.005785 6.71954 5.63251 4.92388 -0.004706 0.015059 0.009099 3.76805 9.66559 9.51972 0.004263 -0.003879 -0.001203 12.04889 5.03795 7.37517 -0.016113 0.012706 0.010971 9.30813 10.57669 4.69051 0.006404 -0.015619 0.009376 3.78585 11.09882 6.73920 0.003991 0.001901 0.006896 12.17915 4.86740 12.17418 0.004996 -0.013107 0.008187 12.54213 8.98297 10.13509 -0.006228 0.007099 -0.010131 3.08952 6.24463 2.45021 0.002658 0.006970 0.019443 3.32366 10.49317 0.61265 -0.007914 0.005453 -0.006284 12.25461 11.48112 12.72258 0.012162 0.005350 0.002271 7.75938 1.04509 10.23614 -0.001630 -0.000057 0.011175 4.80411 3.82999 8.02186 -0.001607 -0.012701 -0.010244 9.75257 5.73999 13.34284 0.006697 0.010254 0.005328 6.48891 8.42161 11.45285 0.008299 0.001950 -0.006134 10.93085 2.76599 2.61330 0.010184 0.000820 -0.003735 11.94166 11.28988 5.08115 -0.002794 0.006609 0.000920 1.50391 1.27140 4.61262 -0.005013 -0.009380 -0.001210 10.35192 13.31322 10.35738 -0.005854 0.001566 0.003334 2.25894 3.71601 11.06693 -0.012637 -0.005294 -0.023114 1.23428 1.01198 10.88408 -0.002657 -0.005396 0.003014 4.70681 4.43195 5.14772 0.018040 0.009574 -0.002923 8.17694 7.44892 4.90450 0.001067 -0.006574 -0.005509 2.03064 8.09450 9.19800 -0.009911 0.002282 0.004875 5.93964 10.59525 9.42709 -0.013648 0.003451 -0.003770 6.20719 1.44382 3.15397 -0.002601 -0.003547 -0.010860 10.53142 5.67699 9.04927 0.012393 -0.007919 -0.008565 13.05543 4.89783 5.25271 0.004702 -0.000221 -0.017930 8.77785 10.88539 6.95731 0.001066 -0.005458 0.007968 10.24534 9.67982 2.74286 -0.004317 0.006725 -0.011414 1.35779 9.91321 11.98338 -0.006533 -0.004652 -0.006823 1.03950 5.26703 0.46955 0.005574 0.007757 0.007560 5.22543 10.36634 2.42924 -0.006323 -0.002117 -0.008891 5.38994 11.62110 4.56252 -0.007033 -0.002066 0.005936 2.22000 9.20666 6.21100 0.009778 0.015273 -0.001747 2.06894 7.93994 4.08005 0.007064 0.014750 -0.005300 6.50092 11.57174 6.73413 0.003954 -0.004893 -0.007150 7.52110 0.08712 7.75103 -0.002996 -0.000970 0.005010 3.60842 1.72135 8.54139 0.008452 -0.001982 0.004476 2.58265 13.15086 7.53193 0.003014 0.000172 -0.005031 5.37582 6.19762 9.73760 0.008463 -0.008280 -0.006602 8.93221 3.29593 11.91553 -0.008397 0.008303 0.001581 10.28350 7.69426 0.77638 0.001592 0.013667 -0.008076 12.02675 9.43344 0.85317 -0.005937 0.002734 0.010191 10.15428 11.48378 11.10145 0.006470 -0.003301 0.008932 8.41559 9.73686 10.99148 0.024394 -0.000039 0.004347 1.24935 11.85242 0.12611 -0.006234 -0.006388 0.010303 1.81131 12.53569 2.44018 -0.009257 0.004713 0.031512 11.07183 13.06562 3.26538 0.005976 0.002490 0.018696 10.51688 12.28270 0.99443 0.005842 -0.004532 0.007648 1.47685 1.83313 7.64447 0.000579 -0.001046 0.002726 10.92383 12.22386 7.74554 0.009283 0.013547 0.004331 9.80487 1.11265 12.00069 0.007072 -0.002645 -0.019086 9.16257 1.88714 0.70116 -0.002741 0.002174 -0.001600 13.28696 2.67396 1.63416 -0.008341 -0.001457 -0.004211 0.48729 1.85728 12.94764 -0.017967 -0.004713 -0.019679 8.96221 4.07133 1.19629 -0.007411 -0.000020 -0.006086 7.05127 5.25065 2.24814 0.013369 -0.007931 0.011356 8.50404 4.13691 6.14140 0.008289 -0.001619 -0.024166 10.40043 2.90209 5.08161 -0.007902 0.005730 -0.025040 7.26540 9.10266 7.25483 -0.014568 -0.008413 -0.000683 3.14633 6.15348 7.20244 0.003241 0.003053 -0.001407 1.12344 10.14136 9.33473 -0.005992 -0.007274 -0.005421 13.43082 12.13463 9.98323 -0.000409 -0.000135 -0.003310 3.59094 0.32238 11.59309 -0.002155 -0.006220 -0.008926 4.75932 11.67611 11.08400 -0.001920 -0.006569 -0.008102 13.23077 3.36886 11.25838 -0.002228 0.002115 0.029189 11.51019 3.43004 9.46673 0.019479 0.004423 -0.007521 1.17949 5.00477 6.96221 -0.002194 -0.000573 -0.000484 2.91359 4.40313 8.62019 0.016050 -0.001653 -0.011560 11.82486 7.28064 3.74966 -0.010504 0.007872 0.007508 9.73688 8.42994 8.24666 0.005059 -0.004335 -0.008124 7.80281 10.64261 2.46817 -0.004207 0.009413 0.003437 6.37951 12.53751 1.74130 -0.006582 0.003534 -0.010323 7.85020 1.43431 5.02106 0.003786 -0.006672 -0.002847 9.28572 13.00227 5.75631 -0.009121 -0.008334 -0.009696 4.00815 2.70596 3.04563 0.013859 -0.003591 -0.011265 2.83573 3.45250 0.96984 0.002997 -0.001925 -0.002288 5.88273 1.54084 12.12374 -0.003811 -0.006412 -0.009389 7.07260 0.86140 0.62772 -0.018545 0.009133 0.004267 11.28884 6.62837 10.39747 0.006422 -0.000657 0.002032 3.75732 2.87386 12.27416 -0.001049 -0.001471 -0.013624 ----------------------------------------------------------------------------------- total drift: -0.026948 -0.045671 0.051161 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6147746954 eV energy without entropy= -1428.6654157660 energy(sigma->0) = -1428.63165505 d Force = 0.6276269E-03[ 0.480E-03, 0.775E-03] d Energy = 0.6408283E-03-0.132E-04 d Force =-0.2232831E+01[-0.223E+01,-0.223E+01] d Ewald =-0.2232831E+01-0.742E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000641 1 .order -0.000628 -0.000775 -0.000480 (g-gl).g = 0.467E-02 g.g = 0.438E-02 gl.gl = 0.360E-02 g(Force) = 0.438E-02 g(Stress)= 0.000E+00 ortho = 0.112E-03 gamma = 1.29853 trial = 0.17153 opt step = 0.44986 (harmonic = 0.44986) maximal distance =0.00335577 next E = -1428.615151 (d E = -0.00102) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5537011E-05 (-0.3134694E-01) number of electron 692.0000040 magnetization augmentation part 29.5002013 magnetization free energy = -0.142861477172E+04 energy without entropy= -0.142866539735E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.5264103E-03 (-0.6700762E-03) number of electron 692.0000040 magnetization augmentation part 29.4993328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9495 0.9495 free energy = -0.142861529813E+04 energy without entropy= -0.142866593424E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.3522669E-04 (-0.1717265E-04) number of electron 692.0000040 magnetization augmentation part 29.5000069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4483 0.9672 1.9295 free energy = -0.142861526291E+04 energy without entropy= -0.142866583251E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 4) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.2495450E-05 (-0.9058279E-05) number of electron 692.0000040 magnetization augmentation part 29.5000069 magnetization free energy = -0.142861526041E+04 energy without entropy= -0.142866591369E+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 -57.1512 2 -55.2398 3 -55.2584 4 -57.1723 5 -55.1038 6 -55.3063 7 -55.3221 8 -55.2074 9 -57.2448 10 -57.2642 11 -55.3569 12 -54.4389 13 -54.3200 14 -55.8704 15 -54.3729 16 -54.4884 17 -55.6877 18 -54.2632 19 -54.3659 20 -55.4116 21 -54.4186 22 -54.2558 23 -57.4298 24 -55.5426 25 -55.5401 26 -57.4755 27 -55.4437 28 -55.5491 29 -55.5147 30 -55.3636 31 -57.4106 32 -57.4588 33 -55.3410 34 -54.1429 35 -54.0936 36 -55.4574 37 -53.9069 38 -54.1662 39 -55.5959 40 -54.1625 41 -54.3317 42 -55.2860 43 -54.2854 44 -54.1459 45 -57.3229 46 -55.3473 47 -55.4279 48 -57.3159 49 -55.2964 50 -55.5006 51 -55.2711 52 -55.2168 53 -56.9568 54 -57.5105 55 -55.3973 56 -54.2259 57 -54.3105 58 -55.7207 59 -54.1975 60 -54.2943 61 -56.0030 62 -54.4008 63 -54.5786 64 -55.4257 65 -54.6850 66 -54.5311 67 -57.2322 68 -55.4028 69 -55.4017 70 -57.2919 71 -55.2437 72 -55.3468 73 -55.3925 74 -55.3255 75 -57.3314 76 -57.1816 77 -55.3166 78 -54.1762 79 -54.2323 80 -55.7589 81 -54.1480 82 -54.2001 83 -56.4603 84 -55.0404 85 -55.0409 86 -56.0549 87 -55.1935 88 -54.6321 89 -57.8796 90 -55.6101 91 -55.6183 92 -57.7288 93 -55.4262 94 -55.4529 95 -55.4332 96 -55.4118 97 -57.3581 98 -57.3055 99 -55.4723 100 -54.5640 101 -54.4533 102 -55.8881 103 -54.3355 104 -54.5421 105 -55.4936 106 -53.8212 107 -53.8794 108 -53.6872 109 -54.0089 110 -54.0770 111 -70.2755 112 -70.6253 113 -70.9133 114 -70.8775 115 -70.7032 116 -70.5720 117 -70.6022 118 -70.7002 119 -71.2002 120 -70.8094 121 -77.2531 122 -75.8418 123 -75.8182 124 -75.9458 125 -75.9965 126 -76.8822 127 -76.1008 128 -76.1961 129 -76.1514 130 -76.1614 131 -77.3080 132 -76.0993 133 -75.9490 134 -75.5339 135 -75.7622 136 -77.1950 137 -75.8642 138 -76.0300 139 -76.0161 140 -75.8881 141 -77.1624 142 -76.6999 143 -76.4479 144 -76.0740 145 -75.9945 146 -37.9610 147 -38.1135 148 -37.6233 149 -37.6323 150 -37.7488 151 -37.7612 152 -37.4830 153 -37.5130 154 -37.7526 155 -37.6525 156 -38.4106 157 -38.2193 158 -37.2951 159 -37.4280 160 -36.9738 161 -37.2944 162 -37.3393 163 -37.4335 164 -37.5870 165 -37.4502 166 -38.2893 167 -38.1193 168 -37.2576 169 -37.7249 170 -37.4163 171 -37.4382 172 -37.6304 173 -37.7302 174 -38.0374 175 -37.8728 176 -38.1767 177 -38.2705 178 -37.2746 179 -37.6829 180 -37.3790 181 -37.2083 182 -37.8885 183 -38.1174 184 -38.1928 185 -37.7582 186 -38.3324 187 -38.3705 188 -37.7200 189 -37.7705 190 -37.6125 191 -37.8224 192 -36.9072 193 -37.0647 194 -37.3580 195 -37.5997 196 -39.8484 197 -36.8460 E-fermi : -0.4155 XC(G=0): -7.3486 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9926 2.00000 2 -22.6641 2.00000 3 -22.6367 2.00000 4 -22.6257 2.00000 5 -22.5967 2.00000 6 -22.5814 2.00000 7 -22.5774 2.00000 8 -22.5419 2.00000 9 -22.4648 2.00000 10 -22.4467 2.00000 11 -22.4048 2.00000 12 -22.3937 2.00000 13 -22.3512 2.00000 14 -22.2879 2.00000 15 -22.2241 2.00000 16 -22.1054 2.00000 17 -22.0908 2.00000 18 -21.9865 2.00000 19 -21.9378 2.00000 20 -21.8909 2.00000 21 -21.8831 2.00000 22 -21.8742 2.00000 23 -21.7959 2.00000 24 -21.7394 2.00000 25 -21.4900 2.00000 26 -20.2798 2.00000 27 -19.9480 2.00000 28 -19.8850 2.00000 29 -19.8767 2.00000 30 -19.7629 2.00000 31 -19.7284 2.00000 32 -19.7214 2.00000 33 -19.6901 2.00000 34 -19.6479 2.00000 35 -19.3818 2.00000 36 -18.1648 2.00000 37 -18.1009 2.00000 38 -17.9611 2.00000 39 -17.9287 2.00000 40 -17.7498 2.00000 41 -17.2855 2.00000 42 -17.1256 2.00000 43 -17.1105 2.00000 44 -16.9789 2.00000 45 -16.9025 2.00000 46 -16.8417 2.00000 47 -16.7626 2.00000 48 -16.6858 2.00000 49 -16.5903 2.00000 50 -16.4192 2.00000 51 -16.0236 2.00000 52 -15.9535 2.00000 53 -15.8583 2.00000 54 -15.7524 2.00000 55 -15.6211 2.00000 56 -15.3572 2.00000 57 -15.2734 2.00000 58 -15.2503 2.00000 59 -15.0652 2.00000 60 -15.0050 2.00000 61 -14.9817 2.00000 62 -14.7838 2.00000 63 -14.7544 2.00000 64 -14.7202 2.00000 65 -14.4209 2.00000 66 -14.3462 2.00000 67 -14.2862 2.00000 68 -14.2150 2.00000 69 -14.1973 2.00000 70 -14.1760 2.00000 71 -14.0838 2.00000 72 -14.0238 2.00000 73 -13.9852 2.00000 74 -13.9687 2.00000 75 -13.9287 2.00000 76 -13.8704 2.00000 77 -13.7173 2.00000 78 -13.6617 2.00000 79 -13.4970 2.00000 80 -13.3941 2.00000 81 -13.0407 2.00000 82 -12.9208 2.00000 83 -12.8815 2.00000 84 -12.7824 2.00000 85 -12.6611 2.00000 86 -12.5611 2.00000 87 -12.5441 2.00000 88 -12.5085 2.00000 89 -12.4459 2.00000 90 -12.2863 2.00000 91 -12.1707 2.00000 92 -11.9983 2.00000 93 -11.9617 2.00000 94 -11.7390 2.00000 95 -11.6944 2.00000 96 -11.6197 2.00000 97 -11.4649 2.00000 98 -11.4504 2.00000 99 -11.3321 2.00000 100 -11.2033 2.00000 101 -11.1609 2.00000 102 -11.0742 2.00000 103 -11.0429 2.00000 104 -10.9903 2.00000 105 -10.9693 2.00000 106 -10.8939 2.00000 107 -10.8303 2.00000 108 -10.6902 2.00000 109 -10.6494 2.00000 110 -10.5743 2.00000 111 -10.5498 2.00000 112 -10.5260 2.00000 113 -10.4225 2.00000 114 -10.3768 2.00000 115 -10.3330 2.00000 116 -10.2714 2.00000 117 -10.2648 2.00000 118 -10.2035 2.00000 119 -10.1868 2.00000 120 -10.1032 2.00000 121 -10.0607 2.00000 122 -10.0052 2.00000 123 -9.9238 2.00000 124 -9.8047 2.00000 125 -9.7118 2.00000 126 -9.5744 2.00000 127 -9.4763 2.00000 128 -9.4165 2.00000 129 -9.3338 2.00000 130 -9.2226 2.00000 131 -9.1724 2.00000 132 -9.1176 2.00000 133 -9.0944 2.00000 134 -9.0434 2.00000 135 -8.9513 2.00000 136 -8.8661 2.00000 137 -8.8185 2.00000 138 -8.8024 2.00000 139 -8.7922 2.00000 140 -8.7113 2.00000 141 -8.6962 2.00000 142 -8.4676 2.00000 143 -8.4027 2.00000 144 -8.3507 2.00000 145 -8.2866 2.00000 146 -8.1410 2.00000 147 -8.1034 2.00000 148 -8.0797 2.00000 149 -8.0147 2.00000 150 -7.9012 2.00000 151 -7.8625 2.00000 152 -7.8408 2.00000 153 -7.7963 2.00000 154 -7.7771 2.00000 155 -7.7051 2.00000 156 -7.6647 2.00000 157 -7.6212 2.00000 158 -7.5728 2.00000 159 -7.5252 2.00000 160 -7.4212 2.00000 161 -7.3914 2.00000 162 -7.3447 2.00000 163 -7.2993 2.00000 164 -7.2177 2.00000 165 -7.1950 2.00000 166 -7.1601 2.00000 167 -7.1383 2.00000 168 -7.1244 2.00000 169 -7.1149 2.00000 170 -7.0995 2.00000 171 -7.0556 2.00000 172 -7.0331 2.00000 173 -7.0185 2.00000 174 -6.9980 2.00000 175 -6.9616 2.00000 176 -6.9361 2.00000 177 -6.9085 2.00000 178 -6.8863 2.00000 179 -6.8529 2.00000 180 -6.8210 2.00000 181 -6.8125 2.00000 182 -6.7937 2.00000 183 -6.7473 2.00000 184 -6.7392 2.00000 185 -6.6919 2.00000 186 -6.6867 2.00000 187 -6.6592 2.00000 188 -6.6390 2.00000 189 -6.5910 2.00000 190 -6.5711 2.00000 191 -6.5237 2.00000 192 -6.4773 2.00000 193 -6.4594 2.00000 194 -6.4422 2.00000 195 -6.3978 2.00000 196 -6.3805 2.00000 197 -6.3762 2.00000 198 -6.3529 2.00000 199 -6.3344 2.00000 200 -6.2918 2.00000 201 -6.2661 2.00000 202 -6.2251 2.00000 203 -6.1961 2.00000 204 -6.1812 2.00000 205 -6.1464 2.00000 206 -6.1253 2.00000 207 -6.1054 2.00000 208 -6.0967 2.00000 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3802.66393 108.76862 -2926.59747 -186.47208 2263.89239 1134.97829 Hartree 6016.72328 9679.11324 6543.76520 -314.70175 1157.75740 218.77199 E(xc) -2772.22825 -2774.05904 -2771.65427 1.02089 5.79767 4.90122 Local -10846.20532-18510.52046-12304.05778 528.61835 -3350.70965 -1274.13038 n-local -1259.53041 -1258.26052 -1257.45102 -8.18414 0.17353 -5.20521 augment 137.11654 139.36968 140.91337 -0.37908 2.28594 0.25366 Kinetic 11609.68421 11701.85731 11657.89686 -17.72250 -81.88963 -75.04905 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.2894951 -17.9167842 -21.3707322 2.1796880 -2.6923592 4.5205123 in kB -13.8846711 -11.6850425 -13.9376527 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5483406E-03 (-0.1074247E-01) number of electron 692.0000041 magnetization augmentation part 29.5008313 magnetization free energy = -0.142861581125E+04 energy without entropy= -0.142866646839E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1746322E-03 (-0.2301624E-03) number of electron 692.0000041 magnetization augmentation part 29.5001833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9806 0.9806 free energy = -0.142861598588E+04 energy without entropy= -0.142866663609E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1227833E-04 (-0.6578792E-05) number of electron 692.0000041 magnetization augmentation part 29.5005321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 0.9863 1.9639 free energy = -0.142861597360E+04 energy without entropy= -0.142866660049E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 4) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.4228641E-06 (-0.3278205E-05) number of electron 692.0000041 magnetization augmentation part 29.5005321 magnetization free energy = -0.142861597318E+04 energy without entropy= -0.142866664896E+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 -57.1519 2 -55.2398 3 -55.2583 4 -57.1721 5 -55.1039 6 -55.3062 7 -55.3219 8 -55.2075 9 -57.2438 10 -57.2641 11 -55.3560 12 -54.4387 13 -54.3195 14 -55.8703 15 -54.3724 16 -54.4874 17 -55.6871 18 -54.2633 19 -54.3660 20 -55.4114 21 -54.4184 22 -54.2555 23 -57.4304 24 -55.5428 25 -55.5402 26 -57.4755 27 -55.4434 28 -55.5490 29 -55.5149 30 -55.3634 31 -57.4108 32 -57.4585 33 -55.3409 34 -54.1425 35 -54.0938 36 -55.4575 37 -53.9070 38 -54.1660 39 -55.5966 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0.027 -0.315 0.241 0.248 0.208 1.527 0.035 0.027 0.131 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003 -0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3803.08083 109.31976 -2924.68360 -185.79038 2264.25680 1135.52635 Hartree 6016.90474 9679.66714 6545.05268 -314.08221 1158.03854 219.00450 E(xc) -2772.25438 -2774.08174 -2771.67442 1.02154 5.79732 4.90260 Local -10846.04281-18511.60673-12307.18325 527.29457 -3351.35028 -1274.87128 n-local -1259.53581 -1258.28040 -1257.47487 -8.18081 0.16702 -5.21144 augment 137.11096 139.36362 140.90710 -0.37933 2.28830 0.25262 Kinetic 11609.84770 11701.97874 11658.00939 -17.76073 -81.82078 -75.06102 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.2360369 -17.8252283 -21.2325939 2.1226536 -2.6230834 4.5423291 in kB -13.8498065 -11.6253313 -13.8475611 1.3843610 -1.7107334 2.9624350 external PRESSURE = -13.1075663 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.60640 5.98902 11.93129 -0.003243 -0.006509 0.000515 0.29965 6.68779 12.53368 0.001468 -0.000786 0.004267 0.38980 7.96215 11.95514 0.002646 -0.000899 0.001507 12.78423 8.07690 10.92125 -0.018176 -0.002985 -0.014722 1.31236 8.90613 12.39265 -0.002940 -0.006699 0.003978 2.11878 8.49136 13.44603 0.008131 0.000943 0.005300 2.04141 7.20847 0.46873 0.003808 -0.003246 0.010025 1.13672 6.25410 0.01807 0.010414 0.008899 0.010284 2.88745 7.17860 1.68933 0.000178 -0.011550 0.008192 3.01031 9.32149 0.75416 0.000838 0.004151 -0.005998 3.65024 9.07416 3.12482 -0.005587 -0.014144 0.009829 4.58734 10.09567 3.26732 0.000070 -0.001161 -0.001305 4.67692 10.80436 4.46710 -0.001577 -0.000348 0.003694 3.82369 10.47161 5.51756 0.004966 0.010677 0.010823 2.89515 9.43067 5.38485 0.000287 0.005354 -0.001819 2.80885 8.73329 4.19339 -0.000866 0.004160 0.000400 4.46804 12.27224 7.04605 0.000558 0.005801 -0.002579 5.85648 12.37560 7.08205 -0.001467 -0.001428 -0.001691 6.43758 0.03168 7.66286 -0.005361 0.004076 0.006334 5.62731 1.03775 8.19253 -0.000224 0.010976 -0.001107 4.23466 0.94155 8.11413 0.000457 -0.006106 0.000517 3.66097 13.29249 7.53844 0.002749 -0.002598 -0.000370 7.17851 2.06088 9.89478 0.001438 -0.003813 0.002115 7.29830 3.43055 10.46681 -0.004444 0.004824 0.001737 6.34120 4.24601 9.85491 -0.003665 0.007880 0.001466 5.65694 3.45027 8.81291 -0.001035 -0.001036 -0.002451 6.13704 5.57702 10.20820 -0.000186 -0.000658 -0.005203 7.00935 6.05859 11.17657 0.001874 0.000140 -0.004562 7.98640 5.25087 11.76396 0.001386 -0.004111 -0.001656 8.15565 3.90583 11.45327 0.000021 0.008941 0.008829 8.83750 6.10338 12.62146 0.011651 0.010148 0.000399 7.20240 7.45162 11.66285 0.001034 0.001864 -0.007017 9.26361 8.56316 12.61504 -0.001777 -0.001832 0.001563 10.26276 8.50482 0.05589 -0.001192 0.007467 -0.011602 11.25205 9.47893 0.09058 -0.011608 0.000228 -0.004398 11.22560 10.53540 12.72115 0.009350 0.000667 0.006273 10.19610 10.63709 11.78439 0.005463 -0.014354 0.013307 9.21644 9.65017 11.72620 0.017044 -0.006671 0.007016 12.58100 11.97262 0.44527 -0.005131 0.002710 0.007311 0.44925 12.10521 0.82481 0.002543 -0.000481 -0.005556 0.76604 12.50120 2.13105 0.008609 0.001755 -0.003103 13.20597 12.79983 3.02505 -0.006209 -0.000360 -0.008221 11.87311 12.77329 2.59013 -0.009198 0.003989 -0.004396 11.55586 12.34752 1.31613 -0.000189 0.000631 -0.003597 12.54996 12.32441 5.32269 -0.008804 -0.001011 0.009461 12.60514 13.03715 6.60571 -0.006940 0.004367 0.014673 0.18886 0.48553 6.54030 0.009532 0.002016 0.005181 0.67124 0.53742 5.11363 0.003868 0.006224 0.018538 0.61192 1.17238 7.67685 -0.002281 -0.003473 -0.003578 13.31693 0.96635 8.82971 0.002885 0.003944 -0.011311 12.15297 0.20232 8.80678 -0.000797 -0.005306 -0.012331 11.78533 12.89289 7.71490 0.007800 0.013054 0.003324 11.45982 0.30835 10.10478 -0.007477 -0.011027 -0.010626 0.04831 1.49363 10.24601 0.002771 -0.001009 -0.001250 11.92425 1.47455 12.26734 -0.000448 0.002305 0.019217 10.57505 1.48579 12.67092 -0.004131 -0.009949 -0.010879 10.21064 1.92835 0.40462 -0.013488 0.001671 -0.008711 11.17966 2.39321 1.29562 -0.000059 0.005591 -0.011016 12.52477 2.35874 0.91730 -0.004946 0.002124 0.002806 12.89735 1.89287 13.19599 0.002525 -0.004961 -0.002228 9.78600 3.38517 3.06835 -0.005303 0.000305 -0.000884 8.83397 4.03366 2.27309 -0.000230 -0.001361 0.011629 7.76968 4.71626 2.87107 0.006520 -0.002864 0.014459 7.64473 4.75685 4.25909 -0.008868 -0.001773 0.002439 8.59237 4.09243 5.05215 0.006257 -0.001497 -0.019172 9.65146 3.40700 4.46664 -0.010666 0.009349 -0.021914 5.40883 5.37846 5.43684 0.001887 -0.001327 -0.003893 5.13414 6.51769 6.38783 -0.003331 -0.002785 0.001216 6.24332 7.37138 6.37813 0.004224 0.007347 0.004828 7.18474 6.88539 5.34637 0.003964 -0.001309 -0.009316 6.39090 8.45135 7.24623 -0.006430 0.000872 0.000246 5.32182 8.65913 8.10665 0.007719 0.001640 -0.005546 4.16741 7.87446 8.06716 0.006087 -0.006179 -0.008662 4.04139 6.77089 7.21919 0.005483 -0.001226 -0.005589 3.16729 8.49752 8.98113 -0.005737 -0.001731 0.002224 5.12499 9.75787 9.08378 0.003515 -0.006956 -0.007335 3.06253 10.78666 10.06009 0.002872 0.003505 0.002919 1.69834 10.94125 9.79111 -0.002862 0.000577 -0.002391 1.02921 12.11059 10.14340 -0.001610 0.006863 -0.001049 1.73310 13.19089 10.68325 0.000072 0.000528 -0.000799 3.06231 12.99195 11.07340 -0.006740 0.001112 -0.004053 3.71989 11.79457 10.78792 0.000306 0.000953 -0.002525 1.49448 3.64592 10.09695 0.002202 -0.016680 -0.019610 0.09335 3.06855 10.24958 0.018272 0.015565 -0.016353 12.56820 3.59545 9.26079 0.006667 -0.001994 0.006242 12.96714 4.30740 8.18115 -0.010022 0.004097 0.005281 0.90604 4.52970 7.90357 -0.003259 -0.000885 -0.001415 1.86181 4.18749 8.79718 -0.008801 -0.003240 0.008763 11.08216 5.87773 7.96818 0.001534 0.014073 0.008720 10.87206 6.99976 7.04761 0.006186 0.004115 0.001217 11.51670 6.71008 5.83574 -0.001729 -0.006630 0.010971 12.30425 5.46474 6.02870 0.000069 0.007079 -0.028481 11.39071 7.53273 4.71827 -0.002575 0.001567 0.004997 10.63192 8.68031 4.93085 0.005682 -0.002524 0.000297 10.10904 9.01614 6.18164 0.007364 -0.000654 -0.009275 10.18757 8.18314 7.28539 0.005804 -0.019290 0.003256 9.33313 10.26463 6.05312 -0.007453 0.000376 0.014824 10.10016 9.66349 3.95032 -0.002089 -0.000500 -0.014070 8.61310 11.69509 4.16920 0.018747 -0.011561 0.007026 7.82252 11.58175 3.02089 0.010525 0.009595 0.020294 7.03103 12.65304 2.60512 0.007093 0.006075 0.012055 7.03251 0.37031 3.35105 0.009874 -0.004389 0.003423 7.86651 0.49658 4.46797 0.001136 -0.004610 -0.000465 8.65778 12.90678 4.87287 -0.000419 -0.008033 -0.005668 5.58537 1.72800 1.95109 -0.001039 -0.002281 -0.002106 4.39696 2.45658 2.05729 0.003505 0.004080 0.004597 3.75460 2.86739 0.89191 -0.005252 0.009195 0.014034 4.27784 2.54732 13.17331 -0.011110 0.003011 0.012279 5.46206 1.81492 13.09152 0.007525 -0.002409 0.006547 6.13469 1.41137 0.70639 -0.006127 0.004506 0.002631 12.06969 6.88122 11.01330 0.001783 0.004769 -0.006991 3.38344 8.49808 1.85142 0.009527 -0.003509 -0.005951 6.18679 2.14848 8.88263 -0.004726 0.003469 -0.000914 8.40342 7.44243 12.41826 0.002625 -0.002028 -0.008790 13.38164 13.02013 4.42521 0.008349 -0.004142 0.010238 12.28263 1.05596 10.94839 0.000318 -0.005631 0.006809 6.71991 5.63232 4.92443 0.001675 0.001344 0.002323 3.76773 9.66565 9.51871 0.000408 -0.009598 0.000191 12.04841 5.03855 7.37610 -0.001517 0.008174 0.002762 9.30797 10.57637 4.69036 0.006744 -0.009263 0.002890 3.78601 11.09941 6.73873 0.010813 0.009374 0.010355 12.18077 4.86687 12.17493 0.005060 0.001376 0.001540 12.54329 8.98299 10.13610 -0.005299 -0.000183 -0.004707 3.08827 6.24580 2.45189 0.001532 0.002894 0.020133 3.32277 10.49328 0.61291 -0.006624 0.003819 -0.004423 12.25488 11.48146 12.72471 0.004197 -0.003494 0.010601 7.75829 1.04512 10.23740 0.002053 -0.007295 0.013076 4.80452 3.82969 8.02137 -0.000255 -0.008697 -0.007633 9.75231 5.74010 13.34301 0.012807 0.003608 0.007066 6.48999 8.42155 11.45142 0.007438 0.005924 -0.006682 10.92998 2.76624 2.61108 0.002542 0.003082 -0.010323 11.94026 11.29116 5.08229 -0.009607 -0.010073 -0.005995 1.50414 1.27095 4.61399 0.004426 -0.001400 -0.010887 10.35202 13.31313 10.35646 -0.012728 -0.000514 0.007346 2.25942 3.71436 11.06532 0.012330 -0.001322 0.008413 1.23464 1.01163 10.88286 -0.003502 -0.008032 0.006066 4.70685 4.43219 5.14780 0.000696 -0.017376 -0.011987 8.17637 7.44942 4.90483 0.005812 -0.006143 -0.006566 2.03064 8.09382 9.19794 -0.008422 0.004076 0.005265 5.93933 10.59539 9.42559 -0.012802 0.007322 -0.000492 6.20818 1.44379 3.15365 -0.009793 0.005329 -0.007495 10.53286 5.67813 9.05007 -0.004488 -0.006072 0.018748 13.05473 4.89732 5.25418 -0.012591 0.013373 -0.003572 8.77793 10.88491 6.95655 -0.007590 0.004182 0.021337 10.24540 9.67955 2.74310 0.000030 0.003865 -0.026571 1.35843 9.91322 11.98344 -0.006608 -0.007443 -0.004011 1.03998 5.26682 0.47106 0.004635 0.011431 0.005935 5.22464 10.36655 2.42813 -0.009155 -0.003350 -0.000794 5.39072 11.62051 4.56183 -0.002326 0.007531 0.008189 2.21991 9.20693 6.21162 0.009782 0.018864 -0.000246 2.06856 7.94145 4.07983 -0.000422 0.007251 -0.002313 6.50186 11.57230 6.73353 -0.002198 0.001669 -0.002602 7.52128 0.08686 7.75251 0.000676 0.001475 0.004565 3.60856 1.72099 8.54254 0.006476 -0.000923 0.003181 2.58321 13.15096 7.53148 0.000454 -0.001485 -0.004755 5.37654 6.19786 9.73643 0.011450 -0.008193 -0.004006 8.93161 3.29568 11.91606 -0.004267 0.006132 0.004449 10.28309 7.69395 0.77626 -0.001810 0.006308 -0.003271 12.02606 9.43348 0.85522 -0.007679 0.000583 0.008209 10.15585 11.48405 11.10183 0.008115 -0.001362 0.007965 8.41777 9.73669 10.98995 0.015123 0.001368 -0.002103 1.25037 11.85253 0.12926 -0.017351 -0.005851 0.012066 1.81046 12.53600 2.44368 -0.015041 0.003486 0.023247 11.07151 13.06573 3.26760 0.007868 0.003409 0.017091 10.51646 12.28314 0.99648 0.008862 -0.005280 0.006866 1.47768 1.83296 7.64404 -0.011696 -0.008743 0.005310 10.92293 12.22385 7.74590 0.006256 0.011812 0.004286 9.80473 1.11156 11.99853 0.015034 0.003162 -0.010466 9.16214 1.88652 0.69875 -0.000561 0.003074 -0.001173 13.28739 2.67300 1.63224 -0.013340 -0.000038 -0.000697 0.48653 1.85686 12.94535 -0.022141 -0.003016 -0.012435 8.96022 4.07218 1.19415 -0.008993 0.000434 0.002318 7.05071 5.25158 2.24881 0.000905 0.000501 0.005272 8.50548 4.13644 6.14096 0.007972 -0.001407 -0.024543 10.40091 2.90200 5.07891 -0.003647 0.003388 -0.024113 7.26515 9.10261 7.25444 -0.011757 -0.007039 -0.001698 3.14587 6.15331 7.20216 0.003710 0.002836 -0.002176 1.12286 10.14046 9.33439 -0.004344 -0.005196 -0.005520 13.43045 12.13420 9.98241 0.001787 0.000044 -0.003124 3.59126 0.32175 11.59227 -0.005683 -0.007790 -0.010882 4.75914 11.67504 11.08292 -0.007055 -0.004152 -0.009109 13.23113 3.36924 11.25815 0.003142 -0.003867 0.012383 11.51126 3.43060 9.46629 0.002331 0.001397 -0.002522 1.17937 5.00472 6.96140 0.000837 0.004175 -0.011806 2.91441 4.40292 8.61870 0.003691 -0.004937 -0.008292 11.82452 7.27969 3.74977 -0.011204 0.008561 0.011136 9.73630 8.43005 8.24682 0.002474 -0.001229 -0.000537 7.80239 10.64223 2.46918 -0.002168 0.001231 -0.000611 6.37984 12.53713 1.74032 -0.004891 0.002855 -0.005841 7.85008 1.43452 5.02007 0.002841 -0.011752 -0.004932 9.28506 13.00252 5.75764 -0.013591 -0.008185 -0.018805 4.00921 2.70629 3.04661 0.014257 -0.002986 -0.013298 2.83680 3.45281 0.97088 0.006726 -0.006121 -0.001872 5.88273 1.54036 12.12376 -0.011287 -0.003320 -0.000470 7.07152 0.86154 0.62815 0.003039 -0.002155 0.000353 11.29010 6.62750 10.39733 0.009350 0.002316 0.004871 3.75713 2.87317 12.27482 -0.002155 -0.001446 -0.006301 ----------------------------------------------------------------------------------- total drift: -0.030464 -0.039715 0.050354 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6159731788 eV energy without entropy= -1428.6666489636 energy(sigma->0) = -1428.63286511 d Force = 0.6745493E-03[ 0.506E-03, 0.843E-03] d Energy = 0.7127670E-03-0.382E-04 d Force =-0.2048141E+01[-0.205E+01,-0.205E+01] d Ewald =-0.2048140E+01-0.862E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000713 1 .order -0.000675 -0.000843 -0.000506 (g-gl).g = 0.291E-02 g.g = 0.357E-02 gl.gl = 0.438E-02 g(Force) = 0.357E-02 g(Stress)= 0.000E+00 ortho = 0.205E-03 gamma = 0.66470 trial = 0.22720 opt step = 0.56827 (harmonic = 0.56827) maximal distance =0.00356982 next E = -1428.616315 (d E = -0.00105) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4838639E-04 (-0.2419051E-01) number of electron 692.0000043 magnetization augmentation part 29.5015717 magnetization free energy = -0.142861602199E+04 energy without entropy= -0.142866676747E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.3955168E-03 (-0.5147932E-03) number of electron 692.0000043 magnetization augmentation part 29.5008010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9727 0.9727 free energy = -0.142861641750E+04 energy without entropy= -0.142866713806E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.2885748E-04 (-0.1441633E-04) number of electron 692.0000043 magnetization augmentation part 29.5012686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 0.9878 1.9840 free energy = -0.142861638865E+04 energy without entropy= -0.142866709120E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 4) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.2083107E-05 (-0.7436297E-05) number of electron 692.0000043 magnetization augmentation part 29.5012686 magnetization free energy = -0.142861638656E+04 energy without entropy= -0.142866716434E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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0.010477 -0.007661 0.011114 7.64515 4.75661 4.25912 -0.028639 0.016821 0.001190 8.59285 4.09237 5.05158 0.002407 -0.001269 -0.004660 9.65133 3.40729 4.46539 0.005924 -0.003862 -0.016882 5.40898 5.37847 5.43695 -0.018354 -0.029127 -0.012150 5.13399 6.51733 6.38772 0.003920 0.007922 0.004231 6.24316 7.37132 6.37831 0.003415 -0.006049 -0.006632 7.18442 6.88499 5.34656 0.049129 0.036413 -0.021300 6.39074 8.45134 7.24599 -0.004307 0.000923 -0.000677 5.32173 8.65918 8.10608 -0.005591 -0.000148 0.002481 4.16731 7.87430 8.06672 0.005363 -0.000312 -0.005660 4.04131 6.77076 7.21884 -0.002953 -0.005418 -0.003524 3.16715 8.49742 8.98089 -0.011753 -0.009349 0.000184 5.12469 9.75787 9.08320 0.011059 -0.002245 -0.007785 3.06231 10.78648 10.05957 0.001817 0.004511 0.003740 1.69815 10.94094 9.79059 -0.008973 -0.000007 -0.002880 1.02902 12.11046 10.14286 0.001970 -0.001126 -0.002955 1.73309 13.19057 10.68251 0.000069 0.005287 0.003534 3.06231 12.99169 11.07282 -0.009141 0.002825 -0.004451 3.71971 11.79445 10.78736 0.004861 -0.007904 -0.004167 1.49500 3.64543 10.09671 -0.038154 -0.014708 -0.079270 0.09379 3.06852 10.24859 0.004071 0.011912 0.041261 12.56852 3.59529 9.26092 0.022218 0.013159 -0.021282 12.96717 4.30734 8.18093 -0.009660 0.005251 0.010582 0.90608 4.52976 7.90260 0.004551 -0.019635 0.043322 1.86193 4.18724 8.79687 -0.004897 0.010807 -0.023462 11.08257 5.87878 7.96862 -0.000542 -0.011872 0.024930 10.87220 7.00001 7.04797 0.004785 0.011255 -0.000253 11.51679 6.71006 5.83607 -0.008382 0.003909 0.006894 12.30382 5.46506 6.02903 -0.002211 0.001403 -0.009131 11.39076 7.53234 4.71843 -0.012472 0.014235 0.013640 10.63190 8.68023 4.93100 0.013622 -0.013525 -0.004918 10.10907 9.01608 6.18173 0.006409 -0.006375 -0.003174 10.18748 8.18308 7.28589 0.010144 -0.009479 -0.020883 9.33308 10.26439 6.05282 -0.010600 0.004313 0.030443 10.10021 9.66326 3.95011 -0.002967 -0.000644 -0.004318 8.61330 11.69543 4.16943 0.021591 -0.036488 0.003998 7.82267 11.58164 3.02133 0.002196 0.018869 0.012482 7.03110 12.65307 2.60513 0.001492 -0.014009 -0.008302 7.03272 0.37010 3.35068 0.005592 0.006490 0.007168 7.86651 0.49625 4.46764 0.001477 0.012359 0.007860 8.65775 12.90686 4.87305 0.003608 -0.006909 -0.000610 5.58540 1.72800 1.95137 0.008550 -0.005838 -0.016643 4.39746 2.45671 2.05777 0.001430 0.002202 0.008839 3.75508 2.86718 0.89264 -0.020965 0.019262 0.009395 4.27770 2.54695 13.17414 -0.020426 0.011642 -0.019821 5.46173 1.81476 13.09172 0.020480 -0.009829 -0.002774 6.13456 1.41144 0.70641 -0.017435 0.008597 0.012082 12.07013 6.88120 11.01338 0.002912 -0.006732 0.001794 3.38340 8.49802 1.85153 0.009691 0.005590 -0.004222 6.18655 2.14847 8.88291 -0.000448 0.004226 0.003098 8.40378 7.44242 12.41774 0.007626 0.004605 -0.007271 13.38141 13.02025 4.42604 0.013037 -0.002636 0.007068 12.28282 1.05576 10.94795 -0.007133 -0.006953 0.009244 6.72008 5.63238 4.92479 0.006638 -0.018438 -0.006538 3.76760 9.66559 9.51818 -0.002473 -0.010568 0.002249 12.04812 5.03894 7.37668 0.002818 0.010985 -0.006604 9.30802 10.57598 4.69038 -0.000910 0.007915 -0.005435 3.78619 11.09980 6.73859 0.013482 0.012207 0.013208 12.18176 4.86675 12.17534 -0.008250 -0.016728 0.001484 12.54385 8.98301 10.13657 -0.007427 -0.003956 -0.004043 3.08766 6.24642 2.45302 -0.001307 0.005839 0.012993 3.32216 10.49316 0.61301 0.002497 0.032726 -0.007045 12.25511 11.48165 12.72590 -0.001471 -0.010218 0.015641 7.75770 1.04514 10.23819 0.008232 -0.018656 0.014366 4.80460 3.82947 8.02090 0.016945 -0.012226 0.009789 9.75236 5.74019 13.34323 0.005969 0.004325 -0.000583 6.49070 8.42148 11.45062 -0.001219 0.018557 -0.008261 10.92967 2.76635 2.60983 -0.010732 0.008876 -0.009375 11.93941 11.29173 5.08283 -0.007155 -0.010391 -0.007806 1.50434 1.27073 4.61457 -0.001919 -0.005707 -0.007949 10.35195 13.31309 10.35605 -0.013900 -0.001719 0.007296 2.25948 3.71347 11.06415 0.055530 0.001941 0.066291 1.23478 1.01136 10.88227 -0.003496 -0.007246 0.008976 4.70673 4.43196 5.14767 0.020722 0.006427 -0.006199 8.17642 7.44980 4.90481 -0.033512 -0.030989 0.010336 2.03047 8.09349 9.19798 0.003341 0.009161 0.003322 5.93906 10.59557 9.42480 -0.016790 0.003268 -0.000465 6.20856 1.44386 3.15332 -0.003648 0.001055 0.004148 10.53357 5.67860 9.05073 -0.006260 0.001647 0.013937 13.05413 4.89727 5.25505 0.000131 0.004976 -0.021908 8.77787 10.88473 6.95644 -0.004312 0.000620 0.013783 10.24543 9.67946 2.74295 0.000705 0.003180 -0.027998 1.35869 9.91318 11.98340 -0.006486 -0.011828 -0.000890 1.04028 5.26683 0.47192 0.004667 0.012615 0.006097 5.22412 10.36662 2.42752 -0.008240 -0.003043 0.000969 5.39108 11.62023 4.56156 0.002844 0.015415 0.009079 2.22002 9.20729 6.21187 0.001916 0.017769 0.009334 2.06842 7.94239 4.07968 -0.009162 -0.001460 -0.000714 6.50238 11.57257 6.73315 -0.007822 0.008040 0.001289 7.52139 0.08673 7.75333 0.000270 0.002976 0.004287 3.60872 1.72078 8.54319 0.004689 -0.000617 0.002109 2.58349 13.15101 7.53119 0.002099 -0.002514 -0.004480 5.37706 6.19788 9.73577 0.008971 -0.004655 -0.004899 8.93120 3.29564 11.91637 0.000581 0.003378 0.007777 10.28286 7.69386 0.77615 -0.003896 0.004525 -0.003077 12.02567 9.43352 0.85645 -0.016980 -0.001222 -0.000549 10.15676 11.48424 11.10208 0.008630 -0.008672 0.013225 8.41910 9.73662 10.98913 0.012292 0.001829 -0.003571 1.25073 11.85254 0.13109 -0.016410 -0.007776 0.005881 1.80986 12.53620 2.44583 -0.016640 0.002423 0.016805 11.07143 13.06582 3.26896 0.007036 0.004294 0.015837 10.51640 12.28333 0.99767 -0.000667 -0.006505 0.001706 1.47805 1.83281 7.64386 -0.019543 -0.013825 0.006531 10.92253 12.22398 7.74613 0.005475 0.011513 0.004006 9.80480 1.11100 11.99726 0.017975 0.005228 -0.007425 9.16196 1.88622 0.69746 -0.007202 0.003127 0.000438 13.28747 2.67248 1.63118 -0.011966 0.002703 0.005715 0.48584 1.85661 12.94399 -0.015483 -0.002248 -0.009328 8.95909 4.07263 1.19292 -0.010804 0.000400 0.018740 7.05047 5.25205 2.24924 -0.004258 0.004072 0.003459 8.50632 4.13618 6.14048 0.008798 -0.001793 -0.026378 10.40115 2.90197 5.07725 -0.007221 0.006248 -0.027586 7.26485 9.10248 7.25422 -0.006528 -0.003378 -0.002289 3.14565 6.15324 7.20199 0.005693 0.003963 -0.002518 1.12248 10.13990 9.33414 -0.001002 -0.000476 -0.003493 13.43028 12.13397 9.98195 0.000613 0.000990 -0.003077 3.59137 0.32133 11.59171 -0.006156 -0.005603 -0.010073 4.75898 11.67442 11.08224 -0.008321 -0.002015 -0.008810 13.23127 3.36947 11.25840 0.014561 -0.013005 -0.020782 11.51196 3.43094 9.46598 -0.013941 -0.002570 0.004111 1.17928 5.00470 6.96094 0.005098 0.010655 -0.025206 2.91501 4.40278 8.61778 -0.014294 -0.009137 -0.003375 11.82420 7.27930 3.74999 -0.007967 0.006386 0.005944 9.73605 8.43009 8.24684 -0.001180 0.000469 0.009410 7.80213 10.64204 2.46970 -0.000497 0.002044 0.001249 6.37989 12.53694 1.73963 0.006306 0.004596 0.010834 7.85005 1.43453 5.01951 0.002309 -0.016999 -0.007237 9.28456 13.00255 5.75815 -0.013213 -0.007013 -0.019268 4.00995 2.70642 3.04693 0.011683 -0.000617 -0.006772 2.83744 3.45291 0.97140 0.006703 -0.006694 -0.000262 5.88265 1.54004 12.12369 -0.018049 0.000478 0.009688 7.07088 0.86164 0.62840 0.016627 -0.009342 -0.001871 11.29090 6.62706 10.39735 0.003773 0.002777 -0.000088 3.75697 2.87281 12.27497 0.003650 -0.005687 0.011928 ----------------------------------------------------------------------------------- total drift: -0.027192 -0.048560 0.051815 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6163865642 eV energy without entropy= -1428.6671643429 energy(sigma->0) = -1428.63331249 d Force = 0.3465787E-03[-0.665E-04, 0.760E-03] d Energy = 0.4133855E-03-0.668E-04 d Force =-0.3076496E+01[-0.308E+01,-0.308E+01] d Ewald =-0.3076496E+01-0.691E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4063484E-03 (-0.1018390E-01) number of electron 692.0000044 magnetization augmentation part 29.5020170 magnetization free energy = -0.142861679500E+04 energy without entropy= -0.142866754448E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1678198E-03 (-0.2137159E-03) number of electron 692.0000044 magnetization augmentation part 29.5016086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9808 0.9808 free energy = -0.142861696282E+04 energy without entropy= -0.142866772994E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1025305E-04 (-0.5849624E-05) number of electron 692.0000044 magnetization augmentation part 29.5017268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4745 0.9726 1.9764 free energy = -0.142861695256E+04 energy without entropy= -0.142866768872E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 4) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.1616208E-06 (-0.2852910E-05) number of electron 692.0000044 magnetization augmentation part 29.5017268 magnetization free energy = -0.142861695272E+04 energy without entropy= -0.142866774892E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1535 2 -55.2391 3 -55.2573 4 -57.1720 5 -55.1035 6 -55.3055 7 -55.3212 8 -55.2072 9 -57.2420 10 -57.2639 11 -55.3529 12 -54.4370 13 -54.3179 14 -55.8691 15 -54.3707 16 -54.4849 17 -55.6861 18 -54.2632 19 -54.3658 20 -55.4107 21 -54.4177 22 -54.2547 23 -57.4310 24 -55.5431 25 -55.5406 26 -57.4755 27 -55.4432 28 -55.5489 29 -55.5152 30 -55.3632 31 -57.4113 32 -57.4581 33 -55.3406 34 -54.1418 35 -54.0938 36 -55.4569 37 -53.9072 38 -54.1660 39 -55.5970 40 -54.1627 41 -54.3308 42 -55.2848 43 -54.2858 44 -54.1469 45 -57.3226 46 -55.3468 47 -55.4274 48 -57.3159 49 -55.2955 50 -55.5003 51 -55.2707 52 -55.2158 53 -56.9581 54 -57.5103 55 -55.3955 56 -54.2248 57 -54.3107 58 -55.7205 59 -54.1971 60 -54.2927 61 -56.0012 62 -54.4030 63 -54.5790 64 -55.4271 65 -54.6853 66 -54.5308 67 -57.2340 68 -55.4026 69 -55.4011 70 -57.2910 71 -55.2417 72 -55.3458 73 -55.3919 74 -55.3247 75 -57.3313 76 -57.1810 77 -55.3160 78 -54.1767 79 -54.2325 80 -55.7591 81 -54.1477 82 -54.1993 83 -56.4590 84 -55.0407 85 -55.0379 86 -56.0519 87 -55.1917 88 -54.6307 89 -57.8769 90 -55.6112 91 -55.6188 92 -57.7263 93 -55.4277 94 -55.4545 95 -55.4346 96 -55.4134 97 -57.3579 98 -57.3086 99 -55.4722 100 -54.5644 101 -54.4549 102 -55.8872 103 -54.3354 104 -54.5424 105 -55.4910 106 -53.8180 107 -53.8772 108 -53.6858 109 -54.0078 110 -54.0733 111 -70.2766 112 -70.6229 113 -70.9136 114 -70.8770 115 -70.7058 116 -70.5735 117 -70.6065 118 -70.7014 119 -71.1960 120 -70.8104 121 -77.2531 122 -75.8468 123 -75.8163 124 -75.9421 125 -76.0003 126 -76.8802 127 -76.1027 128 -76.1943 129 -76.1510 130 -76.1612 131 -77.3015 132 -76.0988 133 -75.9486 134 -75.5369 135 -75.7629 136 -77.1946 137 -75.8633 138 -76.0243 139 -76.0156 140 -75.8868 141 -77.1622 142 -76.6956 143 -76.4486 144 -76.0711 145 -75.9969 146 -37.9581 147 -38.1136 148 -37.6215 149 -37.6340 150 -37.7538 151 -37.7628 152 -37.4788 153 -37.5129 154 -37.7530 155 -37.6514 156 -38.4140 157 -38.2237 158 -37.2960 159 -37.4214 160 -36.9696 161 -37.2969 162 -37.3453 163 -37.4324 164 -37.5866 165 -37.4572 166 -38.2857 167 -38.1213 168 -37.2565 169 -37.7297 170 -37.4214 171 -37.4423 172 -37.6250 173 -37.7330 174 -38.0397 175 -37.8699 176 -38.1801 177 -38.2689 178 -37.2715 179 -37.6847 180 -37.3812 181 -37.2086 182 -37.8714 183 -38.1235 184 -38.1966 185 -37.7449 186 -38.3371 187 -38.3770 188 -37.7177 189 -37.7617 190 -37.6106 191 -37.8252 192 -36.9119 193 -37.0653 194 -37.3532 195 -37.6038 196 -39.8507 197 -36.8364 E-fermi : -0.4160 XC(G=0): -7.3483 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9923 2.00000 2 -22.6655 2.00000 3 -22.6399 2.00000 4 -22.6246 2.00000 5 -22.5866 2.00000 6 -22.5833 2.00000 7 -22.5770 2.00000 8 -22.5412 2.00000 9 -22.4682 2.00000 10 -22.4464 2.00000 11 -22.3989 2.00000 12 -22.3963 2.00000 13 -22.3496 2.00000 14 -22.2838 2.00000 15 -22.2270 2.00000 16 -22.1045 2.00000 17 -22.0909 2.00000 18 -21.9850 2.00000 19 -21.9363 2.00000 20 -21.8930 2.00000 21 -21.8808 2.00000 22 -21.8660 2.00000 23 -21.7985 2.00000 24 -21.7426 2.00000 25 -21.5015 2.00000 26 -20.2771 2.00000 27 -19.9473 2.00000 28 -19.8844 2.00000 29 -19.8774 2.00000 30 -19.7661 2.00000 31 -19.7301 2.00000 32 -19.7247 2.00000 33 -19.6910 2.00000 34 -19.6487 2.00000 35 -19.3843 2.00000 36 -18.1662 2.00000 37 -18.1028 2.00000 38 -17.9648 2.00000 39 -17.9302 2.00000 40 -17.7504 2.00000 41 -17.2862 2.00000 42 -17.1286 2.00000 43 -17.1119 2.00000 44 -16.9817 2.00000 45 -16.9031 2.00000 46 -16.8416 2.00000 47 -16.7636 2.00000 48 -16.6878 2.00000 49 -16.5922 2.00000 50 -16.4219 2.00000 51 -16.0254 2.00000 52 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0.003329 0.013230 -0.008109 10.92938 2.76650 2.60896 -0.013089 0.009025 -0.011338 11.93882 11.29200 5.08310 -0.005549 -0.005004 -0.004920 1.50445 1.27055 4.61486 -0.000547 -0.003794 -0.005776 10.35179 13.31305 10.35586 -0.009699 -0.001558 0.004061 2.25998 3.71293 11.06397 0.026196 -0.002159 0.023428 1.23484 1.01112 10.88198 -0.005329 -0.004399 0.007989 4.70683 4.43186 5.14753 0.013178 -0.003428 -0.009031 8.17618 7.44978 4.90487 -0.007008 -0.015803 -0.001328 2.03039 8.09335 9.19804 -0.000380 0.006492 0.003311 5.93875 10.59571 9.42430 -0.013461 0.005357 -0.001042 6.20877 1.44391 3.15315 0.001545 -0.002861 0.007612 10.53396 5.67891 9.05125 -0.006260 0.005473 0.014866 13.05376 4.89728 5.25541 0.004147 0.000958 -0.027878 8.77780 10.88462 6.95648 -0.005370 0.001145 0.013981 10.24546 9.67943 2.74263 -0.000862 0.002195 -0.013380 1.35881 9.91306 11.98337 -0.006105 -0.012162 0.000352 1.04051 5.26693 0.47252 0.004412 0.011847 0.006714 5.22373 10.36664 2.42714 -0.007783 -0.002930 0.002081 5.39132 11.62017 4.56146 0.000800 0.014030 0.008484 2.22011 9.20765 6.21211 0.001791 0.018114 0.008348 2.06825 7.94296 4.07958 -0.010965 -0.002592 0.001293 6.50264 11.57281 6.73293 -0.007722 0.007735 0.001980 7.52146 0.08667 7.75389 -0.001655 0.003666 0.004104 3.60886 1.72065 8.54362 0.003592 -0.001265 0.001342 2.58369 13.15102 7.53097 0.001072 -0.003105 -0.004015 5.37746 6.19785 9.73532 0.005773 -0.001010 -0.006392 8.93096 3.29564 11.91662 0.002147 0.002556 0.009000 10.28269 7.69385 0.77607 -0.004545 0.004113 -0.002918 12.02530 9.43354 0.85722 -0.018920 -0.002211 -0.002224 10.15740 11.48428 11.10234 0.008865 -0.011038 0.014801 8.42004 9.73659 10.98858 0.012151 0.002026 -0.003215 1.25081 11.85248 0.13229 -0.011728 -0.010093 -0.001078 1.80934 12.53635 2.44731 -0.008738 0.002074 0.015628 11.07144 13.06591 3.26995 0.007238 0.003915 0.012727 10.51635 12.28339 0.99843 -0.001203 -0.006833 0.000772 1.47811 1.83261 7.64380 -0.016327 -0.011079 0.006761 10.92233 12.22415 7.74631 0.004676 0.011209 0.003859 9.80499 1.11069 11.99640 0.013166 0.003194 -0.010781 9.16178 1.88607 0.69665 -0.009414 0.003512 0.001061 13.28742 2.67217 1.63056 -0.011550 0.004113 0.008747 0.48528 1.85643 12.94306 -0.006641 -0.002089 -0.008548 8.95829 4.07292 1.19231 -0.011443 0.000820 0.021470 7.05028 5.25238 2.24953 -0.003973 0.003685 0.004628 8.50693 4.13600 6.13996 0.009123 -0.002116 -0.021517 10.40124 2.90200 5.07598 -0.005800 0.005592 -0.026461 7.26462 9.10237 7.25406 -0.002550 -0.000327 -0.002424 3.14556 6.15323 7.20186 0.004275 0.002645 -0.002907 1.12223 10.13954 9.33395 0.000536 0.001949 -0.002447 13.43018 12.13383 9.98163 0.000193 0.001673 -0.002885 3.59139 0.32101 11.59128 -0.005525 -0.002698 -0.008651 4.75881 11.67401 11.08175 -0.005499 -0.001016 -0.007473 13.23147 3.36950 11.25838 0.018179 -0.013804 -0.027545 11.51229 3.43113 9.46582 -0.013453 -0.003455 0.005773 1.17927 5.00477 6.96044 0.003050 0.006648 -0.017187 2.91527 4.40262 8.61718 -0.021591 -0.010669 -0.001168 11.82393 7.27911 3.75017 -0.007006 0.005349 0.004987 9.73588 8.43011 8.24692 0.000080 -0.000503 0.007825 7.80197 10.64194 2.47003 0.000482 0.006713 0.004712 6.37997 12.53687 1.73929 0.010582 0.004047 0.017081 7.85005 1.43441 5.01910 0.002190 -0.012809 -0.003816 9.28414 13.00252 5.75831 -0.008935 -0.005486 -0.013802 4.01050 2.70649 3.04708 0.008803 0.001633 0.001999 2.83789 3.45292 0.97172 -0.001553 -0.001661 0.002210 5.88246 1.53984 12.12372 -0.017990 0.000362 0.010596 7.07062 0.86163 0.62853 0.016514 -0.008763 -0.001794 11.29143 6.62681 10.39735 -0.000067 0.001767 -0.002473 3.75690 2.87254 12.27517 0.001650 -0.004936 0.013662 ----------------------------------------------------------------------------------- total drift: -0.025186 -0.048740 0.041579 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6169527241 eV energy without entropy= -1428.6677489219 energy(sigma->0) = -1428.63388479 d Force = 0.5272099E-03[ 0.425E-03, 0.629E-03] d Energy = 0.5661599E-03-0.389E-04 d Force =-0.1828969E+01[-0.183E+01,-0.183E+01] d Ewald =-0.1828969E+01-0.261E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000566 1 .order -0.000527 -0.000629 -0.000425 (g-gl).g = 0.447E-02 g.g = 0.392E-02 gl.gl = 0.357E-02 g(Force) = 0.392E-02 g(Stress)= 0.000E+00 ortho =-0.195E-03 gamma = 1.25093 trial = 0.17118 opt step = 0.52859 (harmonic = 0.52859) maximal distance =0.00458237 next E = -1428.617358 (d E = -0.00097) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2366158E-03 (-0.4425783E-01) number of electron 692.0000048 magnetization augmentation part 29.5030530 magnetization free energy = -0.142861671595E+04 energy without entropy= -0.142866750617E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.7217715E-03 (-0.9186158E-03) number of electron 692.0000048 magnetization augmentation part 29.5024682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9839 0.9839 free energy = -0.142861743772E+04 energy without entropy= -0.142866822586E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.4753700E-04 (-0.2521462E-04) number of electron 692.0000048 magnetization augmentation part 29.5026668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4854 0.9836 1.9871 free energy = -0.142861739018E+04 energy without entropy= -0.142866811922E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.2142115E-05 (-0.1179440E-04) number of electron 692.0000048 magnetization augmentation part 29.5028613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3419 2.3033 0.8612 0.8612 free energy = -0.142861738804E+04 energy without entropy= -0.142866820636E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 5) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.9671057E-06 (-0.2140416E-05) number of electron 692.0000048 magnetization augmentation part 29.5028613 magnetization free energy = -0.142861738707E+04 energy without entropy= -0.142866813116E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1545 2 -55.2390 3 -55.2568 4 -57.1731 5 -55.1034 6 -55.3053 7 -55.3205 8 -55.2069 9 -57.2417 10 -57.2626 11 -55.3517 12 -54.4364 13 -54.3177 14 -55.8690 15 -54.3707 16 -54.4842 17 -55.6856 18 -54.2629 19 -54.3654 20 -55.4100 21 -54.4171 22 -54.2540 23 -57.4307 24 -55.5433 25 -55.5403 26 -57.4765 27 -55.4427 28 -55.5489 29 -55.5151 30 -55.3628 31 -57.4119 32 -57.4575 33 -55.3406 34 -54.1410 35 -54.0936 36 -55.4572 37 -53.9072 38 -54.1658 39 -55.5977 40 -54.1621 41 -54.3292 42 -55.2833 43 -54.2852 44 -54.1469 45 -57.3220 46 -55.3470 47 -55.4277 48 -57.3156 49 -55.2956 50 -55.5007 51 -55.2710 52 -55.2156 53 -56.9583 54 -57.5107 55 -55.3941 56 -54.2235 57 -54.3106 58 -55.7204 59 -54.1969 60 -54.2911 61 -55.9997 62 -54.4025 63 -54.5773 64 -55.4253 65 -54.6838 66 -54.5292 67 -57.2341 68 -55.4019 69 -55.3999 70 -57.2916 71 -55.2405 72 -55.3449 73 -55.3911 74 -55.3236 75 -57.3307 76 -57.1803 77 -55.3147 78 -54.1764 79 -54.2322 80 -55.7587 81 -54.1468 82 -54.1981 83 -56.4571 84 -55.0438 85 -55.0383 86 -56.0520 87 -55.1931 88 -54.6328 89 -57.8773 90 -55.6128 91 -55.6201 92 -57.7268 93 -55.4290 94 -55.4562 95 -55.4364 96 -55.4147 97 -57.3597 98 -57.3106 99 -55.4716 100 -54.5640 101 -54.4550 102 -55.8858 103 -54.3344 104 -54.5422 105 -55.4880 106 -53.8152 107 -53.8750 108 -53.6832 109 -54.0061 110 -54.0707 111 -70.2787 112 -70.6217 113 -70.9138 114 -70.8783 115 -70.7040 116 -70.5725 117 -70.6033 118 -70.6993 119 -71.1953 120 -70.8119 121 -77.2546 122 -75.8468 123 -75.8180 124 -75.9441 125 -75.9974 126 -76.8820 127 -76.1010 128 -76.1972 129 -76.1520 130 -76.1592 131 -77.2992 132 -76.0988 133 -75.9489 134 -75.5383 135 -75.7539 136 -77.1945 137 -75.8658 138 -76.0299 139 -76.0164 140 -75.8866 141 -77.1593 142 -76.6965 143 -76.4502 144 -76.0739 145 -75.9980 146 -37.9574 147 -38.1140 148 -37.6208 149 -37.6316 150 -37.7533 151 -37.7630 152 -37.4792 153 -37.5111 154 -37.7525 155 -37.6520 156 -38.4169 157 -38.2250 158 -37.2954 159 -37.4195 160 -36.9683 161 -37.2969 162 -37.3493 163 -37.4355 164 -37.5853 165 -37.4576 166 -38.2896 167 -38.1236 168 -37.2594 169 -37.7309 170 -37.4237 171 -37.4464 172 -37.6238 173 -37.7303 174 -38.0418 175 -37.8693 176 -38.1832 177 -38.2702 178 -37.2700 179 -37.6852 180 -37.3822 181 -37.2097 182 -37.8698 183 -38.1234 184 -38.1920 185 -37.7425 186 -38.3392 187 -38.3777 188 -37.7129 189 -37.7589 190 -37.6128 191 -37.8286 192 -36.9160 193 -37.0692 194 -37.3530 195 -37.6014 196 -39.8534 197 -36.8337 E-fermi : -0.4155 XC(G=0): -7.3481 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9941 2.00000 2 -22.6658 2.00000 3 -22.6432 2.00000 4 -22.6258 2.00000 5 -22.5846 2.00000 6 -22.5812 2.00000 7 -22.5761 2.00000 8 -22.5409 2.00000 9 -22.4713 2.00000 10 -22.4459 2.00000 11 -22.4056 2.00000 12 -22.3959 2.00000 13 -22.3503 2.00000 14 -22.2861 2.00000 15 -22.2272 2.00000 16 -22.1038 2.00000 17 -22.0895 2.00000 18 -21.9847 2.00000 19 -21.9359 2.00000 20 -21.8924 2.00000 21 -21.8822 2.00000 22 -21.8742 2.00000 23 -21.7981 2.00000 24 -21.7434 2.00000 25 -21.4776 2.00000 26 -20.2775 2.00000 27 -19.9475 2.00000 28 -19.8853 2.00000 29 -19.8782 2.00000 30 -19.7655 2.00000 31 -19.7301 2.00000 32 -19.7240 2.00000 33 -19.6909 2.00000 34 -19.6477 2.00000 35 -19.3864 2.00000 36 -18.1695 2.00000 37 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186 -6.6869 2.00000 187 -6.6597 2.00000 188 -6.6386 2.00000 189 -6.5905 2.00000 190 -6.5728 2.00000 191 -6.5243 2.00000 192 -6.4770 2.00000 193 -6.4600 2.00000 194 -6.4433 2.00000 195 -6.3977 2.00000 196 -6.3807 2.00000 197 -6.3769 2.00000 198 -6.3529 2.00000 199 -6.3347 2.00000 200 -6.2924 2.00000 201 -6.2671 2.00000 202 -6.2249 2.00000 203 -6.1973 2.00000 204 -6.1826 2.00000 205 -6.1457 2.00000 206 -6.1262 2.00000 207 -6.1046 2.00000 208 -6.0975 2.00000 209 -6.0479 2.00000 210 -6.0227 2.00000 211 -6.0044 2.00000 212 -5.9927 2.00000 213 -5.9505 2.00000 214 -5.9427 2.00000 215 -5.9157 2.00000 216 -5.9047 2.00000 217 -5.8907 2.00000 218 -5.8688 2.00000 219 -5.8479 2.00000 220 -5.8269 2.00000 221 -5.7965 2.00000 222 -5.7682 2.00000 223 -5.7540 2.00000 224 -5.7127 2.00000 225 -5.6903 2.00000 226 -5.6793 2.00000 227 -5.6366 2.00000 228 -5.6160 2.00000 229 -5.5763 2.00000 230 -5.5524 2.00000 231 -5.5291 2.00000 232 -5.5231 2.00000 233 -5.5161 2.00000 234 -5.4600 2.00000 235 -5.4486 2.00000 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-1258.38942 -1257.61621 -8.17890 0.14750 -5.21826 augment 137.10156 139.34537 140.88503 -0.37695 2.29321 0.25222 Kinetic 11610.72819 11702.60011 11658.49995 -17.87999 -81.53588 -75.11393 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.8107385 -17.3304386 -20.6214494 2.0400242 -2.3357376 4.5213478 in kB -13.5724337 -11.3026373 -13.4489823 1.3304714 -1.5233310 2.9487514 external PRESSURE = -12.7746844 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6173870720 eV energy without entropy= -1428.6681311606 energy(sigma->0) = -1428.63430177 d Force = 0.3908179E-03[-0.106E-03, 0.888E-03] d Energy = 0.4343478E-03-0.435E-04 d Force =-0.3819869E+01[-0.382E+01,-0.382E+01] d Ewald =-0.3819869E+01 0.305E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3851823E-03 (-0.1587400E-01) number of electron 692.0000050 magnetization augmentation part 29.5035660 magnetization free energy = -0.142861777322E+04 energy without entropy= -0.142866850234E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2678619E-03 (-0.3321004E-03) number of electron 692.0000050 magnetization augmentation part 29.5034900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9763 0.9763 free energy = -0.142861804108E+04 energy without entropy= -0.142866877946E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1553309E-04 (-0.8217632E-05) number of electron 692.0000050 magnetization augmentation part 29.5034848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 0.9664 1.9755 free energy = -0.142861802555E+04 energy without entropy= -0.142866869329E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.1465887E-06 (-0.3887437E-05) number of electron 692.0000050 magnetization augmentation part 29.5034848 magnetization free energy = -0.142861802570E+04 energy without entropy= -0.142866873198E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1538 2 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-181.84868 2267.20779 1137.27838 Hartree 6017.71555 9682.07458 6552.37318 -311.02376 1160.26848 219.62119 E(xc) -2772.40650 -2774.21553 -2771.79199 1.02500 5.79646 4.90818 Local -10844.88717-18516.46848-12324.79629 520.26958 -3356.46310 -1277.13884 n-local -1259.65615 -1258.44121 -1257.68276 -8.18882 0.14627 -5.22333 augment 137.10170 139.34289 140.87810 -0.37349 2.29238 0.25145 Kinetic 11611.02066 11702.79250 11658.60335 -17.83038 -81.51542 -75.12738 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6852831 -17.2018404 -20.4667586 2.0294424 -2.2671480 4.5696547 in kB -13.4906136 -11.2187675 -13.3480954 1.3235701 -1.4785980 2.9802563 external PRESSURE = -12.6858255 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal 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0.67116 0.53786 5.11649 0.001369 -0.015377 -0.015434 0.61195 1.17269 7.67676 -0.005501 -0.003404 0.013291 13.31627 0.96702 8.82879 0.006151 0.000086 0.008521 12.15234 0.20297 8.80592 0.000601 0.009518 0.011617 11.78369 12.89395 7.71548 0.005832 0.002211 -0.010973 11.45931 0.30769 10.10300 -0.001548 0.010611 0.025802 0.04842 1.49296 10.24525 0.000234 0.003855 -0.011662 11.92372 1.47432 12.26531 -0.012632 -0.014474 -0.011392 10.57426 1.48446 12.66652 0.000681 0.003958 0.018157 10.20920 1.92776 0.39959 0.001402 0.009014 0.002768 11.17826 2.39346 1.29055 -0.007145 0.002898 0.008555 12.52387 2.35799 0.91455 -0.009334 0.003327 -0.014142 12.89614 1.89243 13.19341 -0.007275 -0.005920 -0.002222 9.78402 3.38605 3.06359 0.015493 -0.006397 -0.019433 8.83138 4.03521 2.27012 0.002703 -0.005937 -0.000318 7.76895 4.71746 2.87158 -0.006303 0.000446 -0.017440 7.64506 4.75671 4.25930 -0.009331 0.006821 -0.004887 8.59413 4.09221 5.04979 -0.008594 0.003895 -0.015899 9.65133 3.40779 4.46143 0.006896 -0.007985 -0.005262 5.40888 5.37757 5.43678 0.012228 0.000722 -0.006237 5.13389 6.51670 6.38751 0.008009 0.000954 -0.006520 6.24295 7.37080 6.37834 0.008693 -0.007203 -0.016840 7.18490 6.88511 5.34654 -0.016966 -0.006060 0.007462 6.39014 8.45127 7.24527 -0.006408 -0.008584 -0.007254 5.32114 8.65927 8.10473 -0.009877 -0.005585 0.004735 4.16716 7.87391 8.06540 -0.016365 0.001784 0.005420 4.04094 6.77023 7.21783 0.002535 0.004751 0.005750 3.16650 8.49674 8.98016 0.006706 -0.005677 -0.004339 5.12421 9.75775 9.08132 -0.009220 0.001805 0.001469 3.06173 10.78609 10.05823 -0.007993 -0.010844 -0.007513 1.69727 10.94011 9.78911 -0.001759 -0.001437 -0.000707 1.02859 12.10996 10.14124 0.000418 -0.007610 -0.006588 1.73304 13.18994 10.68072 -0.005857 -0.000263 0.003770 3.06197 12.99103 11.07105 0.000850 -0.006802 -0.006183 3.71935 11.79379 10.78564 -0.007103 -0.007874 -0.006338 1.49563 3.64364 10.09382 0.044814 0.008106 0.037475 0.09502 3.06881 10.24796 -0.008707 -0.013645 0.031812 12.57009 3.59539 9.26040 -0.015978 0.004181 -0.004070 12.96702 4.30758 8.18063 0.017094 0.019222 -0.008123 0.90620 4.52923 7.90153 -0.003935 0.013211 -0.009800 1.86238 4.18697 8.79501 0.015009 -0.003932 -0.014162 11.08362 5.88084 7.97086 -0.003289 -0.030826 0.008008 10.87284 7.00099 7.04904 0.005912 -0.010060 0.016757 11.51660 6.71029 5.83716 -0.009800 0.010226 0.002287 12.30258 5.46590 6.02976 0.011531 -0.017280 0.006550 11.39040 7.53184 4.71940 -0.004319 0.007161 -0.002636 10.63228 8.67964 4.93115 -0.008475 0.015362 -0.009624 10.10935 9.01566 6.18191 -0.006084 0.005425 -0.005290 10.18755 8.18285 7.28628 -0.006889 0.025568 -0.008130 9.33260 10.26382 6.05327 0.007248 -0.005797 0.009297 10.10025 9.66263 3.94921 0.000017 -0.000899 0.000264 8.61464 11.69490 4.17019 -0.009258 -0.007086 -0.009088 7.82308 11.58193 3.02275 -0.005264 -0.012274 -0.020900 7.03132 12.65252 2.60473 0.004538 -0.001855 -0.002270 7.03340 0.36993 3.34996 -0.002139 0.001471 0.000287 7.86663 0.49582 4.46711 0.006547 -0.004649 -0.000451 8.65777 12.90671 4.87340 -0.002019 -0.016256 -0.013830 5.58579 1.72783 1.95155 0.001623 0.005106 0.000278 4.39883 2.45713 2.05922 -0.004176 0.000586 -0.014642 3.75563 2.86736 0.89479 0.003472 0.002568 -0.027957 4.27667 2.54635 13.17546 0.012874 -0.003630 -0.011291 5.46141 1.81407 13.09211 -0.021879 0.012551 -0.000953 6.13373 1.41179 0.70687 0.017649 -0.017797 -0.006178 12.07146 6.88075 11.01377 0.005750 -0.013836 0.010122 3.38372 8.49815 1.85182 0.006867 0.011275 0.018348 6.18598 2.14859 8.88389 0.009889 -0.002034 0.009943 8.40511 7.44259 12.41606 0.004908 0.001349 -0.005215 13.38128 13.02037 4.42847 -0.003324 -0.010406 -0.009238 12.28299 1.05492 10.94712 -0.009915 -0.003696 0.001125 6.72079 5.63169 4.92549 -0.007434 -0.007065 0.000877 3.76710 9.66499 9.51686 -0.004683 -0.005359 0.004420 12.04756 5.04040 7.37792 0.018711 -0.002796 -0.005923 9.30812 10.57525 4.69025 0.005260 -0.003537 0.008857 3.78722 11.10127 6.73868 0.005742 -0.007699 -0.001510 12.18409 4.86592 12.17641 -0.004636 0.010336 -0.008092 12.54495 8.98302 10.13752 -0.012503 -0.001163 -0.010063 3.08597 6.24811 2.45680 -0.001542 -0.009279 0.019063 3.32056 10.49393 0.61305 -0.002987 -0.002534 0.001444 12.25561 11.48168 12.72978 -0.002920 -0.010739 0.006460 7.75629 1.04470 10.24082 -0.008261 0.007802 0.002548 4.80535 3.82848 8.01988 -0.003507 0.004244 -0.006832 9.75275 5.74063 13.34377 0.006500 0.004342 -0.004613 6.49264 8.42199 11.44812 0.007562 0.007471 -0.006476 10.92826 2.76707 2.60599 -0.010160 0.005951 -0.012887 11.93689 11.29292 5.08400 -0.000794 0.002963 0.001344 1.50483 1.26994 4.61580 0.002422 0.002173 -0.001617 10.35126 13.31292 10.35521 -0.000109 -0.001655 -0.003426 2.26132 3.71108 11.06283 -0.011629 -0.005052 -0.036503 1.23495 1.01038 10.88107 -0.009829 0.003361 0.006543 4.70713 4.43134 5.14696 0.004436 -0.012649 -0.010799 8.17580 7.44983 4.90488 0.021010 0.000874 -0.013231 2.03006 8.09293 9.19824 0.000134 0.002029 -0.000133 5.93767 10.59625 9.42267 -0.005032 0.006406 -0.001775 6.20957 1.44396 3.15273 0.008685 -0.006752 0.015552 10.53517 5.68003 9.05312 -0.009070 0.010027 0.016203 13.05264 4.89725 5.25622 -0.000066 0.002429 -0.027782 8.77749 10.88429 6.95675 -0.005144 -0.000252 0.010616 10.24549 9.67932 2.74173 -0.003392 0.000146 0.009841 1.35913 9.91254 11.98330 -0.004456 -0.009996 0.002892 1.04130 5.26737 0.47452 0.002500 0.008249 0.007588 5.22237 10.36668 2.42595 -0.007572 -0.003200 0.007646 5.39209 11.62010 4.56119 -0.007649 0.006936 0.005439 2.22040 9.20903 6.21294 0.005208 0.020273 -0.000138 2.06758 7.94481 4.07931 -0.013836 -0.003739 0.007156 6.50341 11.57364 6.73223 -0.005249 0.004363 0.002801 7.52164 0.08652 7.75574 -0.005476 0.005491 0.002997 3.60932 1.72019 8.54501 -0.000952 -0.001248 -0.000338 2.58432 13.15100 7.53022 -0.004742 -0.004751 -0.002621 5.37876 6.19781 9.73376 -0.001360 0.008258 -0.008972 8.93020 3.29564 11.91756 0.003310 0.001516 0.009811 10.28207 7.69382 0.77575 -0.005550 0.000565 0.000355 12.02385 9.43356 0.85969 -0.016207 -0.004416 -0.000166 10.15958 11.48428 11.10337 0.009287 -0.009597 0.012905 8.42322 9.73651 10.98678 0.010242 0.002827 -0.003317 1.25107 11.85216 0.13608 -0.003249 -0.014462 -0.015883 1.80773 12.53686 2.45229 0.012591 0.001016 0.010620 11.07154 13.06624 3.27323 0.005800 0.003307 0.003750 10.51618 12.28353 1.00092 0.000078 -0.007456 -0.001206 1.47825 1.83189 7.64368 -0.002599 0.000265 0.007238 10.92168 12.22482 7.74694 0.000065 0.008366 0.002803 9.80563 1.10968 11.99342 -0.000159 -0.001595 -0.017213 9.16107 1.88558 0.69402 -0.009488 0.005164 0.000931 13.28717 2.67123 1.62866 -0.014339 0.006472 0.012750 0.48357 1.85582 12.93994 0.015966 -0.001421 -0.004270 8.95555 4.07388 1.19053 -0.011915 0.002268 0.017374 7.04962 5.25349 2.25056 -0.004960 0.003711 0.004744 8.50898 4.13538 6.13815 0.009377 -0.002762 -0.004005 10.40151 2.90215 5.07161 0.005909 -0.001457 -0.015909 7.26388 9.10207 7.25352 0.006347 0.006643 -0.002926 3.14527 6.15320 7.20141 -0.000804 -0.002193 -0.004375 1.12146 10.13843 9.33334 0.003837 0.007826 -0.000304 13.42984 12.13341 9.98057 -0.000889 0.003219 -0.002666 3.59142 0.32001 11.58981 -0.003590 0.005198 -0.004746 4.75826 11.67268 11.08009 0.002389 0.002082 -0.003735 13.23239 3.36948 11.25795 0.020667 -0.010231 -0.024854 11.51325 3.43171 9.46538 -0.009535 -0.004777 0.008759 1.17923 5.00500 6.95881 -0.004833 -0.006790 0.009787 2.91579 4.40197 8.61524 -0.025420 -0.010790 -0.000051 11.82300 7.27850 3.75080 -0.004320 0.001981 0.003180 9.73535 8.43018 8.24724 0.005069 -0.002271 -0.001777 7.80145 10.64176 2.47124 0.003022 0.012641 0.009350 6.38041 12.53664 1.73842 0.015795 0.000408 0.024768 7.85007 1.43395 5.01778 0.002482 0.002775 0.008882 9.28276 13.00238 5.75881 0.003921 -0.001461 0.001665 4.01235 2.70678 3.04776 0.001700 0.007208 0.021924 2.83921 3.45303 0.97284 -0.024631 0.012500 0.008549 5.88166 1.53920 12.12395 -0.016406 -0.000781 0.008802 7.06990 0.86152 0.62898 0.016383 -0.007402 -0.002376 11.29311 6.62598 10.39731 -0.007252 -0.000570 -0.005418 3.75664 2.87163 12.27596 -0.007279 -0.000648 0.011624 ----------------------------------------------------------------------------------- total drift: -0.021449 -0.051943 0.059081 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6180256968 eV energy without entropy= -1428.6687319829 energy(sigma->0) = -1428.63492779 d Force = 0.6074760E-03[ 0.448E-03, 0.767E-03] d Energy = 0.6386249E-03-0.311E-04 d Force =-0.2365959E+01[-0.237E+01,-0.237E+01] d Ewald =-0.2365958E+01-0.566E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000639 1 .order -0.000607 -0.000767 -0.000448 (g-gl).g = 0.431E-02 g.g = 0.447E-02 gl.gl = 0.392E-02 g(Force) = 0.447E-02 g(Stress)= 0.000E+00 ortho =-0.298E-03 gamma = 1.09861 trial = 0.18515 opt step = 0.44489 (harmonic = 0.44489) maximal distance =0.00451482 next E = -1428.618309 (d E = -0.00092) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8031374E-04 (-0.3122187E-01) number of electron 692.0000052 magnetization augmentation part 29.5047327 magnetization free energy = -0.142861794524E+04 energy without entropy= -0.142866854987E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.5105151E-03 (-0.6462691E-03) number of electron 692.0000052 magnetization augmentation part 29.5046957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9891 0.9891 free energy = -0.142861845575E+04 energy without entropy= -0.142866908079E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.3085290E-04 (-0.1682100E-04) number of electron 692.0000052 magnetization augmentation part 29.5046179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 0.9699 1.9582 free energy = -0.142861842490E+04 energy without entropy= -0.142866893565E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.3797904E-06 (-0.7567752E-05) number of electron 692.0000052 magnetization augmentation part 29.5046179 magnetization free energy = -0.142861842452E+04 energy without entropy= -0.142866897642E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1535 2 -55.2391 3 -55.2572 4 -57.1727 5 -55.1034 6 -55.3053 7 -55.3212 8 -55.2073 9 -57.2435 10 -57.2641 11 -55.3518 12 -54.4366 13 -54.3191 14 -55.8699 15 -54.3725 16 -54.4852 17 -55.6862 18 -54.2629 19 -54.3653 20 -55.4097 21 -54.4170 22 -54.2539 23 -57.4314 24 -55.5431 25 -55.5407 26 -57.4763 27 -55.4434 28 -55.5490 29 -55.5154 30 -55.3630 31 -57.4122 32 -57.4581 33 -55.3378 34 -54.1388 35 -54.0904 36 -55.4544 37 -53.9047 38 -54.1645 39 -55.5953 40 -54.1597 41 -54.3258 42 -55.2773 43 -54.2826 44 -54.1446 45 -57.3203 46 -55.3464 47 -55.4271 48 -57.3138 49 -55.2946 50 -55.5001 51 -55.2701 52 -55.2148 53 -56.9570 54 -57.5096 55 -55.3894 56 -54.2205 57 -54.3095 58 -55.7200 59 -54.1961 60 -54.2880 61 -55.9988 62 -54.3998 63 -54.5747 64 -55.4227 65 -54.6811 66 -54.5247 67 -57.2357 68 -55.4054 69 -55.4027 70 -57.2934 71 -55.2431 72 -55.3471 73 -55.3937 74 -55.3259 75 -57.3305 76 -57.1809 77 -55.3142 78 -54.1761 79 -54.2321 80 -55.7590 81 -54.1464 82 -54.1974 83 -56.4581 84 -55.0417 85 -55.0384 86 -56.0523 87 -55.1925 88 -54.6319 89 -57.8812 90 -55.6130 91 -55.6198 92 -57.7271 93 -55.4280 94 -55.4569 95 -55.4364 96 -55.4142 97 -57.3604 98 -57.3123 99 -55.4694 100 -54.5608 101 -54.4535 102 -55.8864 103 -54.3316 104 -54.5394 105 -55.4892 106 -53.8162 107 -53.8753 108 -53.6844 109 -54.0060 110 -54.0711 111 -70.2774 112 -70.6227 113 -70.9139 114 -70.8789 115 -70.6978 116 -70.5700 117 -70.6063 118 -70.6989 119 -71.1996 120 -70.8106 121 -77.2576 122 -75.8460 123 -75.8171 124 -75.9437 125 -76.0007 126 -76.8814 127 -76.1039 128 -76.1954 129 -76.1524 130 -76.1612 131 -77.3033 132 -76.0997 133 -75.9494 134 -75.5381 135 -75.7604 136 -77.1965 137 -75.8652 138 -76.0270 139 -76.0144 140 -75.8882 141 -77.1646 142 -76.7008 143 -76.4478 144 -76.0758 145 -76.0019 146 -37.9592 147 -38.1157 148 -37.6197 149 -37.6280 150 -37.7494 151 -37.7631 152 -37.4823 153 -37.5105 154 -37.7537 155 -37.6550 156 -38.4182 157 -38.2227 158 -37.2954 159 -37.4241 160 -36.9726 161 -37.2964 162 -37.3454 163 -37.4379 164 -37.5860 165 -37.4533 166 -38.2973 167 -38.1272 168 -37.2598 169 -37.7263 170 -37.4201 171 -37.4479 172 -37.6288 173 -37.7283 174 -38.0432 175 -37.8735 176 -38.1850 177 -38.2742 178 -37.2696 179 -37.6847 180 -37.3829 181 -37.2108 182 -37.8814 183 -38.1204 184 -38.1826 185 -37.7512 186 -38.3388 187 -38.3742 188 -37.7114 189 -37.7630 190 -37.6159 191 -37.8285 192 -36.9176 193 -37.0733 194 -37.3553 195 -37.6012 196 -39.8508 197 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6.88040 11.01403 0.006200 -0.007189 0.007141 3.38391 8.49831 1.85207 0.006054 0.011353 0.022493 6.18584 2.14866 8.88438 0.011199 -0.007765 0.007971 8.40571 7.44268 12.41535 -0.001185 -0.002729 -0.004979 13.38124 13.02034 4.42938 -0.009488 -0.012501 -0.016026 12.28296 1.05453 10.94680 -0.008266 -0.000286 0.000897 6.72107 5.63122 4.92570 -0.018954 0.012623 0.012028 3.76685 9.66470 9.51640 -0.002381 -0.003536 0.003662 12.04747 5.04101 7.37834 0.024828 -0.013360 -0.002517 9.30819 10.57500 4.69021 0.009307 -0.012565 0.018484 3.78770 11.10183 6.73873 0.002517 -0.016086 -0.007744 12.18497 4.86570 12.17675 -0.005790 0.009585 -0.007684 12.54524 8.98311 10.13773 -0.009100 -0.015037 0.001631 3.08532 6.24861 2.45855 -0.004226 0.002237 0.005625 3.31988 10.49416 0.61306 0.002149 0.004928 0.003205 12.25575 11.48156 12.73142 0.002677 -0.006297 -0.004086 7.75562 1.04468 10.24185 -0.001454 -0.004525 0.004690 4.80556 3.82813 8.01937 0.003846 0.003786 0.001338 9.75296 5.74084 13.34393 0.008891 0.003875 -0.004534 6.49350 8.42223 11.44709 0.003284 0.012358 -0.006781 10.92752 2.76745 2.60437 0.001711 -0.000456 -0.013744 11.93591 11.29343 5.08446 -0.002446 0.000189 0.003703 1.50502 1.26962 4.61627 0.005027 0.005865 -0.000892 10.35098 13.31284 10.35486 0.000514 -0.002803 -0.005025 2.26173 3.71007 11.06177 0.018476 -0.001574 -0.005849 1.23493 1.01001 10.88066 -0.010380 0.005137 0.005525 4.70728 4.43090 5.14655 0.011858 0.000697 -0.005791 8.17597 7.44996 4.90468 -0.012328 -0.015738 0.002306 2.02983 8.09273 9.19837 0.010500 0.002125 -0.004549 5.93707 10.59659 9.42184 -0.003578 0.002768 -0.003806 6.21007 1.44390 3.15262 0.003817 0.000074 0.014376 10.53572 5.68069 9.05419 -0.010853 0.007472 0.019108 13.05217 4.89719 5.25630 -0.018184 0.014408 -0.008403 8.77729 10.88413 6.95699 -0.003375 -0.002857 0.007175 10.24547 9.67928 2.74142 -0.002097 -0.000460 -0.001107 1.35925 9.91217 11.98329 -0.003441 -0.006056 0.003074 1.04173 5.26767 0.47560 0.000433 0.005608 0.007418 5.22163 10.36668 2.42538 -0.008604 -0.003840 0.012401 5.39245 11.62016 4.56111 -0.013589 0.001077 0.003134 2.22056 9.20988 6.21341 0.010146 0.022349 -0.008648 2.06713 7.94571 4.07921 -0.013015 -0.002350 0.009754 6.50375 11.57412 6.73190 -0.002077 0.000628 0.002215 7.52168 0.08649 7.75671 -0.005259 0.006026 0.002236 3.60956 1.71993 8.54572 -0.004132 0.000809 -0.000167 2.58463 13.15096 7.52981 -0.009896 -0.005308 -0.001851 5.37941 6.19785 9.73288 -0.001772 0.010448 -0.008066 8.92986 3.29565 11.91813 0.000260 0.002652 0.007705 10.28170 7.69384 0.77557 -0.005117 -0.003160 0.004735 12.02293 9.43353 0.86091 -0.006854 -0.004625 0.007935 10.16077 11.48416 11.10403 0.009433 -0.000780 0.005997 8.42493 9.73648 10.98584 0.008301 0.003322 -0.004441 1.25120 11.85187 0.13787 -0.005627 -0.013771 -0.015550 1.80698 12.53712 2.45492 0.018997 0.000456 0.007581 11.07165 13.06643 3.27495 0.003158 0.003488 0.000604 10.51608 12.28354 1.00217 0.003372 -0.007444 -0.000850 1.47825 1.83148 7.64367 0.007333 0.008394 0.007408 10.92137 12.22524 7.74728 -0.004315 0.005241 0.001960 9.80598 1.10915 11.99175 -0.004421 -0.002169 -0.015848 9.16060 1.88537 0.69270 -0.002722 0.006406 -0.001173 13.28695 2.67081 1.62781 -0.019603 0.005701 0.009520 0.48279 1.85550 12.93830 0.021608 -0.000999 -0.000361 8.95405 4.07439 1.18984 -0.010790 0.003189 0.003986 7.04926 5.25408 2.25114 -0.007015 0.004842 0.001891 8.51011 4.13505 6.13715 0.008811 -0.002749 0.006189 10.40163 2.90225 5.06919 0.018049 -0.009371 -0.004294 7.26356 9.10197 7.25322 0.006976 0.007395 -0.003052 3.14513 6.15318 7.20115 -0.003748 -0.005075 -0.005073 1.12110 10.13792 9.33302 0.003991 0.009005 -0.000075 13.42966 12.13322 9.98001 -0.000904 0.003339 -0.002697 3.59140 0.31953 11.58902 -0.002796 0.007560 -0.003422 4.75798 11.67201 11.07920 0.004966 0.003517 -0.002331 13.23306 3.36934 11.25740 0.013523 -0.002780 -0.000776 11.51365 3.43196 9.46523 -0.005936 -0.004122 0.008424 1.17919 5.00510 6.95798 -0.009778 -0.013723 0.023900 2.91575 4.40153 8.61428 -0.008348 -0.006459 -0.004890 11.82249 7.27822 3.75115 -0.003332 0.000174 0.003546 9.73510 8.43019 8.24743 0.008269 -0.001979 -0.010086 7.80121 10.64180 2.47194 0.003586 0.006877 0.005794 6.38079 12.53655 1.73822 0.010510 -0.003270 0.017406 7.85009 1.43369 5.01713 0.003284 0.012054 0.016962 9.28207 13.00229 5.75905 0.008976 -0.000341 0.007159 4.01331 2.70698 3.04827 0.000358 0.008420 0.023865 2.83973 3.45316 0.97347 -0.032251 0.017270 0.010489 5.88111 1.53887 12.12416 -0.014469 -0.001977 0.004335 7.06967 0.86141 0.62919 0.016882 -0.007417 -0.003329 11.29390 6.62556 10.39723 -0.006273 -0.001044 -0.002543 3.75648 2.87115 12.27649 -0.013929 0.003028 0.004167 ----------------------------------------------------------------------------------- total drift: -0.014705 -0.055914 0.059521 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6184245189 eV energy without entropy= -1428.6689764221 energy(sigma->0) = -1428.63527515 d Force = 0.3275810E-03[ 0.269E-04, 0.628E-03] d Energy = 0.3988221E-03-0.712E-04 d Force =-0.3319436E+01[-0.332E+01,-0.332E+01] d Ewald =-0.3319437E+01 0.679E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4779528E-03 (-0.8415917E-02) number of electron 692.0000054 magnetization augmentation part 29.5052672 magnetization free energy = -0.142861890285E+04 energy without entropy= -0.142866943159E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1415684E-03 (-0.1810883E-03) number of electron 692.0000054 magnetization augmentation part 29.5054179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9947 0.9947 free energy = -0.142861904442E+04 energy without entropy= -0.142866954732E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.1020852E-04 (-0.5467178E-05) number of electron 692.0000054 magnetization augmentation part 29.5053265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 1.0229 1.9116 free energy = -0.142861903421E+04 energy without entropy= -0.142866952465E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 4) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.8637071E-06 (-0.2142764E-05) number of electron 692.0000054 magnetization augmentation part 29.5053265 magnetization free energy = -0.142861903335E+04 energy without entropy= -0.142866949034E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1527 2 -55.2393 3 -55.2573 4 -57.1721 5 -55.1033 6 -55.3056 7 -55.3215 8 -55.2074 9 -57.2444 10 -57.2649 11 -55.3520 12 -54.4364 13 -54.3187 14 -55.8698 15 -54.3724 16 -54.4854 17 -55.6863 18 -54.2633 19 -54.3653 20 -55.4099 21 -54.4175 22 -54.2545 23 -57.4310 24 -55.5431 25 -55.5408 26 -57.4762 27 -55.4437 28 -55.5492 29 -55.5156 30 -55.3630 31 -57.4123 32 -57.4586 33 -55.3381 34 -54.1383 35 -54.0903 36 -55.4557 37 -53.9044 38 -54.1641 39 -55.5966 40 -54.1606 41 -54.3263 42 -55.2783 43 -54.2830 44 -54.1453 45 -57.3206 46 -55.3463 47 -55.4271 48 -57.3144 49 -55.2946 50 -55.5000 51 -55.2698 52 -55.2144 53 -56.9564 54 -57.5096 55 -55.3897 56 -54.2206 57 -54.3095 58 -55.7204 59 -54.1960 60 -54.2883 61 -55.9989 62 -54.3997 63 -54.5744 64 -55.4225 65 -54.6808 66 -54.5244 67 -57.2350 68 -55.4049 69 -55.4022 70 -57.2932 71 -55.2426 72 -55.3469 73 -55.3934 74 -55.3257 75 -57.3307 76 -57.1808 77 -55.3145 78 -54.1765 79 -54.2327 80 -55.7593 81 -54.1469 82 -54.1977 83 -56.4596 84 -55.0416 85 -55.0389 86 -56.0529 87 -55.1929 88 -54.6322 89 -57.8823 90 -55.6134 91 -55.6201 92 -57.7278 93 -55.4283 94 -55.4572 95 -55.4366 96 -55.4145 97 -57.3592 98 -57.3114 99 -55.4675 100 -54.5594 101 -54.4515 102 -55.8834 103 -54.3300 104 -54.5386 105 -55.4865 106 -53.8150 107 -53.8750 108 -53.6820 109 -54.0048 110 -54.0694 111 -70.2743 112 -70.6229 113 -70.9138 114 -70.8803 115 -70.6996 116 -70.5717 117 -70.6061 118 -70.6988 119 -71.2006 120 -70.8094 121 -77.2571 122 -75.8465 123 -75.8174 124 -75.9457 125 -76.0021 126 -76.8834 127 -76.1032 128 -76.1951 129 -76.1520 130 -76.1613 131 -77.3047 132 -76.0996 133 -75.9483 134 -75.5371 135 -75.7630 136 -77.1964 137 -75.8653 138 -76.0287 139 -76.0156 140 -75.8876 141 -77.1597 142 -76.7016 143 -76.4508 144 -76.0743 145 -76.0005 146 -37.9593 147 -38.1163 148 -37.6212 149 -37.6297 150 -37.7520 151 -37.7637 152 -37.4818 153 -37.5119 154 -37.7549 155 -37.6547 156 -38.4160 157 -38.2210 158 -37.2946 159 -37.4240 160 -36.9727 161 -37.2960 162 -37.3432 163 -37.4347 164 -37.5872 165 -37.4543 166 -38.2952 167 -38.1251 168 -37.2558 169 -37.7266 170 -37.4195 171 -37.4459 172 -37.6280 173 -37.7295 174 -38.0409 175 -37.8723 176 -38.1826 177 -38.2722 178 -37.2708 179 -37.6852 180 -37.3829 181 -37.2097 182 -37.8837 183 -38.1222 184 -38.1887 185 -37.7525 186 -38.3407 187 -38.3759 188 -37.7149 189 -37.7621 190 -37.6122 191 -37.8260 192 -36.9138 193 -37.0693 194 -37.3536 195 -37.6016 196 -39.8470 197 -36.8380 E-fermi : -0.4138 XC(G=0): -7.3477 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9969 2.00000 2 -22.6681 2.00000 3 -22.6462 2.00000 4 -22.6259 2.00000 5 -22.5953 2.00000 6 -22.5859 2.00000 7 -22.5786 2.00000 8 -22.5397 2.00000 9 -22.4714 2.00000 10 -22.4452 2.00000 11 -22.4017 2.00000 12 -22.3972 2.00000 13 -22.3505 2.00000 14 -22.2939 2.00000 15 -22.2261 2.00000 16 -22.1046 2.00000 17 -22.0911 2.00000 18 -21.9851 2.00000 19 -21.9353 2.00000 20 -21.8943 2.00000 21 -21.8817 2.00000 22 -21.8697 2.00000 23 -21.7979 2.00000 24 -21.7422 2.00000 25 -21.5004 2.00000 26 -20.2843 2.00000 27 -19.9489 2.00000 28 -19.8890 2.00000 29 -19.8768 2.00000 30 -19.7656 2.00000 31 -19.7319 2.00000 32 -19.7246 2.00000 33 -19.6926 2.00000 34 -19.6486 2.00000 35 -19.3835 2.00000 36 -18.1712 2.00000 37 -18.1039 2.00000 38 -17.9718 2.00000 39 -17.9334 2.00000 40 -17.7529 2.00000 41 -17.2868 2.00000 42 -17.1296 2.00000 43 -17.1135 2.00000 44 -16.9811 2.00000 45 -16.9051 2.00000 46 -16.8443 2.00000 47 -16.7648 2.00000 48 -16.6891 2.00000 49 -16.5931 2.00000 50 -16.4224 2.00000 51 -16.0267 2.00000 52 -15.9557 2.00000 53 -15.8605 2.00000 54 -15.7537 2.00000 55 -15.6220 2.00000 56 -15.3616 2.00000 57 -15.2822 2.00000 58 -15.2540 2.00000 59 -15.0716 2.00000 60 -15.0096 2.00000 61 -14.9906 2.00000 62 -14.7850 2.00000 63 -14.7573 2.00000 64 -14.7228 2.00000 65 -14.4233 2.00000 66 -14.3427 2.00000 67 -14.2866 2.00000 68 -14.2133 2.00000 69 -14.1985 2.00000 70 -14.1775 2.00000 71 -14.0844 2.00000 72 -14.0275 2.00000 73 -13.9884 2.00000 74 -13.9712 2.00000 75 -13.9295 2.00000 76 -13.8715 2.00000 77 -13.7184 2.00000 78 -13.6628 2.00000 79 -13.4969 2.00000 80 -13.3935 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-6.8545 2.00000 180 -6.8224 2.00000 181 -6.8142 2.00000 182 -6.7951 2.00000 183 -6.7490 2.00000 184 -6.7395 2.00000 185 -6.6922 2.00000 186 -6.6874 2.00000 187 -6.6600 2.00000 188 -6.6395 2.00000 189 -6.5911 2.00000 190 -6.5734 2.00000 191 -6.5244 2.00000 192 -6.4778 2.00000 193 -6.4609 2.00000 194 -6.4439 2.00000 195 -6.3976 2.00000 196 -6.3807 2.00000 197 -6.3773 2.00000 198 -6.3535 2.00000 199 -6.3355 2.00000 200 -6.2934 2.00000 201 -6.2677 2.00000 202 -6.2253 2.00000 203 -6.1974 2.00000 204 -6.1824 2.00000 205 -6.1454 2.00000 206 -6.1259 2.00000 207 -6.1036 2.00000 208 -6.0986 2.00000 209 -6.0486 2.00000 210 -6.0215 2.00000 211 -6.0048 2.00000 212 -5.9928 2.00000 213 -5.9505 2.00000 214 -5.9437 2.00000 215 -5.9154 2.00000 216 -5.9048 2.00000 217 -5.8907 2.00000 218 -5.8694 2.00000 219 -5.8480 2.00000 220 -5.8279 2.00000 221 -5.7975 2.00000 222 -5.7690 2.00000 223 -5.7540 2.00000 224 -5.7126 2.00000 225 -5.6902 2.00000 226 -5.6805 2.00000 227 -5.6373 2.00000 228 -5.6168 2.00000 229 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drift: -0.016166 -0.055258 0.051660 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6190333477 eV energy without entropy= -1428.6694903375 energy(sigma->0) = -1428.63585234 d Force = 0.5793674E-03[ 0.412E-03, 0.747E-03] d Energy = 0.6088288E-03-0.295E-04 d Force =-0.1714646E+01[-0.172E+01,-0.171E+01] d Ewald =-0.1714646E+01 0.268E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000609 1 .order -0.000579 -0.000747 -0.000412 (g-gl).g = 0.220E-02 g.g = 0.310E-02 gl.gl = 0.447E-02 g(Force) = 0.310E-02 g(Stress)= 0.000E+00 ortho = 0.104E-03 gamma = 0.49312 trial = 0.23710 opt step = 0.52800 (harmonic = 0.52800) maximal distance =0.00283540 next E = -1428.619256 (d E = -0.00083) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.7662340E-04 (-0.1265781E-01) number of electron 692.0000055 magnetization augmentation part 29.5060227 magnetization free energy = -0.142861911083E+04 energy without entropy= -0.142866965426E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2124095E-03 (-0.2707677E-03) number of electron 692.0000055 magnetization augmentation part 29.5062505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9840 0.9840 free energy = -0.142861932324E+04 energy without entropy= -0.142866982048E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.1627288E-04 (-0.7808850E-05) number of electron 692.0000055 magnetization augmentation part 29.5061841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 1.0170 1.9199 free energy = -0.142861930697E+04 energy without entropy= -0.142866981095E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 4) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.1770350E-05 (-0.3307487E-05) number of electron 692.0000055 magnetization augmentation part 29.5061841 magnetization free energy = -0.142861930520E+04 energy without entropy= -0.142866978170E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1515 2 -55.2392 3 -55.2570 4 -57.1715 5 -55.1030 6 -55.3057 7 -55.3218 8 -55.2070 9 -57.2454 10 -57.2657 11 -55.3512 12 -54.4356 13 -54.3179 14 -55.8691 15 -54.3716 16 -54.4852 17 -55.6859 18 -54.2632 19 -54.3651 20 -55.4098 21 -54.4178 22 -54.2549 23 -57.4304 24 -55.5431 25 -55.5409 26 -57.4761 27 -55.4441 28 -55.5494 29 -55.5158 30 -55.3631 31 -57.4123 32 -57.4591 33 -55.3377 34 -54.1375 35 -54.0894 36 -55.4558 37 -53.9036 38 -54.1637 39 -55.5973 40 -54.1612 41 -54.3266 42 -55.2782 43 -54.2830 44 -54.1456 45 -57.3210 46 -55.3458 47 -55.4268 48 -57.3149 49 -55.2943 50 -55.4996 51 -55.2690 52 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.130 -4.360 -0.453 -0.030 -0.314 -0.106 -0.003 -0.070 -4.360 2.234 0.286 0.051 0.240 0.067 0.003 0.045 -0.453 0.286 1.887 -0.199 0.248 0.204 -0.039 0.035 -0.030 0.051 -0.199 1.400 0.209 -0.039 0.119 0.027 -0.314 0.240 0.248 0.209 1.526 0.035 0.027 0.130 -0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.003 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003 -0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3805.99349 112.47491 -2906.69576 -179.03639 2270.76282 1136.71935 Hartree 6018.64124 9683.27479 6557.09907 -308.52608 1162.20717 218.55396 E(xc) -2772.50004 -2774.30077 -2771.86368 1.02591 5.80143 4.91186 Local -10845.39121-18518.27858-12336.24644 514.90551 -3361.69499 -1275.45486 n-local -1259.76549 -1258.58509 -1257.84438 -8.20146 0.13420 -5.25085 augment 137.09881 139.33954 140.86629 -0.37172 2.28694 0.25179 Kinetic 11611.75328 11703.38543 11658.86520 -17.77910 -81.52569 -75.12082 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.3425124 -16.8753829 -20.0053207 2.0166610 -2.0281163 4.6104275 in kB -13.2670640 -11.0058572 -13.0471529 1.3152343 -1.3227053 3.0068477 external PRESSURE = -12.4400247 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.006697 -0.012127 -0.004574 3.16615 8.49600 8.97947 0.004907 0.004534 0.001459 5.12337 9.75781 9.08001 -0.005659 0.001949 0.002553 3.06090 10.78526 10.05684 -0.001770 -0.008699 -0.002416 1.69660 10.93938 9.78793 -0.003565 -0.001118 -0.001982 1.02822 12.10933 10.13970 -0.001948 0.003134 -0.000000 1.73272 13.18935 10.67944 -0.004802 -0.004490 0.001360 3.06176 12.99022 11.06941 -0.003281 0.000231 -0.002626 3.71871 11.79289 10.78398 0.002449 -0.008739 -0.003086 1.49768 3.64265 10.09284 -0.040167 -0.000029 -0.036719 0.09569 3.06830 10.24829 0.004287 -0.010363 -0.040726 12.57052 3.59560 9.26000 0.014164 0.012877 -0.006752 12.96770 4.30855 8.18008 0.003529 -0.012947 0.028477 0.90631 4.52958 7.90003 0.014006 -0.004811 0.029631 1.86307 4.18643 8.79310 -0.025621 -0.009905 -0.007588 11.08428 5.88124 7.97273 -0.014435 -0.013106 0.010053 10.87350 7.00138 7.05062 -0.012646 0.012782 0.005860 11.51610 6.71076 5.83823 0.005133 -0.004028 -0.002784 12.30235 5.46564 6.03033 -0.028788 0.030476 0.018041 11.38997 7.53180 4.71986 -0.012226 0.009050 0.015918 10.63213 8.67992 4.93084 0.002341 -0.007905 -0.001200 10.10923 9.01572 6.18167 -0.002998 -0.002954 0.013732 10.18730 8.18368 7.28649 0.013737 -0.006558 -0.009461 9.33260 10.26313 6.05384 -0.010394 0.022306 0.010431 10.10026 9.66210 3.94892 -0.003235 0.011997 -0.015048 8.61505 11.69438 4.17026 -0.011544 -0.024124 -0.011343 7.82320 11.58157 3.02293 -0.000623 0.014333 -0.001209 7.03181 12.65221 2.60456 0.011080 -0.007169 0.001801 7.03391 0.36965 3.34937 0.003555 0.001381 0.008774 7.86697 0.49511 4.46653 0.008304 0.003516 0.007454 8.65771 12.90586 4.87307 0.006858 0.003618 0.008854 5.58622 1.72791 1.95178 0.019229 -0.005027 -0.003458 4.39966 2.45753 2.05970 -0.012904 0.008354 0.002191 3.75630 2.86755 0.89510 -0.027824 0.019075 0.011817 4.27650 2.54570 13.17621 -0.017997 0.018632 -0.021485 5.46017 1.81408 13.09247 0.037694 -0.027387 0.007490 6.13391 1.41125 0.70686 -0.010093 0.000774 -0.004390 12.07276 6.87987 11.01448 0.004329 0.006184 -0.003240 3.38426 8.49876 1.85290 0.000125 -0.001102 -0.005004 6.18599 2.14853 8.88507 0.002204 -0.006849 -0.001550 8.40627 7.44271 12.41451 0.003928 0.006587 -0.000020 13.38095 13.01999 4.42989 0.002033 0.000914 0.002961 12.28272 1.05413 10.94650 -0.002040 0.006090 0.001662 6.72087 5.63108 4.92622 0.012478 -0.003960 -0.012279 3.76654 9.66432 9.51602 -0.003175 -0.003701 0.002440 12.04801 5.04129 7.37868 0.010411 -0.012328 0.003735 9.30848 10.57442 4.69065 -0.012235 0.017684 -0.004007 3.78825 11.10198 6.73859 0.010679 0.001410 0.002286 12.18571 4.86571 12.17690 -0.015488 -0.030515 0.004859 12.54530 8.98281 10.13797 -0.008130 -0.002442 -0.005781 3.08456 6.24916 2.46044 -0.000655 -0.000997 0.009478 3.31924 10.49451 0.61316 0.006024 0.008847 0.005254 12.25595 11.48129 12.73296 0.015704 0.004800 -0.011264 7.75491 1.04455 10.24300 -0.004289 0.003243 0.004434 4.80587 3.82789 8.01889 0.010557 -0.000361 0.006632 9.75339 5.74115 13.34399 -0.002361 0.009574 -0.012798 6.49445 8.42277 11.44588 0.005886 0.010799 -0.006792 10.92682 2.76782 2.60239 0.008733 0.000415 -0.001319 11.93487 11.29395 5.08501 0.001491 0.004072 0.002590 1.50535 1.26946 4.61671 -0.017050 -0.016959 0.006929 10.35072 13.31269 10.35438 0.002474 -0.000234 0.001343 2.26262 3.70903 11.06056 0.053065 0.003677 0.032146 1.23465 1.00977 10.88040 -0.005668 -0.003089 0.004511 4.70773 4.43047 5.14600 0.003108 -0.012761 -0.009757 8.17583 7.44970 4.90455 0.017822 -0.001699 -0.012936 2.02987 8.09258 9.19839 -0.011353 -0.006829 -0.000365 5.93637 10.59701 9.42090 -0.006262 0.001957 -0.004786 6.21067 1.44383 3.15289 -0.005762 0.002747 0.001379 10.53600 5.68155 9.05574 0.009209 0.003524 -0.016722 13.05124 4.89749 5.25617 0.024879 -0.022151 -0.045513 8.77699 10.88390 6.95741 0.009843 -0.017714 -0.012617 10.24540 9.67922 2.74107 -0.007604 -0.001298 0.039493 1.35929 9.91165 11.98335 -0.003282 -0.005617 0.002988 1.04217 5.26812 0.47688 -0.003898 0.002132 0.004931 5.22066 10.36659 2.42512 0.001828 0.001864 0.005013 5.39247 11.62024 4.56112 -0.003820 0.012495 0.003353 2.22099 9.21130 6.21366 -0.002963 0.017439 0.004291 2.06634 7.94656 4.07936 -0.012578 -0.003039 0.008216 6.50403 11.57462 6.73162 -0.004257 0.003180 0.003704 7.52159 0.08661 7.75774 0.006430 0.005960 0.001746 3.60970 1.71970 8.54642 -0.006242 0.006164 0.002107 2.58470 13.15079 7.52936 -0.002342 -0.002509 -0.001128 5.38002 6.19815 9.73180 0.009964 0.001855 0.000068 8.92952 3.29572 11.91889 -0.008592 0.005760 0.001321 10.28121 7.69377 0.77551 -0.002549 -0.000953 0.006279 12.02184 9.43339 0.86232 -0.002602 -0.002977 0.010498 10.16220 11.48401 11.10485 0.008329 0.003725 0.002120 8.42685 9.73654 10.98478 0.008427 0.003342 -0.003463 1.25117 11.85124 0.13928 -0.018122 -0.007587 0.000560 1.80670 12.53740 2.45776 -0.004402 -0.001255 -0.002863 11.07184 13.06671 3.27669 -0.008208 0.006165 0.004731 10.51606 12.28336 1.00340 -0.006671 -0.008211 -0.004132 1.47843 1.83128 7.64385 -0.002683 0.000979 0.008732 10.92095 12.22580 7.74767 0.001527 0.009284 -0.000501 9.80622 1.10857 11.98968 0.005833 0.006122 0.003381 9.16005 1.88532 0.69135 -0.007200 0.007707 0.000445 13.28624 2.67053 1.62720 -0.021697 0.005424 0.005173 0.48256 1.85515 12.93664 0.006934 -0.000544 0.007318 8.95228 4.07497 1.18925 -0.008397 0.001931 0.001185 7.04872 5.25479 2.25176 -0.013428 0.008649 -0.009187 8.51146 4.13464 6.13629 0.007734 -0.002522 -0.008624 10.40220 2.90212 5.06666 0.012066 -0.005562 -0.004839 7.26341 9.10205 7.25285 -0.006413 -0.002045 -0.002883 3.14490 6.15303 7.20076 0.007062 0.000881 -0.005303 1.12083 10.13764 9.33270 -0.000924 0.003630 -0.003759 13.42946 12.13311 9.97938 -0.002243 0.002141 -0.003757 3.59131 0.31924 11.58814 -0.003553 0.003317 -0.005249 4.75783 11.67143 11.07826 -0.004536 0.003812 -0.005193 13.23407 3.36913 11.25682 0.007156 0.000567 0.016632 11.51389 3.43211 9.46529 -0.016031 -0.003913 0.007937 1.17891 5.00485 6.95776 0.002034 0.004370 -0.009409 2.91551 4.40093 8.61319 0.007447 -0.004031 -0.008437 11.82189 7.27794 3.75158 0.002481 -0.003200 -0.008376 9.73506 8.43015 8.24737 0.000233 0.006969 0.002657 7.80106 10.64201 2.47280 0.001870 -0.021250 -0.014059 6.38143 12.53637 1.73846 0.005134 -0.002861 0.011619 7.85020 1.43374 5.01692 0.004410 -0.006542 0.007416 9.28160 13.00220 5.75948 0.002634 -0.005202 -0.005734 4.01428 2.70740 3.04939 0.004849 0.004721 -0.001501 2.83942 3.45373 0.97437 -0.004563 -0.000201 0.001715 5.88019 1.53850 12.12448 -0.017476 0.000363 0.004493 7.06987 0.86110 0.62932 0.022595 -0.011513 -0.008487 11.29453 6.62511 10.39709 0.005865 0.000913 0.008888 3.75597 2.87074 12.27713 -0.009831 0.001032 0.004650 ----------------------------------------------------------------------------------- total drift: -0.014125 -0.053365 0.051475 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6193052010 eV energy without entropy= -1428.6697817008 energy(sigma->0) = -1428.63613070 d Force = 0.2364424E-03[-0.321E-04, 0.505E-03] d Energy = 0.2718533E-03-0.354E-04 d Force =-0.2105053E+01[-0.211E+01,-0.210E+01] d Ewald =-0.2105052E+01-0.858E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3350448E-03 (-0.9961060E-02) number of electron 692.0000056 magnetization augmentation part 29.5062103 magnetization free energy = -0.142861964202E+04 energy without entropy= -0.142867009995E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1699403E-03 (-0.2149207E-03) number of electron 692.0000056 magnetization augmentation part 29.5062145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9476 0.9476 free energy = -0.142861981196E+04 energy without entropy= -0.142867031892E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.1364939E-04 (-0.5961636E-05) number of electron 692.0000056 magnetization augmentation part 29.5061629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 0.9468 1.8741 free energy = -0.142861979831E+04 energy without entropy= -0.142867023766E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.9190917E-06 (-0.3184860E-05) number of electron 692.0000056 magnetization augmentation part 29.5061629 magnetization free energy = -0.142861979739E+04 energy without entropy= -0.142867027600E+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 -57.1514 2 -55.2399 3 -55.2573 4 -57.1713 5 -55.1033 6 -55.3064 7 -55.3225 8 -55.2075 9 -57.2463 10 -57.2663 11 -55.3514 12 -54.4356 13 -54.3178 14 -55.8692 15 -54.3716 16 -54.4856 17 -55.6859 18 -54.2631 19 -54.3647 20 -55.4093 21 -54.4179 22 -54.2552 23 -57.4298 24 -55.5426 25 -55.5403 26 -57.4760 27 -55.4437 28 -55.5491 29 -55.5150 30 -55.3625 31 -57.4118 32 -57.4586 33 -55.3362 34 -54.1367 35 -54.0881 36 -55.4536 37 -53.9022 38 -54.1627 39 -55.5957 40 -54.1605 41 -54.3260 42 -55.2764 43 -54.2828 44 -54.1451 45 -57.3207 46 -55.3449 47 -55.4259 48 -57.3148 49 -55.2942 50 -55.4988 51 -55.2678 52 -55.2131 53 -56.9549 54 -57.5100 55 -55.3874 56 -54.2192 57 -54.3085 58 -55.7199 59 -54.1950 60 -54.2876 61 -55.9987 62 -54.3993 63 -54.5742 64 -55.4227 65 -54.6810 66 -54.5239 67 -57.2356 68 -55.4046 69 -55.4020 70 -57.2944 71 -55.2425 72 -55.3466 73 -55.3932 74 -55.3258 75 -57.3314 76 -57.1808 77 -55.3149 78 -54.1765 79 -54.2331 80 -55.7595 81 -54.1477 82 -54.1979 83 -56.4627 84 -55.0428 85 -55.0402 86 -56.0536 87 -55.1943 88 -54.6338 89 -57.8855 90 -55.6135 91 -55.6200 92 -57.7295 93 -55.4283 94 -55.4567 95 -55.4361 96 -55.4141 97 -57.3581 98 -57.3103 99 -55.4671 100 -54.5582 101 -54.4507 102 -55.8828 103 -54.3299 104 -54.5378 105 -55.4872 106 -53.8164 107 -53.8760 108 -53.6819 109 -54.0042 110 -54.0703 111 -70.2711 112 -70.6244 113 -70.9127 114 -70.8799 115 -70.7026 116 -70.5741 117 -70.6080 118 -70.7000 119 -71.2037 120 -70.8078 121 -77.2558 122 -75.8442 123 -75.8173 124 -75.9477 125 -76.0029 126 -76.8817 127 -76.1017 128 -76.1960 129 -76.1516 130 -76.1614 131 -77.3068 132 -76.0997 133 -75.9500 134 -75.5350 135 -75.7638 136 -77.1963 137 -75.8645 138 -76.0305 139 -76.0160 140 -75.8875 141 -77.1602 142 -76.7049 143 -76.4516 144 -76.0739 145 -76.0006 146 -37.9599 147 -38.1173 148 -37.6242 149 -37.6340 150 -37.7547 151 -37.7631 152 -37.4812 153 -37.5144 154 -37.7558 155 -37.6531 156 -38.4124 157 -38.2188 158 -37.2936 159 -37.4228 160 -36.9719 161 -37.2954 162 -37.3403 163 -37.4305 164 -37.5887 165 -37.4550 166 -38.2930 167 -38.1225 168 -37.2506 169 -37.7282 170 -37.4188 171 -37.4418 172 -37.6282 173 -37.7320 174 -38.0382 175 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0.001434 0.004887 3.75621 2.86778 0.89506 -0.026012 0.017393 0.017594 4.27637 2.54572 13.17617 -0.010430 0.012962 -0.007450 5.46015 1.81386 13.09268 0.022023 -0.018267 0.003505 6.13396 1.41102 0.70674 -0.000694 -0.002276 0.009281 12.07314 6.87970 11.01465 0.000403 0.005238 -0.006567 3.38442 8.49895 1.85323 0.000231 -0.002846 -0.008282 6.18608 2.14839 8.88537 -0.001534 -0.004448 -0.004571 8.40657 7.44280 12.41413 0.006848 0.010734 0.001250 13.38085 13.01984 4.43015 0.004627 0.003473 0.003432 12.28259 1.05402 10.94638 -0.000899 0.009101 0.003770 6.72092 5.63097 4.92632 0.017025 -0.007945 -0.018397 3.76636 9.66410 9.51588 -0.003727 -0.003452 0.002163 12.04837 5.04128 7.37888 -0.001019 -0.004962 0.003462 9.30848 10.57435 4.69080 -0.016175 0.019948 -0.010715 3.78861 11.10206 6.73855 0.009508 0.002553 0.004539 12.18587 4.86539 12.17702 -0.003561 -0.004584 0.000070 12.54524 8.98264 10.13802 -0.005028 -0.008770 0.000363 3.08420 6.24940 2.46140 -0.000550 0.006689 0.003460 3.31902 10.49477 0.61326 0.003203 -0.005341 0.007201 12.25621 11.48122 12.73353 0.014894 0.006692 -0.005109 7.75453 1.04452 10.24357 -0.000495 -0.002290 0.007538 4.80613 3.82777 8.01874 0.002161 0.001742 -0.002030 9.75356 5.74140 13.34387 0.004488 0.006315 -0.006558 6.49494 8.42314 11.44526 0.007275 0.008698 -0.007637 10.92660 2.76799 2.60148 0.006961 0.002631 0.004700 11.93441 11.29423 5.08529 -0.001717 -0.003319 -0.001258 1.50531 1.26920 4.61699 -0.003249 -0.006781 -0.004114 10.35062 13.31262 10.35418 0.000574 -0.000281 0.003498 2.26360 3.70859 11.06036 0.015760 0.001455 -0.014990 1.23446 1.00962 10.88033 -0.002734 -0.005643 0.004984 4.70797 4.43013 5.14564 0.007893 -0.005394 -0.006620 8.17596 7.44956 4.90434 0.008300 -0.007074 -0.008637 2.02976 8.09244 9.19839 -0.007326 -0.005887 -0.001279 5.93599 10.59722 9.42043 -0.005865 0.002838 -0.004220 6.21088 1.44383 3.15303 -0.005249 0.001763 -0.002120 10.53623 5.68198 9.05627 0.005911 -0.003906 -0.008992 13.05109 4.89739 5.25561 -0.003349 -0.000862 -0.013603 8.77697 10.88360 6.95746 -0.000175 -0.005129 0.002689 10.24529 9.67918 2.74135 -0.005402 0.000187 0.013188 1.35927 9.91135 11.98341 -0.002700 -0.001895 0.001643 1.04233 5.26834 0.47751 -0.005899 -0.000056 0.003907 5.22025 10.36656 2.42506 0.006524 0.004487 0.001769 5.39243 11.62041 4.56115 0.001324 0.018238 0.003874 2.22115 9.21213 6.21382 -0.004515 0.015912 0.003937 2.06584 7.94691 4.07951 -0.008612 0.000398 0.007847 6.50412 11.57488 6.73154 -0.003881 0.003137 0.003531 7.52162 0.08673 7.75823 0.009984 0.005848 0.001115 3.60970 1.71966 8.54677 -0.003805 0.005361 0.001448 2.58470 13.15068 7.52914 0.001931 0.000106 -0.000494 5.38041 6.19830 9.73131 0.011795 0.000155 0.001279 8.92927 3.29582 11.91926 -0.007622 0.003824 0.001465 10.28096 7.69373 0.77555 -0.002115 -0.000602 0.006984 12.02131 9.43329 0.86308 -0.001187 -0.001759 0.010430 10.16294 11.48398 11.10525 0.007892 0.004132 0.001525 8.42782 9.73661 10.98427 0.007788 0.002348 -0.003022 1.25097 11.85087 0.13993 -0.015670 -0.007300 0.001155 1.80653 12.53752 2.45902 -0.005775 -0.001593 -0.003397 11.07183 13.06691 3.27753 -0.008060 0.005201 0.001528 10.51598 12.28319 1.00392 -0.005531 -0.007635 -0.003453 1.47848 1.83120 7.64403 -0.002584 0.000750 0.008976 10.92078 12.22615 7.74785 0.000352 0.008268 -0.001013 9.80639 1.10837 11.98878 0.002352 0.006109 0.005451 9.15972 1.88538 0.69074 -0.009454 0.008627 0.002402 13.28568 2.67047 1.62698 -0.019517 0.006287 0.004690 0.48253 1.85499 12.93597 0.001278 -0.000857 0.009117 8.95138 4.07526 1.18900 -0.006799 0.001335 -0.003056 7.04833 5.25521 2.25194 -0.012573 0.007448 -0.011078 8.51216 4.13443 6.13581 0.006484 -0.002175 -0.011044 10.40260 2.90200 5.06545 0.006821 -0.002069 -0.007728 7.26327 9.10207 7.25265 -0.006868 -0.002205 -0.002593 3.14487 6.15297 7.20053 0.006534 -0.000164 -0.005372 1.12071 10.13755 9.33251 -0.004123 0.000091 -0.006027 13.42934 12.13309 9.97905 -0.002396 0.001493 -0.004111 3.59123 0.31914 11.58768 -0.003972 0.000987 -0.006295 4.75772 11.67121 11.07777 -0.005816 0.003080 -0.005765 13.23461 3.36904 11.25674 0.008370 -0.001017 0.009449 11.51382 3.43213 9.46540 -0.008379 -0.002114 0.005177 1.17880 5.00478 6.95755 0.004272 0.007173 -0.014022 2.91548 4.40061 8.61260 0.003334 -0.005871 -0.007209 11.82164 7.27778 3.75169 0.000908 -0.002163 -0.004682 9.73505 8.43021 8.24737 -0.000497 0.009020 0.003193 7.80101 10.64188 2.47303 0.000821 -0.022472 -0.017194 6.38178 12.53626 1.73870 0.002531 -0.002718 0.007668 7.85029 1.43369 5.01690 0.004909 -0.012386 0.004177 9.28141 13.00210 5.75960 0.002881 -0.007169 -0.007346 4.01477 2.70764 3.04988 0.005969 0.003530 -0.009935 2.83923 3.45399 0.97480 -0.000892 -0.002270 -0.000885 5.87958 1.53833 12.12468 -0.013029 -0.002339 -0.001603 7.07021 0.86084 0.62928 0.014567 -0.007690 -0.009092 11.29488 6.62492 10.39712 0.008891 0.001439 0.012079 3.75564 2.87056 12.27747 -0.011469 0.002506 -0.003367 ----------------------------------------------------------------------------------- total drift: -0.016634 -0.049014 0.057530 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6197973880 eV energy without entropy= -1428.6702760048 energy(sigma->0) = -1428.63662359 d Force = 0.4657748E-03[ 0.293E-03, 0.639E-03] d Energy = 0.4921870E-03-0.264E-04 d Force =-0.1280776E+01[-0.128E+01,-0.128E+01] d Ewald =-0.1280777E+01 0.145E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000492 1 .order -0.000466 -0.000639 -0.000293 (g-gl).g = 0.329E-02 g.g = 0.294E-02 gl.gl = 0.310E-02 g(Force) = 0.294E-02 g(Stress)= 0.000E+00 ortho =-0.111E-03 gamma = 1.05987 trial = 0.22636 opt step = 0.41818 (harmonic = 0.41818) maximal distance =0.00232236 next E = -1428.619895 (d E = -0.00059) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2810017E-04 (-0.7140807E-02) number of electron 692.0000057 magnetization augmentation part 29.5061744 magnetization free energy = -0.142861982641E+04 energy without entropy= -0.142867022131E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1209805E-03 (-0.1539575E-03) number of electron 692.0000057 magnetization augmentation part 29.5062152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9515 0.9515 free energy = -0.142861994739E+04 energy without entropy= -0.142867039817E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 3) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) : 0.9429008E-05 (-0.4399606E-05) number of electron 692.0000057 magnetization augmentation part 29.5062152 magnetization free energy = -0.142861993796E+04 energy without entropy= -0.142867031855E+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 -57.1507 2 -55.2408 3 -55.2579 4 -57.1712 5 -55.1034 6 -55.3066 7 -55.3225 8 -55.2078 9 -57.2465 10 -57.2662 11 -55.3517 12 -54.4360 13 -54.3185 14 -55.8695 15 -54.3718 16 -54.4863 17 -55.6858 18 -54.2631 19 -54.3648 20 -55.4093 21 -54.4181 22 -54.2553 23 -57.4299 24 -55.5423 25 -55.5399 26 -57.4762 27 -55.4432 28 -55.5486 29 -55.5146 30 -55.3622 31 -57.4119 32 -57.4583 33 -55.3366 34 -54.1370 35 -54.0888 36 -55.4543 37 -53.9021 38 -54.1626 39 -55.5959 40 -54.1602 41 -54.3258 42 -55.2769 43 -54.2833 44 -54.1458 45 -57.3214 46 -55.3444 47 -55.4253 48 -57.3158 49 -55.2939 50 -55.4985 51 -55.2673 52 -55.2126 53 -56.9550 54 -57.5107 55 -55.3874 56 -54.2193 57 -54.3086 58 -55.7199 59 -54.1940 60 -54.2873 61 -55.9987 62 -54.4000 63 -54.5750 64 -55.4234 65 -54.6806 66 -54.5234 67 -57.2358 68 -55.4046 69 -55.4020 70 -57.2945 71 -55.2423 72 -55.3464 73 -55.3936 74 -55.3261 75 -57.3321 76 -57.1807 77 -55.3154 78 -54.1771 79 -54.2335 80 -55.7595 81 -54.1475 82 -54.1975 83 -56.4621 84 -55.0436 85 -55.0407 86 -56.0541 87 -55.1956 88 -54.6354 89 -57.8868 90 -55.6134 91 -55.6197 92 -57.7278 93 -55.4278 94 -55.4563 95 -55.4359 96 -55.4138 97 -57.3589 98 -57.3110 99 -55.4665 100 -54.5586 101 -54.4505 102 -55.8817 103 -54.3293 104 -54.5376 105 -55.4851 106 -53.8150 107 -53.8756 108 -53.6803 109 -54.0034 110 -54.0699 111 -70.2713 112 -70.6254 113 -70.9121 114 -70.8790 115 -70.7050 116 -70.5762 117 -70.6098 118 -70.7016 119 -71.2042 120 -70.8066 121 -77.2544 122 -75.8424 123 -75.8164 124 -75.9486 125 -76.0027 126 -76.8799 127 -76.1021 128 -76.1970 129 -76.1522 130 -76.1613 131 -77.3045 132 -76.1006 133 -75.9516 134 -75.5351 135 -75.7622 136 -77.1950 137 -75.8645 138 -76.0300 139 -76.0166 140 -75.8871 141 -77.1574 142 -76.7086 143 -76.4482 144 -76.0756 145 -76.0021 146 -37.9605 147 -38.1179 148 -37.6255 149 -37.6366 150 -37.7548 151 -37.7623 152 -37.4810 153 -37.5155 154 -37.7555 155 -37.6520 156 -38.4115 157 -38.2189 158 -37.2940 159 -37.4231 160 -36.9713 161 -37.2950 162 -37.3398 163 -37.4304 164 -37.5891 165 -37.4545 166 -38.2931 167 -38.1225 168 -37.2514 169 -37.7291 170 -37.4180 171 -37.4402 172 -37.6296 173 -37.7329 174 -38.0368 175 -37.8659 176 -38.1795 177 -38.2704 178 -37.2750 179 -37.6862 180 -37.3811 181 -37.2070 182 -37.8821 183 -38.1225 184 -38.2020 185 -37.7523 186 -38.3392 187 -38.3773 188 -37.7212 189 -37.7629 190 -37.6049 191 -37.8229 192 -36.9061 193 -37.0631 194 -37.3540 195 -37.5995 196 -39.8399 197 -36.8410 E-fermi : -0.4136 XC(G=0): -7.3475 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9969 2.00000 2 -22.6680 2.00000 3 -22.6436 2.00000 4 -22.6276 2.00000 5 -22.6012 2.00000 6 -22.5826 2.00000 7 -22.5786 2.00000 8 -22.5435 2.00000 9 -22.4669 2.00000 10 -22.4502 2.00000 11 -22.4033 2.00000 12 -22.3959 2.00000 13 -22.3528 2.00000 14 -22.2909 2.00000 15 -22.2218 2.00000 16 -22.1064 2.00000 17 -22.0913 2.00000 18 -21.9901 2.00000 19 -21.9402 2.00000 20 -21.8930 2.00000 21 -21.8824 2.00000 22 -21.8688 2.00000 23 -21.7977 2.00000 24 -21.7370 2.00000 25 -21.4879 2.00000 26 -20.2869 2.00000 27 -19.9497 2.00000 28 -19.8885 2.00000 29 -19.8786 2.00000 30 -19.7733 2.00000 31 -19.7333 2.00000 32 -19.7315 2.00000 33 -19.6960 2.00000 34 -19.6527 2.00000 35 -19.3813 2.00000 36 -18.1689 2.00000 37 -18.1021 2.00000 38 -17.9724 2.00000 39 -17.9328 2.00000 40 -17.7532 2.00000 41 -17.2891 2.00000 42 -17.1320 2.00000 43 -17.1149 2.00000 44 -16.9834 2.00000 45 -16.9061 2.00000 46 -16.8453 2.00000 47 -16.7660 2.00000 48 -16.6896 2.00000 49 -16.5938 2.00000 50 -16.4204 2.00000 51 -16.0280 2.00000 52 -15.9565 2.00000 53 -15.8618 2.00000 54 -15.7560 2.00000 55 -15.6227 2.00000 56 -15.3639 2.00000 57 -15.2803 2.00000 58 -15.2518 2.00000 59 -15.0698 2.00000 60 -15.0102 2.00000 61 -14.9906 2.00000 62 -14.7874 2.00000 63 -14.7581 2.00000 64 -14.7239 2.00000 65 -14.4250 2.00000 66 -14.3444 2.00000 67 -14.2868 2.00000 68 -14.2153 2.00000 69 -14.1988 2.00000 70 -14.1786 2.00000 71 -14.0853 2.00000 72 -14.0258 2.00000 73 -13.9874 2.00000 74 -13.9707 2.00000 75 -13.9297 2.00000 76 -13.8722 2.00000 77 -13.7183 2.00000 78 -13.6609 2.00000 79 -13.4969 2.00000 80 -13.3934 2.00000 81 -13.0470 2.00000 82 -12.9233 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-9.1746 2.00000 132 -9.1188 2.00000 133 -9.0946 2.00000 134 -9.0451 2.00000 135 -8.9522 2.00000 136 -8.8661 2.00000 137 -8.8201 2.00000 138 -8.8041 2.00000 139 -8.7933 2.00000 140 -8.7104 2.00000 141 -8.6971 2.00000 142 -8.4678 2.00000 143 -8.4038 2.00000 144 -8.3548 2.00000 145 -8.2883 2.00000 146 -8.1450 2.00000 147 -8.1071 2.00000 148 -8.0809 2.00000 149 -8.0167 2.00000 150 -7.9034 2.00000 151 -7.8654 2.00000 152 -7.8430 2.00000 153 -7.7988 2.00000 154 -7.7815 2.00000 155 -7.7089 2.00000 156 -7.6675 2.00000 157 -7.6250 2.00000 158 -7.5758 2.00000 159 -7.5291 2.00000 160 -7.4235 2.00000 161 -7.3941 2.00000 162 -7.3478 2.00000 163 -7.3012 2.00000 164 -7.2197 2.00000 165 -7.1958 2.00000 166 -7.1606 2.00000 167 -7.1408 2.00000 168 -7.1250 2.00000 169 -7.1178 2.00000 170 -7.1026 2.00000 171 -7.0558 2.00000 172 -7.0336 2.00000 173 -7.0198 2.00000 174 -7.0022 2.00000 175 -6.9627 2.00000 176 -6.9359 2.00000 177 -6.9102 2.00000 178 -6.8880 2.00000 179 -6.8545 2.00000 180 -6.8231 2.00000 181 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-0.036776 0.039524 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6199379587 eV energy without entropy= -1428.6703185540 energy(sigma->0) = -1428.63673149 d Force = 0.1340646E-03[ 0.199E-04, 0.248E-03] d Energy = 0.1405707E-03-0.651E-05 d Force =-0.1085944E+01[-0.109E+01,-0.109E+01] d Ewald =-0.1085944E+01 0.850E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3439517E-03 (-0.7723249E-02) number of electron 692.0000057 magnetization augmentation part 29.5065765 magnetization free energy = -0.142862029134E+04 energy without entropy= -0.142867058470E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1224321E-03 (-0.1595778E-03) number of electron 692.0000057 magnetization augmentation part 29.5064636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0130 1.0130 free energy = -0.142862041377E+04 energy without entropy= -0.142867071740E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 3) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.9779178E-05 (-0.4725462E-05) number of electron 692.0000057 magnetization augmentation part 29.5064636 magnetization free energy = -0.142862040399E+04 energy without entropy= -0.142867067045E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1517 2 -55.2401 3 -55.2572 4 -57.1711 5 -55.1031 6 -55.3062 7 -55.3221 8 -55.2076 9 -57.2467 10 -57.2668 11 -55.3527 12 -54.4367 13 -54.3195 14 -55.8701 15 -54.3727 16 -54.4874 17 -55.6862 18 -54.2628 19 -54.3648 20 -55.4093 21 -54.4184 22 -54.2554 23 -57.4301 24 -55.5421 25 -55.5400 26 -57.4757 27 -55.4431 28 -55.5487 29 -55.5145 30 -55.3619 31 -57.4111 32 -57.4578 33 -55.3356 34 -54.1361 35 -54.0878 36 -55.4524 37 -53.9011 38 -54.1617 39 -55.5945 40 -54.1595 41 -54.3253 42 -55.2761 43 -54.2833 44 -54.1455 45 -57.3211 46 -55.3443 47 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.125 -4.358 -0.450 -0.031 -0.312 -0.105 -0.003 -0.070 -4.358 2.233 0.284 0.052 0.239 0.067 0.003 0.045 -0.450 0.284 1.886 -0.198 0.248 0.204 -0.039 0.035 -0.031 0.052 -0.198 1.400 0.209 -0.039 0.119 0.027 -0.312 0.239 0.248 0.209 1.526 0.035 0.027 0.130 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.003 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003 -0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3807.01534 112.84416 -2902.76717 -176.72337 2271.36052 1136.81615 Hartree 6018.90766 9683.62013 6559.67647 -306.87464 1162.90261 217.85491 E(xc) -2772.52725 -2774.32015 -2771.87673 1.02698 5.80110 4.91619 Local -10844.87151-18518.97179-12342.53596 511.02623 -3363.04810 -1274.68509 n-local -1259.76483 -1258.60596 -1257.90726 -8.20872 0.12495 -5.25679 augment 137.09447 139.33343 140.85805 -0.37297 2.28414 0.25205 Kinetic 11611.97899 11703.47465 11658.97965 -17.75622 -81.44530 -75.23188 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.3834107 -16.8111563 -19.7585631 2.1172950 -2.0200835 4.6655493 in kB -13.2937372 -10.9639696 -12.8862215 1.3808662 -1.3174664 3.0427973 external PRESSURE = -12.3813094 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.61030 5.98781 11.93394 -0.012049 -0.005542 -0.007314 0.30145 6.68750 12.53771 0.001034 -0.004766 0.005704 0.39111 7.96127 11.95795 0.005076 -0.004096 0.003936 12.78641 8.07577 10.92293 -0.010313 -0.007624 -0.003522 1.31307 8.90503 12.39521 0.012098 -0.001823 0.009818 2.11906 8.49110 13.44951 0.005599 0.003628 -0.001768 2.04150 7.20915 0.47431 0.007454 -0.002404 0.002612 1.13735 6.25491 0.02362 0.009137 0.006589 0.009311 2.88659 7.18001 1.69574 -0.007319 0.002894 -0.002571 3.00979 9.32238 0.75593 -0.003309 -0.002865 -0.001217 3.64899 9.07636 3.12654 -0.003741 -0.002642 0.003835 4.58596 10.09764 3.26705 -0.000705 -0.002397 0.000832 4.67707 10.80678 4.46610 0.003199 0.003006 0.007607 3.82447 10.47525 5.51725 0.003764 0.004274 0.005198 2.89422 9.43594 5.38527 0.000789 0.004146 0.008192 2.80635 8.73806 4.19452 -0.005049 -0.003923 0.001042 4.47057 12.27525 7.04459 -0.000113 -0.000025 -0.002765 5.85885 12.37808 7.08128 -0.005525 -0.001067 0.001720 6.43865 0.03286 7.66537 0.003449 0.002650 -0.002538 5.62782 1.03843 8.19432 -0.003252 -0.002065 0.007895 4.23538 0.94185 8.11567 -0.005024 0.002689 -0.000466 3.66239 13.29411 7.53738 -0.001481 -0.004610 0.000994 7.17634 2.06055 9.89931 -0.003463 -0.006040 0.002831 7.29672 3.43086 10.46888 0.004200 0.001431 0.010470 6.34155 4.24643 9.85414 0.003958 0.003432 0.004451 5.65742 3.44989 8.81249 0.004515 -0.000791 0.000700 6.13997 5.57803 10.20520 0.003652 0.005560 -0.002693 7.01240 6.05972 11.17367 -0.004492 0.000641 -0.009609 7.98780 5.25179 11.76377 -0.005439 0.003203 -0.003437 8.15412 3.90628 11.45546 -0.000617 0.000341 0.002603 8.84012 6.10466 12.62036 -0.001993 0.001028 -0.006651 7.20667 7.45306 11.65729 0.007095 0.004956 -0.002434 9.26618 8.56348 12.61324 -0.000277 -0.005645 -0.006711 10.26194 8.50515 0.05660 0.001479 0.000019 0.005727 11.25047 9.47927 0.09625 0.002613 -0.009960 0.009422 11.22794 10.53569 12.72788 0.006712 0.005450 0.004178 10.20203 10.63694 11.78803 0.005483 0.002037 -0.005901 9.22335 9.64991 11.72447 0.006771 0.004161 -0.005909 12.58092 11.97301 0.45510 0.006489 -0.002184 0.000587 0.44919 12.10511 0.83483 -0.001851 0.004927 0.011520 0.76432 12.50267 2.14096 0.004624 -0.006739 -0.014871 13.20319 12.80157 3.03215 0.007181 -0.000830 -0.017316 11.87076 12.77538 2.59809 -0.005979 0.003023 0.003817 11.55476 12.34827 1.32450 -0.008195 0.006532 -0.006153 12.54636 12.32616 5.32633 -0.002071 -0.004669 0.010747 12.60273 13.03928 6.60762 -0.003609 -0.002738 0.013268 0.18785 0.48597 6.54242 0.010994 0.003123 0.006032 0.67142 0.53665 5.11760 -0.000325 0.001993 0.009957 0.61176 1.17260 7.67785 -0.004040 -0.008329 -0.004855 13.31578 0.96734 8.82937 0.005969 -0.002453 -0.013128 12.15151 0.20428 8.80616 -0.005412 -0.005518 -0.005213 11.78269 12.89550 7.71560 0.003116 0.003767 -0.001366 11.45866 0.30801 10.10310 -0.005539 -0.003851 -0.014088 0.04826 1.49293 10.24431 -0.005417 -0.011191 0.009247 11.92225 1.47270 12.26305 -0.002370 0.002691 0.014863 10.57280 1.48333 12.66351 0.001257 0.003560 0.002138 10.20727 1.92836 0.39579 -0.009518 -0.006703 -0.015661 11.17643 2.39383 1.28612 0.002670 0.002061 -0.007523 12.52224 2.35793 0.91080 -0.000297 -0.002734 -0.010049 12.89487 1.89118 13.19027 0.009188 0.003250 0.006690 9.78302 3.38666 3.05806 -0.006096 0.001211 -0.002895 8.82882 4.03613 2.26751 -0.007991 0.001472 -0.008395 7.76747 4.71844 2.87043 -0.011543 0.003683 -0.010742 7.64467 4.75702 4.25790 0.006896 -0.007180 0.007092 8.59522 4.09198 5.04607 0.003361 -0.004333 -0.005368 9.65157 3.40790 4.45556 0.004240 -0.004037 0.013498 5.40954 5.37618 5.43598 -0.000468 -0.001426 -0.002131 5.13399 6.51571 6.38655 -0.005180 -0.000818 -0.000471 6.24300 7.36995 6.37712 -0.004825 0.005520 0.001380 7.18512 6.88446 5.34623 0.007083 -0.001551 -0.008362 6.38914 8.45077 7.24385 -0.007215 -0.000687 0.002068 5.31967 8.65869 8.10333 0.008198 0.005781 -0.001645 4.16563 7.87355 8.06417 0.006957 -0.009885 -0.007598 4.04074 6.76962 7.21681 0.000536 -0.001968 -0.003826 3.16586 8.49564 8.97918 -0.007808 -0.003300 0.001327 5.12251 9.75794 9.07936 0.002785 -0.005775 -0.004374 3.06023 10.78430 10.05587 0.000915 0.006248 0.007929 1.69607 10.93890 9.78714 -0.004927 0.002351 -0.002883 1.02786 12.10901 10.13871 -0.004285 -0.000327 0.000676 1.73227 13.18880 10.67877 -0.000318 0.001407 0.001296 3.06153 12.98962 11.06825 -0.003502 -0.001480 -0.001205 3.71828 11.79196 10.78277 -0.001454 0.005502 0.000627 1.49817 3.64214 10.09183 0.005008 -0.008827 0.005317 0.09624 3.06750 10.24695 0.002846 0.016038 0.013833 12.57086 3.59606 9.25983 -0.004758 -0.009277 0.015634 12.96854 4.30889 8.18067 -0.008512 0.000323 0.002657 0.90671 4.52993 7.89982 -0.007445 -0.004472 0.005200 1.86287 4.18549 8.79188 0.018211 -0.004207 0.014519 11.08418 5.88092 7.97381 0.008141 0.010750 -0.017001 10.87352 7.00181 7.05184 0.002087 -0.010730 -0.016247 11.51585 6.71095 5.83906 0.001313 0.001672 -0.000966 12.30209 5.46585 6.03055 0.003203 0.003481 -0.012479 11.38932 7.53207 4.72047 0.004040 -0.012525 0.002044 10.63185 8.68010 4.93074 -0.004347 -0.003109 0.019827 10.10898 9.01586 6.18177 0.005320 -0.001520 0.002832 10.18755 8.18415 7.28656 0.002157 -0.004781 0.010795 9.33252 10.26331 6.05415 -0.002979 0.004631 -0.006393 10.10000 9.66228 3.94916 -0.005736 0.007125 0.008553 8.61461 11.69339 4.16990 0.000356 0.011661 0.015620 7.82330 11.58148 3.02269 0.005786 -0.015489 -0.003732 7.03261 12.65205 2.60467 0.000805 0.006003 0.000016 7.03445 0.36940 3.34942 0.003543 0.007716 0.009191 7.86758 0.49475 4.46643 0.006517 0.004632 0.010662 8.65789 12.90518 4.87296 -0.000017 0.000288 0.000701 5.58703 1.72800 1.95182 -0.010295 0.007567 -0.000882 4.39977 2.45804 2.05993 0.008343 0.001384 0.000647 3.75574 2.86838 0.89533 -0.000411 0.000667 0.014674 4.27610 2.54587 13.17615 0.002406 0.001878 0.019976 5.46027 1.81334 13.09300 -0.010942 0.002533 0.002505 6.13415 1.41056 0.70675 0.013656 -0.007668 0.011542 12.07373 6.87947 11.01480 -0.003650 -0.003005 -0.004824 3.38468 8.49920 1.85361 0.003864 0.000326 -0.000350 6.18616 2.14814 8.88576 -0.001551 0.001046 -0.002227 8.40717 7.44310 12.41354 0.003269 0.004443 -0.000876 13.38076 13.01967 4.43064 0.002967 0.002402 0.001611 12.28238 1.05397 10.94625 -0.003411 0.007946 0.002339 6.72126 5.63065 4.92618 0.006380 -0.002229 -0.012343 3.76601 9.66371 9.51567 -0.003527 -0.002464 0.001575 12.04883 5.04127 7.37925 -0.011434 0.003574 0.000308 9.30823 10.57453 4.69085 -0.008481 0.002253 -0.003390 3.78932 11.10224 6.73857 0.003446 -0.002559 0.003965 12.18622 4.86505 12.17717 -0.001069 0.000353 -0.001605 12.54511 8.98221 10.13817 -0.004635 -0.005288 -0.001908 3.08361 6.24998 2.46296 0.000380 0.011109 0.000207 3.31866 10.49498 0.61355 0.004501 -0.003347 0.007162 12.25685 11.48122 12.73442 0.011379 0.007594 0.001664 7.75395 1.04440 10.24465 -0.000144 -0.004511 0.009139 4.80650 3.82762 8.01839 0.005891 -0.001797 -0.000368 9.75397 5.74185 13.34366 0.003691 0.003635 -0.006413 6.49586 8.42383 11.44413 0.010570 0.003130 -0.008534 10.92632 2.76833 2.60011 0.004389 0.004947 0.006997 11.93360 11.29456 5.08569 0.000064 -0.003522 -0.003353 1.50534 1.26878 4.61728 0.000793 -0.005581 -0.008051 10.35046 13.31250 10.35392 -0.001617 -0.000987 0.004306 2.26503 3.70787 11.05937 0.000134 -0.000424 -0.023951 1.23414 1.00929 10.88028 0.001110 -0.006891 0.006803 4.70852 4.42960 5.14499 0.006418 -0.003085 -0.003624 8.17619 7.44918 4.90394 -0.001051 -0.010362 -0.002645 2.02953 8.09214 9.19837 -0.004556 -0.005342 -0.001863 5.93528 10.59762 9.41958 -0.007187 0.002367 -0.005499 6.21115 1.44381 3.15315 -0.003545 -0.001617 -0.005659 10.53667 5.68257 9.05706 0.002739 -0.010714 -0.004433 13.05052 4.89741 5.25483 -0.013095 0.006030 -0.000363 8.77682 10.88317 6.95773 -0.003162 0.000764 0.005275 10.24505 9.67913 2.74170 -0.004894 0.001262 0.004535 1.35921 9.91088 11.98352 -0.000816 0.003951 0.000520 1.04250 5.26869 0.47859 -0.008063 -0.001147 0.002315 5.21969 10.36661 2.42495 0.009846 0.006473 0.001215 5.39245 11.62098 4.56127 0.003879 0.020693 0.004309 2.22133 9.21369 6.21413 -0.002293 0.014743 -0.002275 2.06496 7.94752 4.07987 -0.002714 0.005383 0.007155 6.50420 11.57535 6.73144 -0.001597 0.001199 0.002494 7.52184 0.08700 7.75904 0.010281 0.005145 -0.000598 3.60967 1.71965 8.54734 0.001199 0.002728 -0.000473 2.58477 13.15054 7.52878 0.004080 0.004118 0.000815 5.38121 6.19855 9.73054 0.009392 0.001685 -0.000211 8.92878 3.29600 11.91987 -0.002619 -0.001303 0.004240 10.28052 7.69366 0.77572 -0.002670 -0.001049 0.008590 12.02044 9.43312 0.86445 0.002329 0.000126 0.011969 10.16425 11.48400 11.10591 0.006944 0.005681 -0.000223 8.42950 9.73673 10.98339 0.005535 0.000178 -0.002975 1.25045 11.85017 0.14100 -0.009043 -0.007431 -0.000625 1.80616 12.53768 2.46103 0.002475 -0.001748 -0.000977 11.07173 13.06728 3.27889 -0.005372 0.002720 -0.004822 10.51579 12.28282 1.00473 -0.000708 -0.006323 -0.001235 1.47854 1.83108 7.64444 -0.001518 0.000900 0.009115 10.92049 12.22682 7.74812 -0.002667 0.005991 -0.001445 9.80667 1.10813 11.98739 -0.008062 0.003475 0.003297 9.15905 1.88561 0.68980 -0.008658 0.009967 0.003919 13.28453 2.67045 1.62668 -0.016186 0.006970 0.002245 0.48244 1.85471 12.93500 -0.000747 -0.001940 0.009694 8.94984 4.07574 1.18850 -0.004020 0.000508 -0.012961 7.04754 5.25597 2.25209 -0.009824 0.004284 -0.011905 8.51337 4.13406 6.13486 0.003410 -0.001025 -0.007987 10.40327 2.90181 5.06335 0.004379 -0.000572 -0.006849 7.26296 9.10206 7.25229 -0.003854 0.000312 -0.002025 3.14491 6.15287 7.20007 0.000274 -0.005218 -0.005041 1.12041 10.13737 9.33211 -0.007516 -0.003069 -0.007995 13.42912 12.13306 9.97846 -0.002853 0.000504 -0.004351 3.59104 0.31897 11.58685 -0.004369 -0.002211 -0.007450 4.75744 11.67088 11.07690 -0.003292 0.001727 -0.005136 13.23561 3.36887 11.25666 0.010243 -0.004409 -0.005720 11.51369 3.43216 9.46563 0.006217 0.000815 0.001240 1.17870 5.00479 6.95699 0.001790 0.003156 -0.004203 2.91542 4.39999 8.61157 0.003421 -0.007587 -0.006175 11.82124 7.27750 3.75184 -0.002977 0.000136 0.004936 9.73501 8.43044 8.24742 0.000824 0.009650 0.000923 7.80092 10.64136 2.47317 -0.000245 -0.014214 -0.015589 6.38235 12.53604 1.73914 -0.004891 -0.002806 -0.002510 7.85052 1.43339 5.01690 0.006299 -0.008742 0.007263 9.28115 13.00182 5.75971 0.005806 -0.009277 -0.005710 4.01566 2.70807 3.05048 0.005711 0.002551 -0.014332 2.83895 3.45435 0.97546 -0.007089 0.002091 -0.001669 5.87847 1.53800 12.12491 -0.003752 -0.007824 -0.012512 7.07087 0.86035 0.62910 0.001686 -0.001409 -0.007596 11.29560 6.62462 10.39736 0.004888 0.001017 0.009387 3.75491 2.87033 12.27789 -0.011908 0.003975 -0.012938 ----------------------------------------------------------------------------------- total drift: -0.012453 -0.042598 0.043183 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6204039924 eV energy without entropy= -1428.6706704550 energy(sigma->0) = -1428.63715948 d Force = 0.4656225E-03[ 0.319E-03, 0.612E-03] d Energy = 0.4660337E-03-0.411E-06 d Force =-0.9091962E+00[-0.909E+00,-0.909E+00] d Ewald =-0.9091963E+00 0.755E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000466 1 .order -0.000466 -0.000612 -0.000319 (g-gl).g = 0.198E-02 g.g = 0.224E-02 gl.gl = 0.294E-02 g(Force) = 0.224E-02 g(Stress)= 0.000E+00 ortho = 0.104E-03 gamma = 0.67490 trial = 0.26473 opt step = 0.55335 (harmonic = 0.55335) maximal distance =0.00197592 next E = -1428.620578 (d E = -0.00064) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3159282E-04 (-0.9163933E-02) number of electron 692.0000058 magnetization augmentation part 29.5069290 magnetization free energy = -0.142862044536E+04 energy without entropy= -0.142867061744E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1441753E-03 (-0.1873490E-03) number of electron 692.0000058 magnetization augmentation part 29.5067696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0073 1.0073 free energy = -0.142862058954E+04 energy without entropy= -0.142867077250E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 3) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.1141489E-04 (-0.5438250E-05) number of electron 692.0000058 magnetization augmentation part 29.5066979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 0.9597 1.9725 free energy = -0.142862057812E+04 energy without entropy= -0.142867071415E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 4) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.1923036E-06 (-0.2505954E-05) number of electron 692.0000058 magnetization augmentation part 29.5066979 magnetization free energy = -0.142862057793E+04 energy without entropy= -0.142867074527E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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-------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3807.31590 113.27939 -2901.91023 -176.08999 2271.49646 1136.93380 Hartree 6019.02558 9683.70206 6560.36463 -306.46608 1163.03415 217.73595 E(xc) -2772.53741 -2774.32696 -2771.88433 1.02737 5.80078 4.91742 Local -10844.75088-18519.39964-12344.05718 510.00826 -3363.32777 -1274.61646 n-local -1259.77119 -1258.61988 -1257.92621 -8.21726 0.11759 -5.25687 augment 137.09746 139.33620 140.85881 -0.37182 2.28419 0.25141 Kinetic 11612.04820 11703.46943 11659.06680 -17.70858 -81.42855 -75.27687 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.3897575 -16.7450180 -19.6733265 2.1818945 -2.0231556 4.6883781 in kB -13.2978765 -10.9208352 -12.8306316 1.4229970 -1.3194700 3.0576859 external PRESSURE = -12.3497811 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are 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7.44890 4.90369 -0.003021 -0.009048 -0.000143 2.02938 8.09194 9.19835 -0.005848 -0.005350 -0.001745 5.93487 10.59787 9.41911 -0.009139 -0.002050 -0.005802 6.21126 1.44379 3.15316 -0.001428 -0.000583 -0.001820 10.53694 5.68282 9.05744 0.000350 -0.012693 -0.004829 13.05003 4.89754 5.25449 0.002626 -0.005289 -0.015169 8.77669 10.88297 6.95799 0.002804 -0.003567 -0.006204 10.24490 9.67911 2.74183 -0.006791 0.001382 0.022723 1.35916 9.91064 11.98358 0.000660 0.006821 0.000392 1.04253 5.26886 0.47918 -0.008432 -0.000380 0.001246 5.21948 10.36668 2.42489 0.009102 0.006151 0.003533 5.39249 11.62145 4.56136 0.002337 0.018431 0.004138 2.22139 9.21461 6.21432 0.001860 0.014841 -0.008985 2.06446 7.94787 4.08011 0.000299 0.007757 0.006511 6.50423 11.57562 6.73142 0.000684 -0.000945 0.001359 7.52204 0.08718 7.75946 0.007621 0.004537 -0.002066 3.60964 1.71968 8.54765 0.004425 0.000723 -0.002229 2.58485 13.15048 7.52860 0.002460 0.006113 0.001502 5.38173 6.19866 9.73015 0.004845 0.005025 -0.003124 8.92847 3.29612 11.92021 0.002362 -0.005249 0.006938 10.28028 7.69361 0.77586 -0.003356 -0.001811 0.009411 12.01998 9.43303 0.86524 0.005875 0.000673 0.014182 10.16499 11.48404 11.10627 0.006245 0.007037 -0.002044 8.43043 9.73680 10.98291 0.003842 -0.000965 -0.003345 1.25008 11.84975 0.14158 -0.003836 -0.007784 -0.003190 1.80592 12.53775 2.46206 0.013195 -0.001524 0.002138 11.07162 13.06751 3.27960 -0.002662 0.001121 -0.008962 10.51567 12.28257 1.00514 0.003144 -0.005070 0.000172 1.47855 1.83102 7.64472 -0.000650 0.001264 0.008805 10.92033 12.22723 7.74825 -0.004600 0.004383 -0.001691 9.80681 1.10804 11.98672 -0.016626 0.000266 -0.001395 9.15861 1.88579 0.68933 -0.005833 0.010481 0.003734 13.28381 2.67049 1.62656 -0.014883 0.006697 -0.000563 0.48237 1.85455 12.93457 0.002458 -0.002684 0.008624 8.94899 4.07599 1.18820 -0.001996 0.000271 -0.021218 7.04704 5.25641 2.25207 -0.007986 0.002444 -0.011609 8.51405 4.13385 6.13427 0.001316 -0.000046 -0.002807 10.40365 2.90172 5.06218 0.006589 -0.002105 -0.003141 7.26274 9.10204 7.25208 0.000067 0.003253 -0.001773 3.14497 6.15280 7.19980 -0.006385 -0.010039 -0.004738 1.12020 10.13726 9.33184 -0.008305 -0.003471 -0.008313 13.42898 12.13305 9.97811 -0.003433 0.000102 -0.004387 3.59091 0.31888 11.58635 -0.004503 -0.003893 -0.008014 4.75724 11.67072 11.07639 0.000621 0.001039 -0.003972 13.23621 3.36876 11.25664 0.011349 -0.006633 -0.016186 11.51361 3.43217 9.46577 0.015338 0.002379 -0.000691 1.17870 5.00486 6.95657 -0.002884 -0.003841 0.010929 2.91539 4.39961 8.61098 0.007968 -0.007338 -0.006264 11.82102 7.27734 3.75191 -0.005909 0.001924 0.012243 9.73498 8.43064 8.24747 0.002898 0.008503 -0.002173 7.80088 10.64092 2.47310 -0.000120 -0.004080 -0.011120 6.38265 12.53591 1.73940 -0.009770 -0.002619 -0.009836 7.85068 1.43311 5.01691 0.007187 0.000379 0.013139 9.28103 13.00161 5.75970 0.009125 -0.009866 -0.002229 4.01618 2.70831 3.05068 0.005094 0.002352 -0.012278 2.83882 3.45452 0.97578 -0.017472 0.009129 -0.000299 5.87782 1.53779 12.12499 0.001949 -0.011186 -0.018785 7.07127 0.86005 0.62894 -0.005919 0.002142 -0.005403 11.29607 6.62448 10.39760 -0.002858 -0.000199 0.002648 3.75443 2.87023 12.27802 -0.009545 0.003325 -0.013818 ----------------------------------------------------------------------------------- total drift: -0.018058 -0.051253 0.061463 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6205779325 eV energy without entropy= -1428.6707452689 energy(sigma->0) = -1428.63730038 d Force = 0.1654736E-03[-0.171E-04, 0.348E-03] d Energy = 0.1739401E-03-0.847E-05 d Force =-0.9916381E+00[-0.992E+00,-0.991E+00] d Ewald =-0.9916377E+00-0.414E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2981336E-03 (-0.7063656E-02) number of electron 692.0000059 magnetization augmentation part 29.5070208 magnetization free energy = -0.142862087626E+04 energy without entropy= -0.142867096072E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1159149E-03 (-0.1464025E-03) number of electron 692.0000059 magnetization augmentation part 29.5067515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9907 0.9907 free energy = -0.142862099217E+04 energy without entropy= -0.142867103433E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 3) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.6947164E-05 (-0.4017828E-05) number of electron 692.0000059 magnetization augmentation part 29.5067515 magnetization free energy = -0.142862098523E+04 energy without entropy= -0.142867103636E+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 -57.1520 2 -55.2394 3 -55.2565 4 -57.1705 5 -55.1027 6 -55.3059 7 -55.3219 8 -55.2074 9 -57.2466 10 -57.2667 11 -55.3547 12 -54.4385 13 -54.3216 14 -55.8716 15 -54.3744 16 -54.4897 17 -55.6871 18 -54.2630 19 -54.3654 20 -55.4096 21 -54.4192 22 -54.2562 23 -57.4308 24 -55.5418 25 -55.5399 26 -57.4760 27 -55.4424 28 -55.5486 29 -55.5144 30 -55.3614 31 -57.4108 32 -57.4577 33 -55.3340 34 -54.1349 35 -54.0865 36 -55.4504 37 -53.8996 38 -54.1604 39 -55.5925 40 -54.1581 41 -54.3244 42 -55.2745 43 -54.2832 44 -54.1450 45 -57.3210 46 -55.3443 47 -55.4258 48 -57.3147 49 -55.2944 50 -55.4983 51 -55.2670 52 -55.2121 53 -56.9550 54 -57.5104 55 -55.3860 56 -54.2181 57 -54.3089 58 -55.7179 59 -54.1930 60 -54.2868 61 -55.9973 62 -54.3993 63 -54.5744 64 -55.4218 65 -54.6792 66 -54.5218 67 -57.2368 68 -55.4062 69 -55.4033 70 -57.2934 71 -55.2430 72 -55.3474 73 -55.3942 74 -55.3265 75 -57.3325 76 -57.1818 77 -55.3160 78 -54.1778 79 -54.2341 80 -55.7603 81 -54.1479 82 -54.1976 83 -56.4637 84 -55.0444 85 -55.0405 86 -56.0526 87 -55.1942 88 -54.6322 89 -57.8849 90 -55.6130 91 -55.6187 92 -57.7298 93 -55.4272 94 -55.4553 95 -55.4346 96 -55.4132 97 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0.14202 -0.003291 -0.006454 -0.000648 1.80584 12.53779 2.46292 0.012044 -0.002242 0.000328 11.07150 13.06770 3.28010 -0.003909 0.001555 -0.007421 10.51559 12.28232 1.00547 -0.000187 -0.004438 -0.000965 1.47856 1.83098 7.64504 -0.003575 -0.001556 0.008246 10.92015 12.22760 7.74834 -0.004109 0.004326 -0.002510 9.80676 1.10798 11.98615 -0.015013 0.001198 0.000421 9.15819 1.88604 0.68899 -0.004769 0.010103 0.002356 13.28307 2.67059 1.62645 -0.011588 0.007157 -0.000869 0.48233 1.85439 12.93430 0.005158 -0.003108 0.007809 8.94828 4.07621 1.18775 -0.001092 -0.000455 -0.020325 7.04655 5.25680 2.25195 -0.007268 0.001230 -0.010919 8.51461 4.13368 6.13376 -0.000244 0.000616 -0.001281 10.40402 2.90162 5.06118 0.008128 -0.003259 0.000460 7.26256 9.10206 7.25189 -0.001159 0.002232 -0.001688 3.14496 6.15265 7.19953 -0.006302 -0.009781 -0.004243 1.11996 10.13713 9.33154 -0.006943 -0.001745 -0.007184 13.42884 12.13305 9.97779 -0.003861 -0.000076 -0.004217 3.59077 0.31877 11.58588 -0.003658 -0.003615 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----------------------------------------------------------------------------------- total drift: -0.018977 -0.045229 0.048165 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6209852260 eV energy without entropy= -1428.6710363639 energy(sigma->0) = -1428.63766894 d Force = 0.3994303E-03[ 0.309E-03, 0.490E-03] d Energy = 0.4072936E-03-0.786E-05 d Force =-0.5839434E+00[-0.584E+00,-0.584E+00] d Ewald =-0.5839427E+00-0.781E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000407 1 .order -0.000399 -0.000490 -0.000309 (g-gl).g = 0.266E-02 g.g = 0.254E-02 gl.gl = 0.224E-02 g(Force) = 0.254E-02 g(Stress)= 0.000E+00 ortho =-0.592E-04 gamma = 1.18784 trial = 0.19859 opt step = 0.53961 (harmonic = 0.53961) maximal distance =0.00243840 next E = -1428.621243 (d E = -0.00067) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5290577E-04 (-0.2069729E-01) number of electron 692.0000061 magnetization augmentation part 29.5072445 magnetization free energy = -0.142862093927E+04 energy without entropy= -0.142867090943E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3251683E-03 (-0.4163672E-03) number of electron 692.0000061 magnetization augmentation part 29.5068596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0214 1.0214 free energy = -0.142862126444E+04 energy without entropy= -0.142867117849E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.2018882E-04 (-0.1228156E-04) number of electron 692.0000061 magnetization augmentation part 29.5068487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 0.9901 2.0377 free energy = -0.142862124425E+04 energy without entropy= -0.142867117730E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 4) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) : 0.1153967E-07 (-0.4691761E-05) number of electron 692.0000061 magnetization augmentation part 29.5068487 magnetization free energy = -0.142862124424E+04 energy without entropy= -0.142867114453E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1530 2 -55.2403 3 -55.2574 4 -57.1721 5 -55.1039 6 -55.3071 7 -55.3231 8 -55.2082 9 -57.2465 10 -57.2665 11 -55.3559 12 -54.4396 13 -54.3223 14 -55.8723 15 -54.3751 16 -54.4910 17 -55.6875 18 -54.2636 19 -54.3660 20 -55.4099 21 -54.4199 22 -54.2570 23 -57.4307 24 -55.5409 25 -55.5391 26 -57.4761 27 -55.4415 28 -55.5481 29 -55.5139 30 -55.3603 31 -57.4106 32 -57.4577 33 -55.3342 34 -54.1345 35 -54.0864 36 -55.4513 37 -53.8999 38 -54.1606 39 -55.5921 40 -54.1576 41 -54.3237 42 -55.2739 43 -54.2826 44 -54.1445 45 -57.3208 46 -55.3439 47 -55.4255 48 -57.3140 49 -55.2941 50 -55.4983 51 -55.2665 52 -55.2112 53 -56.9553 54 -57.5112 55 -55.3857 56 -54.2169 57 -54.3083 58 -55.7171 59 -54.1924 60 -54.2865 61 -55.9967 62 -54.3987 63 -54.5736 64 -55.4211 65 -54.6790 66 -54.5215 67 -57.2368 68 -55.4068 69 -55.4037 70 -57.2931 71 -55.2430 72 -55.3475 73 -55.3942 74 -55.3261 75 -57.3323 76 -57.1824 77 -55.3161 78 -54.1779 79 -54.2339 80 -55.7603 81 -54.1480 82 -54.1977 83 -56.4630 84 -55.0447 85 -55.0413 86 -56.0531 87 -55.1948 88 -54.6321 89 -57.8836 90 -55.6126 91 -55.6181 92 -57.7304 93 -55.4270 94 -55.4545 95 -55.4334 96 -55.4126 97 -57.3586 98 -57.3098 99 -55.4657 100 -54.5590 101 -54.4490 102 -55.8810 103 -54.3282 104 -54.5361 105 -55.4854 106 -53.8145 107 -53.8766 108 -53.6812 109 -54.0039 110 -54.0711 111 -70.2753 112 -70.6239 113 -70.9148 114 -70.8774 115 -70.7032 116 -70.5735 117 -70.6061 118 -70.7026 119 -71.1995 120 -70.8109 121 -77.2590 122 -75.8443 123 -75.8160 124 -75.9474 125 -76.0023 126 -76.8760 127 -76.1027 128 -76.1968 129 -76.1507 130 -76.1605 131 -77.3039 132 -76.1007 133 -75.9499 134 -75.5370 135 -75.7658 136 -77.1980 137 -75.8660 138 -76.0288 139 -76.0161 140 -75.8901 141 -77.1532 142 -76.7027 143 -76.4546 144 -76.0744 145 -76.0009 146 -37.9591 147 -38.1144 148 -37.6260 149 -37.6361 150 -37.7565 151 -37.7689 152 -37.4823 153 -37.5141 154 -37.7551 155 -37.6554 156 -38.4163 157 -38.2232 158 -37.2927 159 -37.4212 160 -36.9719 161 -37.2969 162 -37.3390 163 -37.4361 164 -37.5890 165 -37.4539 166 -38.2903 167 -38.1226 168 -37.2535 169 -37.7272 170 -37.4174 171 -37.4486 172 -37.6311 173 -37.7320 174 -38.0389 175 -37.8719 176 -38.1808 177 -38.2749 178 -37.2737 179 -37.6874 180 -37.3810 181 -37.2110 182 -37.8856 183 -38.1240 184 -38.1897 185 -37.7565 186 -38.3370 187 -38.3756 188 -37.7154 189 -37.7647 190 -37.6144 191 -37.8252 192 -36.9073 193 -37.0685 194 -37.3511 195 -37.5993 196 -39.8527 197 -36.8276 E-fermi : -0.4108 XC(G=0): -7.3474 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9911 2.00000 2 -22.6709 2.00000 3 -22.6486 2.00000 4 -22.6280 2.00000 5 -22.5946 2.00000 6 -22.5762 2.00000 7 -22.5759 2.00000 8 -22.5443 2.00000 9 -22.4694 2.00000 10 -22.4502 2.00000 11 -22.4042 2.00000 12 -22.3963 2.00000 13 -22.3543 2.00000 14 -22.2811 2.00000 15 -22.2256 2.00000 16 -22.1058 2.00000 17 -22.0893 2.00000 18 -21.9887 2.00000 19 -21.9393 2.00000 20 -21.8933 2.00000 21 -21.8845 2.00000 22 -21.8708 2.00000 23 -21.7996 2.00000 24 -21.7397 2.00000 25 -21.5020 2.00000 26 -20.2824 2.00000 27 -19.9524 2.00000 28 -19.8864 2.00000 29 -19.8842 2.00000 30 -19.7743 2.00000 31 -19.7318 2.00000 32 -19.7313 2.00000 33 -19.6941 2.00000 34 -19.6527 2.00000 35 -19.3883 2.00000 36 -18.1716 2.00000 37 -18.1034 2.00000 38 -17.9745 2.00000 39 -17.9338 2.00000 40 -17.7536 2.00000 41 -17.2903 2.00000 42 -17.1311 2.00000 43 -17.1152 2.00000 44 -16.9826 2.00000 45 -16.9068 2.00000 46 -16.8470 2.00000 47 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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 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.124 -4.357 -0.449 -0.032 -0.313 -0.105 -0.004 -0.070 -4.357 2.232 0.284 0.053 0.240 0.067 0.003 0.045 -0.449 0.284 1.886 -0.199 0.248 0.204 -0.039 0.035 -0.032 0.053 -0.199 1.401 0.209 -0.039 0.119 0.027 -0.313 0.240 0.248 0.209 1.525 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4364349 -16.8130473 -19.4519305 2.1844214 -1.8897450 4.5725561 in kB -13.3283188 -10.9652028 -12.6862406 1.4246450 -1.2324617 2.9821486 external PRESSURE = -12.3265874 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.61032 5.98732 11.93402 0.009546 -0.012022 0.015666 0.30157 6.68732 12.53857 0.003371 -0.005454 0.007404 0.39137 7.96093 11.95851 0.006855 -0.006095 0.005523 12.78622 8.07483 10.92308 0.013357 0.016326 0.004212 1.31392 8.90448 12.39605 -0.012208 0.005160 -0.014112 2.11972 8.49100 13.45010 0.008746 -0.008053 0.006383 2.04229 7.20904 0.47551 0.000988 0.010563 -0.008600 1.13774 6.25546 0.02506 -0.005722 -0.014331 0.001785 2.88668 7.18066 1.69706 -0.002581 0.000780 0.007369 3.00981 9.32235 0.75633 0.012382 0.019301 0.009596 3.64886 9.07711 3.12770 -0.002048 -0.010566 -0.020846 4.58613 10.09828 3.26778 0.000834 0.000114 -0.003349 4.67763 10.80787 4.46662 0.015636 0.008076 -0.008685 3.82519 10.47584 5.51725 0.000379 0.009901 0.012827 2.89424 9.43725 5.38522 0.000298 0.002341 0.010452 2.80551 8.73854 4.19489 0.004255 0.015205 0.016017 4.47089 12.27576 7.04474 0.002707 0.008985 -0.003901 5.85903 12.37891 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7.27704 3.75238 -0.002591 -0.000060 0.006690 9.73500 8.43130 8.24753 0.001030 0.007150 0.007763 7.80078 10.63984 2.47266 0.001388 0.004502 -0.005558 6.38306 12.53554 1.73973 -0.009301 0.003158 -0.008166 7.85122 1.43250 5.01728 0.008764 0.011836 0.020461 9.28101 13.00090 5.75962 0.011075 -0.010583 -0.000122 4.01745 2.70892 3.05080 0.001916 0.003282 -0.003366 2.83807 3.45512 0.97650 -0.002259 0.000267 -0.000053 5.87643 1.53703 12.12467 -0.005419 -0.005669 -0.000598 7.07202 0.85946 0.62843 -0.005202 -0.000137 -0.001331 11.29702 6.62417 10.39819 -0.025470 -0.007471 -0.016233 3.75312 2.87012 12.27797 0.014070 -0.009595 0.023077 ----------------------------------------------------------------------------------- total drift: -0.020941 -0.048776 0.060773 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6212442354 eV energy without entropy= -1428.6711445291 energy(sigma->0) = -1428.63787767 d Force = 0.2172189E-03[-0.968E-04, 0.531E-03] d Energy = 0.2590093E-03-0.418E-04 d Force =-0.1002506E+01[-0.100E+01,-0.100E+01] d Ewald =-0.1002507E+01 0.361E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2810997E-03 (-0.1201259E-01) number of electron 692.0000062 magnetization augmentation part 29.5067250 magnetization free energy = -0.142862152535E+04 energy without entropy= -0.142867142191E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2043745E-03 (-0.2540255E-03) number of electron 692.0000062 magnetization augmentation part 29.5064965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9717 0.9717 free energy = -0.142862172972E+04 energy without entropy= -0.142867166140E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1237745E-04 (-0.6499401E-05) number of electron 692.0000062 magnetization augmentation part 29.5065477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 0.9514 1.9909 free energy = -0.142862171734E+04 energy without entropy= -0.142867160523E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 4) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.2167508E-06 (-0.2927806E-05) number of electron 692.0000062 magnetization augmentation part 29.5065477 magnetization free energy = -0.142862171713E+04 energy without entropy= -0.142867165797E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1522 2 -55.2401 3 -55.2573 4 -57.1721 5 -55.1037 6 -55.3070 7 -55.3230 8 -55.2080 9 -57.2462 10 -57.2663 11 -55.3555 12 -54.4393 13 -54.3223 14 -55.8719 15 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6.37620 0.007193 -0.007824 -0.009598 7.18551 6.88356 5.34527 0.000803 0.010144 0.001387 6.38834 8.45062 7.24315 0.004782 -0.002886 -0.010157 5.31916 8.65852 8.10257 -0.008097 -0.009201 -0.002605 4.16529 7.87272 8.06312 -0.004449 0.002339 0.008904 4.04056 6.76887 7.21586 -0.001024 -0.002054 -0.004571 3.16490 8.49470 8.97875 -0.001169 -0.010234 -0.005659 5.12149 9.75759 9.07811 -0.005741 0.001739 0.001619 3.05919 10.78352 10.05513 -0.006671 -0.002317 -0.002898 1.69500 10.93837 9.78581 -0.005049 -0.003107 -0.002059 1.02699 12.10860 10.13743 -0.002585 -0.003036 0.000889 1.73161 13.18806 10.67793 -0.003504 -0.004535 -0.000241 3.06090 12.98868 11.06656 -0.004489 0.005331 0.002238 3.71751 11.79121 10.78121 -0.001742 0.003780 0.003363 1.49930 3.64068 10.09030 0.023261 -0.003973 0.005293 0.09725 3.06758 10.24663 0.005357 -0.014789 0.007336 12.57099 3.59599 9.26080 0.009761 0.008674 -0.004779 12.96869 4.30938 8.18167 -0.006627 -0.001620 -0.004155 0.90698 4.53004 7.89982 -0.007806 -0.005286 -0.006016 1.86371 4.18399 8.79108 -0.003449 0.009037 -0.025724 11.08469 5.88128 7.97426 0.006987 0.004472 -0.006079 10.87349 7.00171 7.05234 -0.005368 0.006726 0.000678 11.51577 6.71122 5.83983 0.000873 -0.003654 -0.007570 12.30181 5.46643 6.03012 0.000573 -0.009847 0.002321 11.38868 7.53161 4.72135 -0.005342 0.011734 -0.005364 10.63125 8.68001 4.93192 0.003463 -0.000644 -0.007303 10.10895 9.01607 6.18244 0.001190 0.002118 0.012689 10.18807 8.18434 7.28747 -0.004957 0.001078 -0.001865 9.33216 10.26375 6.05423 0.000386 -0.016713 0.016119 10.09924 9.66288 3.95031 0.004550 -0.019089 0.002517 8.61388 11.69311 4.17033 0.003028 -0.010405 -0.011654 7.82385 11.58017 3.02214 -0.006525 0.006813 0.002398 7.03389 12.65223 2.60499 -0.002483 -0.012296 -0.004975 7.03547 0.36968 3.35010 -0.002031 -0.004722 -0.011286 7.86882 0.49449 4.46692 -0.010238 0.008095 -0.004432 8.65811 12.90442 4.87295 -0.001267 0.007162 0.006815 5.58754 1.72852 1.95176 0.013719 -0.013201 0.001088 4.40063 2.45894 2.06025 0.013448 0.000085 0.002279 3.75524 2.86942 0.89676 -0.003070 0.004869 -0.002067 4.27552 2.54634 13.17755 -0.013906 0.000610 -0.012849 5.45936 1.81260 13.09405 -0.003187 0.000559 -0.010972 6.13525 1.40927 0.70731 -0.018827 0.017419 -0.015207 12.07482 6.87853 11.01504 -0.001287 -0.006436 0.005725 3.38555 8.49987 1.85460 -0.005096 -0.003488 -0.003451 6.18639 2.14771 8.88668 0.002997 -0.000113 0.009035 8.40859 7.44383 12.41204 -0.002124 -0.005666 -0.005818 13.38064 13.01933 4.43179 -0.004730 -0.003524 0.004933 12.28144 1.05430 10.94597 -0.007015 -0.004973 -0.007915 6.72203 5.63000 4.92535 -0.007834 -0.002342 0.005810 3.76502 9.66266 9.51529 -0.001181 -0.002009 -0.002508 12.04904 5.04163 7.37980 -0.000107 0.001054 -0.012905 9.30728 10.57466 4.69118 -0.001026 -0.005009 0.016697 3.79100 11.10235 6.73895 -0.002371 0.004548 0.012788 12.18675 4.86413 12.17737 -0.002750 0.003499 -0.004743 12.54444 8.98086 10.13828 -0.002601 -0.004194 -0.000852 3.08235 6.25207 2.46646 0.001055 0.001596 0.000545 3.31825 10.49526 0.61468 0.004037 0.002601 0.001342 12.25888 11.48161 12.73679 -0.005823 -0.007482 0.010122 7.75261 1.04379 10.24771 -0.004569 -0.002209 0.005200 4.80788 3.82706 8.01765 0.005076 -0.001536 -0.002437 9.75497 5.74309 13.34256 -0.000116 -0.003830 -0.006832 6.49875 8.42556 11.44097 0.010135 0.000647 -0.007864 10.92591 2.76950 2.59731 -0.009231 0.007179 -0.014429 11.93189 11.29508 5.08634 0.004475 -0.000282 0.001502 1.50551 1.26742 4.61733 0.006927 0.000943 -0.004853 10.34990 13.31213 10.35361 -0.003318 -0.001819 -0.002945 2.26854 3.70619 11.05605 -0.009517 -0.008009 -0.010737 1.23351 1.00809 10.88076 -0.005912 -0.002105 0.005808 4.71012 4.42814 5.14335 0.000607 0.000407 0.003138 8.17683 7.44772 4.90280 -0.001918 -0.004060 0.002794 2.02861 8.09103 9.19818 0.002563 -0.003879 -0.004520 5.93319 10.59864 9.41733 -0.001526 -0.000551 -0.003488 6.21154 1.44372 3.15322 0.001874 0.001369 0.009072 10.53797 5.68307 9.05805 0.000174 -0.009909 -0.007883 13.04848 4.89778 5.25288 -0.010553 0.005052 0.009530 8.77631 10.88231 6.95856 -0.006551 0.011465 0.002410 10.24416 9.67914 2.74291 -0.003060 0.003003 -0.002248 1.35907 9.91014 11.98385 0.003920 0.001228 0.004800 1.04222 5.26946 0.48111 -0.006231 0.002290 0.001363 5.21920 10.36720 2.42493 0.006186 0.004001 0.007951 5.39268 11.62375 4.56185 -0.003276 0.006833 0.000594 2.22154 9.21826 6.21461 -0.013288 0.005050 0.007316 2.06282 7.94932 4.08118 -0.000899 0.004400 0.003678 6.50432 11.57643 6.73140 -0.000083 -0.001708 0.000875 7.52298 0.08797 7.76071 -0.003433 0.002081 -0.006037 3.60977 1.71984 8.54854 0.002973 0.002478 -0.002227 2.58518 13.15060 7.52808 0.000134 0.006744 0.001988 5.38355 6.19935 9.72867 -0.000523 0.006662 -0.007912 8.92763 3.29620 11.92166 0.001980 -0.004203 0.006557 10.27932 7.69343 0.77677 -0.003784 0.003908 0.006092 12.01880 9.43277 0.86851 0.004370 0.001337 0.010482 10.16769 11.48453 11.10729 0.005562 0.006418 -0.003766 8.43360 9.73699 10.98117 0.002343 -0.000790 -0.004180 1.24871 11.84805 0.14336 0.001941 -0.003964 0.001055 1.80575 12.53788 2.46543 0.003705 -0.004258 -0.006656 11.07108 13.06832 3.28150 -0.003635 0.001415 -0.007052 10.51529 12.28153 1.00642 -0.005406 -0.001758 -0.003567 1.47846 1.83079 7.64606 -0.002547 -0.002290 0.005120 10.91960 12.22876 7.74856 -0.008819 -0.001090 -0.004950 9.80648 1.10781 11.98451 -0.007862 0.004366 0.006217 9.15693 1.88690 0.68797 -0.002666 0.008545 -0.000838 13.28082 2.67097 1.62612 0.001504 0.010020 0.003212 0.48236 1.85389 12.93358 0.005000 -0.003414 0.007516 8.94618 4.07681 1.18618 0.001403 -0.002392 -0.013415 7.04504 5.25794 2.25147 -0.002245 -0.004251 -0.005339 8.51625 4.13320 6.13227 -0.004186 0.002202 0.004165 10.40523 2.90127 5.05833 0.004422 -0.000970 0.002764 7.26200 9.10211 7.25133 -0.002871 0.000286 -0.001761 3.14485 6.15210 7.19868 -0.002860 -0.006668 -0.003018 1.11917 10.13677 9.33059 -0.003353 0.002010 -0.004739 13.42835 12.13303 9.97679 -0.004143 -0.000121 -0.003335 3.59030 0.31839 11.58439 0.000042 0.000326 -0.003565 4.75668 11.67026 11.07458 0.002613 0.001404 -0.002216 13.23859 3.36817 11.25605 -0.001668 0.006963 0.022717 11.51397 3.43229 9.46624 0.000759 -0.002018 0.006226 1.17848 5.00484 6.95594 -0.003693 -0.005820 0.018624 2.91582 4.39801 8.60880 0.011406 -0.008875 0.000057 11.82007 7.27690 3.75268 -0.000816 -0.000357 0.001305 9.73502 8.43169 8.24765 0.001980 0.004917 0.008424 7.80075 10.63941 2.47239 0.002038 0.008596 -0.002529 6.38313 12.53541 1.73978 -0.003103 0.005334 -0.000574 7.85157 1.43237 5.01770 0.008226 0.006315 0.015791 9.28114 13.00044 5.75958 0.011839 -0.009427 0.002245 4.01805 2.70923 3.05081 -0.000045 0.004479 0.000510 2.83770 3.45540 0.97683 0.012356 -0.008453 0.000289 5.87573 1.53662 12.12451 -0.009792 -0.002457 0.010486 7.07230 0.85919 0.62819 -0.012411 0.003363 -0.001291 11.29714 6.62393 10.39826 -0.019986 -0.006670 -0.011435 3.75269 2.86995 12.27823 0.014753 -0.009738 0.025601 ----------------------------------------------------------------------------------- total drift: -0.017705 -0.050474 0.064707 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6217171269 eV energy without entropy= -1428.6716579711 energy(sigma->0) = -1428.63836408 d Force = 0.4323805E-03[ 0.293E-03, 0.572E-03] d Energy = 0.4728916E-03-0.405E-04 d Force =-0.6967205E+00[-0.697E+00,-0.697E+00] d Ewald =-0.6967204E+00-0.106E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000473 1 .order -0.000432 -0.000572 -0.000293 (g-gl).g = 0.247E-02 g.g = 0.254E-02 gl.gl = 0.254E-02 g(Force) = 0.254E-02 g(Stress)= 0.000E+00 ortho =-0.284E-03 gamma = 0.97397 trial = 0.25229 opt step = 0.36900 (harmonic = 0.51803) maximal distance =0.00177200 next E = -1428.621789 (d E = -0.00054) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.7403333E-04 (-0.2565080E-02) number of electron 692.0000063 magnetization augmentation part 29.5065247 magnetization free energy = -0.142862179138E+04 energy without entropy= -0.142867168759E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.4358710E-04 (-0.5456175E-04) number of electron 692.0000063 magnetization augmentation part 29.5064135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9801 0.9801 free energy = -0.142862183496E+04 energy without entropy= -0.142867176712E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 3) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.2453147E-05 (-0.1315951E-05) number of electron 692.0000063 magnetization augmentation part 29.5064135 magnetization free energy = -0.142862183251E+04 energy without entropy= -0.142867173767E+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 -57.1525 2 -55.2402 3 -55.2573 4 -57.1718 5 -55.1035 6 -55.3070 7 -55.3229 8 -55.2081 9 -57.2464 10 -57.2667 11 -55.3548 12 -54.4388 13 -54.3221 14 -55.8714 15 -54.3734 16 -54.4905 17 -55.6876 18 -54.2641 19 -54.3670 20 -55.4105 21 -54.4208 22 -54.2580 23 -57.4309 24 -55.5414 25 -55.5395 26 -57.4758 27 -55.4419 28 -55.5481 29 -55.5138 30 -55.3609 31 -57.4104 32 -57.4576 33 -55.3338 34 -54.1350 35 -54.0867 36 -55.4506 37 -53.8992 38 -54.1603 39 -55.5910 40 -54.1565 41 -54.3238 42 -55.2729 43 -54.2832 44 -54.1446 45 -57.3205 46 -55.3452 47 -55.4269 48 -57.3136 49 -55.2950 50 -55.4988 51 -55.2671 52 -55.2120 53 -56.9556 54 -57.5111 55 -55.3857 56 -54.2176 57 -54.3089 58 -55.7158 59 -54.1914 60 -54.2871 61 -55.9960 62 -54.4002 63 -54.5753 64 -55.4223 65 -54.6791 66 -54.5216 67 -57.2368 68 -55.4064 69 -55.4035 70 -57.2930 71 -55.2430 72 -55.3475 73 -55.3946 74 -55.3266 75 -57.3324 76 -57.1815 77 -55.3166 78 -54.1791 79 -54.2349 80 -55.7606 81 -54.1478 82 -54.1977 83 -56.4629 84 -55.0457 85 -55.0413 86 -56.0535 87 -55.1957 88 -54.6333 89 -57.8842 90 -55.6120 91 -55.6175 92 -57.7298 93 -55.4260 94 -55.4540 95 -55.4330 96 -55.4124 97 -57.3586 98 -57.3090 99 -55.4665 100 -54.5602 101 -54.4494 102 -55.8819 103 -54.3294 104 -54.5368 105 -55.4858 106 -53.8138 107 -53.8766 108 -53.6799 109 -54.0035 110 -54.0716 111 -70.2751 112 -70.6231 113 -70.9142 114 -70.8783 115 -70.7017 116 -70.5749 117 -70.6083 118 -70.7014 119 -71.2000 120 -70.8120 121 -77.2586 122 -75.8441 123 -75.8162 124 -75.9483 125 -76.0042 126 -76.8734 127 -76.1035 128 -76.1951 129 -76.1505 130 -76.1597 131 -77.2989 132 -76.1008 133 -75.9485 134 -75.5378 135 -75.7624 136 -77.1976 137 -75.8661 138 -76.0259 139 -76.0165 140 -75.8878 141 -77.1541 142 -76.7059 143 -76.4531 144 -76.0739 145 -75.9979 146 -37.9594 147 -38.1163 148 -37.6248 149 -37.6368 150 -37.7589 151 -37.7672 152 -37.4820 153 -37.5148 154 -37.7567 155 -37.6555 156 -38.4148 157 -38.2215 158 -37.2919 159 -37.4197 160 -36.9708 161 -37.2961 162 -37.3401 163 -37.4335 164 -37.5882 165 -37.4534 166 -38.2949 167 -38.1268 168 -37.2516 169 -37.7284 170 -37.4203 171 -37.4471 172 -37.6300 173 -37.7316 174 -38.0406 175 -37.8687 176 -38.1806 177 -38.2736 178 -37.2745 179 -37.6882 180 -37.3829 181 -37.2104 182 -37.8937 183 -38.1255 184 -38.1943 185 -37.7534 186 -38.3378 187 -38.3748 188 -37.7159 189 -37.7596 190 -37.6118 191 -37.8278 192 -36.9084 193 -37.0612 194 -37.3448 195 -37.5973 196 -39.8502 197 -36.8263 E-fermi : -0.4106 XC(G=0): -7.3474 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9964 2.00000 2 -22.6705 2.00000 3 -22.6494 2.00000 4 -22.6269 2.00000 5 -22.5906 2.00000 6 -22.5772 2.00000 7 -22.5768 2.00000 8 -22.5432 2.00000 9 -22.4705 2.00000 10 -22.4486 2.00000 11 -22.4019 2.00000 12 -22.3991 2.00000 13 -22.3523 2.00000 14 -22.2801 2.00000 15 -22.2261 2.00000 16 -22.1047 2.00000 17 -22.0891 2.00000 18 -21.9860 2.00000 19 -21.9369 2.00000 20 -21.8969 2.00000 21 -21.8823 2.00000 22 -21.8689 2.00000 23 -21.8002 2.00000 24 -21.7403 2.00000 25 -21.4920 2.00000 26 -20.2838 2.00000 27 -19.9519 2.00000 28 -19.8878 2.00000 29 -19.8839 2.00000 30 -19.7738 2.00000 31 -19.7326 2.00000 32 -19.7324 2.00000 33 -19.6941 2.00000 34 -19.6515 2.00000 35 -19.3877 2.00000 36 -18.1704 2.00000 37 -18.1030 2.00000 38 -17.9764 2.00000 39 -17.9330 2.00000 40 -17.7531 2.00000 41 -17.2898 2.00000 42 -17.1320 2.00000 43 -17.1157 2.00000 44 -16.9836 2.00000 45 -16.9062 2.00000 46 -16.8464 2.00000 47 -16.7666 2.00000 48 -16.6898 2.00000 49 -16.5930 2.00000 50 -16.4163 2.00000 51 -16.0279 2.00000 52 -15.9560 2.00000 53 -15.8612 2.00000 54 -15.7555 2.00000 55 -15.6233 2.00000 56 -15.3657 2.00000 57 -15.2787 2.00000 58 -15.2524 2.00000 59 -15.0702 2.00000 60 -15.0085 2.00000 61 -14.9918 2.00000 62 -14.7870 2.00000 63 -14.7581 2.00000 64 -14.7237 2.00000 65 -14.4242 2.00000 66 -14.3445 2.00000 67 -14.2877 2.00000 68 -14.2185 2.00000 69 -14.1987 2.00000 70 -14.1780 2.00000 71 -14.0871 2.00000 72 -14.0289 2.00000 73 -13.9896 2.00000 74 -13.9725 2.00000 75 -13.9292 2.00000 76 -13.8711 2.00000 77 -13.7169 2.00000 78 -13.6602 2.00000 79 -13.4956 2.00000 80 -13.3914 2.00000 81 -13.0464 2.00000 82 -12.9225 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11.07431 0.002001 0.001595 -0.002165 13.23895 3.36809 11.25599 -0.003827 0.009389 0.030748 11.51404 3.43231 9.46632 -0.001256 -0.002663 0.007360 1.17843 5.00479 6.95595 -0.002142 -0.003942 0.015135 2.91596 4.39775 8.60847 0.007488 -0.009879 0.001388 11.81992 7.27684 3.75281 0.000002 -0.000512 -0.001031 9.73503 8.43187 8.24770 0.002498 0.003854 0.008750 7.80073 10.63920 2.47226 0.002254 0.010596 -0.000922 6.38317 12.53536 1.73981 -0.000602 0.006219 0.002834 7.85174 1.43231 5.01789 0.008036 0.003966 0.013860 9.28120 13.00023 5.75957 0.012066 -0.008811 0.003306 4.01833 2.70938 3.05082 -0.001198 0.005153 0.002616 2.83753 3.45553 0.97698 0.019279 -0.012622 0.000540 5.87541 1.53643 12.12444 -0.011610 -0.000962 0.015691 7.07243 0.85907 0.62807 -0.015302 0.004894 -0.001177 11.29720 6.62382 10.39829 -0.017568 -0.006342 -0.009138 3.75250 2.86987 12.27834 0.014800 -0.009521 0.026212 ----------------------------------------------------------------------------------- total drift: -0.020870 -0.047933 0.044701 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6218325110 eV energy without entropy= -1428.6717376654 energy(sigma->0) = -1428.63846756 d Force = 0.1105393E-03[ 0.855E-04, 0.136E-03] d Energy = 0.1153840E-03-0.484E-05 d Force =-0.3221776E+00[-0.322E+00,-0.322E+00] d Ewald =-0.3221780E+00 0.409E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1224638E-03 (-0.1018119E-01) number of electron 692.0000064 magnetization augmentation part 29.5062527 magnetization free energy = -0.142862171250E+04 energy without entropy= -0.142867164561E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1661804E-03 (-0.2094073E-03) number of electron 692.0000064 magnetization augmentation part 29.5060888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0107 1.0107 free energy = -0.142862187868E+04 energy without entropy= -0.142867184562E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 3) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.1049936E-04 (-0.5467084E-05) number of electron 692.0000064 magnetization augmentation part 29.5061300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5170 0.9601 2.0738 free energy = -0.142862186818E+04 energy without entropy= -0.142867181001E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.1619774E-06 (-0.2360551E-05) number of electron 692.0000064 magnetization augmentation part 29.5061300 magnetization free energy = -0.142862186802E+04 energy without entropy= -0.142867186938E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1518 2 -55.2400 3 -55.2573 4 -57.1723 5 -55.1037 6 -55.3070 7 -55.3229 8 -55.2078 9 -57.2456 10 -57.2662 11 -55.3539 12 -54.4381 13 -54.3213 14 -55.8705 15 -54.3721 16 -54.4900 17 -55.6874 18 -54.2642 19 -54.3674 20 -55.4108 21 -54.4211 22 -54.2583 23 -57.4307 24 -55.5416 25 -55.5397 26 -57.4758 27 -55.4425 28 -55.5483 29 -55.5139 30 -55.3615 31 -57.4100 32 -57.4573 33 -55.3337 34 -54.1352 35 -54.0865 36 -55.4500 37 -53.8993 38 -54.1607 39 -55.5896 40 -54.1556 41 -54.3235 42 -55.2719 43 -54.2830 44 -54.1441 45 -57.3202 46 -55.3454 47 -55.4272 48 -57.3135 49 -55.2952 50 -55.4989 51 -55.2669 52 -55.2118 53 -56.9554 54 -57.5116 55 -55.3851 56 -54.2172 57 -54.3086 58 -55.7149 59 -54.1910 60 -54.2873 61 -55.9959 62 -54.4008 63 -54.5759 64 -55.4231 65 -54.6801 66 -54.5224 67 -57.2365 68 -55.4064 69 -55.4038 70 -57.2931 71 -55.2433 72 -55.3475 73 -55.3947 74 -55.3268 75 -57.3322 76 -57.1812 77 -55.3168 78 -54.1793 79 -54.2350 80 -55.7605 81 -54.1480 82 -54.1980 83 -56.4633 84 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-3809.79333 112.08336 -2894.98723 -174.23502 2273.21928 1137.30980 Hartree 6018.78106 9683.30207 6564.36919 -305.14133 1163.98435 217.59850 E(xc) -2772.54575 -2774.32657 -2771.86974 1.02863 5.80294 4.92306 Local -10842.43363-18517.96653-12354.45986 506.86781 -3365.81471 -1274.83171 n-local -1259.67026 -1258.60699 -1257.96842 -8.22784 0.10519 -5.24092 augment 137.09746 139.34329 140.84361 -0.37210 2.27920 0.25179 Kinetic 11612.03794 11703.56648 11658.95853 -17.74775 -81.45495 -75.49317 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.7121210 -16.7905045 -19.2995376 2.1723924 -1.8787055 4.5173522 in kB -13.5081169 -10.9505008 -12.5868524 1.4167999 -1.2252619 2.9461454 external PRESSURE = -12.3484900 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 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-.451E+01 -.362E+02 0.554E+01 0.185E+01 0.436E+01 -.200E-03 0.191E-03 0.194E-03 0.997E+01 -.182E+02 0.173E+02 -.129E+02 0.200E+02 -.221E+02 0.291E+01 -.181E+01 0.484E+01 -.901E-03 0.329E-03 -.120E-02 ----------------------------------------------------------------------------------------------- 0.917E+01 0.442E+01 0.605E+02 -.551E-13 -.501E-12 0.533E-12 -.919E+01 -.446E+01 -.604E+02 -.680E-02 -.143E-01 -.564E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61063 5.98678 11.93445 0.016976 -0.008336 0.020312 0.30178 6.68692 12.53953 0.004371 -0.000360 0.004107 0.39185 7.96052 11.95913 -0.002777 -0.005193 -0.002202 12.78645 8.07452 10.92336 0.016103 0.000793 0.012835 1.31424 8.90413 12.39632 0.000583 0.000342 0.001782 2.12054 8.49073 13.45070 -0.004680 0.008112 -0.015009 2.04295 7.20925 0.47616 -0.006474 -0.004581 -0.002060 1.13793 6.25552 0.02624 -0.004838 -0.000582 -0.005105 2.88657 7.18123 1.69821 0.001175 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-0.005532 -0.004730 3.75210 2.86971 12.27858 0.015512 -0.009580 0.028402 ----------------------------------------------------------------------------------- total drift: -0.020196 -0.051115 0.056482 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6218680194 eV energy without entropy= -1428.6718693793 energy(sigma->0) = -1428.63853514 d Force = 0.2693949E-04[-0.117E-03, 0.171E-03] d Energy = 0.3550843E-04-0.857E-05 d Force =-0.6441721E+00[-0.644E+00,-0.644E+00] d Ewald =-0.6441724E+00 0.262E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.7881419E-05 (-0.1688855E-02) number of electron 692.0000064 magnetization augmentation part 29.5062884 magnetization free energy = -0.142862186030E+04 energy without entropy= -0.142867183434E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2758557E-04 (-0.3529206E-04) number of electron 692.0000064 magnetization augmentation part 29.5063246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9483 0.9483 free energy = -0.142862188789E+04 energy without entropy= -0.142867185002E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 3) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) : 0.2509521E-05 (-0.7813876E-06) number of electron 692.0000064 magnetization augmentation part 29.5063246 magnetization free energy = -0.142862188538E+04 energy without entropy= -0.142867186202E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1522 2 -55.2401 3 -55.2573 4 -57.1724 5 -55.1037 6 -55.3069 7 -55.3229 8 -55.2079 9 -57.2457 10 -57.2662 11 -55.3538 12 -54.4380 13 -54.3211 14 -55.8704 15 -54.3723 16 -54.4897 17 -55.6873 18 -54.2640 19 -54.3671 20 -55.4106 21 -54.4209 22 -54.2581 23 -57.4307 24 -55.5415 25 -55.5397 26 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5.38566 0.016475 0.013779 -0.005451 2.80505 8.73917 4.19549 0.009289 0.016421 0.004051 4.47119 12.27637 7.04472 0.004137 -0.006216 -0.004811 5.85921 12.37947 7.08124 0.015778 -0.003089 0.003437 6.43976 0.03373 7.66572 -0.005112 -0.000322 0.007647 5.62798 1.03796 8.19603 0.000395 0.007846 -0.005380 4.23542 0.94245 8.11629 0.002929 -0.007551 0.000482 3.66275 13.29491 7.53712 -0.008729 -0.001478 0.005134 7.17527 2.05978 9.90194 0.001711 0.000416 0.003191 7.29609 3.43058 10.47058 0.002211 -0.001288 0.002826 6.34221 4.24641 9.85411 0.001922 0.001762 0.002841 5.65850 3.44943 8.81248 -0.002128 0.007156 -0.001314 6.14157 5.57855 10.20344 0.006103 0.007565 0.001855 7.01356 6.06078 11.17191 0.001630 0.004667 -0.002342 7.98781 5.25254 11.76330 0.003549 -0.001690 0.001961 8.15350 3.90648 11.45670 -0.003792 0.004616 0.005947 8.84084 6.10539 12.61919 0.000227 0.003733 -0.008595 7.20917 7.45459 11.65472 -0.003069 0.002131 -0.011638 9.26847 8.56332 12.61178 0.001082 0.004518 0.004483 10.26184 8.50510 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11.45755 0.30819 10.10213 -0.002258 0.003707 0.009099 0.04744 1.49190 10.24494 0.007447 0.007703 -0.007903 11.92126 1.47174 12.26304 0.007272 0.002033 -0.021794 10.57147 1.48282 12.66145 -0.011572 -0.000745 -0.001257 10.20463 1.92858 0.39277 0.006815 0.001444 0.000635 11.17499 2.39417 1.28204 -0.015494 0.006103 0.014220 12.52093 2.35808 0.90776 -0.020169 -0.002044 0.006581 12.89497 1.89042 13.18857 -0.002952 0.003489 0.012840 9.78140 3.38733 3.05450 0.003118 -0.002737 -0.018917 8.82593 4.03676 2.26471 -0.003020 0.000405 -0.013821 7.76489 4.71930 2.86841 0.006803 -0.006379 -0.006507 7.64525 4.75627 4.25623 -0.020214 0.012302 0.003386 8.59643 4.09104 5.04316 -0.001113 0.001838 0.004172 9.65207 3.40745 4.45207 0.011778 -0.008824 -0.008959 5.41033 5.37497 5.43487 0.000721 0.000826 -0.004197 5.13385 6.51485 6.38532 -0.003375 -0.003216 -0.003824 6.24239 7.36969 6.37586 0.010788 -0.001624 -0.006440 7.18546 6.88330 5.34509 0.021116 0.023495 -0.005866 6.38817 8.45054 7.24289 0.002354 -0.004412 -0.011171 5.31898 8.65842 8.10237 -0.005341 -0.010556 -0.004301 4.16519 7.87257 8.06297 -0.007239 -0.003608 0.004941 4.04051 6.76872 7.21562 0.001395 -0.004572 -0.007737 3.16471 8.49432 8.97853 -0.006856 -0.007818 -0.000218 5.12119 9.75744 9.07779 -0.004020 0.009291 0.004662 3.05883 10.78339 10.05499 -0.003321 -0.008541 -0.006708 1.69472 10.93818 9.78545 -0.008053 -0.000045 -0.001113 1.02675 12.10854 10.13716 -0.003842 -0.008571 -0.001485 1.73143 13.18781 10.67771 -0.005071 -0.001941 0.001201 3.06071 12.98851 11.06617 -0.004733 0.004118 0.001740 3.71727 11.79112 10.78086 0.001356 0.000617 0.003426 1.49963 3.64027 10.08952 0.038188 -0.004812 0.044685 0.09750 3.06758 10.24701 0.010022 -0.022485 -0.020868 12.57103 3.59597 9.26107 0.014092 0.013151 -0.006783 12.96841 4.30951 8.18188 0.014275 -0.002342 -0.008669 0.90729 4.53006 7.89970 -0.039037 -0.009665 -0.003133 1.86372 4.18370 8.79073 0.018022 0.010244 -0.029440 11.08487 5.88135 7.97453 0.013565 0.014410 -0.036469 10.87335 7.00175 7.05250 0.004588 0.000971 -0.007438 11.51589 6.71120 5.83975 -0.011950 0.001477 0.012156 12.30164 5.46657 6.03016 0.007464 -0.015726 -0.008382 11.38848 7.53157 4.72151 -0.003884 0.011911 -0.008215 10.63118 8.67991 4.93210 -0.002743 0.007337 0.002138 10.10890 9.01624 6.18282 0.008219 -0.006342 0.000702 10.18818 8.18433 7.28772 -0.010254 0.008074 -0.000051 9.33205 10.26374 6.05438 0.000671 -0.018268 0.022316 10.09907 9.66288 3.95071 0.007239 -0.021600 -0.014091 8.61360 11.69322 4.17028 0.015935 -0.029017 -0.002952 7.82395 11.57980 3.02200 -0.008486 0.010869 0.003041 7.03430 12.65218 2.60518 -0.015039 -0.011418 -0.018894 7.03569 0.36979 3.35019 -0.001056 -0.011302 -0.013710 7.86906 0.49433 4.46695 -0.013258 0.025381 0.003415 8.65814 12.90437 4.87304 -0.000573 0.000447 0.003252 5.58782 1.72849 1.95178 0.007729 -0.008502 0.001811 4.40083 2.45927 2.06027 0.027740 -0.010011 0.010746 3.75540 2.86951 0.89715 -0.029127 0.021863 -0.007582 4.27522 2.54650 13.17791 -0.007694 -0.005677 -0.019397 5.45900 1.81249 13.09440 0.000066 -0.000863 -0.030825 6.13535 1.40913 0.70725 -0.013999 0.014043 -0.010963 12.07512 6.87817 11.01523 -0.006706 -0.001798 -0.001571 3.38577 8.50004 1.85489 -0.008415 -0.006440 -0.008825 6.18651 2.14765 8.88701 -0.000477 -0.003238 0.008021 8.40884 7.44385 12.41158 0.004102 0.003613 -0.003719 13.38055 13.01918 4.43208 -0.003802 -0.000832 0.009504 12.28105 1.05432 10.94579 0.000314 -0.002739 -0.004925 6.72197 5.62996 4.92530 0.006888 -0.014979 -0.004237 3.76479 9.66239 9.51518 -0.004262 -0.003519 -0.003655 12.04902 5.04180 7.37975 0.003424 -0.005144 -0.006883 9.30711 10.57448 4.69156 -0.007591 0.007572 0.005464 3.79134 11.10231 6.73912 0.001175 0.013359 0.019268 12.18683 4.86394 12.17736 -0.003050 -0.001452 -0.002613 12.54423 8.98048 10.13828 -0.001889 -0.003601 -0.000210 3.08207 6.25266 2.46728 0.000861 -0.004182 0.005595 3.31817 10.49523 0.61500 0.007835 0.019449 -0.001016 12.25934 11.48167 12.73747 -0.007380 -0.009261 0.010302 7.75224 1.04362 10.24850 -0.004802 -0.003004 0.007321 4.80825 3.82690 8.01741 0.012517 -0.003273 0.003585 9.75518 5.74338 13.34218 0.003259 -0.005159 -0.004877 6.49956 8.42599 11.44012 0.012271 0.000565 -0.009011 10.92577 2.76985 2.59652 -0.015104 0.009666 -0.017861 11.93152 11.29515 5.08646 0.006015 0.004537 0.006148 1.50564 1.26711 4.61723 0.001133 -0.003820 0.001177 10.34972 13.31202 10.35354 -0.003199 -0.001792 -0.004480 2.26950 3.70573 11.05542 -0.026546 -0.011145 -0.037393 1.23335 1.00778 10.88098 -0.010810 -0.003406 0.003802 4.71052 4.42780 5.14298 -0.000501 -0.003170 0.001772 8.17715 7.44740 4.90246 -0.019667 -0.014429 0.011112 2.02831 8.09070 9.19811 0.009571 -0.003583 -0.007441 5.93266 10.59891 9.41676 -0.004599 -0.004101 -0.006177 6.21164 1.44371 3.15331 0.002809 0.000792 0.008660 10.53840 5.68311 9.05793 -0.012490 -0.015395 0.020605 13.04792 4.89790 5.25240 -0.013471 0.006208 0.015817 8.77615 10.88218 6.95874 -0.009092 0.014531 0.005614 10.24392 9.67917 2.74310 -0.005126 0.003343 0.011883 1.35907 9.90998 11.98398 0.004312 0.001716 0.004539 1.04207 5.26970 0.48172 -0.005690 -0.001619 0.003921 5.21917 10.36740 2.42500 0.006066 0.003432 0.007758 5.39270 11.62455 4.56202 -0.002478 0.005375 -0.000989 2.22152 9.21949 6.21471 -0.018511 0.001707 0.013398 2.06228 7.94979 4.08155 0.001079 0.006374 0.004017 6.50435 11.57667 6.73140 -0.000448 -0.001479 0.001079 7.52327 0.08824 7.76106 -0.006598 0.001493 -0.006802 3.60984 1.71990 8.54880 0.001959 0.002575 -0.002339 2.58528 13.15070 7.52793 0.001796 0.006355 0.002012 5.38411 6.19965 9.72813 0.001251 0.003840 -0.007572 8.92740 3.29616 11.92219 -0.001273 -0.001014 0.004798 10.27898 7.69339 0.77713 -0.003803 0.006280 0.004458 12.01847 9.43269 0.86966 0.002243 0.002201 0.007236 10.16858 11.48475 11.10757 0.006495 0.004713 -0.002357 8.43461 9.73704 10.98057 0.003608 -0.000495 -0.003174 1.24826 11.84748 0.14396 0.006406 -0.004080 -0.001409 1.80579 12.53790 2.46648 -0.002652 -0.005233 -0.010408 11.07085 13.06859 3.28206 -0.000683 0.000260 -0.009308 10.51511 12.28117 1.00680 -0.003979 -0.000406 -0.003647 1.47836 1.83067 7.64654 0.004195 0.002002 0.003183 10.91934 12.22928 7.74862 -0.014793 -0.006481 -0.005853 9.80627 1.10776 11.98384 -0.003213 0.006057 0.009202 9.15637 1.88733 0.68754 -0.001994 0.007812 -0.001869 13.27982 2.67119 1.62596 0.009155 0.012386 0.008261 0.48244 1.85365 12.93332 -0.000346 -0.003166 0.008832 8.94529 4.07706 1.18538 0.001918 -0.003183 -0.007193 7.04436 5.25842 2.25119 0.002068 -0.008204 -0.000310 8.51692 4.13301 6.13164 -0.005329 0.002546 0.007628 10.40583 2.90109 5.05717 -0.002131 0.003419 -0.001413 7.26173 9.10213 7.25107 -0.002398 0.000332 -0.001844 3.14476 6.15180 7.19830 0.000527 -0.003979 -0.002519 1.11880 10.13662 9.33015 -0.002049 0.002975 -0.004013 13.42811 12.13302 9.97634 -0.003188 0.000044 -0.002611 3.59009 0.31821 11.58371 0.002441 0.004031 -0.000767 4.75654 11.67013 11.07399 0.001044 0.001810 -0.002205 13.23937 3.36800 11.25591 -0.006602 0.012526 0.040498 11.51412 3.43233 9.46642 -0.003438 -0.003402 0.008520 1.17836 5.00474 6.95597 -0.000527 -0.001533 0.010602 2.91612 4.39745 8.60809 0.002818 -0.010796 0.002922 11.81974 7.27676 3.75298 0.001046 -0.000613 -0.004082 9.73504 8.43209 8.24777 0.002901 0.002703 0.009189 7.80072 10.63896 2.47211 0.002548 0.013123 0.000826 6.38321 12.53528 1.73984 0.003005 0.007449 0.007408 7.85193 1.43224 5.01812 0.007692 0.000872 0.011200 9.28126 12.99998 5.75955 0.012534 -0.008146 0.004610 4.01866 2.70955 3.05082 -0.002433 0.005793 0.005007 2.83732 3.45568 0.97715 0.027623 -0.017600 0.000626 5.87502 1.53620 12.12436 -0.014143 0.001089 0.022234 7.07258 0.85892 0.62794 -0.019484 0.007016 -0.001262 11.29727 6.62369 10.39833 -0.014308 -0.005803 -0.006404 3.75226 2.86977 12.27848 0.015290 -0.009554 0.027458 ----------------------------------------------------------------------------------- total drift: -0.019690 -0.052691 0.055285 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6218853760 eV energy without entropy= -1428.6718620201 energy(sigma->0) = -1428.63854426 d Force = 0.2171144E-04[-0.415E-05, 0.476E-04] d Energy = 0.1735661E-04 0.435E-05 d Force = 0.2617902E+00[ 0.262E+00, 0.262E+00] d Ewald = 0.2617904E+00-0.144E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2582520E-03 (-0.1791590E-01) number of electron 692.0000066 magnetization augmentation part 29.5065923 magnetization free energy = -0.142862214614E+04 energy without entropy= -0.142867204120E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.3177229E-03 (-0.3899519E-03) number of electron 692.0000066 magnetization augmentation part 29.5066965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9442 0.9442 free energy = -0.142862246386E+04 energy without entropy= -0.142867240588E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.2128993E-04 (-0.9715387E-05) number of electron 692.0000066 magnetization augmentation part 29.5065931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4445 0.9625 1.9265 free energy = -0.142862244257E+04 energy without entropy= -0.142867230273E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 4) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.2883389E-05 (-0.4340132E-05) number of electron 692.0000066 magnetization augmentation part 29.5065931 magnetization free energy = -0.142862243969E+04 energy without entropy= -0.142867234237E+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 -57.1510 2 -55.2408 3 -55.2582 4 -57.1713 5 -55.1042 6 -55.3077 7 -55.3237 8 -55.2083 9 -57.2467 10 -57.2673 11 -55.3557 12 -54.4393 13 -54.3227 14 -55.8710 15 -54.3734 16 -54.4916 17 -55.6868 18 -54.2635 19 -54.3667 20 -55.4101 21 -54.4207 22 -54.2576 23 -57.4300 24 -55.5416 25 -55.5397 26 -57.4756 27 -55.4426 28 -55.5480 29 -55.5136 30 -55.3614 31 -57.4091 32 -57.4572 33 -55.3329 34 -54.1351 35 -54.0860 36 -55.4491 37 -53.8985 38 -54.1605 39 -55.5887 40 -54.1549 41 -54.3236 42 -55.2712 43 -54.2828 44 -54.1436 45 -57.3198 46 -55.3450 47 -55.4269 48 -57.3136 49 -55.2947 50 -55.4981 51 -55.2662 52 -55.2113 53 -56.9548 54 -57.5108 55 -55.3850 56 -54.2170 57 -54.3083 58 -55.7146 59 -54.1909 60 -54.2877 61 -55.9963 62 -54.4010 63 -54.5760 64 -55.4229 65 -54.6805 66 -54.5226 67 -57.2353 68 -55.4062 69 -55.4035 70 -57.2934 71 -55.2431 72 -55.3474 73 -55.3945 74 -55.3267 75 -57.3321 76 -57.1809 77 -55.3169 78 -54.1793 79 -54.2350 80 -55.7604 81 -54.1480 82 -54.1981 83 -56.4639 84 -55.0461 85 -55.0418 86 -56.0541 87 -55.1944 88 -54.6324 89 -57.8835 90 -55.6123 91 -55.6173 92 -57.7299 93 -55.4258 94 -55.4545 95 -55.4333 96 -55.4125 97 -57.3574 98 -57.3090 99 -55.4674 100 -54.5610 101 -54.4506 102 -55.8840 103 -54.3309 104 -54.5372 105 -55.4875 106 -53.8144 107 -53.8769 108 -53.6804 109 -54.0037 110 -54.0733 111 -70.2719 112 -70.6251 113 -70.9127 114 -70.8780 115 -70.7007 116 -70.5755 117 -70.6074 118 -70.7000 119 -71.2009 120 -70.8107 121 -77.2586 122 -75.8431 123 -75.8168 124 -75.9480 125 -76.0038 126 -76.8729 127 -76.1020 128 -76.1958 129 -76.1492 130 -76.1595 131 -77.3015 132 -76.1004 133 -75.9489 134 -75.5362 135 -75.7668 136 -77.1990 137 -75.8638 138 -76.0274 139 -76.0161 140 -75.8884 141 -77.1581 142 -76.7045 143 -76.4547 144 -76.0713 145 -75.9993 146 -37.9603 147 -38.1183 148 -37.6239 149 -37.6359 150 -37.7571 151 -37.7644 152 -37.4823 153 -37.5144 154 -37.7568 155 -37.6566 156 -38.4127 157 -38.2188 158 -37.2903 159 -37.4177 160 -36.9689 161 -37.2946 162 -37.3430 163 -37.4327 164 -37.5846 165 -37.4512 166 -38.2990 167 -38.1284 168 -37.2501 169 -37.7278 170 -37.4214 171 -37.4453 172 -37.6288 173 -37.7299 174 -38.0430 175 -37.8676 176 -38.1807 177 -38.2712 178 -37.2746 179 -37.6880 180 -37.3856 181 -37.2104 182 -37.8941 183 -38.1238 184 -38.1978 185 -37.7525 186 -38.3398 187 -38.3742 188 -37.7152 189 -37.7594 190 -37.6118 191 -37.8287 192 -36.9083 193 -37.0628 194 -37.3456 195 -37.5945 196 -39.8435 197 -36.8321 E-fermi : -0.4105 XC(G=0): -7.3474 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9965 2.00000 2 -22.6712 2.00000 3 -22.6493 2.00000 4 -22.6265 2.00000 5 -22.5945 2.00000 6 -22.5800 2.00000 7 -22.5777 2.00000 8 -22.5427 2.00000 9 -22.4730 2.00000 10 -22.4486 2.00000 11 -22.4038 2.00000 12 -22.4000 2.00000 13 -22.3524 2.00000 14 -22.2821 2.00000 15 -22.2254 2.00000 16 -22.1043 2.00000 17 -22.0890 2.00000 18 -21.9855 2.00000 19 -21.9365 2.00000 20 -21.8964 2.00000 21 -21.8831 2.00000 22 -21.8694 2.00000 23 -21.7997 2.00000 24 -21.7404 2.00000 25 -21.5021 2.00000 26 -20.2856 2.00000 27 -19.9507 2.00000 28 -19.8886 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2.46825 -0.000183 -0.001498 -0.000496 3.31821 10.49547 0.61533 0.004715 0.004323 0.001479 12.25974 11.48160 12.73836 -0.007227 -0.007007 0.004818 7.75177 1.04339 10.24947 -0.003732 -0.001794 0.005473 4.80882 3.82668 8.01721 0.007203 0.001417 0.000739 9.75544 5.74362 13.34170 0.000839 -0.005095 -0.005506 6.50061 8.42646 11.43907 0.004577 0.005342 -0.009232 10.92540 2.77037 2.59540 -0.013139 0.008299 -0.009378 11.93121 11.29530 5.08668 0.003082 -0.001124 0.004942 1.50580 1.26671 4.61714 -0.000723 -0.003455 0.002696 10.34949 13.31187 10.35339 -0.001628 0.000677 -0.003710 2.27018 3.70508 11.05420 0.009327 -0.007781 0.010583 1.23302 1.00738 10.88127 -0.011341 -0.002974 0.001363 4.71096 4.42738 5.14261 -0.003226 -0.003367 0.002638 8.17721 7.44684 4.90225 0.004690 0.002706 0.001436 2.02813 8.09029 9.19793 0.001530 -0.006608 -0.005925 5.93203 10.59915 9.41605 0.002432 -0.000250 -0.001744 6.21178 1.44370 3.15353 0.004707 -0.002732 0.001960 10.53870 5.68294 9.05809 -0.000048 -0.007628 -0.006136 13.04712 4.89811 5.25210 0.008151 -0.010831 -0.001731 8.77585 10.88225 6.95902 -0.004360 0.007587 0.003248 10.24358 9.67926 2.74348 -0.002017 0.000718 0.000565 1.35914 9.90984 11.98419 0.003873 0.002693 0.003177 1.04182 5.26994 0.48243 -0.005265 -0.004788 0.005603 5.21922 10.36767 2.42520 0.005228 0.002192 0.006905 5.39270 11.62550 4.56220 -0.003630 0.000810 -0.003307 2.22123 9.22085 6.21501 -0.012484 0.002131 0.006844 2.06170 7.95041 4.08201 0.007297 0.012826 0.005009 6.50438 11.57691 6.73142 0.003052 -0.004087 0.000215 7.52350 0.08856 7.76134 -0.008519 0.001397 -0.006747 3.60995 1.72002 8.54905 0.002191 0.000389 -0.003510 2.58540 13.15090 7.52780 -0.001596 0.004693 0.002069 5.38474 6.20003 9.72744 0.004927 -0.000286 -0.005912 8.92714 3.29610 11.92283 -0.006015 0.003723 0.002110 10.27856 7.69343 0.77758 -0.003787 0.008849 0.001717 12.01816 9.43264 0.87101 0.000887 0.002992 0.004186 10.16964 11.48506 11.10785 0.008327 0.001136 0.000612 8.43577 9.73709 10.97988 0.007836 0.000078 0.000073 1.24785 11.84680 0.14459 0.012844 -0.005160 -0.007481 1.80579 12.53784 2.46747 -0.001773 -0.005676 -0.011577 11.07059 13.06890 3.28254 0.005602 -0.002336 -0.015535 10.51487 12.28078 1.00716 0.003259 0.002099 -0.000859 1.47830 1.83056 7.64711 0.009975 0.005728 0.001443 10.91885 12.22975 7.74861 -0.014338 -0.006695 -0.006334 9.80600 1.10779 11.98324 -0.003156 0.005555 0.008814 9.15574 1.88791 0.68705 0.001577 0.006524 -0.004029 13.27886 2.67160 1.62591 0.008633 0.011223 0.007052 0.48253 1.85334 12.93316 -0.007437 -0.002267 0.012145 8.94436 4.07728 1.18440 0.002008 -0.003344 -0.003387 7.04364 5.25883 2.25088 0.006350 -0.012097 0.003767 8.51757 4.13284 6.13106 -0.005739 0.002415 0.009832 10.40644 2.90094 5.05589 -0.004819 0.004939 -0.003853 7.26141 9.10216 7.25077 -0.001490 0.000861 -0.002072 3.14466 6.15141 7.19785 0.004400 -0.001446 -0.002464 1.11838 10.13650 9.32961 -0.002049 0.002653 -0.003962 13.42780 12.13300 9.97581 -0.002281 -0.000199 -0.001947 3.58989 0.31806 11.58296 0.003990 0.007628 0.001835 4.75640 11.67001 11.07332 0.000387 0.002237 -0.001652 13.24013 3.36799 11.25633 -0.004788 0.009980 0.032602 11.51425 3.43231 9.46674 0.001942 -0.002061 0.007964 1.17821 5.00462 6.95614 -0.000328 0.002830 0.000949 2.91649 4.39668 8.60736 0.002811 -0.008526 -0.000690 11.81941 7.27660 3.75325 0.002185 -0.000230 -0.009448 9.73510 8.43255 8.24803 0.003936 0.000436 0.008233 7.80072 10.63867 2.47183 0.002332 0.016490 0.003264 6.38333 12.53525 1.74000 0.000973 0.006668 0.003280 7.85243 1.43210 5.01874 0.004970 0.002047 0.008018 9.28158 12.99936 5.75957 0.010692 -0.006190 0.004503 4.01930 2.70998 3.05091 -0.001024 0.004996 0.006647 2.83731 3.45574 0.97752 0.018355 -0.010829 0.003329 5.87405 1.53576 12.12451 -0.009794 -0.001087 0.012808 7.07261 0.85872 0.62765 -0.025811 0.010318 -0.002372 11.29720 6.62335 10.39832 -0.004581 -0.004065 0.000981 3.75201 2.86945 12.27916 0.004799 -0.003385 0.009786 ----------------------------------------------------------------------------------- total drift: -0.011842 -0.046040 0.062569 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6224396872 eV energy without entropy= -1428.6723423704 energy(sigma->0) = -1428.63907391 d Force = 0.5338519E-03[ 0.308E-03, 0.760E-03] d Energy = 0.5543111E-03-0.205E-04 d Force =-0.1224353E+01[-0.122E+01,-0.122E+01] d Ewald =-0.1224353E+01 0.442E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000554 1 .order -0.000534 -0.000760 -0.000308 (g-gl).g = 0.241E-02 g.g = 0.255E-02 gl.gl = 0.254E-02 g(Force) = 0.255E-02 g(Stress)= 0.000E+00 ortho = 0.437E-04 gamma = 0.94688 trial = 0.29375 opt step = 0.49346 (harmonic = 0.49346) maximal distance =0.00228449 next E = -1428.622524 (d E = -0.00064) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.7812821E-05 (-0.8268645E-02) number of electron 692.0000067 magnetization augmentation part 29.5069435 magnetization free energy = -0.142862245038E+04 energy without entropy= -0.142867225179E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1442731E-03 (-0.1785897E-03) number of electron 692.0000067 magnetization augmentation part 29.5069434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9860 0.9860 free energy = -0.142862259466E+04 energy without entropy= -0.142867241431E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 3) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.8581941E-05 (-0.4674592E-05) number of electron 692.0000067 magnetization augmentation part 29.5069434 magnetization free energy = -0.142862258607E+04 energy without entropy= -0.142867234232E+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 -57.1509 2 -55.2417 3 -55.2589 4 -57.1702 5 -55.1044 6 -55.3078 7 -55.3238 8 -55.2090 9 -57.2473 10 -57.2678 11 -55.3567 12 -54.4399 13 -54.3236 14 -55.8711 15 -54.3738 16 -54.4922 17 -55.6867 18 -54.2634 19 -54.3668 20 -55.4098 21 -54.4208 22 -54.2577 23 -57.4299 24 -55.5418 25 -55.5397 26 -57.4753 27 -55.4425 28 -55.5479 29 -55.5135 30 -55.3612 31 -57.4088 32 -57.4577 33 -55.3327 34 -54.1350 35 -54.0865 36 -55.4498 37 -53.8979 38 -54.1598 39 -55.5894 40 -54.1546 41 -54.3235 42 -55.2713 43 -54.2831 44 -54.1441 45 -57.3202 46 -55.3452 47 -55.4269 48 -57.3133 49 -55.2947 50 -55.4980 51 -55.2659 52 -55.2114 53 -56.9550 54 -57.5107 55 -55.3854 56 -54.2174 57 -54.3086 58 -55.7150 59 -54.1902 60 -54.2877 61 -55.9964 62 -54.4019 63 -54.5766 64 -55.4226 65 -54.6795 66 -54.5219 67 -57.2350 68 -55.4056 69 -55.4032 70 -57.2947 71 -55.2426 72 -55.3469 73 -55.3947 74 -55.3268 75 -57.3330 76 -57.1801 77 -55.3167 78 -54.1800 79 -54.2355 80 -55.7603 81 -54.1477 82 -54.1977 83 -56.4655 84 -55.0451 85 -55.0415 86 -56.0539 87 -55.1937 88 -54.6324 89 -57.8826 90 -55.6131 91 -55.6177 92 -57.7312 93 -55.4260 94 -55.4554 95 -55.4342 96 -55.4135 97 -57.3572 98 -57.3089 99 -55.4656 100 -54.5609 101 -54.4497 102 -55.8823 103 -54.3300 104 -54.5364 105 -55.4855 106 -53.8129 107 -53.8765 108 -53.6789 109 -54.0030 110 -54.0724 111 -70.2681 112 -70.6280 113 -70.9112 114 -70.8785 115 -70.7011 116 -70.5781 117 -70.6074 118 -70.6987 119 -71.2019 120 -70.8084 121 -77.2587 122 -75.8434 123 -75.8155 124 -75.9482 125 -76.0037 126 -76.8728 127 -76.1022 128 -76.1956 129 -76.1481 130 -76.1600 131 -77.3004 132 -76.1009 133 -75.9488 134 -75.5364 135 -75.7696 136 -77.1982 137 -75.8629 138 -76.0305 139 -76.0181 140 -75.8872 141 -77.1554 142 -76.7019 143 -76.4562 144 -76.0710 145 -76.0000 146 -37.9606 147 -38.1198 148 -37.6240 149 -37.6365 150 -37.7558 151 -37.7629 152 -37.4827 153 -37.5143 154 -37.7566 155 -37.6572 156 -38.4115 157 -38.2171 158 -37.2898 159 -37.4182 160 -36.9677 161 -37.2927 162 -37.3441 163 -37.4333 164 -37.5830 165 -37.4497 166 -38.3005 167 -38.1285 168 -37.2508 169 -37.7276 170 -37.4201 171 -37.4439 172 -37.6295 173 -37.7296 174 -38.0425 175 -37.8664 176 -38.1805 177 -38.2705 178 -37.2758 179 -37.6886 180 -37.3859 181 -37.2098 182 -37.8923 183 -38.1220 184 -38.1993 185 -37.7532 186 -38.3408 187 -38.3746 188 -37.7148 189 -37.7597 190 -37.6118 191 -37.8285 192 -36.9076 193 -37.0660 194 -37.3471 195 -37.5925 196 -39.8394 197 -36.8359 E-fermi : -0.4098 XC(G=0): -7.3474 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9951 2.00000 2 -22.6713 2.00000 3 -22.6493 2.00000 4 -22.6266 2.00000 5 -22.5964 2.00000 6 -22.5783 2.00000 7 -22.5780 2.00000 8 -22.5427 2.00000 9 -22.4744 2.00000 10 -22.4492 2.00000 11 -22.4064 2.00000 12 -22.4002 2.00000 13 -22.3532 2.00000 14 -22.2843 2.00000 15 -22.2249 2.00000 16 -22.1044 2.00000 17 -22.0892 2.00000 18 -21.9859 2.00000 19 -21.9368 2.00000 20 -21.8954 2.00000 21 -21.8842 2.00000 22 -21.8708 2.00000 23 -21.8001 2.00000 24 -21.7403 2.00000 25 -21.5115 2.00000 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2.00000 125 -9.7121 2.00000 126 -9.5737 2.00000 127 -9.4755 2.00000 128 -9.4188 2.00000 129 -9.3295 2.00000 130 -9.2186 2.00000 131 -9.1756 2.00000 132 -9.1176 2.00000 133 -9.0945 2.00000 134 -9.0455 2.00000 135 -8.9523 2.00000 136 -8.8652 2.00000 137 -8.8191 2.00000 138 -8.8024 2.00000 139 -8.7889 2.00000 140 -8.7109 2.00000 141 -8.6983 2.00000 142 -8.4666 2.00000 143 -8.4017 2.00000 144 -8.3534 2.00000 145 -8.2857 2.00000 146 -8.1455 2.00000 147 -8.1070 2.00000 148 -8.0803 2.00000 149 -8.0163 2.00000 150 -7.9029 2.00000 151 -7.8664 2.00000 152 -7.8444 2.00000 153 -7.7981 2.00000 154 -7.7803 2.00000 155 -7.7104 2.00000 156 -7.6690 2.00000 157 -7.6250 2.00000 158 -7.5750 2.00000 159 -7.5294 2.00000 160 -7.4238 2.00000 161 -7.3942 2.00000 162 -7.3466 2.00000 163 -7.3010 2.00000 164 -7.2180 2.00000 165 -7.1949 2.00000 166 -7.1598 2.00000 167 -7.1409 2.00000 168 -7.1246 2.00000 169 -7.1172 2.00000 170 -7.1024 2.00000 171 -7.0559 2.00000 172 -7.0330 2.00000 173 -7.0197 2.00000 174 -7.0034 2.00000 175 -6.9627 2.00000 176 -6.9358 2.00000 177 -6.9115 2.00000 178 -6.8877 2.00000 179 -6.8544 2.00000 180 -6.8226 2.00000 181 -6.8149 2.00000 182 -6.7953 2.00000 183 -6.7488 2.00000 184 -6.7406 2.00000 185 -6.6919 2.00000 186 -6.6870 2.00000 187 -6.6600 2.00000 188 -6.6397 2.00000 189 -6.5909 2.00000 190 -6.5713 2.00000 191 -6.5243 2.00000 192 -6.4792 2.00000 193 -6.4606 2.00000 194 -6.4425 2.00000 195 -6.3977 2.00000 196 -6.3817 2.00000 197 -6.3784 2.00000 198 -6.3558 2.00000 199 -6.3359 2.00000 200 -6.2941 2.00000 201 -6.2684 2.00000 202 -6.2268 2.00000 203 -6.1972 2.00000 204 -6.1821 2.00000 205 -6.1469 2.00000 206 -6.1261 2.00000 207 -6.1061 2.00000 208 -6.1001 2.00000 209 -6.0503 2.00000 210 -6.0225 2.00000 211 -6.0040 2.00000 212 -5.9947 2.00000 213 -5.9511 2.00000 214 -5.9444 2.00000 215 -5.9170 2.00000 216 -5.9074 2.00000 217 -5.8914 2.00000 218 -5.8694 2.00000 219 -5.8500 2.00000 220 -5.8296 2.00000 221 -5.7986 2.00000 222 -5.7699 2.00000 223 -5.7536 2.00000 224 -5.7122 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----------------------------------------------------------------------------------- total drift: -0.015501 -0.044954 0.045545 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6225860745 eV energy without entropy= -1428.6723423157 energy(sigma->0) = -1428.63917149 d Force = 0.1299772E-03[ 0.508E-04, 0.209E-03] d Energy = 0.1463873E-03-0.164E-04 d Force =-0.8319837E+00[-0.832E+00,-0.832E+00] d Ewald =-0.8319833E+00-0.319E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2550919E-03 (-0.1590877E-01) number of electron 692.0000068 magnetization augmentation part 29.5066306 magnetization free energy = -0.142862284975E+04 energy without entropy= -0.142867257402E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.2613737E-03 (-0.3354523E-03) number of electron 692.0000068 magnetization augmentation part 29.5064549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9991 0.9991 free energy = -0.142862311112E+04 energy without entropy= -0.142867269091E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.1876713E-04 (-0.1008041E-04) number of electron 692.0000068 magnetization augmentation part 29.5063605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4525 0.9673 1.9377 free energy = -0.142862309235E+04 energy without entropy= -0.142867267258E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.1669781E-05 (-0.3849980E-05) number of electron 692.0000068 magnetization augmentation part 29.5063605 magnetization free energy = -0.142862309069E+04 energy without entropy= -0.142867255454E+04 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3810.16359 112.52087 -2892.48473 -172.57341 2273.94632 1137.37857 Hartree 6019.01858 9683.90402 6566.22565 -303.87629 1164.39836 217.31923 E(xc) -2772.54769 -2774.32311 -2771.86260 1.03097 5.80465 4.92512 Local -10842.34548-18519.04402-12358.75653 503.95598 -3366.88484 -1274.58775 n-local -1259.65513 -1258.60710 -1257.96273 -8.22187 0.11400 -5.24154 augment 137.10099 139.34878 140.84297 -0.37359 2.27707 0.25226 Kinetic 11612.04350 11703.57034 11658.87589 -17.80509 -81.49585 -75.58802 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.7344369 -16.8158373 -19.3076976 2.1367048 -1.8402989 4.4578850 in kB -13.5226709 -10.9670224 -12.5921742 1.3935250 -1.2002138 2.9073619 external PRESSURE = -12.3606225 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.489E+02 -.130E+02 -.774E+02 0.524E+02 0.141E+02 0.796E+02 -.353E+01 -.114E+01 -.229E+01 0.852E-03 -.253E-02 0.774E-03 -.560E+02 0.706E+02 -.963E+02 0.565E+02 -.712E+02 0.969E+02 -.510E+00 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0.002114 -0.004348 -0.005757 11.86920 12.77752 2.60137 0.004415 0.004135 -0.000028 11.55339 12.35031 1.32756 -0.000930 -0.003040 0.000230 12.54526 12.32588 5.32849 0.001063 -0.001091 -0.003516 12.60273 13.03904 6.60918 0.008029 0.002211 0.000260 0.18896 0.48497 6.54410 -0.000094 -0.005011 -0.003568 0.67196 0.53524 5.11921 0.000045 -0.002296 0.006616 0.61207 1.17167 7.67925 0.005549 0.000066 0.000048 13.31546 0.96686 8.82976 -0.011614 -0.005265 0.004656 12.15012 0.20543 8.80569 -0.000460 0.003057 0.009921 11.78133 12.89714 7.71558 -0.008569 -0.006458 0.004677 11.45679 0.30849 10.10206 -0.000878 -0.003736 -0.012867 0.04739 1.49165 10.24476 -0.000277 0.004251 0.001087 11.92097 1.47148 12.26201 -0.004464 0.009585 0.009290 10.57070 1.48258 12.66021 0.001742 0.002397 -0.002752 10.20329 1.92878 0.39126 -0.001266 0.002326 -0.002627 11.17327 2.39468 1.28046 -0.002829 -0.000551 -0.006317 12.51919 2.35818 0.90696 0.007352 0.003157 0.008350 12.89466 1.89019 13.18833 -0.012440 -0.003085 -0.003260 9.78047 3.38760 3.05162 -0.009831 0.004646 -0.000475 8.82427 4.03701 2.26237 -0.000043 -0.000382 -0.005911 7.76369 4.71947 2.86705 0.004332 -0.005082 0.006998 7.64486 4.75611 4.25540 0.006157 -0.006644 -0.011761 8.59711 4.09057 5.04157 -0.002065 0.001771 -0.002430 9.65265 3.40694 4.44949 -0.011060 0.007680 -0.009302 5.41099 5.37429 5.43384 -0.009213 -0.004051 0.000025 5.13386 6.51424 6.38424 0.003489 0.003476 -0.003800 6.24261 7.36935 6.37474 -0.009248 -0.004475 0.000978 7.18573 6.88325 5.34451 0.010037 -0.006070 -0.008708 6.38765 8.45011 7.24171 -0.000488 0.006155 0.001839 5.31834 8.65768 8.10157 -0.005448 -0.004872 -0.001248 4.16458 7.87170 8.06255 0.005106 -0.007938 -0.007956 4.04045 6.76802 7.21456 -0.003351 -0.008801 -0.006596 3.16405 8.49313 8.97800 -0.001095 -0.000183 0.001614 5.12005 9.75730 9.07698 0.004368 0.001254 -0.006215 3.05777 10.78263 10.05426 -0.001209 -0.000926 -0.002689 1.69360 10.93765 9.78443 0.000692 -0.003359 0.000642 1.02584 12.10792 10.13633 -0.004029 -0.001302 0.000736 1.73063 13.18707 10.67721 -0.007784 -0.001462 0.002418 3.05997 12.98814 11.06518 -0.000742 -0.002411 0.000731 3.71655 11.79075 10.77998 -0.003164 -0.009576 -0.004331 1.50140 3.63890 10.08832 0.009762 0.000695 -0.000307 0.09866 3.06658 10.24700 -0.002824 0.011306 0.005513 12.57170 3.59646 9.26160 -0.000097 -0.000588 0.002660 12.96847 4.30974 8.18196 -0.001587 -0.008367 -0.001544 0.90631 4.52959 7.89935 0.010501 -0.002643 -0.005213 1.86455 4.18322 8.78861 -0.011133 -0.012304 0.005314 11.08558 5.88195 7.97425 -0.005225 -0.007354 -0.000616 10.87330 7.00196 7.05250 -0.004571 0.013376 0.014612 11.51547 6.71142 5.84012 -0.008457 0.004856 -0.003984 12.30107 5.46660 6.03017 0.005317 -0.010242 -0.013514 11.38782 7.53187 4.72175 0.001608 0.000000 0.001253 10.63082 8.68004 4.93279 0.004536 -0.001830 -0.002994 10.10920 9.01631 6.18372 -0.006050 0.001728 0.004944 10.18797 8.18472 7.28849 0.002390 -0.004916 -0.001239 9.33155 10.26320 6.05586 -0.000969 0.002902 -0.006006 10.09872 9.66208 3.95144 -0.011869 0.008816 0.000072 8.61368 11.69233 4.17035 -0.000367 -0.000725 0.000947 7.82390 11.57918 3.02173 0.001559 0.007896 0.009984 7.03462 12.65171 2.60482 -0.000872 0.001793 0.004995 7.03629 0.36953 3.34989 0.001897 0.000680 0.006220 7.86926 0.49488 4.46729 0.003703 -0.014644 0.000634 8.65808 12.90406 4.87319 0.003363 -0.006124 0.000931 5.58875 1.72821 1.95193 0.000644 0.004732 -0.006613 4.40250 2.45980 2.06060 -0.011616 0.009528 -0.000661 3.75501 2.87048 0.89784 0.027872 -0.016107 0.007800 4.27431 2.54644 13.17853 -0.001413 -0.008378 0.008136 5.45775 1.81231 13.09404 0.000665 -0.001478 0.012725 6.13517 1.40924 0.70660 -0.011600 0.007164 -0.003298 12.07568 6.87721 11.01569 -0.002640 0.000330 0.000806 3.38600 8.50034 1.85549 -0.001416 0.007860 0.013216 6.18668 2.14734 8.88824 -0.006228 0.001715 0.003381 8.40986 7.44428 12.41020 0.006868 0.008907 -0.002799 13.38017 13.01885 4.43320 0.002134 0.006947 -0.006654 12.28029 1.05436 10.94518 0.010896 0.002749 -0.000407 6.72237 5.62918 4.92487 0.002453 0.006657 0.004674 3.76387 9.66151 9.51473 -0.002833 -0.000214 -0.004058 12.04918 5.04193 7.37944 0.000987 -0.004013 0.002142 9.30643 10.57408 4.69266 0.005556 -0.014419 0.000782 3.79236 11.10278 6.74028 0.003425 0.001170 -0.009269 12.18694 4.86311 12.17734 0.008996 0.004049 0.004777 12.54368 8.97932 10.13834 0.011048 -0.006457 0.013376 3.08128 6.25417 2.46968 0.000002 -0.006165 0.001337 3.31830 10.49577 0.61591 0.005603 0.003800 0.002369 12.26024 11.48140 12.73972 -0.001871 -0.003095 -0.004979 7.75097 1.04302 10.25106 -0.002315 -0.003679 0.005233 4.80978 3.82642 8.01685 0.003723 0.004674 -0.001968 9.75587 5.74391 13.34086 0.005437 -0.005738 -0.001455 6.50226 8.42735 11.43727 0.001590 0.005338 -0.010306 10.92463 2.77131 2.59360 -0.007817 0.006928 0.000392 11.93074 11.29545 5.08709 0.002565 -0.003006 0.002108 1.50603 1.26604 4.61706 -0.000496 -0.002497 0.001741 10.34910 13.31166 10.35311 -0.001502 0.002104 -0.002075 2.27176 3.70397 11.05300 -0.003084 -0.008904 -0.006107 1.23232 1.00672 10.88173 -0.007120 -0.003972 0.000917 4.71156 4.42668 5.14208 -0.001618 0.001125 0.003651 8.17762 7.44619 4.90186 -0.003196 0.001735 0.005956 2.02781 8.08952 9.19756 0.001162 -0.005983 -0.005029 5.93114 10.59959 9.41494 -0.006880 -0.008565 -0.004334 6.21209 1.44360 3.15379 0.005522 -0.007269 -0.009097 10.53927 5.68262 9.05800 -0.003067 -0.003135 -0.002261 13.04624 4.89808 5.25142 -0.004501 -0.000733 0.011285 8.77536 10.88240 6.95947 -0.005867 0.005984 0.013020 10.24306 9.67937 2.74395 0.000185 -0.004179 0.002161 1.35929 9.90968 11.98454 0.002955 0.001163 0.002346 1.04136 5.27020 0.48363 -0.003679 -0.003786 0.005594 5.21937 10.36811 2.42560 0.005274 0.001105 0.004134 5.39261 11.62691 4.56238 -0.007369 -0.008040 -0.006433 2.22066 9.22295 6.21551 -0.002730 0.003461 -0.002934 2.06101 7.95161 4.08280 0.010074 0.015315 0.004054 6.50451 11.57718 6.73144 0.007011 -0.005774 -0.000046 7.52369 0.08907 7.76167 -0.007096 0.001490 -0.005661 3.61015 1.72017 8.54937 0.001707 -0.001194 -0.003837 2.58554 13.15126 7.52763 -0.005568 0.001923 0.002073 5.38581 6.20055 9.72631 0.005883 -0.001115 -0.005495 8.92660 3.29613 11.92382 -0.006438 0.005112 0.002457 10.27786 7.69366 0.77827 -0.003378 0.011663 -0.001334 12.01766 9.43262 0.87310 -0.000606 0.003582 0.001402 10.17141 11.48551 11.10831 0.010323 -0.002966 0.003411 8.43770 9.73716 10.97887 0.013809 0.000500 0.004530 1.24751 11.84568 0.14536 0.009047 -0.001605 -0.003583 1.80577 12.53765 2.46877 -0.004733 -0.005868 -0.013856 11.07036 13.06930 3.28295 0.003034 -0.000959 -0.012189 10.51463 12.28024 1.00772 0.003083 0.004554 -0.000019 1.47845 1.83053 7.64799 0.004724 0.000914 0.000878 10.91787 12.23036 7.74848 -0.005469 -0.000491 -0.006506 9.80553 1.10792 11.98247 -0.003309 0.004411 0.007029 9.15484 1.88888 0.68621 0.003150 0.003837 -0.007652 13.27754 2.67240 1.62594 0.000220 0.006130 -0.001337 0.48247 1.85285 12.93316 -0.011249 -0.001166 0.015010 8.94297 4.07756 1.18291 0.002205 -0.003213 -0.003991 7.04270 5.25920 2.25052 0.006260 -0.012748 0.003294 8.51847 4.13261 6.13037 -0.005081 0.001815 -0.000710 10.40727 2.90081 5.05385 -0.004533 0.004439 -0.003917 7.26091 9.10223 7.25028 -0.004135 -0.001273 -0.002462 3.14464 6.15083 7.19712 0.006192 -0.000988 -0.003081 1.11769 10.13637 9.32873 -0.002706 0.000958 -0.004119 13.42730 12.13298 9.97498 -0.003624 -0.001170 -0.001545 3.58967 0.31801 11.58189 0.002733 0.006648 0.002140 4.75618 11.66986 11.07228 -0.003166 0.002398 -0.001870 13.24122 3.36811 11.25742 0.005484 0.000217 0.000325 11.51452 3.43228 9.46736 0.010175 0.000272 0.006285 1.17799 5.00453 6.95633 -0.005312 0.004235 -0.003463 2.91709 4.39540 8.60619 0.005926 -0.003828 -0.006840 11.81894 7.27636 3.75344 0.000423 0.001728 -0.008107 9.73527 8.43325 8.24855 0.003547 -0.001171 0.009076 7.80076 10.63852 2.47148 0.001783 0.013238 0.002486 6.38351 12.53529 1.74025 -0.008931 0.004423 -0.011252 7.85323 1.43195 5.01977 0.001026 0.004791 0.004041 9.28221 12.99834 5.75968 0.000515 -0.003581 -0.006103 4.02025 2.71071 3.05118 0.003483 0.002245 0.002095 2.83748 3.45573 0.97816 0.004784 -0.000758 0.005677 5.87247 1.53505 12.12483 -0.002357 -0.004413 -0.007978 7.07218 0.85862 0.62716 -0.019811 0.006897 -0.005603 11.29712 6.62278 10.39839 0.009396 -0.000805 0.011621 3.75159 2.86898 12.28013 -0.004914 0.001641 -0.005294 ----------------------------------------------------------------------------------- total drift: -0.010709 -0.043203 0.056327 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6230906851 eV energy without entropy= -1428.6725545444 energy(sigma->0) = -1428.63957864 d Force = 0.4789880E-03[ 0.203E-03, 0.755E-03] d Energy = 0.5046106E-03-0.256E-04 d Force =-0.7751883E+00[-0.775E+00,-0.775E+00] d Ewald =-0.7751883E+00 0.207E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000505 1 .order -0.000479 -0.000755 -0.000203 (g-gl).g = 0.188E-02 g.g = 0.208E-02 gl.gl = 0.255E-02 g(Force) = 0.208E-02 g(Stress)= 0.000E+00 ortho = 0.254E-03 gamma = 0.73836 trial = 0.33370 opt step = 0.45620 (harmonic = 0.45620) maximal distance =0.00161501 next E = -1428.623102 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1631244E-04 (-0.2164779E-02) number of electron 692.0000068 magnetization augmentation part 29.5063406 magnetization free energy = -0.142862310867E+04 energy without entropy= -0.142867256496E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3730573E-04 (-0.4735976E-04) number of electron 692.0000068 magnetization augmentation part 29.5062583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9877 0.9877 free energy = -0.142862314597E+04 energy without entropy= -0.142867252723E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 3) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.2717941E-05 (-0.1178288E-05) number of electron 692.0000068 magnetization augmentation part 29.5062583 magnetization free energy = -0.142862314326E+04 energy without entropy= -0.142867250439E+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 -57.1513 2 -55.2431 3 -55.2603 4 -57.1702 5 -55.1054 6 -55.3090 7 -55.3248 8 -55.2098 9 -57.2485 10 -57.2696 11 -55.3600 12 -54.4426 13 -54.3265 14 -55.8732 15 -54.3767 16 -54.4948 17 -55.6869 18 -54.2639 19 -54.3670 20 -55.4101 21 -54.4210 22 -54.2580 23 -57.4302 24 -55.5413 25 -55.5393 26 -57.4751 27 -55.4421 28 -55.5476 29 -55.5129 30 -55.3604 31 -57.4076 32 -57.4567 33 -55.3307 34 -54.1338 35 -54.0849 36 -55.4484 37 -53.8961 38 -54.1584 39 -55.5875 40 -54.1535 41 -54.3227 42 -55.2699 43 -54.2818 44 -54.1424 45 -57.3195 46 -55.3446 47 -55.4267 48 -57.3139 49 -55.2943 50 -55.4978 51 -55.2659 52 -55.2112 53 -56.9545 54 -57.5116 55 -55.3841 56 -54.2159 57 -54.3071 58 -55.7140 59 -54.1888 60 -54.2868 61 -55.9969 62 -54.4013 63 -54.5762 64 -55.4219 65 -54.6796 66 -54.5212 67 -57.2353 68 -55.4074 69 -55.4052 70 -57.2945 71 -55.2441 72 -55.3484 73 -55.3962 74 -55.3277 75 -57.3344 76 -57.1817 77 -55.3192 78 -54.1817 79 -54.2368 80 -55.7620 81 -54.1493 82 -54.1995 83 -56.4634 84 -55.0486 85 -55.0441 86 -56.0556 87 -55.1939 88 -54.6334 89 -57.8842 90 -55.6137 91 -55.6181 92 -57.7294 93 -55.4265 94 -55.4556 95 -55.4343 96 -55.4139 97 -57.3579 98 -57.3075 99 -55.4639 100 -54.5595 101 -54.4483 102 -55.8813 103 -54.3293 104 -54.5352 105 -55.4831 106 -53.8110 107 -53.8743 108 -53.6759 109 -54.0002 110 -54.0700 111 -70.2694 112 -70.6284 113 -70.9121 114 -70.8772 115 -70.7028 116 -70.5767 117 -70.6092 118 -70.7030 119 -71.2020 120 -70.8068 121 -77.2610 122 -75.8426 123 -75.8141 124 -75.9497 125 -76.0058 126 -76.8730 127 -76.1028 128 -76.1953 129 -76.1476 130 -76.1590 131 -77.3052 132 -76.0994 133 -75.9492 134 -75.5368 135 -75.7633 136 -77.1996 137 -75.8629 138 -76.0275 139 -76.0181 140 -75.8873 141 -77.1529 142 -76.7060 143 -76.4510 144 -76.0745 145 -75.9980 146 -37.9607 147 -38.1192 148 -37.6272 149 -37.6354 150 -37.7556 151 -37.7667 152 -37.4838 153 -37.5151 154 -37.7565 155 -37.6589 156 -38.4129 157 -38.2182 158 -37.2876 159 -37.4166 160 -36.9666 161 -37.2906 162 -37.3395 163 -37.4309 164 -37.5856 165 -37.4510 166 -38.2954 167 -38.1242 168 -37.2493 169 -37.7263 170 -37.4148 171 -37.4441 172 -37.6305 173 -37.7302 174 -38.0372 175 -37.8684 176 -38.1799 177 -38.2710 178 -37.2768 179 -37.6899 180 -37.3855 181 -37.2098 182 -37.8826 183 -38.1214 184 -38.1959 185 -37.7563 186 -38.3396 187 -38.3772 188 -37.7147 189 -37.7648 190 -37.6128 191 -37.8210 192 -36.9020 193 -37.0686 194 -37.3515 195 -37.5939 196 -39.8374 197 -36.8322 E-fermi : -0.4076 XC(G=0): -7.3474 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9973 2.00000 2 -22.6737 2.00000 3 -22.6514 2.00000 4 -22.6270 2.00000 5 -22.6067 2.00000 6 -22.5776 2.00000 7 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12.28027 1.05439 10.94512 0.007797 0.002029 -0.001024 6.72249 5.62905 4.92479 -0.003431 0.011658 0.009244 3.76373 9.66140 9.51466 -0.002233 -0.000235 -0.004678 12.04922 5.04191 7.37942 -0.000690 -0.001501 0.001352 9.30636 10.57399 4.69277 0.006254 -0.016270 0.004837 3.79250 11.10286 6.74043 0.004530 -0.000167 -0.012605 12.18696 4.86295 12.17737 0.012509 0.009866 0.004086 12.54365 8.97918 10.13838 0.012066 -0.008827 0.015425 3.08118 6.25436 2.46997 -0.000781 -0.007246 0.004246 3.31832 10.49581 0.61603 0.006475 0.006197 0.002809 12.26033 11.48135 12.74000 -0.000879 -0.003057 -0.005764 7.75080 1.04295 10.25141 -0.003769 -0.004559 0.007247 4.80999 3.82638 8.01678 0.004335 0.005083 -0.003237 9.75596 5.74395 13.34067 0.007751 -0.005997 -0.001056 6.50260 8.42756 11.43687 0.004075 0.004854 -0.013197 10.92444 2.77152 2.59322 -0.007023 0.007475 0.000880 11.93064 11.29547 5.08718 0.002641 -0.002385 0.001724 1.50607 1.26589 4.61705 0.000772 -0.002310 0.001013 10.34902 13.31162 10.35305 -0.002190 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-0.006145 0.001559 -0.005206 3.61020 1.72019 8.54943 0.001440 -0.001174 -0.003557 2.58555 13.15134 7.52761 -0.006283 0.001342 0.002110 5.38605 6.20065 9.72607 0.005466 -0.000378 -0.005759 8.92646 3.29616 11.92403 -0.005507 0.004461 0.003357 10.27771 7.69373 0.77841 -0.003190 0.012127 -0.001691 12.01756 9.43263 0.87353 -0.000803 0.003495 0.001271 10.17180 11.48560 11.10841 0.010628 -0.003584 0.003563 8.43812 9.73718 10.97867 0.014851 0.000584 0.005163 1.24748 11.84543 0.14549 0.006328 -0.000155 -0.000640 1.80576 12.53760 2.46901 -0.006103 -0.005886 -0.014381 11.07034 13.06937 3.28298 0.000498 0.000273 -0.009444 10.51460 12.28014 1.00784 0.000876 0.005017 -0.000464 1.47851 1.83054 7.64817 0.001344 -0.001828 0.001192 10.91764 12.23047 7.74844 -0.002433 0.001919 -0.006414 9.80543 1.10796 11.98233 -0.003463 0.004176 0.006664 9.15467 1.88910 0.68603 0.002813 0.003223 -0.008499 13.27730 2.67259 1.62596 -0.002601 0.004679 -0.003948 0.48242 1.85275 12.93319 -0.010665 -0.000916 0.015294 8.94269 4.07761 1.18261 0.002163 -0.003098 -0.004996 7.04254 5.25924 2.25047 0.005158 -0.012034 0.002039 8.51864 4.13257 6.13027 -0.004802 0.001683 -0.004715 10.40742 2.90080 5.05342 -0.003456 0.003673 -0.003071 7.26081 9.10225 7.25018 -0.005430 -0.002221 -0.002561 3.14465 6.15072 7.19697 0.006015 -0.001341 -0.003289 1.11755 10.13635 9.32855 -0.002904 0.000663 -0.004054 13.42720 12.13298 9.97481 -0.004070 -0.001535 -0.001500 3.58964 0.31802 11.58168 0.001867 0.005528 0.001619 4.75614 11.66984 11.07206 -0.004188 0.002341 -0.002069 13.24143 3.36816 11.25771 0.008719 -0.002673 -0.009204 11.51459 3.43227 9.46750 0.011807 0.000811 0.005840 1.17795 5.00452 6.95635 -0.007223 0.003628 -0.002650 2.91722 4.39512 8.60595 0.006907 -0.002834 -0.008198 11.81885 7.27631 3.75345 -0.000526 0.002332 -0.006309 9.73532 8.43338 8.24868 0.003186 -0.001194 0.009637 7.80077 10.63854 2.47142 0.001707 0.011056 0.001531 6.38354 12.53532 1.74030 -0.011647 0.003944 -0.015318 7.85341 1.43193 5.02000 0.000173 0.005343 0.003239 9.28237 12.99813 5.75972 -0.002727 -0.003106 -0.009772 4.02044 2.71087 3.05125 0.005052 0.001367 -0.000323 2.83754 3.45571 0.97831 0.002170 0.001300 0.005798 5.87213 1.53490 12.12492 -0.000927 -0.005133 -0.013109 7.07202 0.85863 0.62705 -0.016468 0.004787 -0.006317 11.29711 6.62266 10.39842 0.012117 0.000084 0.013844 3.75149 2.86888 12.28032 -0.005304 0.001451 -0.005225 ----------------------------------------------------------------------------------- total drift: -0.009609 -0.046668 0.040259 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6231432551 eV energy without entropy= -1428.6725043941 energy(sigma->0) = -1428.63959697 d Force = 0.4810408E-04[ 0.218E-04, 0.745E-04] d Energy = 0.5257002E-04-0.447E-05 d Force =-0.2846579E+00[-0.285E+00,-0.285E+00] d Ewald =-0.2846584E+00 0.454E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2106483E-03 (-0.1639681E-01) number of electron 692.0000070 magnetization augmentation part 29.5071163 magnetization free energy = -0.142862335662E+04 energy without entropy= -0.142867272515E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2744344E-03 (-0.3461563E-03) number of electron 692.0000070 magnetization augmentation part 29.5070918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9855 0.9855 free energy = -0.142862363106E+04 energy without entropy= -0.142867295421E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1762023E-04 (-0.9522989E-05) number of electron 692.0000070 magnetization augmentation part 29.5069438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4784 1.0098 1.9469 free energy = -0.142862361344E+04 energy without entropy= -0.142867293077E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1157605E-06 (-0.4078280E-05) number of electron 692.0000070 magnetization augmentation part 29.5069438 magnetization free energy = -0.142862361332E+04 energy without entropy= -0.142867290300E+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 -57.1520 2 -55.2432 3 -55.2604 4 -57.1705 5 -55.1062 6 -55.3102 7 -55.3259 8 -55.2104 9 -57.2483 10 -57.2698 11 -55.3597 12 -54.4424 13 -54.3258 14 -55.8736 15 -54.3765 16 -54.4946 17 -55.6874 18 -54.2646 19 -54.3674 20 -55.4107 21 -54.4215 22 -54.2589 23 -57.4311 24 -55.5412 25 -55.5391 26 -57.4754 27 -55.4416 28 -55.5476 29 -55.5126 30 -55.3597 31 -57.4075 32 -57.4567 33 -55.3301 34 -54.1330 35 -54.0840 36 -55.4479 37 -53.8953 38 -54.1577 39 -55.5869 40 -54.1533 41 -54.3220 42 -55.2695 43 -54.2809 44 -54.1416 45 -57.3194 46 -55.3451 47 -55.4274 48 -57.3140 49 -55.2953 50 -55.4980 51 -55.2663 52 -55.2120 53 -56.9540 54 -57.5107 55 -55.3833 56 -54.2150 57 -54.3059 58 -55.7136 59 -54.1885 60 -54.2864 61 -55.9962 62 -54.4001 63 -54.5749 64 -55.4209 65 -54.6797 66 -54.5211 67 -57.2353 68 -55.4068 69 -55.4048 70 -57.2941 71 -55.2439 72 -55.3481 73 -55.3956 74 -55.3269 75 -57.3341 76 -57.1828 77 -55.3200 78 -54.1822 79 -54.2370 80 -55.7627 81 -54.1507 82 -54.2006 83 -56.4635 84 -55.0490 85 -55.0441 86 -56.0555 87 -55.1940 88 -54.6334 89 -57.8837 90 -55.6131 91 -55.6177 92 -57.7300 93 -55.4258 94 -55.4549 95 -55.4338 96 -55.4131 97 -57.3586 98 -57.3074 99 -55.4634 100 -54.5590 101 -54.4478 102 -55.8807 103 -54.3294 104 -54.5350 105 -55.4812 106 -53.8090 107 -53.8721 108 -53.6734 109 -53.9979 110 -54.0676 111 -70.2698 112 -70.6275 113 -70.9139 114 -70.8772 115 -70.7028 116 -70.5749 117 -70.6080 118 -70.7031 119 -71.2007 120 -70.8085 121 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E-fermi : -0.4070 XC(G=0): -7.3473 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9990 2.00000 2 -22.6755 2.00000 3 -22.6546 2.00000 4 -22.6268 2.00000 5 -22.6114 2.00000 6 -22.5764 2.00000 7 -22.5736 2.00000 8 -22.5421 2.00000 9 -22.4733 2.00000 10 -22.4493 2.00000 11 -22.4046 2.00000 12 -22.4014 2.00000 13 -22.3539 2.00000 14 -22.2893 2.00000 15 -22.2253 2.00000 16 -22.1038 2.00000 17 -22.0877 2.00000 18 -21.9848 2.00000 19 -21.9366 2.00000 20 -21.8982 2.00000 21 -21.8846 2.00000 22 -21.8701 2.00000 23 -21.7991 2.00000 24 -21.7405 2.00000 25 -21.4949 2.00000 26 -20.2854 2.00000 27 -19.9518 2.00000 28 -19.8869 2.00000 29 -19.8813 2.00000 30 -19.7765 2.00000 31 -19.7349 2.00000 32 -19.7347 2.00000 33 -19.6949 2.00000 34 -19.6522 2.00000 35 -19.3810 2.00000 36 -18.1735 2.00000 37 -18.1032 2.00000 38 -17.9767 2.00000 39 -17.9319 2.00000 40 -17.7539 2.00000 41 -17.2891 2.00000 42 -17.1313 2.00000 43 -17.1158 2.00000 44 -16.9807 2.00000 45 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-75.59755 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6431933 -16.7611044 -19.2526683 2.1101702 -1.8614648 4.4107510 in kB -13.4631633 -10.9313265 -12.5562850 1.3762196 -1.2140179 2.8766218 external PRESSURE = -12.3169250 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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without entropy= -1428.6729029964 energy(sigma->0) = -1428.64004321 d Force = 0.4337009E-03[ 0.234E-03, 0.634E-03] d Energy = 0.4700646E-03-0.364E-04 d Force =-0.1696450E+01[-0.170E+01,-0.170E+01] d Ewald =-0.1696450E+01 0.459E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000470 1 .order -0.000434 -0.000634 -0.000234 (g-gl).g = 0.179E-02 g.g = 0.162E-02 gl.gl = 0.208E-02 g(Force) = 0.162E-02 g(Stress)= 0.000E+00 ortho = 0.178E-03 gamma = 0.86301 trial = 0.35820 opt step = 0.56739 (harmonic = 0.56739) maximal distance =0.00208182 next E = -1428.623645 (d E = -0.00050) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2756843E-04 (-0.5647355E-02) number of electron 692.0000071 magnetization augmentation part 29.5075949 magnetization free energy = -0.142862364100E+04 energy without entropy= -0.142867297148E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.9839349E-04 (-0.1220030E-03) number of electron 692.0000071 magnetization augmentation part 29.5074910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9697 0.9697 free energy = -0.142862373940E+04 energy without entropy= -0.142867303161E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 3) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.6001734E-05 (-0.2971573E-05) number of electron 692.0000071 magnetization augmentation part 29.5074910 magnetization free energy = -0.142862373340E+04 energy without entropy= -0.142867303811E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1529 2 -55.2430 3 -55.2599 4 -57.1705 5 -55.1060 6 -55.3102 7 -55.3258 8 -55.2105 9 -57.2477 10 -57.2695 11 -55.3593 12 -54.4423 13 -54.3259 14 -55.8737 15 -54.3761 16 -54.4939 17 -55.6878 18 -54.2650 19 -54.3676 20 -55.4110 21 -54.4216 22 -54.2592 23 -57.4314 24 -55.5412 25 -55.5391 26 -57.4749 27 -55.4416 28 -55.5475 29 -55.5125 30 -55.3599 31 -57.4070 32 -57.4561 33 -55.3299 34 -54.1335 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Kinetic 11612.40258 11703.61307 11658.88861 -17.85008 -81.51688 -75.60805 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5921531 -16.7326840 -19.2161000 2.1034923 -1.8742772 4.4086042 in kB -13.4298757 -10.9127912 -12.5324357 1.3718643 -1.2223739 2.8752218 external PRESSURE = -12.2917009 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) 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0.275E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61154 5.98540 11.93598 0.002846 0.016927 -0.006767 0.30239 6.68639 12.54115 -0.000664 -0.008105 0.000070 0.39261 7.95961 11.96007 -0.004112 0.001027 -0.004786 12.78706 8.07321 10.92420 0.007522 -0.015247 0.015958 1.31489 8.90370 12.39691 0.000362 -0.002526 -0.000133 2.12175 8.49081 13.45091 -0.000108 -0.000823 0.003235 2.04344 7.20942 0.47724 0.001396 -0.000403 0.005517 1.13820 6.25546 0.02826 -0.006859 0.001035 -0.004728 2.88619 7.18225 1.70011 0.005389 0.002268 0.012081 3.01106 9.32317 0.75791 0.001959 -0.001224 0.007395 3.64904 9.07851 3.12951 0.001919 0.004371 -0.002383 4.58679 10.09987 3.26901 -0.000184 0.000622 0.004741 4.67963 10.81053 4.46720 -0.005818 0.005872 0.011870 3.82730 10.47857 5.51852 -0.007339 -0.007458 -0.000148 2.89466 9.44135 5.38695 -0.004441 0.004044 -0.000385 2.80456 8.74189 4.19699 0.010177 0.018055 0.013714 4.47252 12.27745 7.04496 -0.002556 -0.002441 0.008214 5.86053 12.38040 7.08176 0.003046 -0.000959 0.003344 6.44028 0.03451 7.66710 -0.000920 -0.002975 -0.002331 5.62824 1.03852 8.19694 -0.005804 -0.006512 0.000759 4.23565 0.94243 8.11715 0.004712 0.003422 -0.000152 3.66309 13.29519 7.53744 -0.000451 0.009929 0.005517 7.17439 2.05902 9.90470 0.000925 0.004298 0.015342 7.29575 3.43057 10.47258 -0.003633 -0.006266 -0.002654 6.34320 4.24695 9.85465 -0.003315 -0.008238 -0.008763 5.66000 3.44930 8.81294 -0.004435 0.013996 0.001004 6.14344 5.57995 10.20170 0.005076 -0.011967 -0.002062 7.01507 6.06188 11.17007 0.004134 0.017099 0.003428 7.98802 5.25330 11.76297 0.007460 0.006104 0.006964 8.15273 3.90678 11.45881 -0.008189 0.003711 -0.001939 8.84195 6.10649 12.61732 0.004192 0.001193 0.000847 7.21179 7.45612 11.65119 0.008170 0.007154 -0.004680 9.27080 8.56404 12.61088 0.008670 0.002976 -0.001080 10.26242 8.50538 0.05890 -0.006967 -0.000292 -0.000539 11.25141 9.47887 0.10257 0.003144 0.006875 -0.002107 11.23248 10.53532 12.73321 -0.004242 -0.007278 -0.004148 10.21006 10.63730 11.78945 0.005982 -0.006541 0.003638 9.23176 9.65027 11.72165 0.002873 -0.000384 -0.000807 12.58085 11.97459 0.46111 0.007089 0.001262 0.004630 0.44894 12.10534 0.84108 0.006647 -0.010027 -0.019154 0.76436 12.50320 2.14612 0.011540 -0.001835 0.000406 13.20205 12.80303 3.03521 -0.007696 0.004040 -0.004114 11.86908 12.77833 2.60194 0.009747 -0.006688 -0.019219 11.55296 12.35066 1.32816 0.016347 -0.002418 0.006898 12.54516 12.32587 5.32858 -0.000764 -0.002143 0.007995 12.60303 13.03873 6.60951 -0.005218 0.000949 0.011465 0.18943 0.48447 6.54446 -0.000873 -0.000512 0.011100 0.67208 0.53484 5.11967 0.005927 0.000220 0.003545 0.61226 1.17138 7.67994 0.008108 -0.000825 -0.007972 13.31507 0.96672 8.83018 0.002854 0.000726 -0.008782 12.14962 0.20577 8.80602 -0.003680 -0.011860 -0.019965 11.78070 12.89724 7.71579 0.004341 -0.000325 -0.004920 11.45628 0.30846 10.10136 0.002677 0.010120 0.019407 0.04740 1.49176 10.24467 -0.011918 -0.004587 0.007731 11.92052 1.47174 12.26167 0.001470 0.001113 -0.003746 10.57024 1.48257 12.65942 -0.003245 0.005147 -0.001452 10.20235 1.92896 0.39003 0.004038 0.007558 0.003672 11.17209 2.39506 1.27941 0.008865 -0.002142 -0.015582 12.51832 2.35835 0.90676 0.004821 0.001431 -0.002701 12.89402 1.88994 13.18814 -0.008984 0.004845 0.013659 9.77950 3.38793 3.04964 -0.012035 0.007146 0.008822 8.82322 4.03713 2.26059 -0.006027 0.001343 0.003674 7.76313 4.71935 2.86634 0.002425 -0.005210 -0.000551 7.64474 4.75581 4.25458 0.010324 -0.005825 -0.005057 8.59741 4.09041 5.04034 -0.001936 -0.000138 0.013265 9.65263 3.40686 4.44759 -0.012799 0.008876 0.000207 5.41099 5.37374 5.43323 0.009105 0.013189 0.005616 5.13389 6.51400 6.38343 -0.003637 -0.005031 -0.006418 6.24246 7.36906 6.37413 -0.000128 0.001385 -0.003241 7.18608 6.88287 5.34390 -0.005090 -0.008198 0.004651 6.38723 8.45004 7.24100 -0.008751 -0.001421 0.001881 5.31778 8.65700 8.10098 0.000877 0.004109 -0.000889 4.16436 7.87067 8.06188 -0.001214 0.003470 0.002184 4.04028 6.76720 7.21358 0.007763 0.003527 -0.003018 3.16368 8.49249 8.97779 0.000770 -0.011668 -0.010565 5.11942 9.75723 9.07621 -0.009946 -0.019740 -0.015474 3.05711 10.78202 10.05363 -0.007126 -0.001417 -0.001605 1.69289 10.93720 9.78383 0.000511 -0.002293 -0.001113 1.02507 12.10742 10.13582 0.001502 0.001447 0.002349 1.72976 13.18657 10.67702 0.002506 -0.005003 0.003493 3.05947 12.98779 11.06459 -0.001104 -0.001862 0.001286 3.71594 11.79008 10.77922 -0.000813 0.005273 0.001166 1.50258 3.63803 10.08719 0.002122 -0.005197 0.016565 0.09935 3.06626 10.24701 -0.004445 0.030419 0.025559 12.57213 3.59680 9.26204 0.002156 -0.006720 0.004712 12.96862 4.30953 8.18185 -0.015630 -0.007852 0.005479 0.90585 4.52908 7.89901 0.029750 0.001333 -0.010105 1.86474 4.18240 8.78744 0.010230 -0.012939 0.006628 11.08568 5.88197 7.97422 0.006702 -0.005822 -0.014257 10.87322 7.00263 7.05293 0.005990 -0.016514 0.013599 11.51468 6.71188 5.84030 0.009327 -0.017144 0.000221 12.30071 5.46633 6.02977 -0.019722 0.013635 0.012769 11.38746 7.53206 4.72200 0.006481 -0.002947 -0.015084 10.63074 8.68012 4.93318 -0.002781 0.003832 0.001438 10.10925 9.01632 6.18435 -0.011308 0.009643 0.000797 10.18784 8.18485 7.28897 -0.003399 0.008594 0.015906 9.33110 10.26307 6.05672 -0.004680 0.009174 0.007233 10.09798 9.66191 3.95198 0.003681 -0.002211 -0.000657 8.61386 11.69169 4.17060 -0.010049 0.005165 -0.003290 7.82391 11.57910 3.02200 0.000573 0.005764 0.005399 7.03460 12.65158 2.60469 0.007978 0.001599 0.014456 7.03678 0.36924 3.34993 -0.003514 0.006620 0.006702 7.86949 0.49474 4.46755 0.009293 -0.008781 0.009177 8.65809 12.90351 4.87316 0.013024 -0.006331 0.012990 5.58925 1.72830 1.95174 -0.007130 0.010391 0.003101 4.40322 2.46043 2.06073 0.007073 -0.003965 0.024993 3.75597 2.87041 0.89843 -0.016893 0.009235 0.013215 4.27383 2.54589 13.17942 -0.008261 0.002436 -0.025146 5.45682 1.81226 13.09417 0.007475 -0.009314 -0.001517 6.13463 1.40962 0.70609 -0.006016 0.001260 0.015901 12.07594 6.87668 11.01601 -0.007576 -0.013372 0.004520 3.38604 8.50084 1.85641 -0.009466 0.001005 -0.006232 6.18645 2.14718 8.88914 0.005707 0.003486 0.008469 8.41086 7.44504 12.40922 0.002993 -0.004599 -0.005209 13.38000 13.01896 4.43362 -0.001511 0.000456 -0.007452 12.28039 1.05455 10.94483 -0.016091 -0.003761 0.002259 6.72288 5.62887 4.92471 -0.008580 -0.001758 -0.000639 3.76309 9.66094 9.51427 0.004759 -0.001544 -0.007040 12.04936 5.04177 7.37940 -0.006861 0.005405 -0.005120 9.30626 10.57318 4.69332 -0.015154 0.014469 0.001102 3.79315 11.10317 6.74067 0.005628 0.008116 -0.001474 12.18735 4.86258 12.17759 0.003050 -0.010883 0.008429 12.54382 8.97836 10.13893 0.002797 0.015579 -0.009349 3.08074 6.25493 2.47123 -0.004771 -0.001452 -0.006927 3.31860 10.49617 0.61662 0.003769 0.001285 -0.002432 12.26065 11.48105 12.74096 0.003231 -0.001311 -0.006360 7.74999 1.04252 10.25298 -0.009960 0.006965 0.001115 4.81093 3.82634 8.01638 0.010748 0.000939 0.003037 9.75653 5.74397 13.33990 0.001733 -0.001257 -0.004915 6.50407 8.42851 11.43492 0.007916 -0.002866 -0.011953 10.92348 2.77258 2.59172 0.002344 0.001334 0.004541 11.93033 11.29548 5.08761 0.003492 -0.001158 -0.001948 1.50626 1.26524 4.61704 0.000722 -0.001066 0.004938 10.34864 13.31154 10.35273 0.003178 0.004241 -0.004691 2.27343 3.70245 11.05168 -0.004608 -0.008943 -0.017344 1.23128 1.00587 10.88224 0.003692 -0.001993 0.002342 4.71212 4.42597 5.14169 -0.009730 -0.009471 -0.000830 8.17802 7.44562 4.90165 0.008475 0.008226 0.000493 2.02754 8.08845 9.19695 -0.001415 -0.005042 -0.002261 5.92999 10.59981 9.41359 0.003292 0.004427 -0.002168 6.21262 1.44323 3.15372 0.001600 0.001425 -0.015108 10.53977 5.68216 9.05774 -0.013703 -0.004098 0.016397 13.04525 4.89792 5.25107 0.012093 -0.013479 -0.010655 8.77464 10.88276 6.96041 0.009423 -0.012368 -0.012407 10.24252 9.67933 2.74446 -0.003315 -0.003646 0.002112 1.35957 9.90956 11.98499 0.002361 0.003597 -0.000010 1.04074 5.27030 0.48508 -0.000884 -0.000057 0.004608 5.21974 10.36859 2.42619 0.007382 0.002129 0.000247 5.39224 11.62802 4.56232 -0.001135 -0.004338 -0.006086 2.21995 9.22523 6.21592 -0.000896 0.002440 -0.002706 2.06071 7.95346 4.08377 0.001533 0.006433 0.000868 6.50493 11.57722 6.73146 0.003790 0.001590 0.003428 7.52358 0.08964 7.76177 0.001985 0.001860 -0.002806 3.61043 1.72027 8.54954 -0.000141 0.000377 -0.001851 2.58545 13.15171 7.52755 0.006710 0.001288 0.002214 5.38715 6.20104 9.72494 -0.002529 0.006921 -0.010438 8.92577 3.29637 11.92493 0.005752 -0.004238 0.010867 10.27701 7.69436 0.77892 -0.003002 0.003894 0.003894 12.01714 9.43275 0.87528 0.001083 0.003408 0.002349 10.17363 11.48585 11.10892 0.011459 -0.001241 0.000316 8.44020 9.73726 10.97801 0.008453 0.000556 -0.001070 1.24756 11.84446 0.14597 -0.005336 0.006361 0.012640 1.80557 12.53723 2.46954 -0.007702 -0.004693 -0.012305 11.07027 13.06965 3.28285 -0.008075 0.005567 0.002200 10.51452 12.27988 1.00830 -0.005427 0.006206 -0.001156 1.47881 1.83056 7.64891 -0.004176 -0.006559 0.001624 10.91663 12.23094 7.74810 -0.000067 0.003042 -0.005155 9.80492 1.10824 11.98198 -0.004684 0.001566 0.000653 9.15406 1.89003 0.68506 -0.002961 0.000696 -0.009113 13.27625 2.67348 1.62594 -0.001520 0.002768 -0.003847 0.48195 1.85231 12.93376 -0.010193 -0.001563 0.011900 8.94165 4.07771 1.18126 0.001439 -0.001900 -0.008110 7.04202 5.25906 2.25030 0.000950 -0.008824 0.000097 8.51917 4.13246 6.12971 -0.003555 0.001173 -0.017514 10.40792 2.90085 5.05163 -0.009640 0.007425 -0.009669 7.26025 9.10226 7.24968 -0.001130 0.001345 -0.002513 3.14487 6.15021 7.19626 -0.004792 -0.009981 -0.004593 1.11689 10.13628 9.32768 -0.002327 -0.001140 -0.003792 13.42667 12.13291 9.97408 -0.005304 -0.003233 -0.001180 3.58957 0.31824 11.58089 -0.004224 -0.004838 -0.003502 4.75585 11.66981 11.07114 -0.006689 0.000274 -0.002863 13.24252 3.36827 11.25863 0.014641 -0.008114 -0.028692 11.51519 3.43225 9.46824 0.006679 0.001653 0.005871 1.17757 5.00460 6.95637 -0.006296 0.004266 -0.006708 2.91793 4.39393 8.60475 -0.012135 -0.004459 -0.007360 11.81849 7.27618 3.75330 -0.004994 0.005012 0.003976 9.73559 8.43390 8.24945 0.006410 -0.004501 0.000309 7.80087 10.63893 2.47123 0.001652 0.006433 0.001289 6.38336 12.53552 1.74009 -0.006113 0.003502 -0.009216 7.85410 1.43199 5.02100 -0.001530 -0.012620 -0.010427 9.28291 12.99717 5.75959 -0.006794 -0.000541 -0.012152 4.02134 2.71155 3.05155 0.004800 0.001600 -0.002645 2.83787 3.45566 0.97904 0.018000 -0.007476 0.004269 5.87075 1.53416 12.12490 -0.001744 -0.003072 -0.009199 7.07091 0.85881 0.62645 -0.003906 -0.002182 -0.008070 11.29740 6.62216 10.39892 0.006508 -0.000929 0.008772 3.75097 2.86855 12.28093 -0.004802 -0.000882 0.001715 ----------------------------------------------------------------------------------- total drift: -0.016911 -0.044232 0.031304 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6237333957 eV energy without entropy= -1428.6730381100 energy(sigma->0) = -1428.64016830 d Force = 0.9934032E-04[ 0.622E-04, 0.136E-03] d Energy = 0.1200759E-03-0.207E-04 d Force =-0.9906039E+00[-0.991E+00,-0.991E+00] d Ewald =-0.9906035E+00-0.408E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2093286E-03 (-0.1835434E-01) number of electron 692.0000073 magnetization augmentation part 29.5082300 magnetization free energy = -0.142862394873E+04 energy without entropy= -0.142867328264E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.3021833E-03 (-0.3888569E-03) number of electron 692.0000073 magnetization augmentation part 29.5077103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 0.9743 free energy = -0.142862425091E+04 energy without entropy= -0.142867358866E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.2205155E-04 (-0.1081855E-04) number of electron 692.0000073 magnetization augmentation part 29.5077103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4739 1.0035 1.9443 free energy = -0.142862422886E+04 energy without entropy= -0.142867354124E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 4) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) : 0.9166979E-07 (-0.5240406E-05) number of electron 692.0000073 magnetization augmentation part 29.5077103 magnetization free energy = -0.142862422877E+04 energy without entropy= -0.142867356415E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1529 2 -55.2438 3 -55.2610 4 -57.1718 5 -55.1074 6 -55.3113 7 -55.3269 8 -55.2114 9 -57.2483 10 -57.2699 11 -55.3587 12 -54.4416 13 -54.3244 14 -55.8733 15 -54.3753 16 -54.4935 17 -55.6873 18 -54.2643 19 -54.3668 20 -55.4101 21 -54.4209 22 -54.2587 23 -57.4307 24 -55.5407 25 -55.5384 26 -57.4743 27 -55.4414 28 -55.5474 29 -55.5119 30 -55.3594 31 -57.4069 32 -57.4561 33 -55.3292 34 -54.1329 35 -54.0839 36 -55.4463 37 -53.8944 38 -54.1569 39 -55.5852 40 -54.1522 41 -54.3209 42 -55.2688 43 -54.2804 44 -54.1412 45 -57.3193 46 -55.3452 47 -55.4279 48 -57.3140 49 -55.2954 50 -55.4979 51 -55.2663 52 -55.2122 53 -56.9539 54 -57.5104 55 -55.3828 56 -54.2146 57 -54.3052 58 -55.7124 59 -54.1877 60 -54.2856 61 -55.9950 62 -54.4001 63 -54.5743 64 -55.4208 65 -54.6792 66 -54.5203 67 -57.2357 68 -55.4065 69 -55.4046 70 -57.2945 71 -55.2439 72 -55.3479 73 -55.3954 74 -55.3269 75 -57.3341 76 -57.1822 77 -55.3205 78 -54.1826 79 -54.2370 80 -55.7626 81 -54.1510 82 -54.2006 83 -56.4641 84 -55.0474 85 -55.0441 86 -56.0564 87 -55.1941 88 -54.6333 89 -57.8829 90 -55.6146 91 -55.6194 92 -57.7309 93 -55.4268 94 -55.4556 95 -55.4349 96 -55.4142 97 -57.3593 98 -57.3072 99 -55.4625 100 -54.5579 101 -54.4478 102 -55.8812 103 -54.3298 104 -54.5339 105 -55.4816 106 -53.8084 107 -53.8711 108 -53.6728 109 -53.9972 110 -54.0665 111 -70.2738 112 -70.6264 113 -70.9136 114 -70.8762 115 -70.7024 116 -70.5737 117 -70.6092 118 -70.7031 119 -71.2024 120 -70.8092 121 -77.2639 122 -75.8434 123 -75.8144 124 -75.9497 125 -76.0055 126 -76.8711 127 -76.1031 128 -76.1951 129 -76.1469 130 -76.1586 131 -77.3071 132 -76.0999 133 -75.9494 134 -75.5367 135 -75.7683 136 -77.2007 137 -75.8628 138 -76.0275 139 -76.0169 140 -75.8888 141 -77.1525 142 -76.7017 143 -76.4526 144 -76.0750 145 -75.9984 146 -37.9625 147 -38.1191 148 -37.6272 149 -37.6390 150 -37.7577 151 -37.7677 152 -37.4819 153 -37.5177 154 -37.7579 155 -37.6564 156 -38.4153 157 -38.2222 158 -37.2917 159 -37.4177 160 -36.9681 161 -37.2952 162 -37.3376 163 -37.4328 164 -37.5854 165 -37.4499 166 -38.2970 167 -38.1251 168 -37.2507 169 -37.7282 170 -37.4176 171 -37.4435 172 -37.6321 173 -37.7307 174 -38.0384 175 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0.004045 -0.003222 0.009200 3.75623 2.87048 0.89901 -0.008078 0.001519 -0.003848 4.27342 2.54565 13.17938 -0.001390 0.002052 0.002968 5.45653 1.81204 13.09428 -0.004524 -0.002532 -0.015776 6.13419 1.40986 0.70615 0.003135 -0.005487 0.009134 12.07590 6.87616 11.01626 0.004694 -0.000162 0.009340 3.38588 8.50114 1.85679 -0.007240 -0.000717 -0.003423 6.18643 2.14717 8.88976 0.004470 0.001614 0.003491 8.41143 7.44534 12.40864 0.006164 -0.001004 -0.001427 13.37990 13.01904 4.43364 -0.006140 -0.001795 0.005738 12.28016 1.05458 10.94471 -0.012829 0.000867 0.007050 6.72295 5.62872 4.92465 -0.001430 -0.009850 -0.010453 3.76279 9.66064 9.51390 0.003517 -0.005804 -0.009494 12.04931 5.04179 7.37928 -0.005798 -0.000579 -0.002008 9.30591 10.57296 4.69368 -0.014982 0.016395 -0.005357 3.79366 11.10352 6.74079 -0.001331 0.005216 0.006347 12.18765 4.86214 12.17788 0.007193 0.007489 0.003439 12.54398 8.97816 10.13908 0.006395 -0.012129 0.010958 3.08038 6.25525 2.47186 -0.001551 -0.007273 -0.002865 3.31884 10.49641 0.61693 0.001047 -0.006991 -0.004192 12.26091 11.48084 12.74142 0.001344 -0.000180 -0.001826 7.74931 1.04239 10.25395 -0.001724 0.000178 0.002411 4.81171 3.82634 8.01620 -0.001242 0.005367 -0.004560 9.75691 5.74396 13.33933 0.002414 0.001034 -0.001315 6.50512 8.42904 11.43351 0.003251 0.001098 -0.008425 10.92294 2.77325 2.59089 0.003758 -0.002633 0.002275 11.93022 11.29546 5.08783 0.003207 -0.001053 -0.002782 1.50640 1.26482 4.61713 0.003998 0.003703 0.005892 10.34847 13.31156 10.35245 0.000574 0.003929 -0.001088 2.27411 3.70149 11.05064 0.025044 -0.004225 0.020775 1.23083 1.00540 10.88254 0.004095 0.002190 0.001526 4.71221 4.42546 5.14149 0.006986 0.015445 0.006219 8.17834 7.44549 4.90159 -0.001831 0.000903 0.003579 2.02739 8.08782 9.19659 -0.002294 -0.004043 -0.000485 5.92945 10.59997 9.41287 -0.009915 -0.014990 -0.008854 6.21293 1.44305 3.15336 0.003452 0.006472 -0.005644 10.53973 5.68185 9.05794 0.002527 0.001591 -0.015585 13.04496 4.89760 5.25076 -0.008935 0.004676 0.010635 8.77444 10.88272 6.96069 0.000714 -0.000867 0.002075 10.24218 9.67922 2.74476 -0.002836 -0.002567 -0.002386 1.35976 9.90958 11.98522 0.001916 0.002170 -0.000315 1.04041 5.27034 0.48589 0.000094 0.003438 0.002357 5.22008 10.36887 2.42649 0.005697 0.002070 0.002314 5.39200 11.62845 4.56215 0.005242 0.002776 -0.002859 2.21958 9.22640 6.21605 -0.002716 0.000760 0.000182 2.06062 7.95453 4.08427 0.002932 0.008110 0.001145 6.50523 11.57726 6.73154 0.001355 0.005230 0.004806 7.52354 0.08996 7.76174 0.005006 0.002151 -0.001493 3.61057 1.72033 8.54958 -0.000392 0.002081 -0.000640 2.58551 13.15195 7.52756 0.010837 0.001912 0.002427 5.38777 6.20140 9.72406 0.000545 0.003391 -0.008244 8.92546 3.29642 11.92568 0.003841 -0.003229 0.009475 10.27653 7.69482 0.77931 -0.003402 -0.001536 0.006933 12.01691 9.43289 0.87639 0.001928 0.003745 0.001907 10.17497 11.48598 11.10923 0.011518 -0.002510 0.000435 8.44163 9.73732 10.97759 0.002507 0.000663 -0.006217 1.24750 11.84398 0.14651 0.001202 0.004653 0.006186 1.80531 12.53691 2.46963 0.004313 -0.003302 -0.006122 11.07007 13.06994 3.28281 -0.000693 0.003700 -0.002832 10.51437 12.27984 1.00856 0.004432 0.007213 0.001921 1.47891 1.83044 7.64940 -0.000732 -0.004520 0.000146 10.91602 12.23129 7.74778 0.002075 0.003579 -0.004729 9.80452 1.10844 11.98178 -0.005439 0.000127 -0.002870 9.15363 1.89062 0.68430 -0.003730 0.000022 -0.007748 13.27558 2.67407 1.62586 0.001171 0.002193 -0.002102 0.48147 1.85201 12.93433 -0.008984 -0.001672 0.009520 8.94104 4.07774 1.18028 0.000181 -0.001322 -0.002782 7.04172 5.25878 2.25020 -0.002692 -0.005941 -0.001201 8.51943 4.13242 6.12903 -0.003991 0.001365 -0.007214 10.40804 2.90103 5.05035 -0.012259 0.009002 -0.012425 7.25988 9.10229 7.24933 -0.002599 0.000567 -0.002064 3.14491 6.14971 7.19575 -0.002531 -0.008496 -0.004850 1.11645 10.13622 9.32709 -0.001655 -0.001569 -0.003348 13.42624 12.13281 9.97361 -0.001706 -0.003704 -0.000144 3.58944 0.31827 11.58034 -0.006290 -0.008608 -0.004869 4.75555 11.66980 11.07053 -0.004599 -0.001172 -0.002599 13.24346 3.36818 11.25864 0.006494 -0.000362 -0.008053 11.51568 3.43227 9.46880 -0.000034 0.001339 0.007214 1.17721 5.00474 6.95625 -0.001178 0.006909 -0.014236 2.91812 4.39312 8.60387 -0.011924 -0.004754 -0.005648 11.81818 7.27620 3.75329 -0.002147 0.003548 -0.002425 9.73589 8.43413 8.24992 0.002948 -0.002894 0.005865 7.80097 10.63929 2.47114 0.001564 0.004482 0.001823 6.38313 12.53571 1.73979 0.007626 0.004631 0.008170 7.85449 1.43178 5.02140 -0.001239 -0.016753 -0.012996 9.28311 12.99657 5.75928 0.002503 0.001204 0.002055 4.02199 2.71199 3.05168 0.000998 0.003925 0.010041 2.83842 3.45549 0.97957 0.007373 -0.000255 0.006172 5.86987 1.53365 12.12471 -0.000403 -0.003006 -0.004348 7.07016 0.85887 0.62592 0.000995 -0.004718 -0.005386 11.29770 6.62185 10.39939 -0.007635 -0.006078 -0.003083 3.75057 2.86833 12.28134 -0.010709 0.001744 -0.007151 ----------------------------------------------------------------------------------- total drift: -0.015340 -0.042480 0.049021 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6242287661 eV energy without entropy= -1428.6735641457 energy(sigma->0) = -1428.64067389 d Force = 0.4573848E-03[ 0.163E-03, 0.752E-03] d Energy = 0.4953704E-03-0.380E-04 d Force =-0.1610391E+01[-0.161E+01,-0.161E+01] d Ewald =-0.1610391E+01 0.667E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000495 1 .order -0.000457 -0.000752 -0.000163 (g-gl).g = 0.140E-02 g.g = 0.162E-02 gl.gl = 0.162E-02 g(Force) = 0.162E-02 g(Stress)= 0.000E+00 ortho = 0.297E-03 gamma = 0.86354 trial = 0.40004 opt step = 0.51097 (harmonic = 0.51097) maximal distance =0.00182731 next E = -1428.624213 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2048064E-04 (-0.1434603E-02) number of electron 692.0000073 magnetization augmentation part 29.5080466 magnetization free energy = -0.142862424934E+04 energy without entropy= -0.142867356258E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2558266E-04 (-0.3212852E-04) number of electron 692.0000073 magnetization augmentation part 29.5078276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9495 0.9495 free energy = -0.142862427492E+04 energy without entropy= -0.142867359827E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) : 0.1521345E-05 (-0.7427626E-06) number of electron 692.0000073 magnetization augmentation part 29.5078276 magnetization free energy = -0.142862427340E+04 energy without entropy= -0.142867358668E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1532 2 -55.2438 3 -55.2609 4 -57.1712 5 -55.1073 6 -55.3112 7 -55.3268 8 -55.2115 9 -57.2484 10 -57.2700 11 -55.3587 12 -54.4418 13 -54.3245 14 -55.8737 15 -54.3754 16 -54.4933 17 -55.6875 18 -54.2643 19 -54.3668 20 -55.4099 21 -54.4208 22 -54.2587 23 -57.4308 24 -55.5407 25 -55.5383 26 -57.4742 27 -55.4412 28 -55.5469 29 -55.5116 30 -55.3593 31 -57.4069 32 -57.4560 33 -55.3296 34 -54.1335 35 -54.0848 36 -55.4467 37 -53.8947 38 -54.1570 39 -55.5855 40 -54.1525 41 -54.3211 42 -55.2693 43 -54.2808 44 -54.1417 45 -57.3191 46 -55.3454 47 -55.4281 48 -57.3139 49 -55.2955 50 -55.4978 51 -55.2663 52 -55.2126 53 -56.9541 54 -57.5100 55 -55.3833 56 -54.2153 57 -54.3057 58 -55.7127 59 -54.1879 60 -54.2858 61 -55.9951 62 -54.4012 63 -54.5750 64 -55.4214 65 -54.6793 66 -54.5202 67 -57.2354 68 -55.4066 69 -55.4044 70 -57.2943 71 -55.2437 72 -55.3481 73 -55.3956 74 -55.3271 75 -57.3343 76 -57.1813 77 -55.3205 78 -54.1830 79 -54.2373 80 -55.7626 81 -54.1507 82 -54.2002 83 -56.4650 84 -55.0475 85 -55.0434 86 -56.0563 87 -55.1944 88 -54.6334 89 -57.8824 90 -55.6144 91 -55.6192 92 -57.7305 93 -55.4267 94 -55.4554 95 -55.4348 96 -55.4145 97 -57.3601 98 -57.3070 99 -55.4623 100 -54.5576 101 -54.4475 102 -55.8807 103 -54.3298 104 -54.5339 105 -55.4814 106 -53.8084 107 -53.8710 108 -53.6722 109 -53.9973 110 -54.0660 111 -70.2755 112 -70.6262 113 -70.9130 114 -70.8758 115 -70.7020 116 -70.5747 117 -70.6099 118 -70.7027 119 -71.2035 120 -70.8089 121 -77.2638 122 -75.8436 123 -75.8132 124 -75.9501 125 -76.0057 126 -76.8693 127 -76.1037 128 -76.1943 129 -76.1470 130 -76.1584 131 -77.3039 132 -76.1000 133 -75.9489 134 -75.5373 135 -75.7688 136 -77.1991 137 -75.8628 138 -76.0273 139 -76.0179 140 -75.8868 141 -77.1503 142 -76.7002 143 -76.4522 144 -76.0768 145 -75.9980 146 -37.9625 147 -38.1191 148 -37.6268 149 -37.6398 150 -37.7582 151 -37.7669 152 -37.4816 153 -37.5178 154 -37.7579 155 -37.6560 156 -38.4148 157 -38.2219 158 -37.2924 159 -37.4183 160 -36.9680 161 -37.2956 162 -37.3385 163 -37.4338 164 -37.5845 165 -37.4491 166 -38.2975 167 -38.1253 168 -37.2512 169 -37.7285 170 -37.4180 171 -37.4432 172 -37.6324 173 -37.7311 174 -38.0393 175 -37.8633 176 -38.1815 177 -38.2734 178 -37.2777 179 -37.6897 180 -37.3823 181 -37.2103 182 -37.8858 183 -38.1233 184 -38.2013 185 -37.7502 186 -38.3408 187 -38.3770 188 -37.7129 189 -37.7557 190 -37.6054 191 -37.8255 192 -36.9056 193 -37.0635 194 -37.3472 195 -37.5949 196 -39.8485 197 -36.8333 E-fermi : -0.4067 XC(G=0): -7.3471 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9924 2.00000 2 -22.6756 2.00000 3 -22.6589 2.00000 4 -22.6281 2.00000 5 -22.6093 2.00000 6 -22.5756 2.00000 7 -22.5734 2.00000 8 -22.5438 2.00000 9 -22.4659 2.00000 10 -22.4499 2.00000 11 -22.4030 2.00000 12 -22.4002 2.00000 13 -22.3522 2.00000 14 -22.2850 2.00000 15 -22.2238 2.00000 16 -22.1054 2.00000 17 -22.0876 2.00000 18 -21.9876 2.00000 19 -21.9374 2.00000 20 -21.8979 2.00000 21 -21.8816 2.00000 22 -21.8655 2.00000 23 -21.7996 2.00000 24 -21.7358 2.00000 25 -21.5095 2.00000 26 -20.2846 2.00000 27 -19.9516 2.00000 28 -19.8856 2.00000 29 -19.8828 2.00000 30 -19.7765 2.00000 31 -19.7352 2.00000 32 -19.7326 2.00000 33 -19.6948 2.00000 34 -19.6513 2.00000 35 -19.3853 2.00000 36 -18.1719 2.00000 37 -18.1027 2.00000 38 -17.9770 2.00000 39 -17.9322 2.00000 40 -17.7536 2.00000 41 -17.2885 2.00000 42 -17.1333 2.00000 43 -17.1172 2.00000 44 -16.9813 2.00000 45 -16.9063 2.00000 46 -16.8471 2.00000 47 -16.7670 2.00000 48 -16.6897 2.00000 49 -16.5926 2.00000 50 -16.4169 2.00000 51 -16.0272 2.00000 52 -15.9560 2.00000 53 -15.8618 2.00000 54 -15.7556 2.00000 55 -15.6244 2.00000 56 -15.3668 2.00000 57 -15.2833 2.00000 58 -15.2531 2.00000 59 -15.0686 2.00000 60 -15.0096 2.00000 61 -14.9927 2.00000 62 -14.7870 2.00000 63 -14.7575 2.00000 64 -14.7248 2.00000 65 -14.4249 2.00000 66 -14.3425 2.00000 67 -14.2893 2.00000 68 -14.2210 2.00000 69 -14.1986 2.00000 70 -14.1786 2.00000 71 -14.0884 2.00000 72 -14.0288 2.00000 73 -13.9896 2.00000 74 -13.9733 2.00000 75 -13.9293 2.00000 76 -13.8707 2.00000 77 -13.7160 2.00000 78 -13.6585 2.00000 79 -13.4944 2.00000 80 -13.3906 2.00000 81 -13.0468 2.00000 82 -12.9230 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-9.1760 2.00000 132 -9.1178 2.00000 133 -9.0969 2.00000 134 -9.0457 2.00000 135 -8.9507 2.00000 136 -8.8650 2.00000 137 -8.8194 2.00000 138 -8.8024 2.00000 139 -8.7885 2.00000 140 -8.7110 2.00000 141 -8.6994 2.00000 142 -8.4666 2.00000 143 -8.4024 2.00000 144 -8.3540 2.00000 145 -8.2853 2.00000 146 -8.1460 2.00000 147 -8.1075 2.00000 148 -8.0790 2.00000 149 -8.0167 2.00000 150 -7.9030 2.00000 151 -7.8663 2.00000 152 -7.8456 2.00000 153 -7.7984 2.00000 154 -7.7819 2.00000 155 -7.7115 2.00000 156 -7.6695 2.00000 157 -7.6252 2.00000 158 -7.5743 2.00000 159 -7.5299 2.00000 160 -7.4243 2.00000 161 -7.3934 2.00000 162 -7.3465 2.00000 163 -7.3006 2.00000 164 -7.2178 2.00000 165 -7.1947 2.00000 166 -7.1594 2.00000 167 -7.1419 2.00000 168 -7.1251 2.00000 169 -7.1197 2.00000 170 -7.1047 2.00000 171 -7.0558 2.00000 172 -7.0328 2.00000 173 -7.0213 2.00000 174 -7.0037 2.00000 175 -6.9631 2.00000 176 -6.9359 2.00000 177 -6.9118 2.00000 178 -6.8879 2.00000 179 -6.8548 2.00000 180 -6.8234 2.00000 181 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12.53682 2.46966 0.007577 -0.002919 -0.004212 11.07001 13.07001 3.28280 0.001547 0.003235 -0.004249 10.51433 12.27982 1.00863 0.007372 0.007512 0.003086 1.47894 1.83041 7.64953 0.000327 -0.003967 -0.000071 10.91585 12.23138 7.74770 0.002709 0.003930 -0.004501 9.80441 1.10849 11.98172 -0.005531 -0.000046 -0.003674 9.15351 1.89078 0.68409 -0.003668 0.000098 -0.007502 13.27539 2.67424 1.62583 0.001687 0.002198 -0.001536 0.48134 1.85192 12.93449 -0.008653 -0.001747 0.009028 8.94087 4.07775 1.18001 -0.000452 -0.001174 -0.000753 7.04163 5.25870 2.25018 -0.003455 -0.005439 -0.001313 8.51950 4.13241 6.12884 -0.004061 0.001430 -0.004281 10.40808 2.90108 5.04999 -0.012866 0.009400 -0.013246 7.25978 9.10230 7.24924 -0.003016 0.000497 -0.001873 3.14492 6.14957 7.19560 -0.001767 -0.008028 -0.004890 1.11633 10.13620 9.32692 -0.001424 -0.001505 -0.003081 13.42613 12.13278 9.97348 -0.000494 -0.003854 0.000251 3.58941 0.31828 11.58019 -0.006804 -0.009431 -0.005123 4.75547 11.66980 11.07036 -0.003833 -0.001612 -0.002476 13.24373 3.36815 11.25864 0.004410 0.001790 -0.002311 11.51582 3.43227 9.46896 -0.002082 0.001317 0.007844 1.17712 5.00477 6.95622 0.000302 0.007531 -0.016191 2.91818 4.39289 8.60363 -0.011817 -0.005100 -0.005225 11.81809 7.27620 3.75328 -0.001327 0.003129 -0.004197 9.73597 8.43420 8.25005 0.002147 -0.002426 0.007512 7.80099 10.63939 2.47111 0.001553 0.004022 0.002176 6.38306 12.53577 1.73970 0.011266 0.004875 0.012972 7.85460 1.43173 5.02151 -0.001042 -0.017748 -0.013367 9.28316 12.99641 5.75919 0.005049 0.001694 0.006002 4.02217 2.71211 3.05171 0.000056 0.004727 0.013673 2.83857 3.45545 0.97971 0.004488 0.001782 0.006961 5.86963 1.53351 12.12465 -0.000056 -0.003041 -0.002796 7.06995 0.85889 0.62578 0.002413 -0.005373 -0.004558 11.29778 6.62176 10.39952 -0.011102 -0.007492 -0.005900 3.75045 2.86827 12.28145 -0.012542 0.002549 -0.009873 ----------------------------------------------------------------------------------- total drift: -0.020967 -0.048259 0.025855 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6242733998 eV energy without entropy= -1428.6735866751 energy(sigma->0) = -1428.64071116 d Force = 0.3584823E-04[ 0.264E-04, 0.452E-04] d Energy = 0.4463363E-04-0.879E-05 d Force =-0.4465856E+00[-0.447E+00,-0.447E+00] d Ewald =-0.4465855E+00-0.116E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1464881E-03 (-0.1590413E-01) number of electron 692.0000075 magnetization augmentation part 29.5090603 magnetization free energy = -0.142862442141E+04 energy without entropy= -0.142867370750E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.2734310E-03 (-0.3420821E-03) number of electron 692.0000075 magnetization augmentation part 29.5088665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9738 0.9738 free energy = -0.142862469484E+04 energy without entropy= -0.142867395251E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1956611E-04 (-0.8815140E-05) number of electron 692.0000075 magnetization augmentation part 29.5088267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4813 1.0068 1.9558 free energy = -0.142862467527E+04 energy without entropy= -0.142867392828E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.6814953E-06 (-0.3819919E-05) number of electron 692.0000075 magnetization augmentation part 29.5088267 magnetization free energy = -0.142862467459E+04 energy without entropy= -0.142867389901E+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 -57.1520 2 -55.2429 3 -55.2602 4 -57.1718 5 -55.1072 6 -55.3108 7 -55.3264 8 -55.2110 9 -57.2489 10 -57.2708 11 -55.3595 12 -54.4426 13 -54.3247 14 -55.8740 15 -54.3759 16 -54.4940 17 -55.6871 18 -54.2637 19 -54.3663 20 -55.4095 21 -54.4202 22 -54.2581 23 -57.4298 24 -55.5408 25 -55.5384 26 -57.4736 27 -55.4418 28 -55.5473 29 -55.5119 30 -55.3598 31 -57.4069 32 -57.4561 33 -55.3291 34 -54.1331 35 -54.0840 36 -55.4461 37 -53.8939 38 -54.1565 39 -55.5852 40 -54.1519 41 -54.3208 42 -55.2693 43 -54.2805 44 -54.1415 45 -57.3191 46 -55.3455 47 -55.4282 48 -57.3141 49 -55.2952 50 -55.4978 51 -55.2663 52 -55.2122 53 -56.9544 54 -57.5117 55 -55.3833 56 -54.2146 57 -54.3049 58 -55.7121 59 -54.1874 60 -54.2855 61 -55.9941 62 -54.4001 63 -54.5737 64 -55.4201 65 -54.6782 66 -54.5192 67 -57.2350 68 -55.4060 69 -55.4043 70 -57.2941 71 -55.2435 72 -55.3475 73 -55.3952 74 -55.3267 75 -57.3337 76 -57.1808 77 -55.3207 78 -54.1830 79 -54.2371 80 -55.7625 81 -54.1508 82 -54.2005 83 -56.4645 84 -55.0487 85 -55.0443 86 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-37.5849 165 -37.4494 166 -38.2981 167 -38.1260 168 -37.2506 169 -37.7285 170 -37.4186 171 -37.4454 172 -37.6320 173 -37.7327 174 -38.0419 175 -37.8658 176 -38.1805 177 -38.2713 178 -37.2777 179 -37.6889 180 -37.3831 181 -37.2105 182 -37.8915 183 -38.1247 184 -38.1994 185 -37.7538 186 -38.3415 187 -38.3776 188 -37.7143 189 -37.7555 190 -37.6081 191 -37.8268 192 -36.9072 193 -37.0663 194 -37.3481 195 -37.5956 196 -39.8481 197 -36.8314 E-fermi : -0.4064 XC(G=0): -7.3470 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9983 2.00000 2 -22.6747 2.00000 3 -22.6601 2.00000 4 -22.6268 2.00000 5 -22.6092 2.00000 6 -22.5756 2.00000 7 -22.5755 2.00000 8 -22.5427 2.00000 9 -22.4726 2.00000 10 -22.4491 2.00000 11 -22.4034 2.00000 12 -22.4009 2.00000 13 -22.3528 2.00000 14 -22.2861 2.00000 15 -22.2271 2.00000 16 -22.1033 2.00000 17 -22.0871 2.00000 18 -21.9860 2.00000 19 -21.9367 2.00000 20 -21.8985 2.00000 21 -21.8837 2.00000 22 -21.8694 2.00000 23 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272 -4.1476 2.00000 273 -4.1425 2.00000 274 -4.1137 2.00000 275 -4.0820 2.00000 276 -3.9922 2.00000 277 -3.9911 2.00000 278 -3.8674 2.00000 279 -3.8125 2.00000 280 -3.7171 2.00000 281 -3.6054 2.00000 282 -3.5619 2.00000 283 -3.4534 2.00000 284 -3.4450 2.00000 285 -3.4276 2.00000 286 -3.4115 2.00000 287 -3.2761 2.00000 288 -3.1395 2.00000 289 -3.0587 2.00000 290 -2.9880 2.00000 291 -2.9374 2.00000 292 -2.9111 2.00000 293 -2.8719 2.00000 294 -2.8692 2.00000 295 -2.8500 2.00000 296 -2.8123 2.00000 297 -2.7849 2.00000 298 -2.7540 2.00000 299 -2.7424 2.00000 300 -2.6839 2.00000 301 -2.6379 2.00000 302 -2.6303 2.00000 303 -2.6023 2.00000 304 -2.5637 2.00000 305 -2.5154 2.00000 306 -2.4959 2.00000 307 -2.4764 2.00000 308 -2.3950 2.00000 309 -2.3800 2.00000 310 -2.3762 2.00000 311 -2.3578 2.00000 312 -2.3244 2.00000 313 -2.3047 2.00000 314 -2.2942 2.00000 315 -2.2364 2.00000 316 -2.2206 2.00000 317 -2.1909 2.00000 318 -2.0777 2.00000 319 -1.9899 2.00000 320 -1.9401 2.00000 321 -1.8973 2.00000 322 -1.8652 2.00000 323 -1.8530 2.00000 324 -1.8199 2.00000 325 -1.8081 2.00000 326 -1.7926 2.00000 327 -1.7777 2.00000 328 -1.7479 2.00000 329 -1.6922 2.00000 330 -1.6475 2.00000 331 -1.6403 2.00000 332 -1.5657 2.00000 333 -1.5559 2.00000 334 -1.5101 2.00000 335 -1.5051 2.00000 336 -1.4709 2.00000 337 -1.4581 2.00000 338 -1.4143 2.00000 339 -1.3953 2.00000 340 -1.3215 2.00000 341 -1.2108 2.00000 342 -0.8969 2.00285 343 -0.7279 2.04542 344 -0.6463 2.07072 345 -0.5626 1.97026 346 -0.5438 1.91075 347 0.4821 -0.00000 348 0.5890 -0.00000 349 0.7871 -0.00000 350 0.8442 -0.00000 351 1.0198 -0.00000 352 1.1460 -0.00000 353 1.6006 -0.00000 354 1.6229 -0.00000 355 1.7716 -0.00000 356 1.7941 -0.00000 357 1.8410 -0.00000 358 1.9121 -0.00000 359 1.9248 -0.00000 360 2.1147 -0.00000 361 2.1754 -0.00000 362 2.6798 -0.00000 363 2.9201 -0.00000 364 3.0170 -0.00000 365 3.0281 -0.00000 366 3.0750 -0.00000 367 3.1706 -0.00000 368 3.1916 -0.00000 369 3.2280 -0.00000 370 3.3024 -0.00000 371 3.3183 -0.00000 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-4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.127 -4.359 -0.451 -0.034 -0.314 -0.105 -0.004 -0.070 -4.359 2.233 0.285 0.054 0.240 0.067 0.003 0.045 -0.451 0.285 1.887 -0.198 0.247 0.204 -0.039 0.035 -0.034 0.054 -0.198 1.401 0.209 -0.039 0.119 0.027 -0.314 0.240 0.247 0.209 1.524 0.035 0.027 0.130 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003 -0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3810.91447 114.79695 -2887.16677 -169.53587 2274.09515 1137.42520 Hartree 6020.41467 9685.98844 6569.37702 -301.53908 1164.53730 216.74938 E(xc) -2772.62867 -2774.38998 -2771.92157 1.03416 5.80313 4.92946 Local -10843.23665-18523.26886-12366.86783 498.60013 -3367.15579 -1273.96316 n-local -1259.77427 -1258.72762 -1258.06411 -8.22488 0.12947 -5.24033 augment 137.11423 139.34159 140.84251 -0.37285 2.27722 0.25011 Kinetic 11612.91307 11703.83166 11659.00114 -17.93599 -81.47008 -75.72778 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2977080 -16.6134454 -18.9852257 2.0256188 -1.7836019 4.4228783 in kB -13.2378433 -10.8350256 -12.3818632 1.3210765 -1.1632369 2.8845311 external PRESSURE = -12.1515774 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal 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12.28164 -0.012559 0.001935 -0.007838 ----------------------------------------------------------------------------------- total drift: -0.017954 -0.041438 0.048399 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6246745926 eV energy without entropy= -1428.6738990083 energy(sigma->0) = -1428.64108273 d Force = 0.3722566E-03[ 0.145E-03, 0.599E-03] d Energy = 0.4011928E-03-0.289E-04 d Force =-0.1814434E+01[-0.181E+01,-0.181E+01] d Ewald =-0.1814434E+01-0.138E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000401 1 .order -0.000372 -0.000599 -0.000145 (g-gl).g = 0.171E-02 g.g = 0.160E-02 gl.gl = 0.162E-02 g(Force) = 0.160E-02 g(Stress)= 0.000E+00 ortho = 0.238E-03 gamma = 1.05391 trial = 0.32427 opt step = 0.42798 (harmonic = 0.42798) maximal distance =0.00175106 next E = -1428.624669 (d E = -0.00040) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1625803E-04 (-0.1647839E-02) number of electron 692.0000075 magnetization augmentation part 29.5092863 magnetization free energy = -0.142862469153E+04 energy without entropy= -0.142867390771E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2991849E-04 (-0.3633066E-04) number of electron 692.0000075 magnetization augmentation part 29.5091633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9732 0.9732 free energy = -0.142862472145E+04 energy without entropy= -0.142867392000E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 3) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.1861539E-05 (-0.7708302E-06) number of electron 692.0000075 magnetization augmentation part 29.5091633 magnetization free energy = -0.142862471959E+04 energy without entropy= -0.142867391662E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1526 2 -55.2427 3 -55.2599 4 -57.1720 5 -55.1068 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-0.007019 ----------------------------------------------------------------------------------- total drift: -0.022046 -0.050391 0.030999 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6247195890 eV energy without entropy= -1428.6739166216 energy(sigma->0) = -1428.64111860 d Force = 0.3631875E-04[ 0.262E-04, 0.464E-04] d Energy = 0.4499647E-04-0.868E-05 d Force =-0.5803449E+00[-0.580E+00,-0.580E+00] d Ewald =-0.5803452E+00 0.290E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1340184E-03 (-0.6487035E-02) number of electron 692.0000077 magnetization augmentation part 29.5099502 magnetization free energy = -0.142862458743E+04 energy without entropy= -0.142867374127E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1102652E-03 (-0.1379144E-03) number of electron 692.0000077 magnetization augmentation part 29.5098240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9873 0.9873 free energy = -0.142862469770E+04 energy without entropy= -0.142867384395E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 3) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.7792791E-05 (-0.3426548E-05) number of electron 692.0000077 magnetization augmentation part 29.5098240 magnetization free energy = -0.142862468990E+04 energy without entropy= -0.142867382064E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1524 2 -55.2421 3 -55.2593 4 -57.1722 5 -55.1065 6 -55.3099 7 -55.3254 8 -55.2105 9 -57.2491 10 -57.2717 11 -55.3611 12 -54.4442 13 -54.3257 14 -55.8751 15 -54.3770 16 -54.4945 17 -55.6874 18 -54.2636 19 -54.3662 20 -55.4092 21 -54.4200 22 -54.2578 23 -57.4293 24 -55.5411 25 -55.5386 26 -57.4729 27 -55.4419 28 -55.5470 29 -55.5117 30 -55.3600 31 -57.4071 32 -57.4559 33 -55.3286 34 -54.1334 35 -54.0843 36 -55.4457 37 -53.8933 38 -54.1559 39 -55.5849 40 -54.1517 41 -54.3208 42 -55.2690 43 -54.2806 44 -54.1414 45 -57.3188 46 -55.3458 47 -55.4284 48 -57.3136 49 -55.2951 50 -55.4976 51 -55.2661 52 -55.2125 53 -56.9548 54 -57.5121 55 -55.3837 56 -54.2150 57 -54.3051 58 -55.7121 59 -54.1872 60 -54.2853 61 -55.9938 62 -54.4012 63 -54.5739 64 -55.4199 65 -54.6774 66 -54.5180 67 -57.2359 68 -55.4058 69 -55.4042 70 -57.2938 71 -55.2429 72 -55.3472 73 -55.3955 74 -55.3269 75 -57.3339 76 -57.1801 77 -55.3204 78 -54.1836 79 -54.2375 80 -55.7622 81 -54.1503 82 -54.2000 83 -56.4632 84 -55.0503 85 -55.0439 86 -56.0566 87 -55.1958 88 -54.6344 89 -57.8838 90 -55.6140 91 -55.6188 92 -57.7310 93 -55.4272 94 -55.4558 95 -55.4354 96 -55.4149 97 -57.3593 98 -57.3068 99 -55.4617 100 -54.5567 101 -54.4472 102 -55.8819 103 -54.3299 104 -54.5330 105 -55.4818 106 -53.8076 107 -53.8694 108 -53.6705 109 -53.9961 110 -54.0642 111 -70.2730 112 -70.6300 113 -70.9114 114 -70.8775 115 -70.7019 116 -70.5798 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194 -37.3487 195 -37.5957 196 -39.8475 197 -36.8297 E-fermi : -0.4059 XC(G=0): -7.3469 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0043 2.00000 2 -22.6724 2.00000 3 -22.6612 2.00000 4 -22.6255 2.00000 5 -22.6073 2.00000 6 -22.5774 2.00000 7 -22.5754 2.00000 8 -22.5417 2.00000 9 -22.4792 2.00000 10 -22.4481 2.00000 11 -22.4041 2.00000 12 -22.4017 2.00000 13 -22.3535 2.00000 14 -22.2862 2.00000 15 -22.2305 2.00000 16 -22.1014 2.00000 17 -22.0867 2.00000 18 -21.9843 2.00000 19 -21.9357 2.00000 20 -21.8991 2.00000 21 -21.8856 2.00000 22 -21.8735 2.00000 23 -21.8006 2.00000 24 -21.7466 2.00000 25 -21.4874 2.00000 26 -20.2843 2.00000 27 -19.9502 2.00000 28 -19.8870 2.00000 29 -19.8824 2.00000 30 -19.7767 2.00000 31 -19.7372 2.00000 32 -19.7352 2.00000 33 -19.6936 2.00000 34 -19.6496 2.00000 35 -19.3862 2.00000 36 -18.1689 2.00000 37 -18.1020 2.00000 38 -17.9787 2.00000 39 -17.9316 2.00000 40 -17.7512 2.00000 41 -17.2886 2.00000 42 -17.1344 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-0.001420 5.22090 10.36949 2.42717 0.001888 0.002068 0.007874 5.39176 11.62942 4.56175 0.002778 0.001053 0.003570 2.21877 9.22869 6.21634 -0.006321 -0.000912 0.007216 2.06056 7.95689 4.08528 0.000632 0.005384 -0.000657 6.50584 11.57751 6.73185 0.000886 0.005285 0.005000 7.52365 0.09065 7.76167 0.007528 0.001918 0.000539 3.61082 1.72051 8.54964 -0.003848 0.009970 0.004363 2.58601 13.15250 7.52767 0.002383 0.000761 0.002516 5.38903 6.20220 9.72209 0.014303 -0.008709 0.000944 8.92496 3.29643 11.92745 -0.009009 0.005140 0.001776 10.27549 7.69562 0.78030 -0.003055 -0.001165 0.005553 12.01650 9.43329 0.87861 -0.002536 0.003547 -0.002753 10.17794 11.48614 11.10986 0.009789 -0.003171 -0.002117 8.44445 9.73745 10.97653 -0.001247 0.000527 -0.009842 1.24748 11.84319 0.14770 0.011636 0.001392 -0.003905 1.80502 12.53620 2.46968 0.011887 -0.001813 -0.000979 11.06973 13.07059 3.28261 0.001659 0.004188 -0.001720 10.51430 12.27999 1.00915 0.009564 0.005872 -0.000241 1.47912 1.83009 7.65035 0.002535 -0.003664 -0.002167 10.91490 12.23208 7.74704 0.000866 0.000206 -0.003990 9.80358 1.10883 11.98127 -0.002164 0.000925 -0.004809 9.15268 1.89176 0.68258 -0.001612 -0.000036 -0.005438 13.27432 2.67530 1.62565 0.001659 -0.000264 -0.002325 0.48027 1.85137 12.93572 0.008754 -0.002186 0.001280 8.93983 4.07776 1.17834 -0.002438 -0.000775 0.006419 7.04103 5.25807 2.24997 -0.015390 0.003405 -0.008757 8.51980 4.13237 6.12757 -0.005380 0.002055 0.013602 10.40789 2.90166 5.04744 0.000394 0.000085 0.000483 7.25908 9.10236 7.24860 -0.006639 -0.002266 -0.001644 3.14493 6.14849 7.19459 0.007813 0.000256 -0.003702 1.11554 10.13605 9.32582 -0.000708 -0.001911 -0.002397 13.42540 12.13250 9.97271 0.005451 -0.003238 0.002394 3.58899 0.31806 11.57912 -0.004573 -0.007220 -0.001959 4.75484 11.66973 11.06926 -0.001403 -0.002261 -0.001754 13.24544 3.36806 11.25858 -0.006297 0.012949 0.028173 11.51659 3.43235 9.47014 -0.009074 0.000316 0.009283 1.17654 5.00523 6.95552 0.001807 -0.001002 -0.002093 2.91814 4.39138 8.60201 0.013263 -0.002969 -0.003565 11.81752 7.27633 3.75313 -0.000778 0.002846 -0.004314 9.73652 8.43450 8.25108 -0.000592 -0.000831 0.011458 7.80120 10.64011 2.47103 0.001102 -0.008995 -0.002846 6.38303 12.53624 1.73959 0.015014 0.005290 0.017440 7.85523 1.43083 5.02178 0.001187 -0.001374 -0.001424 9.28365 12.99547 5.75885 0.010860 0.002677 0.015775 4.02325 2.71300 3.05235 -0.003529 0.006882 0.024568 2.83962 3.45522 0.98081 -0.019150 0.017034 0.008530 5.86817 1.53256 12.12425 0.003452 -0.004847 -0.004740 7.06877 0.85884 0.62477 0.012578 -0.010759 0.001544 11.29794 6.62100 10.40013 -0.007180 -0.006790 -0.001107 3.74938 2.86798 12.28183 -0.012645 0.001248 -0.005592 ----------------------------------------------------------------------------------- total drift: -0.020871 -0.048739 0.028525 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6246899046 eV energy without entropy= -1428.6738206370 energy(sigma->0) = -1428.64106682 d Force =-0.2936154E-04[-0.111E-03, 0.524E-04] d Energy =-0.2968446E-04 0.323E-06 d Force =-0.1160727E+01[-0.116E+01,-0.116E+01] d Ewald =-0.1160727E+01 0.166E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2328598E-04 (-0.3068194E-02) number of electron 692.0000076 magnetization augmentation part 29.5093656 magnetization free energy = -0.142862467441E+04 energy without entropy= -0.142867380672E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 2) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.5811311E-04 (-0.7122699E-04) number of electron 692.0000076 magnetization augmentation part 29.5094355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8636 0.8636 free energy = -0.142862473252E+04 energy without entropy= -0.142867385841E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.4824353E-05 (-0.1436447E-05) number of electron 692.0000076 magnetization augmentation part 29.5094355 magnetization free energy = -0.142862472770E+04 energy without entropy= -0.142867385529E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1522 2 -55.2426 3 -55.2599 4 -57.1723 5 -55.1071 6 -55.3107 7 -55.3262 8 -55.2108 9 -57.2493 10 -57.2716 11 -55.3608 12 -54.4438 13 -54.3256 14 -55.8749 15 -54.3770 16 -54.4949 17 -55.6872 18 -54.2636 19 -54.3661 20 -55.4094 21 -54.4200 22 -54.2580 23 -57.4293 24 -55.5407 25 -55.5383 26 -57.4731 27 -55.4418 28 -55.5471 29 -55.5118 30 -55.3598 31 -57.4069 32 -57.4560 33 -55.3284 34 -54.1329 35 -54.0836 36 -55.4454 37 -53.8933 38 -54.1559 39 -55.5846 40 -54.1514 41 -54.3205 42 -55.2689 43 -54.2803 44 -54.1412 45 -57.3188 46 -55.3454 47 -55.4281 48 -57.3138 49 -55.2950 50 -55.4977 51 -55.2661 52 -55.2121 53 -56.9542 54 -57.5118 55 -55.3830 56 -54.2143 57 -54.3045 58 -55.7115 59 -54.1870 60 -54.2851 61 -55.9934 62 -54.3999 63 -54.5732 64 -55.4195 65 -54.6775 66 -54.5184 67 -57.2350 68 -55.4058 69 -55.4042 70 -57.2937 71 -55.2432 72 -55.3471 73 -55.3951 74 -55.3266 75 -57.3337 76 -57.1807 77 -55.3210 78 -54.1835 79 -54.2375 80 -55.7626 81 -54.1510 82 -54.2008 83 -56.4637 84 -55.0494 85 -55.0442 86 -56.0571 87 -55.1953 88 -54.6339 89 -57.8832 90 -55.6146 91 -55.6193 92 -57.7308 93 -55.4274 94 -55.4561 95 -55.4355 96 -55.4149 97 -57.3593 98 -57.3073 99 -55.4614 100 -54.5567 101 -54.4471 102 -55.8814 103 -54.3294 104 -54.5327 105 -55.4812 106 -53.8071 107 -53.8695 108 -53.6706 109 -53.9960 110 -54.0644 111 -70.2740 112 -70.6291 113 -70.9118 114 -70.8769 115 -70.7020 116 -70.5777 117 -70.6071 118 -70.7009 119 -71.2005 120 -70.8090 121 -77.2647 122 -75.8441 123 -75.8178 124 -75.9500 125 -76.0076 126 -76.8687 127 -76.1014 128 -76.1925 129 -76.1470 130 -76.1576 131 -77.3027 132 -76.0990 133 -75.9488 134 -75.5366 135 -75.7620 136 -77.1984 137 -75.8655 138 -76.0269 139 -76.0173 140 -75.8880 141 -77.1513 142 -76.7062 143 -76.4550 144 -76.0751 145 -75.9976 146 -37.9605 147 -38.1166 148 -37.6278 149 -37.6391 150 -37.7620 151 -37.7692 152 -37.4819 153 -37.5171 154 -37.7589 155 -37.6585 156 -38.4102 157 -38.2187 158 -37.2914 159 -37.4160 160 -36.9685 161 -37.2965 162 -37.3415 163 -37.4343 164 -37.5847 165 -37.4492 166 -38.2984 167 -38.1261 168 -37.2496 169 -37.7280 170 -37.4189 171 -37.4465 172 -37.6309 173 -37.7327 174 -38.0433 175 -37.8673 176 -38.1802 177 -38.2699 178 -37.2775 179 -37.6884 180 -37.3842 181 -37.2112 182 -37.8944 183 -38.1258 184 -38.1983 185 -37.7553 186 -38.3420 187 -38.3778 188 -37.7149 189 -37.7553 190 -37.6094 191 -37.8271 192 -36.9075 193 -37.0674 194 -37.3481 195 -37.5957 196 -39.8483 197 -36.8300 E-fermi : -0.4059 XC(G=0): -7.3470 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0017 2.00000 2 -22.6734 2.00000 3 -22.6611 2.00000 4 -22.6259 2.00000 5 -22.6076 2.00000 6 -22.5764 2.00000 7 -22.5754 2.00000 8 -22.5421 2.00000 9 -22.4763 2.00000 10 -22.4485 2.00000 11 -22.4038 2.00000 12 -22.4014 2.00000 13 -22.3532 2.00000 14 -22.2857 2.00000 15 -22.2290 2.00000 16 -22.1020 2.00000 17 -22.0869 2.00000 18 -21.9850 2.00000 19 -21.9361 2.00000 20 -21.8991 2.00000 21 -21.8846 2.00000 22 -21.8714 2.00000 23 -21.8001 2.00000 24 -21.7442 2.00000 25 -21.4923 2.00000 26 -20.2845 2.00000 27 -19.9503 2.00000 28 -19.8866 2.00000 29 -19.8825 2.00000 30 -19.7765 2.00000 31 -19.7366 2.00000 32 -19.7349 2.00000 33 -19.6936 2.00000 34 -19.6499 2.00000 35 -19.3862 2.00000 36 -18.1697 2.00000 37 -18.1021 2.00000 38 -17.9782 2.00000 39 -17.9316 2.00000 40 -17.7519 2.00000 41 -17.2886 2.00000 42 -17.1339 2.00000 43 -17.1182 2.00000 44 -16.9815 2.00000 45 -16.9075 2.00000 46 -16.8482 2.00000 47 -16.7673 2.00000 48 -16.6903 2.00000 49 -16.5933 2.00000 50 -16.4158 2.00000 51 -16.0270 2.00000 52 -15.9565 2.00000 53 -15.8614 2.00000 54 -15.7555 2.00000 55 -15.6238 2.00000 56 -15.3667 2.00000 57 -15.2820 2.00000 58 -15.2519 2.00000 59 -15.0686 2.00000 60 -15.0093 2.00000 61 -14.9937 2.00000 62 -14.7870 2.00000 63 -14.7577 2.00000 64 -14.7249 2.00000 65 -14.4253 2.00000 66 -14.3428 2.00000 67 -14.2910 2.00000 68 -14.2223 2.00000 69 -14.1999 2.00000 70 -14.1791 2.00000 71 -14.0892 2.00000 72 -14.0299 2.00000 73 -13.9907 2.00000 74 -13.9743 2.00000 75 -13.9299 2.00000 76 -13.8714 2.00000 77 -13.7159 2.00000 78 -13.6564 2.00000 79 -13.4940 2.00000 80 -13.3905 2.00000 81 -13.0465 2.00000 82 -12.9230 2.00000 83 -12.8924 2.00000 84 -12.7866 2.00000 85 -12.6637 2.00000 86 -12.5661 2.00000 87 -12.5493 2.00000 88 -12.5103 2.00000 89 -12.4494 2.00000 90 -12.2893 2.00000 91 -12.1758 2.00000 92 -12.0077 2.00000 93 -11.9670 2.00000 94 -11.7464 2.00000 95 -11.7009 2.00000 96 -11.6238 2.00000 97 -11.4689 2.00000 98 -11.4540 2.00000 99 -11.3308 2.00000 100 -11.2077 2.00000 101 -11.1699 2.00000 102 -11.0735 2.00000 103 -11.0461 2.00000 104 -10.9956 2.00000 105 -10.9775 2.00000 106 -10.9004 2.00000 107 -10.8354 2.00000 108 -10.6941 2.00000 109 -10.6539 2.00000 110 -10.5724 2.00000 111 -10.5514 2.00000 112 -10.5315 2.00000 113 -10.4219 2.00000 114 -10.3791 2.00000 115 -10.3387 2.00000 116 -10.2752 2.00000 117 -10.2682 2.00000 118 -10.2052 2.00000 119 -10.1890 2.00000 120 -10.1057 2.00000 121 -10.0611 2.00000 122 -10.0065 2.00000 123 -9.9226 2.00000 124 -9.8037 2.00000 125 -9.7124 2.00000 126 -9.5749 2.00000 127 -9.4757 2.00000 128 -9.4201 2.00000 129 -9.3297 2.00000 130 -9.2194 2.00000 131 -9.1764 2.00000 132 -9.1183 2.00000 133 -9.0984 2.00000 134 -9.0461 2.00000 135 -8.9520 2.00000 136 -8.8655 2.00000 137 -8.8200 2.00000 138 -8.8028 2.00000 139 -8.7889 2.00000 140 -8.7118 2.00000 141 -8.6999 2.00000 142 -8.4668 2.00000 143 -8.4020 2.00000 144 -8.3543 2.00000 145 -8.2858 2.00000 146 -8.1458 2.00000 147 -8.1074 2.00000 148 -8.0791 2.00000 149 -8.0164 2.00000 150 -7.9028 2.00000 151 -7.8663 2.00000 152 -7.8458 2.00000 153 -7.7975 2.00000 154 -7.7813 2.00000 155 -7.7110 2.00000 156 -7.6700 2.00000 157 -7.6254 2.00000 158 -7.5745 2.00000 159 -7.5295 2.00000 160 -7.4246 2.00000 161 -7.3937 2.00000 162 -7.3471 2.00000 163 -7.3013 2.00000 164 -7.2183 2.00000 165 -7.1945 2.00000 166 -7.1596 2.00000 167 -7.1422 2.00000 168 -7.1252 2.00000 169 -7.1189 2.00000 170 -7.1049 2.00000 171 -7.0558 2.00000 172 -7.0324 2.00000 173 -7.0213 2.00000 174 -7.0040 2.00000 175 -6.9630 2.00000 176 -6.9360 2.00000 177 -6.9121 2.00000 178 -6.8877 2.00000 179 -6.8548 2.00000 180 -6.8228 2.00000 181 -6.8154 2.00000 182 -6.7963 2.00000 183 -6.7487 2.00000 184 -6.7407 2.00000 185 -6.6919 2.00000 186 -6.6869 2.00000 187 -6.6611 2.00000 188 -6.6398 2.00000 189 -6.5912 2.00000 190 -6.5721 2.00000 191 -6.5248 2.00000 192 -6.4799 2.00000 193 -6.4617 2.00000 194 -6.4422 2.00000 195 -6.3975 2.00000 196 -6.3835 2.00000 197 -6.3791 2.00000 198 -6.3570 2.00000 199 -6.3364 2.00000 200 -6.2940 2.00000 201 -6.2696 2.00000 202 -6.2260 2.00000 203 -6.1965 2.00000 204 -6.1807 2.00000 205 -6.1463 2.00000 206 -6.1253 2.00000 207 -6.1065 2.00000 208 -6.1010 2.00000 209 -6.0520 2.00000 210 -6.0242 2.00000 211 -6.0044 2.00000 212 -5.9953 2.00000 213 -5.9519 2.00000 214 -5.9444 2.00000 215 -5.9177 2.00000 216 -5.9086 2.00000 217 -5.8914 2.00000 218 -5.8703 2.00000 219 -5.8508 2.00000 220 -5.8296 2.00000 221 -5.7995 2.00000 222 -5.7708 2.00000 223 -5.7551 2.00000 224 -5.7128 2.00000 225 -5.6899 2.00000 226 -5.6834 2.00000 227 -5.6382 2.00000 228 -5.6188 2.00000 229 -5.5778 2.00000 230 -5.5515 2.00000 231 -5.5322 2.00000 232 -5.5206 2.00000 233 -5.5169 2.00000 234 -5.4618 2.00000 235 -5.4500 2.00000 236 -5.4022 2.00000 237 -5.3809 2.00000 238 -5.3587 2.00000 239 -5.3302 2.00000 240 -5.3084 2.00000 241 -5.2856 2.00000 242 -5.2564 2.00000 243 -5.2427 2.00000 244 -5.2073 2.00000 245 -5.1954 2.00000 246 -5.1791 2.00000 247 -5.1174 2.00000 248 -5.1051 2.00000 249 -5.0915 2.00000 250 -5.0801 2.00000 251 -5.0571 2.00000 252 -5.0107 2.00000 253 -4.9813 2.00000 254 -4.9632 2.00000 255 -4.9408 2.00000 256 -4.9196 2.00000 257 -4.8542 2.00000 258 -4.8428 2.00000 259 -4.8161 2.00000 260 -4.7824 2.00000 261 -4.7681 2.00000 262 -4.7385 2.00000 263 -4.6961 2.00000 264 -4.6437 2.00000 265 -4.6317 2.00000 266 -4.5629 2.00000 267 -4.4903 2.00000 268 -4.3973 2.00000 269 -4.3477 2.00000 270 -4.3175 2.00000 271 -4.2958 2.00000 272 -4.1479 2.00000 273 -4.1423 2.00000 274 -4.1137 2.00000 275 -4.0819 2.00000 276 -3.9920 2.00000 277 -3.9915 2.00000 278 -3.8672 2.00000 279 -3.8123 2.00000 280 -3.7161 2.00000 281 -3.6051 2.00000 282 -3.5614 2.00000 283 -3.4536 2.00000 284 -3.4453 2.00000 285 -3.4269 2.00000 286 -3.4113 2.00000 287 -3.2761 2.00000 288 -3.1396 2.00000 289 -3.0583 2.00000 290 -2.9879 2.00000 291 -2.9375 2.00000 292 -2.9119 2.00000 293 -2.8717 2.00000 294 -2.8692 2.00000 295 -2.8499 2.00000 296 -2.8124 2.00000 297 -2.7849 2.00000 298 -2.7538 2.00000 299 -2.7424 2.00000 300 -2.6837 2.00000 301 -2.6380 2.00000 302 -2.6306 2.00000 303 -2.6021 2.00000 304 -2.5639 2.00000 305 -2.5153 2.00000 306 -2.4957 2.00000 307 -2.4761 2.00000 308 -2.3947 2.00000 309 -2.3800 2.00000 310 -2.3764 2.00000 311 -2.3576 2.00000 312 -2.3243 2.00000 313 -2.3053 2.00000 314 -2.2942 2.00000 315 -2.2367 2.00000 316 -2.2206 2.00000 317 -2.1910 2.00000 318 -2.0778 2.00000 319 -1.9900 2.00000 320 -1.9398 2.00000 321 -1.8974 2.00000 322 -1.8658 2.00000 323 -1.8530 2.00000 324 -1.8197 2.00000 325 -1.8080 2.00000 326 -1.7928 2.00000 327 -1.7781 2.00000 328 -1.7482 2.00000 329 -1.6923 2.00000 330 -1.6474 2.00000 331 -1.6402 2.00000 332 -1.5659 2.00000 333 -1.5556 2.00000 334 -1.5098 2.00000 335 -1.5045 2.00000 336 -1.4712 2.00000 337 -1.4580 2.00000 338 -1.4139 2.00000 339 -1.3954 2.00000 340 -1.3211 2.00000 341 -1.2105 2.00000 342 -0.8974 2.00279 343 -0.7284 2.04498 344 -0.6458 2.07071 345 -0.5623 1.97064 346 -0.5434 1.91088 347 0.4824 -0.00000 348 0.5886 -0.00000 349 0.7873 -0.00000 350 0.8444 -0.00000 351 1.0199 -0.00000 352 1.1457 -0.00000 353 1.6005 -0.00000 354 1.6229 -0.00000 355 1.7719 -0.00000 356 1.7944 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along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.131 -4.361 -0.451 -0.034 -0.315 -0.105 -0.004 -0.070 -4.361 2.235 0.285 0.054 0.241 0.067 0.003 0.046 -0.451 0.285 1.887 -0.199 0.247 0.204 -0.039 0.035 -0.034 0.054 -0.199 1.401 0.209 -0.039 0.119 0.027 -0.315 0.241 0.247 0.209 1.524 0.035 0.027 0.130 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003 -0.070 0.046 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3810.76439 115.19609 -2886.76373 -169.04725 2274.13603 1137.31072 Hartree 6020.69136 9686.31871 6569.65050 -301.25563 1164.56325 216.71156 E(xc) -2772.64320 -2774.40341 -2771.93456 1.03502 5.80269 4.92940 Local -10843.66157-18523.96288-12367.53675 497.85849 -3367.21028 -1273.84501 n-local -1259.79210 -1258.74856 -1258.07340 -8.22796 0.13478 -5.23578 augment 137.11491 139.34004 140.84361 -0.37304 2.27771 0.24941 Kinetic 11613.01260 11703.88475 11659.04063 -17.96174 -81.45525 -75.73947 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2280062 -16.5608853 -18.9593175 2.0278859 -1.7510716 4.3808298 in kB -13.1923849 -10.8007468 -12.3649662 1.3225550 -1.1420211 2.8571077 external PRESSURE = -12.1193660 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.492E+02 -.131E+02 -.774E+02 0.527E+02 0.142E+02 0.797E+02 -.352E+01 -.114E+01 -.228E+01 0.194E-03 -.193E-03 0.727E-03 -.562E+02 0.706E+02 -.963E+02 0.567E+02 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12.99568 5.75893 0.009808 0.002551 0.013896 4.02301 2.71280 3.05221 -0.003058 0.006549 0.022537 2.83939 3.45527 0.98057 -0.014285 0.013898 0.008109 5.86849 1.53277 12.12434 0.002751 -0.004348 -0.004433 7.06903 0.85885 0.62499 0.010345 -0.009528 0.000050 11.29790 6.62117 10.40000 -0.007897 -0.006889 -0.002131 3.74962 2.86805 12.28174 -0.012594 0.001670 -0.006605 ----------------------------------------------------------------------------------- total drift: -0.017526 -0.053814 0.044772 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6247277001 eV energy without entropy= -1428.6738552937 energy(sigma->0) = -1428.64110356 d Force = 0.3921827E-04[ 0.293E-05, 0.755E-04] d Energy = 0.3779557E-04 0.142E-05 d Force = 0.7888383E+00[ 0.789E+00, 0.789E+00] d Ewald = 0.7888381E+00 0.240E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1081838E-03 (-0.1210432E-01) number of electron 692.0000078 magnetization augmentation part 29.5097014 magnetization free energy = -0.142862484071E+04 energy without entropy= -0.142867394468E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 2) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.2146993E-03 (-0.2604357E-03) number of electron 692.0000078 magnetization augmentation part 29.5096873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9327 0.9327 free energy = -0.142862505541E+04 energy without entropy= -0.142867415805E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 3) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.1427779E-04 (-0.5584418E-05) number of electron 692.0000078 magnetization augmentation part 29.5096924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5080 0.9914 2.0247 free energy = -0.142862504113E+04 energy without entropy= -0.142867412921E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 4) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.1013963E-05 (-0.2758878E-05) number of electron 692.0000078 magnetization augmentation part 29.5096924 magnetization free energy = -0.142862504012E+04 energy without entropy= -0.142867410229E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1522 2 -55.2429 3 -55.2603 4 -57.1722 5 -55.1076 6 -55.3111 7 -55.3265 8 -55.2110 9 -57.2498 10 -57.2721 11 -55.3613 12 -54.4441 13 -54.3257 14 -55.8753 15 -54.3772 16 -54.4948 17 -55.6872 18 -54.2636 19 -54.3662 20 -55.4093 21 -54.4200 22 -54.2579 23 -57.4289 24 -55.5405 25 -55.5380 26 -57.4728 27 -55.4417 28 -55.5468 29 -55.5114 30 -55.3596 31 -57.4067 32 -57.4560 33 -55.3282 34 -54.1330 35 -54.0836 36 -55.4455 37 -53.8929 38 -54.1558 39 -55.5850 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-75.75660 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1450331 -16.5139445 -18.9548100 2.0217244 -1.7240410 4.3973857 in kB -13.1382712 -10.7701327 -12.3620265 1.3185366 -1.1243922 2.8679053 external PRESSURE = -12.0901435 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.76612 7.21194 -0.007666 -0.007118 -0.001123 3.16301 8.49035 8.97635 -0.006559 0.002183 0.000090 5.11791 9.75627 9.07401 -0.011420 -0.005916 -0.002095 3.05574 10.78088 10.05251 0.000964 -0.003458 -0.003933 1.69154 10.93631 9.78269 0.001842 -0.001511 -0.001382 1.02381 12.10657 10.13520 -0.002480 -0.003759 0.000915 1.72859 13.18526 10.67708 -0.005656 0.003212 -0.000354 3.05854 12.98696 11.06378 -0.007025 -0.002623 -0.001701 3.71464 11.78944 10.77795 0.001142 -0.008992 -0.005243 1.50368 3.63608 10.08598 0.031234 0.002189 0.013265 0.10043 3.06764 10.24802 0.000526 -0.031467 -0.021672 12.57304 3.59694 9.26324 0.001783 0.012992 -0.012100 12.96858 4.30865 8.18176 0.009516 0.002127 0.001502 0.90687 4.52798 7.89805 -0.012434 0.001359 -0.009724 1.86593 4.17966 8.78584 -0.021382 -0.007550 -0.007359 11.08566 5.88118 7.97454 0.005509 0.006971 -0.014031 10.87355 7.00268 7.05417 -0.004493 0.002060 -0.007072 11.51402 6.71154 5.84052 0.000965 0.002752 0.002146 12.29955 5.46605 6.02930 -0.004557 -0.000495 0.014867 11.38708 7.53212 4.72206 -0.006771 0.002818 0.008728 10.63034 8.68039 4.93422 -0.002536 -0.004415 0.004154 10.10848 9.01674 6.18557 0.005701 -0.007005 -0.002096 10.18793 8.18545 7.29063 0.011404 -0.010380 -0.003436 9.33034 10.26332 6.05772 -0.006010 0.003628 0.001357 10.09704 9.66162 3.95302 -0.002826 0.004538 0.001260 8.61333 11.69121 4.17119 -0.011306 0.000511 -0.009250 7.82378 11.57937 3.02261 -0.007244 0.007766 -0.004555 7.03464 12.65179 2.60514 0.002403 0.004023 0.004124 7.03742 0.36926 3.35074 0.000669 -0.004144 -0.003903 7.87059 0.49373 4.46872 -0.013989 -0.000182 -0.018850 8.65872 12.90226 4.87366 -0.002331 0.010583 0.004484 5.58963 1.72922 1.95219 0.010143 -0.009716 -0.004821 4.40456 2.46138 2.06251 -0.008844 0.005912 -0.007669 3.75676 2.87050 0.90001 0.002855 -0.005517 -0.002479 4.27249 2.54521 13.17983 -0.000940 0.004902 -0.002387 5.45549 1.81146 13.09387 -0.007388 -0.001771 0.006651 6.13335 1.41010 0.70631 -0.002206 -0.004897 -0.017068 12.07611 6.87515 11.01721 -0.001656 0.009527 -0.004240 3.38530 8.50184 1.85777 0.004991 0.002870 0.013274 6.18654 2.14720 8.89129 -0.002482 0.000103 -0.005253 8.41308 7.44604 12.40723 0.000970 -0.002409 -0.000331 13.37938 13.01917 4.43416 0.004564 0.002349 0.000598 12.27918 1.05482 10.94476 0.006083 0.008736 -0.001027 6.72317 5.62792 4.92395 -0.001503 0.010990 0.000617 3.76206 9.65961 9.51259 -0.010901 0.001673 -0.001494 12.04908 5.04155 7.37913 0.005603 -0.016415 0.011273 9.30456 10.57301 4.69426 0.011509 -0.014689 -0.001429 3.79466 11.10446 6.74144 -0.010399 -0.003854 0.009086 12.18866 4.86139 12.17876 -0.001167 -0.010780 0.006523 12.54457 8.97719 10.13984 -0.003119 0.009747 -0.011434 3.07948 6.25574 2.47328 0.001745 0.003787 -0.001835 3.31948 10.49666 0.61747 0.002613 -0.003340 -0.003425 12.26164 11.48039 12.74245 0.010460 0.002368 -0.008361 7.74765 1.04209 10.25648 0.000389 0.002463 0.006901 4.81349 3.82664 8.01550 0.001211 0.004675 -0.000523 9.75801 5.74403 13.33798 0.004389 0.004777 0.002556 6.50788 8.43035 11.42972 0.010133 0.000136 -0.004766 10.92183 2.77474 2.58900 0.003982 -0.002211 0.008542 11.93010 11.29544 5.08826 0.001748 0.000306 -0.000527 1.50693 1.26401 4.61767 0.001014 -0.000297 0.008290 10.34799 13.31181 10.35183 -0.003571 0.003102 0.004489 2.27676 3.69898 11.04898 -0.013589 -0.006342 -0.016510 1.22985 1.00439 10.88331 -0.002952 0.002665 -0.000972 4.71264 4.42481 5.14127 -0.009698 -0.007357 -0.001335 8.17888 7.44508 4.90167 -0.002416 -0.003102 0.003215 2.02697 8.08610 9.19569 -0.000081 -0.003762 -0.001502 5.92782 10.59976 9.41071 0.009144 0.005885 -0.000464 6.21394 1.44304 3.15262 0.012902 0.013383 0.027933 10.53965 5.68111 9.05794 -0.012818 -0.005918 0.019583 13.04382 4.89706 5.25050 0.005616 -0.006041 -0.007522 8.77397 10.88265 6.96153 0.004971 -0.003222 -0.004789 10.24123 9.67884 2.74546 -0.002313 -0.002673 0.003576 1.36027 9.90963 11.98575 -0.000463 -0.007365 0.000600 1.03968 5.27068 0.48781 0.000886 0.006482 -0.000608 5.22108 10.36962 2.42737 0.002291 0.002223 0.006651 5.39176 11.62962 4.56171 0.001952 -0.000340 0.003489 2.21856 9.22909 6.21645 -0.004654 -0.000913 0.005236 2.06056 7.95738 4.08546 -0.002887 0.001078 -0.001839 6.50595 11.57762 6.73197 0.000686 0.004327 0.004532 7.52375 0.09080 7.76166 0.008039 0.001539 0.000433 3.61083 1.72063 8.54969 -0.003969 0.009943 0.004180 2.58615 13.15261 7.52771 0.001605 0.000268 0.002181 5.38938 6.20227 9.72173 0.012104 -0.006768 -0.000067 8.92480 3.29647 11.92780 -0.008663 0.005525 0.001834 10.27527 7.69575 0.78055 -0.002817 -0.000495 0.004876 12.01642 9.43340 0.87899 -0.002037 0.003080 -0.002170 10.17858 11.48614 11.10996 0.008716 -0.001495 -0.004141 8.44494 9.73748 10.97624 -0.001033 0.000373 -0.009289 1.24758 11.84307 0.14789 0.009499 0.002076 -0.002290 1.80510 12.53605 2.46966 0.007874 -0.001812 -0.002277 11.06968 13.07075 3.28254 -0.001120 0.004941 0.000731 10.51439 12.28009 1.00926 0.005675 0.004973 -0.002781 1.47918 1.82998 7.65049 0.002999 -0.003213 -0.002313 10.91472 12.23224 7.74686 -0.001147 -0.001729 -0.003300 9.80337 1.10890 11.98112 -0.001764 0.001133 -0.005066 9.15249 1.89196 0.68221 -0.000939 0.000016 -0.004822 13.27412 2.67551 1.62558 0.002619 -0.000455 -0.001810 0.48010 1.85123 12.93600 0.010630 -0.002624 -0.001160 8.93960 4.07775 1.17805 -0.002355 -0.000484 0.002975 7.04076 5.25796 2.24985 -0.014877 0.003076 -0.007580 8.51981 4.13239 6.12742 -0.005042 0.001796 0.011602 10.40782 2.90181 5.04689 0.003293 -0.001938 0.003747 7.25887 9.10236 7.24845 -0.003716 -0.000581 -0.001713 3.14500 6.14825 7.19434 0.005209 -0.001157 -0.003374 1.11537 10.13600 9.32557 -0.000631 -0.002041 -0.002137 13.42529 12.13240 9.97257 0.003401 -0.003113 0.002297 3.58885 0.31793 11.57887 -0.002798 -0.005029 -0.000212 4.75469 11.66969 11.06901 -0.001091 -0.002344 -0.001736 13.24575 3.36815 11.25880 -0.003957 0.009255 0.016566 11.51666 3.43237 9.47047 -0.005345 0.001801 0.007251 1.17643 5.00533 6.95533 0.000465 -0.004665 0.003978 2.91822 4.39103 8.60164 0.010372 -0.003358 -0.003413 11.81739 7.27638 3.75306 -0.004196 0.004793 0.003809 9.73663 8.43455 8.25140 0.003568 -0.003514 0.003001 7.80125 10.64019 2.47099 0.000590 -0.008857 -0.003029 6.38317 12.53639 1.73974 0.009151 0.004627 0.009721 7.85536 1.43060 5.02179 0.000736 0.002217 -0.000085 9.28385 12.99530 5.75893 0.007164 0.003050 0.011334 4.02344 2.71325 3.05272 -0.002057 0.005814 0.016321 2.83968 3.45532 0.98112 -0.012420 0.012459 0.006739 5.86790 1.53232 12.12412 0.001778 -0.003638 -0.001861 7.06864 0.85873 0.62456 0.010603 -0.009457 0.001372 11.29789 6.62077 10.40024 -0.003696 -0.005125 0.000530 3.74903 2.86794 12.28183 -0.008603 -0.000954 0.002436 ----------------------------------------------------------------------------------- total drift: -0.018139 -0.046045 0.039220 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6250401159 eV energy without entropy= -1428.6741022917 energy(sigma->0) = -1428.64139417 d Force = 0.2897812E-03[ 0.197E-03, 0.383E-03] d Energy = 0.3124157E-03-0.226E-04 d Force =-0.1337989E+01[-0.134E+01,-0.134E+01] d Ewald =-0.1337989E+01-0.747E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000312 1 .order -0.000290 -0.000383 -0.000197 (g-gl).g = 0.196E-02 g.g = 0.176E-02 gl.gl = 0.160E-02 g(Force) = 0.176E-02 g(Stress)= 0.000E+00 ortho =-0.208E-04 gamma = 1.22646 trial = 0.22065 opt step = 0.45421 (harmonic = 0.45421) maximal distance =0.00250147 next E = -1428.625122 (d E = -0.00039) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4104607E-04 (-0.1352613E-01) number of electron 692.0000080 magnetization augmentation part 29.5100868 magnetization free energy = -0.142862500008E+04 energy without entropy= -0.142867403857E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 2) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.2338534E-03 (-0.2849740E-03) number of electron 692.0000080 magnetization augmentation part 29.5100326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9700 0.9700 free energy = -0.142862523394E+04 energy without entropy= -0.142867426446E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1404312E-04 (-0.6428675E-05) number of electron 692.0000080 magnetization augmentation part 29.5100168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5184 0.9811 2.0556 free energy = -0.142862521989E+04 energy without entropy= -0.142867423645E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 4) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.3441819E-06 (-0.2989581E-05) number of electron 692.0000080 magnetization augmentation part 29.5100168 magnetization free energy = -0.142862522024E+04 energy without entropy= -0.142867420442E+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 -57.1520 2 -55.2432 3 -55.2608 4 -57.1719 5 -55.1082 6 -55.3116 7 -55.3268 8 -55.2113 9 -57.2504 10 -57.2727 11 -55.3619 12 -54.4446 13 -54.3260 14 -55.8759 15 -54.3775 16 -54.4948 17 -55.6872 18 -54.2635 19 -54.3661 20 -55.4092 21 -54.4200 22 -54.2577 23 -57.4285 24 -55.5400 25 -55.5375 26 -57.4725 27 -55.4414 28 -55.5465 29 -55.5110 30 -55.3594 31 -57.4064 32 -57.4561 33 -55.3277 34 -54.1330 35 -54.0835 36 -55.4455 37 -53.8923 38 -54.1554 39 -55.5853 40 -54.1510 41 -54.3208 42 -55.2692 43 -54.2806 44 -54.1411 45 -57.3187 46 -55.3453 47 -55.4280 48 -57.3131 49 -55.2950 50 -55.4974 51 -55.2662 52 -55.2126 53 -56.9544 54 -57.5121 55 -55.3827 56 -54.2136 57 -54.3037 58 -55.7115 59 -54.1861 60 -54.2844 61 -55.9931 62 -54.3999 63 -54.5725 64 -55.4186 65 -54.6767 66 -54.5168 67 -57.2345 68 -55.4060 69 -55.4045 70 -57.2947 71 -55.2433 72 -55.3471 73 -55.3955 74 -55.3269 75 -57.3341 76 -57.1798 77 -55.3217 78 -54.1843 79 -54.2377 80 -55.7627 81 -54.1509 82 -54.2011 83 -56.4632 84 -55.0497 85 -55.0445 86 -56.0570 87 -55.1953 88 -54.6330 89 -57.8838 90 -55.6153 91 -55.6197 92 -57.7315 93 -55.4279 94 -55.4558 95 -55.4357 96 -55.4154 97 -57.3593 98 -57.3085 99 -55.4610 100 -54.5564 101 -54.4462 102 -55.8815 103 -54.3288 104 -54.5326 105 -55.4809 106 -53.8064 107 -53.8678 108 -53.6691 109 -53.9949 110 -54.0630 111 -70.2730 112 -70.6318 113 -70.9109 114 -70.8781 115 -70.7019 116 -70.5786 117 -70.6069 118 -70.7014 119 -71.2008 120 -70.8102 121 -77.2658 122 -75.8432 123 -75.8174 124 -75.9503 125 -76.0074 126 -76.8714 127 -76.1008 128 -76.1929 129 -76.1464 130 -76.1582 131 -77.3053 132 -76.0994 133 -75.9484 134 -75.5361 135 -75.7626 136 -77.1978 137 -75.8628 138 -76.0294 139 -76.0170 140 -75.8876 141 -77.1511 142 -76.7037 143 -76.4552 144 -76.0730 145 -76.0010 146 -37.9602 147 -38.1177 148 -37.6290 149 -37.6373 150 -37.7626 151 -37.7718 152 -37.4826 153 -37.5176 154 -37.7602 155 -37.6601 156 -38.4093 157 -38.2166 158 -37.2905 159 -37.4162 160 -36.9697 161 -37.2953 162 -37.3414 163 -37.4325 164 -37.5881 165 -37.4512 166 -38.2993 167 -38.1292 168 -37.2500 169 -37.7269 170 -37.4191 171 -37.4492 172 -37.6340 173 -37.7332 174 -38.0436 175 -37.8707 176 -38.1809 177 -38.2704 178 -37.2782 179 -37.6894 180 -37.3864 181 -37.2105 182 -37.8920 183 -38.1243 184 -38.1927 185 -37.7561 186 -38.3373 187 -38.3733 188 -37.7161 189 -37.7602 190 -37.6134 191 -37.8261 192 -36.9045 193 -37.0635 194 -37.3469 195 -37.5931 196 -39.8440 197 -36.8234 E-fermi : -0.4051 XC(G=0): -7.3469 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9968 2.00000 2 -22.6717 2.00000 3 -22.6639 2.00000 4 -22.6267 2.00000 5 -22.6129 2.00000 6 -22.5774 2.00000 7 -22.5758 2.00000 8 -22.5431 2.00000 9 -22.4732 2.00000 10 -22.4494 2.00000 11 -22.4041 2.00000 12 -22.4014 2.00000 13 -22.3531 2.00000 14 -22.2931 2.00000 15 -22.2271 2.00000 16 -22.1030 2.00000 17 -22.0871 2.00000 18 -21.9861 2.00000 19 -21.9361 2.00000 20 -21.8980 2.00000 21 -21.8842 2.00000 22 -21.8691 2.00000 23 -21.7998 2.00000 24 -21.7420 2.00000 25 -21.4952 2.00000 26 -20.2825 2.00000 27 -19.9507 2.00000 28 -19.8884 2.00000 29 -19.8839 2.00000 30 -19.7770 2.00000 31 -19.7371 2.00000 32 -19.7361 2.00000 33 -19.6939 2.00000 34 -19.6500 2.00000 35 -19.3845 2.00000 36 -18.1709 2.00000 37 -18.1016 2.00000 38 -17.9783 2.00000 39 -17.9321 2.00000 40 -17.7521 2.00000 41 -17.2893 2.00000 42 -17.1346 2.00000 43 -17.1188 2.00000 44 -16.9825 2.00000 45 -16.9081 2.00000 46 -16.8489 2.00000 47 -16.7676 2.00000 48 -16.6906 2.00000 49 -16.5933 2.00000 50 -16.4154 2.00000 51 -16.0275 2.00000 52 -15.9573 2.00000 53 -15.8625 2.00000 54 -15.7559 2.00000 55 -15.6247 2.00000 56 -15.3660 2.00000 57 -15.2821 2.00000 58 -15.2506 2.00000 59 -15.0687 2.00000 60 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0.004474 0.003610 0.008773 4.02389 2.71372 3.05326 -0.001176 0.005166 0.009908 2.84000 3.45537 0.98171 -0.010627 0.011104 0.005331 5.86727 1.53185 12.12389 0.000677 -0.002867 0.000835 7.06822 0.85860 0.62410 0.010851 -0.009380 0.002675 11.29787 6.62035 10.40049 0.000800 -0.003247 0.003428 3.74841 2.86783 12.28193 -0.004435 -0.003671 0.012007 ----------------------------------------------------------------------------------- total drift: -0.013328 -0.043795 0.038154 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6252202383 eV energy without entropy= -1428.6742044249 energy(sigma->0) = -1428.64154830 d Force = 0.1297902E-03[ 0.513E-04, 0.208E-03] d Energy = 0.1801224E-03-0.503E-04 d Force =-0.1415505E+01[-0.142E+01,-0.142E+01] d Ewald =-0.1415505E+01 0.259E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2636368E-03 (-0.5680647E-02) number of electron 692.0000080 magnetization augmentation part 29.5096829 magnetization free energy = -0.142862548353E+04 energy without entropy= -0.142867450483E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1009826E-03 (-0.1266660E-03) number of electron 692.0000080 magnetization augmentation part 29.5098249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9281 0.9281 free energy = -0.142862558451E+04 energy without entropy= -0.142867462186E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 3) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.8249335E-05 (-0.3509059E-05) number of electron 692.0000080 magnetization augmentation part 29.5098249 magnetization free energy = -0.142862557626E+04 energy without entropy= -0.142867461150E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1524 2 -55.2440 3 -55.2615 4 -57.1709 5 -55.1085 6 -55.3122 7 -55.3272 8 -55.2118 9 -57.2504 10 -57.2723 11 -55.3613 12 -54.4442 13 -54.3258 14 -55.8759 15 -54.3770 16 -54.4939 17 -55.6873 18 -54.2639 19 -54.3665 20 -55.4093 21 -54.4202 22 -54.2578 23 -57.4290 24 -55.5397 25 -55.5371 26 -57.4725 27 -55.4409 28 -55.5461 29 -55.5104 30 -55.3590 31 -57.4061 32 -57.4558 33 -55.3275 34 -54.1332 35 -54.0839 36 -55.4452 37 -53.8919 38 -54.1551 39 -55.5854 40 -54.1507 41 -54.3205 42 -55.2691 43 -54.2808 44 -54.1410 45 -57.3190 46 -55.3454 47 -55.4281 48 -57.3131 49 -55.2951 50 -55.4977 51 -55.2665 52 -55.2129 53 -56.9544 54 -57.5112 55 -55.3829 56 -54.2143 57 -54.3041 58 -55.7120 59 -54.1859 60 -54.2840 61 -55.9931 62 -54.4009 63 -54.5733 64 -55.4193 65 -54.6768 66 -54.5163 67 -57.2348 68 -55.4056 69 -55.4042 70 -57.2948 71 -55.2431 72 -55.3469 73 -55.3957 74 -55.3269 75 -57.3349 76 -57.1786 77 -55.3219 78 -54.1849 79 -54.2382 80 -55.7628 81 -54.1507 82 -54.2007 83 -56.4643 84 -55.0480 85 -55.0439 86 -56.0572 87 -55.1958 88 -54.6332 89 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Hartree 6021.51804 9688.04845 6570.41612 -299.79074 1164.56906 216.66974 E(xc) -2772.66267 -2774.41938 -2771.94267 1.03796 5.80237 4.93264 Local -10844.67087-18527.22663-12369.93763 494.29412 -3367.33733 -1274.35488 n-local -1259.80323 -1258.76513 -1258.08091 -8.22508 0.14120 -5.24782 augment 137.11383 139.33798 140.84012 -0.37533 2.27713 0.24643 Kinetic 11613.26891 11704.03397 11658.96046 -18.06589 -81.42734 -75.80229 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0749312 -16.4817517 -18.9436262 2.0086597 -1.6730757 4.4587629 in kB -13.0925518 -10.7491371 -12.3547326 1.3100160 -1.0911534 2.9079344 external PRESSURE = -12.0654739 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 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----------------------------------------------------------------------------------- total drift: -0.018898 -0.045969 0.022830 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6255762642 eV energy without entropy= -1428.6746114971 energy(sigma->0) = -1428.64192134 d Force = 0.3425856E-03[ 0.220E-03, 0.465E-03] d Energy = 0.3560260E-03-0.134E-04 d Force =-0.6063319E+00[-0.607E+00,-0.606E+00] d Ewald =-0.6063319E+00-0.294E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000356 1 .order -0.000343 -0.000465 -0.000220 (g-gl).g = 0.843E-03 g.g = 0.164E-02 gl.gl = 0.176E-02 g(Force) = 0.164E-02 g(Stress)= 0.000E+00 ortho = 0.219E-03 gamma = 0.47866 trial = 0.26736 opt step = 0.50658 (harmonic = 0.50658) maximal distance =0.00151156 next E = -1428.625661 (d E = -0.00044) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.6949718E-05 (-0.4462824E-02) number of electron 692.0000081 magnetization augmentation part 29.5094588 magnetization free energy = -0.142862559146E+04 energy without entropy= -0.142867466376E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.7100655E-04 (-0.9359324E-04) number of electron 692.0000081 magnetization augmentation part 29.5096116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0093 1.0093 free energy = -0.142862566247E+04 energy without entropy= -0.142867475628E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 3) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.6167698E-05 (-0.2840298E-05) number of electron 692.0000081 magnetization augmentation part 29.5096116 magnetization free energy = -0.142862565630E+04 energy without entropy= -0.142867474977E+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 -57.1531 2 -55.2445 3 -55.2621 4 -57.1709 5 -55.1089 6 -55.3127 7 -55.3277 8 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0.002054 ----------------------------------------------------------------------------------- total drift: -0.021435 -0.046634 0.024970 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6256563021 eV energy without entropy= -1428.6747497728 energy(sigma->0) = -1428.64202079 d Force = 0.8464705E-04[-0.273E-04, 0.197E-03] d Energy = 0.8003791E-04 0.461E-05 d Force =-0.5429021E+00[-0.543E+00,-0.543E+00] d Ewald =-0.5429019E+00-0.196E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1329550E-03 (-0.4475989E-02) number of electron 692.0000082 magnetization augmentation part 29.5092641 magnetization free energy = -0.142862579542E+04 energy without entropy= -0.142867488388E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.7361786E-04 (-0.9302782E-04) number of electron 692.0000082 magnetization augmentation part 29.5094186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0177 1.0177 free energy = -0.142862586904E+04 energy without entropy= -0.142867497552E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 3) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.5031558E-05 (-0.2396142E-05) number of electron 692.0000082 magnetization augmentation part 29.5094186 magnetization free energy = -0.142862586401E+04 energy without entropy= -0.142867497797E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1535 2 -55.2444 3 -55.2620 4 -57.1716 5 -55.1087 6 -55.3126 7 -55.3277 8 -55.2119 9 -57.2500 10 -57.2718 11 -55.3602 12 -54.4433 13 -54.3251 14 -55.8751 15 -54.3761 16 -54.4927 17 -55.6867 18 -54.2641 19 -54.3670 20 -55.4095 21 -54.4206 22 -54.2577 23 -57.4296 24 -55.5394 25 -55.5367 26 -57.4729 27 -55.4400 28 -55.5457 29 -55.5098 30 -55.3580 31 -57.4056 32 -57.4552 33 -55.3276 34 -54.1336 35 -54.0842 36 -55.4449 37 -53.8918 38 -54.1554 39 -55.5855 40 -54.1507 41 -54.3207 42 -55.2694 43 -54.2812 44 -54.1412 45 -57.3195 46 -55.3455 47 -55.4282 48 -57.3132 49 -55.2956 50 -55.4981 51 -55.2670 52 -55.2134 53 -56.9544 54 -57.5106 55 -55.3830 56 -54.2145 57 -54.3045 58 -55.7125 59 -54.1861 60 -54.2843 61 -55.9929 62 -54.4013 63 -54.5739 64 -55.4195 65 -54.6775 66 -54.5163 67 -57.2350 68 -55.4044 69 -55.4031 70 -57.2946 71 -55.2424 72 -55.3461 73 -55.3951 74 -55.3258 75 -57.3348 76 -57.1790 77 -55.3218 78 -54.1847 79 -54.2380 80 -55.7627 81 -54.1507 82 -54.2007 83 -56.4646 84 -55.0476 85 -55.0434 86 -56.0568 87 -55.1965 88 -54.6341 89 -57.8839 90 -55.6148 91 -55.6192 92 -57.7306 93 -55.4264 94 -55.4541 95 -55.4345 96 -55.4149 97 -57.3606 98 -57.3060 99 -55.4605 100 -54.5562 101 -54.4451 102 -55.8792 103 -54.3275 104 -54.5333 105 -55.4797 106 -53.8077 107 -53.8684 108 -53.6695 109 -53.9955 110 -54.0643 111 -70.2726 112 -70.6283 113 -70.9133 114 -70.8774 115 -70.7029 116 -70.5750 117 -70.6111 118 -70.7022 119 -71.1997 120 -70.8103 121 -77.2677 122 -75.8456 123 -75.8147 124 -75.9516 125 -76.0075 126 -76.8736 127 -76.1022 128 -76.1926 129 -76.1459 130 -76.1576 131 -77.3084 132 -76.1002 133 -75.9479 134 -75.5380 135 -75.7675 136 -77.1981 137 -75.8641 138 -76.0274 139 -76.0183 140 -75.8848 141 -77.1486 142 -76.7041 143 -76.4533 144 -76.0772 145 -75.9959 146 -37.9628 147 -38.1210 148 -37.6294 149 -37.6405 150 -37.7578 151 -37.7701 152 -37.4819 153 -37.5184 154 -37.7577 155 -37.6573 156 -38.4152 157 -38.2206 158 -37.2914 159 -37.4176 160 -36.9682 161 -37.2947 162 -37.3407 163 -37.4338 164 -37.5828 165 -37.4492 166 -38.2971 167 -38.1244 168 -37.2508 169 -37.7287 170 -37.4175 171 -37.4442 172 -37.6333 173 -37.7304 174 -38.0397 175 -37.8639 176 -38.1820 177 -38.2735 178 -37.2785 179 -37.6905 180 -37.3834 181 -37.2110 182 -37.8811 183 -38.1211 184 -38.2008 185 -37.7476 186 -38.3386 187 -38.3738 188 -37.7131 189 -37.7592 190 -37.6088 191 -37.8261 192 -36.9009 193 -37.0618 194 -37.3440 195 -37.5913 196 -39.8431 197 -36.8285 E-fermi : -0.4057 XC(G=0): -7.3469 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9940 2.00000 2 -22.6747 2.00000 3 -22.6653 2.00000 4 -22.6265 2.00000 5 -22.6203 2.00000 6 -22.5753 2.00000 7 -22.5709 2.00000 8 -22.5438 2.00000 9 -22.4698 2.00000 10 -22.4502 2.00000 11 -22.4045 2.00000 12 -22.4017 2.00000 13 -22.3521 2.00000 14 -22.2959 2.00000 15 -22.2247 2.00000 16 -22.1028 2.00000 17 -22.0865 2.00000 18 -21.9865 2.00000 19 -21.9369 2.00000 20 -21.9000 2.00000 21 -21.8819 2.00000 22 -21.8687 2.00000 23 -21.8004 2.00000 24 -21.7394 2.00000 25 -21.5043 2.00000 26 -20.2811 2.00000 27 -19.9522 2.00000 28 -19.8880 2.00000 29 -19.8842 2.00000 30 -19.7774 2.00000 31 -19.7362 2.00000 32 -19.7337 2.00000 33 -19.6970 2.00000 34 -19.6513 2.00000 35 -19.3821 2.00000 36 -18.1707 2.00000 37 -18.1028 2.00000 38 -17.9780 2.00000 39 -17.9328 2.00000 40 -17.7545 2.00000 41 -17.2894 2.00000 42 -17.1352 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13.33700 0.001137 0.005590 -0.000371 6.51082 8.43159 11.42621 0.009769 0.003954 -0.007070 10.92119 2.77583 2.58806 0.006615 -0.003967 0.005476 11.93005 11.29534 5.08856 0.000519 -0.000744 -0.003337 1.50748 1.26331 4.61864 0.007106 0.003184 0.003527 10.34735 13.31221 10.35156 -0.004282 0.001659 0.000313 2.27867 3.69649 11.04717 0.015759 -0.001610 0.007899 1.22887 1.00364 10.88388 0.002679 -0.002561 0.000488 4.71267 4.42413 5.14108 0.003695 0.000670 -0.002226 8.17920 7.44452 4.90196 -0.003410 -0.006571 0.003896 2.02654 8.08437 9.19484 -0.005242 -0.004976 -0.000406 5.92673 10.59970 9.40875 -0.010448 -0.008519 -0.006242 6.21554 1.44396 3.15359 -0.002944 0.014245 -0.015075 10.53909 5.68028 9.05848 0.002699 0.002821 -0.009134 13.04293 4.89643 5.25009 -0.006888 0.000833 0.006875 8.77381 10.88250 6.96202 -0.004899 0.007752 0.005626 10.24028 9.67835 2.74618 -0.001935 -0.002746 0.005339 1.36065 9.90920 11.98620 -0.000749 -0.002571 -0.002377 1.03913 5.27132 0.48939 0.001776 -0.000602 0.003520 5.22207 10.37038 2.42847 0.003589 0.001458 -0.000633 5.39176 11.63060 4.56159 0.011613 0.008317 0.004721 2.21751 9.23125 6.21702 0.005042 0.000316 -0.006243 2.06023 7.95969 4.08629 -0.006902 -0.004310 -0.004103 6.50658 11.57820 6.73262 -0.000211 0.003961 0.004547 7.52446 0.09159 7.76162 0.005179 0.001724 0.001263 3.61084 1.72150 8.55003 0.004804 0.000890 -0.000744 2.58681 13.15317 7.52798 0.006831 0.000751 0.002110 5.39139 6.20265 9.71974 -0.001457 0.006599 -0.008329 8.92373 3.29687 11.92970 0.000207 0.001157 0.006978 10.27404 7.69648 0.78190 -0.002165 0.000107 0.004574 12.01591 9.43401 0.88101 0.000766 0.001863 0.000688 10.18210 11.48617 11.11024 0.005844 -0.004338 -0.004360 8.44760 9.73763 10.97451 0.001239 -0.000982 -0.006321 1.24826 11.84247 0.14887 0.006345 0.001477 -0.003490 1.80542 12.53524 2.46956 0.007767 -0.000031 0.002793 11.06934 13.07171 3.28233 0.009288 -0.000397 -0.009275 10.51476 12.28061 1.00962 0.006845 0.003896 -0.004192 1.47960 1.82938 7.65123 -0.001535 -0.006760 -0.002610 10.91364 12.23294 7.74592 0.011331 0.007522 0.000313 9.80231 1.10937 11.98024 -0.000742 0.003601 -0.003700 9.15148 1.89308 0.68021 -0.005822 0.001372 0.001291 13.27311 2.67666 1.62524 -0.000227 -0.003029 -0.004039 0.47964 1.85041 12.93724 -0.002326 -0.002902 -0.004740 8.93825 4.07774 1.17640 -0.004200 -0.000084 0.007783 7.03904 5.25744 2.24912 -0.006297 -0.002984 -0.001050 8.51980 4.13248 6.12678 -0.002931 0.000571 -0.003893 10.40787 2.90231 5.04433 -0.003030 0.002417 -0.000410 7.25789 9.10243 7.24760 0.003213 0.002386 -0.002224 3.14531 6.14691 7.19297 -0.003805 -0.006338 -0.002449 1.11445 10.13570 9.32420 0.001157 -0.000675 0.000018 13.42468 12.13185 9.97187 -0.001746 -0.004302 0.002263 3.58820 0.31733 11.57767 -0.003603 -0.007589 -0.000195 4.75395 11.66943 11.06765 0.002929 -0.004316 -0.001377 13.24745 3.36861 11.25963 0.004145 -0.004097 -0.018421 11.51726 3.43265 9.47224 0.004439 0.008065 -0.001439 1.17583 5.00545 6.95488 0.004413 -0.002966 -0.005268 2.91876 4.38905 8.59959 -0.014141 -0.007909 -0.001633 11.81641 7.27689 3.75327 -0.003492 0.003725 0.004047 9.73759 8.43460 8.25263 0.007114 -0.006073 -0.003304 7.80149 10.64041 2.47069 -0.002581 -0.000009 -0.000234 6.38370 12.53725 1.74020 0.002270 0.003572 0.000391 7.85609 1.42985 5.02210 -0.002751 0.003242 -0.004996 9.28485 12.99449 5.75931 -0.002210 0.005894 0.002155 4.02455 2.71464 3.05440 0.005247 0.001177 -0.005944 2.84004 3.45591 0.98281 -0.005892 0.007303 0.002839 5.86632 1.53103 12.12365 -0.003666 -0.000584 0.007924 7.06801 0.85803 0.62352 0.003318 -0.005209 -0.000201 11.29789 6.61959 10.40100 0.003701 -0.000002 0.004140 3.74725 2.86753 12.28251 -0.008695 0.000224 -0.000980 ----------------------------------------------------------------------------------- total drift: -0.023989 -0.045403 0.029759 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6258640111 eV energy without entropy= -1428.6749779688 energy(sigma->0) = -1428.64223533 d Force = 0.2078902E-03[ 0.154E-03, 0.262E-03] d Energy = 0.2077090E-03 0.181E-06 d Force =-0.3931701E+00[-0.393E+00,-0.393E+00] d Ewald =-0.3931702E+00 0.113E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000208 1 .order -0.000208 -0.000262 -0.000154 (g-gl).g = 0.207E-02 g.g = 0.163E-02 gl.gl = 0.164E-02 g(Force) = 0.163E-02 g(Stress)= 0.000E+00 ortho =-0.114E-03 gamma = 1.26337 trial = 0.17678 opt step = 0.42722 (harmonic = 0.42722) maximal distance =0.00174825 next E = -1428.625973 (d E = -0.00032) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4116564E-04 (-0.8993640E-02) number of electron 692.0000082 magnetization augmentation part 29.5089363 magnetization free energy = -0.142862582788E+04 energy without entropy= -0.142867492447E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1492715E-03 (-0.1876001E-03) number of electron 692.0000083 magnetization augmentation part 29.5091601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0033 1.0033 free energy = -0.142862597715E+04 energy without entropy= -0.142867510821E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 3) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.1028025E-04 (-0.4983342E-05) number of electron 692.0000082 magnetization augmentation part 29.5091764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4997 1.0103 1.9891 free energy = -0.142862596687E+04 energy without entropy= -0.142867510251E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 4) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2010638E-06 (-0.1961620E-05) number of electron 692.0000082 magnetization augmentation part 29.5091764 magnetization free energy = -0.142862596707E+04 energy without entropy= -0.142867511605E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1537 2 -55.2437 3 -55.2614 4 -57.1722 5 -55.1081 6 -55.3121 7 -55.3272 8 -55.2111 9 -57.2495 10 -57.2713 11 -55.3606 12 -54.4436 13 -54.3254 14 -55.8751 15 -54.3764 16 -54.4929 17 -55.6861 18 -54.2641 19 -54.3670 20 -55.4096 21 -54.4206 22 -54.2576 23 -57.4302 24 -55.5393 25 -55.5365 26 -57.4735 27 -55.4394 28 -55.5455 29 -55.5096 30 -55.3574 31 -57.4053 32 -57.4550 33 -55.3280 34 -54.1340 35 -54.0844 36 -55.4449 37 -53.8921 38 -54.1560 39 -55.5857 40 -54.1510 41 -54.3210 42 -55.2699 43 -54.2818 44 -54.1417 45 -57.3200 46 -55.3457 47 -55.4283 48 -57.3135 49 -55.2962 50 -55.4983 51 -55.2671 52 -55.2136 53 -56.9543 54 -57.5102 55 -55.3835 56 -54.2148 57 -54.3048 58 -55.7130 59 -54.1868 60 -54.2852 61 -55.9927 62 -54.4013 63 -54.5738 64 -55.4193 65 -54.6782 66 -54.5167 67 -57.2342 68 -55.4029 69 -55.4018 70 -57.2937 71 -55.2414 72 -55.3450 73 -55.3939 74 -55.3242 75 -57.3338 76 -57.1794 77 -55.3211 78 -54.1838 79 -54.2372 80 -55.7622 81 -54.1506 82 -54.2007 83 -56.4655 84 -55.0486 85 -55.0439 86 -56.0572 87 -55.1973 88 -54.6350 89 -57.8842 90 -55.6143 91 -55.6190 92 -57.7307 93 -55.4259 94 -55.4536 95 -55.4342 96 -55.4144 97 -57.3604 98 -57.3054 99 -55.4605 100 -54.5562 101 -54.4446 102 -55.8782 103 -54.3270 104 -54.5332 105 -55.4801 106 -53.8089 107 -53.8692 108 -53.6701 109 -53.9962 110 -54.0657 111 -70.2725 112 -70.6281 113 -70.9141 114 -70.8775 115 -70.7034 116 -70.5745 117 -70.6104 118 -70.7015 119 -71.1989 120 -70.8104 121 -77.2665 122 -75.8466 123 -75.8178 124 -75.9502 125 -76.0073 126 -76.8728 127 -76.1021 128 -76.1928 129 -76.1454 130 -76.1573 131 -77.3104 132 -76.1005 133 -75.9482 134 -75.5378 135 -75.7654 136 -77.1989 137 -75.8640 138 -76.0275 139 -76.0164 140 -75.8878 141 -77.1468 142 -76.7059 143 -76.4552 144 -76.0751 145 -75.9961 146 -37.9633 147 -38.1215 148 -37.6299 149 -37.6404 150 -37.7571 151 -37.7705 152 -37.4816 153 -37.5181 154 -37.7571 155 -37.6569 156 -38.4169 157 -38.2224 158 -37.2912 159 -37.4170 160 -36.9680 161 -37.2943 162 -37.3395 163 -37.4329 164 -37.5832 165 -37.4503 166 -38.2959 167 -38.1232 168 -37.2499 169 -37.7298 170 -37.4169 171 -37.4436 172 -37.6321 173 -37.7298 174 -38.0377 175 -37.8629 176 -38.1817 177 -38.2731 178 -37.2778 179 -37.6897 180 -37.3823 181 -37.2111 182 -37.8797 183 -38.1218 184 -38.2037 185 -37.7475 186 -38.3399 187 -38.3743 188 -37.7134 189 -37.7597 190 -37.6075 191 -37.8241 192 -36.8993 193 -37.0617 194 -37.3448 195 -37.5919 196 -39.8424 197 -36.8291 E-fermi : -0.4059 XC(G=0): -7.3469 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9975 2.00000 2 -22.6764 2.00000 3 -22.6638 2.00000 4 -22.6257 2.00000 5 -22.6237 2.00000 6 -22.5748 2.00000 7 -22.5682 2.00000 8 -22.5429 2.00000 9 -22.4743 2.00000 10 -22.4502 2.00000 11 -22.4053 2.00000 12 -22.4012 2.00000 13 -22.3523 2.00000 14 -22.2958 2.00000 15 -22.2267 2.00000 16 -22.1017 2.00000 17 -22.0857 2.00000 18 -21.9847 2.00000 19 -21.9373 2.00000 20 -21.8986 2.00000 21 -21.8839 2.00000 22 -21.8700 2.00000 23 -21.8002 2.00000 24 -21.7434 2.00000 25 -21.4970 2.00000 26 -20.2820 2.00000 27 -19.9525 2.00000 28 -19.8878 2.00000 29 -19.8835 2.00000 30 -19.7778 2.00000 31 -19.7362 2.00000 32 -19.7332 2.00000 33 -19.6975 2.00000 34 -19.6512 2.00000 35 -19.3816 2.00000 36 -18.1703 2.00000 37 -18.1034 2.00000 38 -17.9780 2.00000 39 -17.9322 2.00000 40 -17.7550 2.00000 41 -17.2892 2.00000 42 -17.1349 2.00000 43 -17.1185 2.00000 44 -16.9828 2.00000 45 -16.9074 2.00000 46 -16.8483 2.00000 47 -16.7672 2.00000 48 -16.6907 2.00000 49 -16.5932 2.00000 50 -16.4124 2.00000 51 -16.0267 2.00000 52 -15.9566 2.00000 53 -15.8621 2.00000 54 -15.7564 2.00000 55 -15.6245 2.00000 56 -15.3681 2.00000 57 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2.00000 107 -10.8365 2.00000 108 -10.6947 2.00000 109 -10.6540 2.00000 110 -10.5730 2.00000 111 -10.5508 2.00000 112 -10.5314 2.00000 113 -10.4223 2.00000 114 -10.3797 2.00000 115 -10.3371 2.00000 116 -10.2733 2.00000 117 -10.2683 2.00000 118 -10.2061 2.00000 119 -10.1877 2.00000 120 -10.1074 2.00000 121 -10.0585 2.00000 122 -10.0068 2.00000 123 -9.9213 2.00000 124 -9.8029 2.00000 125 -9.7126 2.00000 126 -9.5754 2.00000 127 -9.4757 2.00000 128 -9.4202 2.00000 129 -9.3296 2.00000 130 -9.2195 2.00000 131 -9.1763 2.00000 132 -9.1188 2.00000 133 -9.0985 2.00000 134 -9.0456 2.00000 135 -8.9508 2.00000 136 -8.8650 2.00000 137 -8.8200 2.00000 138 -8.8017 2.00000 139 -8.7892 2.00000 140 -8.7099 2.00000 141 -8.6986 2.00000 142 -8.4664 2.00000 143 -8.4023 2.00000 144 -8.3538 2.00000 145 -8.2862 2.00000 146 -8.1460 2.00000 147 -8.1079 2.00000 148 -8.0782 2.00000 149 -8.0168 2.00000 150 -7.9026 2.00000 151 -7.8663 2.00000 152 -7.8461 2.00000 153 -7.7994 2.00000 154 -7.7841 2.00000 155 -7.7122 2.00000 156 -7.6705 2.00000 157 -7.6265 2.00000 158 -7.5753 2.00000 159 -7.5309 2.00000 160 -7.4248 2.00000 161 -7.3935 2.00000 162 -7.3469 2.00000 163 -7.3009 2.00000 164 -7.2178 2.00000 165 -7.1949 2.00000 166 -7.1588 2.00000 167 -7.1422 2.00000 168 -7.1243 2.00000 169 -7.1199 2.00000 170 -7.1044 2.00000 171 -7.0554 2.00000 172 -7.0324 2.00000 173 -7.0215 2.00000 174 -7.0040 2.00000 175 -6.9635 2.00000 176 -6.9365 2.00000 177 -6.9120 2.00000 178 -6.8889 2.00000 179 -6.8551 2.00000 180 -6.8243 2.00000 181 -6.8158 2.00000 182 -6.7969 2.00000 183 -6.7494 2.00000 184 -6.7413 2.00000 185 -6.6913 2.00000 186 -6.6858 2.00000 187 -6.6613 2.00000 188 -6.6387 2.00000 189 -6.5909 2.00000 190 -6.5719 2.00000 191 -6.5241 2.00000 192 -6.4795 2.00000 193 -6.4615 2.00000 194 -6.4419 2.00000 195 -6.3976 2.00000 196 -6.3836 2.00000 197 -6.3789 2.00000 198 -6.3570 2.00000 199 -6.3363 2.00000 200 -6.2939 2.00000 201 -6.2694 2.00000 202 -6.2263 2.00000 203 -6.1959 2.00000 204 -6.1803 2.00000 205 -6.1456 2.00000 206 -6.1254 2.00000 207 -6.1059 2.00000 208 -6.1009 2.00000 209 -6.0522 2.00000 210 -6.0229 2.00000 211 -6.0039 2.00000 212 -5.9944 2.00000 213 -5.9515 2.00000 214 -5.9436 2.00000 215 -5.9176 2.00000 216 -5.9082 2.00000 217 -5.8912 2.00000 218 -5.8689 2.00000 219 -5.8511 2.00000 220 -5.8288 2.00000 221 -5.7988 2.00000 222 -5.7705 2.00000 223 -5.7548 2.00000 224 -5.7123 2.00000 225 -5.6885 2.00000 226 -5.6827 2.00000 227 -5.6376 2.00000 228 -5.6191 2.00000 229 -5.5778 2.00000 230 -5.5505 2.00000 231 -5.5327 2.00000 232 -5.5199 2.00000 233 -5.5161 2.00000 234 -5.4612 2.00000 235 -5.4497 2.00000 236 -5.4012 2.00000 237 -5.3811 2.00000 238 -5.3578 2.00000 239 -5.3297 2.00000 240 -5.3082 2.00000 241 -5.2855 2.00000 242 -5.2571 2.00000 243 -5.2411 2.00000 244 -5.2059 2.00000 245 -5.1926 2.00000 246 -5.1780 2.00000 247 -5.1181 2.00000 248 -5.1051 2.00000 249 -5.0911 2.00000 250 -5.0807 2.00000 251 -5.0579 2.00000 252 -5.0111 2.00000 253 -4.9806 2.00000 254 -4.9646 2.00000 255 -4.9409 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3811.52218 118.36753 -2884.32455 -165.55287 2273.97190 1138.03172 Hartree 6021.59749 9689.30783 6570.59950 -298.96465 1164.37692 216.65375 E(xc) -2772.65604 -2774.40780 -2771.92870 1.03975 5.80142 4.93340 Local -10844.05806-18530.07025-12370.77011 492.22406 -3366.82683 -1274.37797 n-local -1259.77130 -1258.74325 -1258.03379 -8.23537 0.14528 -5.23922 augment 137.11377 139.33420 140.83208 -0.37769 2.27805 0.24758 Kinetic 11613.34392 11703.97608 11658.76459 -18.09459 -81.38001 -75.80816 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1380268 -16.4212656 -19.0466022 2.0386389 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=-0.5569225E+00 0.426E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2254100E-03 (-0.5338817E-02) number of electron 692.0000083 magnetization augmentation part 29.5087504 magnetization free energy = -0.142862619228E+04 energy without entropy= -0.142867522987E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.9189731E-04 (-0.1150558E-03) 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0.67320 0.53310 5.12144 0.003996 0.002152 0.000768 0.61306 1.16985 7.68146 0.007118 0.001472 -0.002255 13.31424 0.96657 8.83080 0.002848 -0.007741 -0.010955 12.14841 0.20597 8.80577 0.000282 -0.001562 -0.007936 11.77946 12.89760 7.71563 -0.002632 -0.002496 -0.005995 11.45464 0.30953 10.10075 -0.001383 0.006255 0.012387 0.04611 1.49129 10.24542 -0.006807 -0.003349 0.004567 11.91805 1.47218 12.26098 0.007041 0.004477 -0.000838 10.56737 1.48445 12.65692 0.004558 -0.000572 -0.002568 10.19957 1.93177 0.38695 -0.000668 0.005630 0.000981 11.16919 2.39752 1.27650 0.002193 -0.001612 -0.007222 12.51537 2.35998 0.90586 0.008696 0.001650 -0.004108 12.89113 1.88973 13.18862 -0.000362 -0.001897 -0.004073 9.77639 3.38964 3.04448 -0.004592 0.004830 0.019270 8.81958 4.03714 2.25560 -0.008639 0.006669 -0.006889 7.76030 4.71830 2.86341 -0.005258 0.000304 0.001220 7.64391 4.75529 4.25186 0.002237 -0.002849 -0.005950 8.59678 4.09052 5.03723 -0.000873 0.000943 0.005862 9.65077 3.40829 4.44200 -0.001790 0.002945 0.014882 5.41152 5.37233 5.43135 -0.009723 0.004727 0.001914 5.13349 6.51282 6.38030 0.001275 -0.006676 -0.003125 6.24178 7.36820 6.37149 -0.000842 -0.002067 -0.000647 7.18651 6.88140 5.34289 -0.005511 0.004358 0.001487 6.38544 8.44918 7.23814 -0.004872 0.004328 0.004332 5.31579 8.65513 8.09788 -0.005985 0.004692 0.000768 4.16314 7.86779 8.05910 -0.005555 0.007459 0.001608 4.03986 6.76464 7.21038 -0.002016 -0.001470 -0.000914 3.16184 8.48884 8.97484 -0.005150 -0.003980 -0.005349 5.11615 9.75559 9.07197 -0.004960 -0.008959 -0.011064 3.05442 10.77960 10.05107 -0.002753 0.000137 -0.001805 1.69034 10.93535 9.78153 -0.005979 -0.000729 -0.001278 1.02261 12.10539 10.13486 -0.005354 0.000184 -0.001346 1.72684 13.18434 10.67698 0.008144 -0.009328 -0.000620 3.05699 12.98556 11.06274 0.001631 0.000580 0.000025 3.71343 11.78812 10.77630 -0.000695 0.003128 0.001428 1.50584 3.63375 10.08419 0.004024 -0.012689 0.009300 0.10149 3.06600 10.24769 0.005913 0.023972 0.005198 12.57376 3.59762 9.26381 0.007915 -0.009893 0.004768 12.96919 4.30846 8.18167 -0.015336 -0.008818 0.015089 0.90649 4.52695 7.89652 0.004731 -0.004360 0.005874 1.86604 4.17704 8.78313 0.005976 -0.003832 0.005461 11.08547 5.88057 7.97531 0.001500 -0.001876 -0.008776 10.87357 7.00218 7.05475 0.002564 -0.002577 0.003865 11.51383 6.71118 5.84105 0.000490 -0.007203 0.008358 12.29896 5.46496 6.02994 -0.006118 0.008478 -0.002053 11.38617 7.53219 4.72292 -0.000774 -0.004282 0.008655 10.62958 8.68024 4.93540 -0.000838 -0.003361 0.004921 10.10837 9.01645 6.18683 0.001628 0.000367 -0.002547 10.18895 8.18525 7.29193 0.000763 -0.005648 -0.002045 9.32969 10.26285 6.05846 -0.004105 0.006810 0.006854 10.09611 9.66136 3.95415 -0.002799 -0.005761 -0.001045 8.61216 11.69084 4.17140 0.006570 -0.004095 0.005489 7.82306 11.57953 3.02246 0.005384 -0.001767 0.008702 7.03469 12.65249 2.60557 0.001994 -0.003471 -0.001888 7.03770 0.36939 3.35096 0.004163 0.013042 0.011980 7.87068 0.49314 4.46859 0.010196 0.004493 0.013705 8.65881 12.90199 4.87430 0.002312 -0.006401 0.003458 5.59062 1.72930 1.95251 -0.001137 0.005622 0.003579 4.40553 2.46232 2.06381 -0.004286 0.001922 -0.007248 3.75673 2.87069 0.90103 0.002347 0.002077 0.014400 4.27112 2.54519 13.18015 -0.007150 -0.001009 0.013579 5.45345 1.81051 13.09336 0.004672 -0.005705 0.015259 6.13265 1.40927 0.70539 -0.007084 -0.002275 0.007869 12.07641 6.87436 11.01841 0.001561 -0.006412 0.003973 3.38472 8.50255 1.85945 -0.002453 0.000406 -0.001976 6.18658 2.14729 8.89265 0.009121 0.006719 0.006989 8.41502 7.44650 12.40550 0.002001 0.002567 0.000290 13.37924 13.01945 4.43443 -0.000526 -0.002498 0.003823 12.27824 1.05567 10.94433 -0.010671 -0.005532 0.003956 6.72291 5.62802 4.92296 -0.009730 -0.006063 -0.008799 3.76016 9.65853 9.51074 0.007020 -0.003369 -0.005802 12.04885 5.04029 7.37979 -0.004830 0.007765 -0.003905 9.30369 10.57223 4.69466 -0.003520 0.002555 0.011486 3.79473 11.10541 6.74348 0.004840 0.001365 -0.010658 12.19017 4.86007 12.18046 0.004334 0.004128 0.001104 12.54525 8.97628 10.14025 -0.001163 0.002120 -0.003145 3.07859 6.25650 2.47504 -0.002928 0.002893 0.000449 3.32039 10.49627 0.61755 -0.000382 -0.001241 -0.003929 12.26384 11.48003 12.74242 0.000461 -0.005287 0.000816 7.74561 1.04180 10.26053 -0.007415 0.004422 0.004328 4.81572 3.82753 8.01441 0.006755 0.000040 0.002343 9.75980 5.74483 13.33659 -0.000393 0.003135 -0.001261 6.51248 8.43226 11.42445 0.009056 0.001019 -0.007250 10.92115 2.77618 2.58797 0.002764 -0.002690 -0.002457 11.93003 11.29523 5.08858 0.001120 0.000372 -0.005174 1.50791 1.26308 4.61925 0.006168 0.001935 0.001791 10.34692 13.31246 10.35149 -0.001970 0.002452 -0.000397 2.27981 3.69531 11.04649 -0.010288 -0.003348 -0.028685 1.22847 1.00327 10.88414 0.002650 -0.003954 0.001864 4.71274 4.42385 5.14094 0.002383 -0.000257 -0.002735 8.17928 7.44410 4.90219 0.005859 -0.000187 -0.000414 2.02621 8.08345 9.19444 0.001852 -0.000178 -0.001302 5.92609 10.59952 9.40774 0.000405 0.003978 0.000152 6.21630 1.44493 3.15396 -0.002977 0.006461 -0.026916 10.53886 5.67996 9.05853 -0.002498 -0.000019 0.006228 13.04239 4.89613 5.25003 0.001292 -0.007199 0.003384 8.77369 10.88258 6.96226 0.005221 -0.005832 -0.008405 10.23981 9.67804 2.74658 0.001513 -0.004147 -0.008045 1.36078 9.90884 11.98633 -0.000065 0.000098 -0.003025 1.03895 5.27164 0.49018 0.002698 -0.003372 0.005691 5.22262 10.37079 2.42902 0.001393 0.000040 -0.000416 5.39207 11.63124 4.56171 0.006392 0.002088 0.004994 2.21714 9.23220 6.21714 0.005430 0.001032 -0.004000 2.05982 7.96055 4.08650 -0.006487 -0.004374 -0.003943 6.50685 11.57859 6.73308 0.001984 0.002259 0.003693 7.52501 0.09199 7.76165 0.001400 0.002620 0.001980 3.61092 1.72202 8.55021 0.006032 0.001010 -0.000180 2.58728 13.15343 7.52817 0.003263 0.000569 0.002038 5.39238 6.20291 9.71864 -0.001828 0.008675 -0.008430 8.92314 3.29716 11.93073 0.004019 -0.001997 0.008127 10.27341 7.69681 0.78266 -0.001044 0.005220 0.000748 12.01567 9.43435 0.88189 -0.000404 0.001201 -0.000437 10.18389 11.48607 11.11017 0.003207 -0.004096 -0.005811 8.44879 9.73767 10.97348 0.006490 -0.001808 -0.000857 1.24882 11.84226 0.14918 -0.002015 0.003687 0.003722 1.80583 12.53486 2.46955 -0.003650 0.000389 0.001855 11.06940 13.07220 3.28201 0.002342 0.001507 -0.002088 10.51514 12.28099 1.00960 -0.003060 0.002435 -0.008416 1.47978 1.82890 7.65145 -0.005656 -0.009289 -0.001648 10.91343 12.23341 7.74548 0.008002 0.005194 0.001581 9.80182 1.10969 11.97968 0.001788 0.006353 0.001422 9.15087 1.89361 0.67932 -0.010926 0.002403 0.005427 13.27269 2.67706 1.62496 -0.004365 -0.003897 -0.004950 0.47954 1.84993 12.93759 -0.005062 -0.002002 -0.004092 8.93751 4.07773 1.17589 -0.003629 -0.000401 0.004285 7.03793 5.25718 2.24869 -0.007012 -0.002233 -0.004811 8.51966 4.13255 6.12653 -0.002764 0.000608 -0.014714 10.40791 2.90253 5.04330 -0.003171 0.002651 0.001524 7.25753 9.10253 7.24715 0.002023 0.000531 -0.002552 3.14540 6.14614 7.19226 -0.004083 -0.005836 -0.001827 1.11407 10.13552 9.32358 -0.000024 -0.001695 -0.000229 13.42438 12.13146 9.97165 -0.004165 -0.004779 0.002006 3.58781 0.31683 11.57717 -0.004620 -0.009965 -0.001107 4.75371 11.66917 11.06700 -0.002476 -0.004319 -0.002972 13.24827 3.36878 11.25960 0.004765 -0.005459 -0.014947 11.51761 3.43303 9.47305 -0.001069 0.006954 -0.001060 1.17567 5.00531 6.95469 0.003326 -0.001462 -0.008874 2.91874 4.38791 8.59861 -0.001004 -0.003901 -0.006572 11.81579 7.27729 3.75361 -0.000341 0.000494 -0.001386 9.73828 8.43439 8.25302 0.004006 -0.004093 0.001988 7.80153 10.64039 2.47050 -0.003491 -0.003522 -0.002488 6.38404 12.53777 1.74044 -0.006371 0.001407 -0.011413 7.85635 1.42970 5.02214 -0.002183 0.006479 -0.002900 9.28527 12.99434 5.75963 -0.011123 0.004589 -0.009170 4.02517 2.71534 3.05509 0.009548 -0.001701 -0.014011 2.83992 3.45649 0.98368 -0.002624 0.004506 0.001408 5.86553 1.53042 12.12368 -0.002797 -0.002045 -0.001302 7.06793 0.85748 0.62308 0.003076 -0.005482 -0.000740 11.29800 6.61904 10.40149 0.006985 0.001079 0.007107 3.74618 2.86731 12.28291 -0.006595 0.000146 0.000294 ----------------------------------------------------------------------------------- total drift: -0.021649 -0.033170 0.032046 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6262772489 eV energy without entropy= -1428.6753084434 energy(sigma->0) = -1428.64262098 d Force = 0.3006921E-03[ 0.213E-03, 0.389E-03] d Energy = 0.3101795E-03-0.949E-05 d Force =-0.2192098E+00[-0.219E+00,-0.219E+00] d Ewald =-0.2192098E+00 0.183E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000310 1 .order -0.000301 -0.000389 -0.000213 (g-gl).g = 0.126E-02 g.g = 0.183E-02 gl.gl = 0.163E-02 g(Force) = 0.183E-02 g(Stress)= 0.000E+00 ortho =-0.146E-03 gamma = 0.77428 trial = 0.22687 opt step = 0.50063 (harmonic = 0.50063) maximal distance =0.00169477 next E = -1428.626396 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1214165E-04 (-0.7671677E-02) number of electron 692.0000084 magnetization augmentation part 29.5083120 magnetization free energy = -0.142862627203E+04 energy without entropy= -0.142867515579E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1237469E-03 (-0.1585877E-03) number of electron 692.0000084 magnetization augmentation part 29.5082616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0146 1.0146 free energy = -0.142862639578E+04 energy without entropy= -0.142867527058E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 3) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.9675030E-05 (-0.4322720E-05) number of electron 692.0000084 magnetization augmentation part 29.5082616 magnetization free energy = -0.142862638611E+04 energy without entropy= -0.142867523254E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1533 2 -55.2441 3 -55.2619 4 -57.1729 5 -55.1081 6 -55.3116 7 -55.3268 8 -55.2115 9 -57.2506 10 -57.2721 11 -55.3641 12 -54.4466 13 -54.3285 14 -55.8760 15 -54.3785 16 -54.4953 17 -55.6852 18 -54.2638 19 -54.3669 20 -55.4090 21 -54.4203 22 -54.2567 23 -57.4291 24 -55.5396 25 -55.5368 26 -57.4730 27 -55.4401 28 -55.5456 29 -55.5100 30 -55.3577 31 -57.4046 32 -57.4544 33 -55.3269 34 -54.1339 35 -54.0839 36 -55.4442 37 -53.8907 38 -54.1550 39 -55.5853 40 -54.1509 41 -54.3210 42 -55.2698 43 -54.2814 44 -54.1415 45 -57.3200 46 -55.3450 47 -55.4274 48 -57.3134 49 -55.2948 50 -55.4973 51 -55.2666 52 -55.2125 53 -56.9538 54 -57.5116 55 -55.3829 56 -54.2142 57 -54.3047 58 -55.7122 59 -54.1854 60 -54.2847 61 -55.9922 62 -54.4012 63 -54.5740 64 -55.4183 65 -54.6768 66 -54.5150 67 -57.2334 68 -55.4044 69 -55.4032 70 -57.2938 71 -55.2425 72 -55.3462 73 -55.3954 74 -55.3260 75 -57.3346 76 -57.1788 77 -55.3217 78 -54.1846 79 -54.2379 80 -55.7628 81 -54.1502 82 -54.2005 83 -56.4657 84 -55.0499 85 -55.0449 86 -56.0588 87 -55.1966 88 -54.6352 89 -57.8855 90 -55.6151 91 -55.6198 92 -57.7317 93 -55.4260 94 -55.4549 95 -55.4358 96 -55.4153 97 -57.3596 98 -57.3059 99 -55.4601 100 -54.5564 101 -54.4442 102 -55.8788 103 -54.3266 104 -54.5330 105 -55.4795 106 -53.8079 107 -53.8690 108 -53.6694 109 -53.9956 110 -54.0653 111 -70.2737 112 -70.6325 113 -70.9104 114 -70.8759 115 -70.7037 116 -70.5773 117 -70.6091 118 -70.7024 119 -71.2039 120 -70.8079 121 -77.2659 122 -75.8445 123 -75.8175 124 -75.9508 125 -76.0069 126 -76.8735 127 -76.1021 128 -76.1933 129 -76.1448 130 -76.1570 131 -77.3106 132 -76.1008 133 -75.9483 134 -75.5363 135 -75.7654 136 -77.2003 137 -75.8617 138 -76.0283 139 -76.0169 140 -75.8860 141 -77.1495 142 -76.7058 143 -76.4542 144 -76.0740 145 -75.9972 146 -37.9627 147 -38.1221 148 -37.6294 149 -37.6367 150 -37.7612 151 -37.7722 152 -37.4817 153 -37.5184 154 -37.7605 155 -37.6586 156 -38.4134 157 -38.2209 158 -37.2885 159 -37.4158 160 -36.9691 161 -37.2914 162 -37.3358 163 -37.4287 164 -37.5905 165 -37.4545 166 -38.2957 167 -38.1282 168 -37.2475 169 -37.7308 170 -37.4164 171 -37.4455 172 -37.6356 173 -37.7341 174 -38.0357 175 -37.8658 176 -38.1806 177 -38.2722 178 -37.2798 179 -37.6901 180 -37.3820 181 -37.2081 182 -37.8873 183 -38.1240 184 -38.1995 185 -37.7595 186 -38.3386 187 -38.3754 188 -37.7168 189 -37.7646 190 -37.6110 191 -37.8198 192 -36.8974 193 -37.0607 194 -37.3487 195 -37.5919 196 -39.8430 197 -36.8235 E-fermi : -0.4049 XC(G=0): -7.3469 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9968 2.00000 2 -22.6776 2.00000 3 -22.6603 2.00000 4 -22.6262 2.00000 5 -22.6237 2.00000 6 -22.5753 2.00000 7 -22.5716 2.00000 8 -22.5426 2.00000 9 -22.4708 2.00000 10 -22.4500 2.00000 11 -22.4050 2.00000 12 -22.4024 2.00000 13 -22.3508 2.00000 14 -22.2945 2.00000 15 -22.2246 2.00000 16 -22.1032 2.00000 17 -22.0862 2.00000 18 -21.9857 2.00000 19 -21.9370 2.00000 20 -21.8987 2.00000 21 -21.8816 2.00000 22 -21.8671 2.00000 23 -21.7997 2.00000 24 -21.7399 2.00000 25 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----------------------------------------------------------------------------------- total drift: -0.020031 -0.030082 0.038485 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6263861058 eV energy without entropy= -1428.6752325431 energy(sigma->0) = -1428.64266825 d Force = 0.1073136E-03[-0.419E-04, 0.257E-03] d Energy = 0.1088570E-03-0.154E-05 d Force =-0.2646892E+00[-0.265E+00,-0.265E+00] d Ewald =-0.2646887E+00-0.458E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1835803E-03 (-0.5837876E-02) number of electron 692.0000085 magnetization augmentation part 29.5085833 magnetization free energy = -0.142862657936E+04 energy without entropy= -0.142867534292E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.9526418E-04 (-0.1198232E-03) number of electron 692.0000085 magnetization augmentation part 29.5086291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0080 1.0080 free energy = -0.142862667463E+04 energy without entropy= -0.142867545562E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 3) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.6994873E-05 (-0.3131969E-05) number of electron 692.0000085 magnetization augmentation part 29.5086291 magnetization free energy = -0.142862666763E+04 energy without entropy= -0.142867541654E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1532 2 -55.2441 3 -55.2621 4 -57.1732 5 -55.1085 6 -55.3117 7 -55.3269 8 -55.2117 9 -57.2513 10 -57.2725 11 -55.3648 12 -54.4474 13 -54.3293 14 -55.8773 15 -54.3792 16 -54.4964 17 -55.6859 18 -54.2642 19 -54.3673 20 -55.4092 21 -54.4207 22 -54.2571 23 -57.4287 24 -55.5395 25 -55.5366 26 -57.4728 27 -55.4402 28 -55.5455 29 -55.5097 30 -55.3576 31 -57.4043 32 -57.4539 33 -55.3265 34 -54.1337 35 -54.0835 36 -55.4435 37 -53.8903 38 -54.1548 39 -55.5850 40 -54.1506 41 -54.3209 42 -55.2696 43 -54.2813 44 -54.1414 45 -57.3198 46 -55.3447 47 -55.4270 48 -57.3133 49 -55.2944 50 -55.4970 51 -55.2661 52 -55.2119 53 -56.9534 54 -57.5113 55 -55.3825 56 -54.2138 57 -54.3044 58 -55.7115 59 -54.1849 60 -54.2843 61 -55.9916 62 -54.4011 63 -54.5737 64 -55.4182 65 -54.6766 66 -54.5148 67 -57.2332 68 -55.4046 69 -55.4036 70 -57.2935 71 -55.2431 72 -55.3466 73 -55.3958 74 -55.3265 75 -57.3353 76 -57.1787 77 -55.3222 78 -54.1852 79 -54.2384 80 -55.7632 81 -54.1505 82 -54.2009 83 -56.4666 84 -55.0496 85 -55.0444 86 -56.0588 87 -55.1964 88 -54.6348 89 -57.8851 90 -55.6149 91 -55.6198 92 -57.7321 93 -55.4261 94 -55.4546 95 -55.4357 96 -55.4152 97 -57.3602 98 -57.3057 99 -55.4601 100 -54.5565 101 -54.4445 102 -55.8790 103 -54.3267 104 -54.5329 105 -55.4796 106 -53.8073 107 -53.8688 108 -53.6693 109 -53.9954 110 -54.0651 111 -70.2737 112 -70.6330 113 -70.9101 114 -70.8756 115 -70.7033 116 -70.5776 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Kinetic 11613.31003 11703.89883 11658.84387 -18.12616 -81.30487 -75.92023 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1631208 -16.4017623 -19.0649758 2.0798491 -1.5659272 4.3997000 in kB -13.1500677 -10.6969693 -12.4338749 1.3564446 -1.0212729 2.8694145 external PRESSURE = -12.0936373 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) 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0.575E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61329 5.98342 11.93860 0.001500 -0.004306 0.005408 0.30385 6.68506 12.54333 0.001723 -0.000340 0.003397 0.39420 7.95787 11.96142 -0.001508 0.001185 -0.001969 12.78825 8.07075 10.92611 0.000547 -0.000586 -0.004891 1.31627 8.90253 12.39815 -0.004264 0.000695 -0.004155 2.12255 8.49079 13.45295 -0.002074 -0.005984 0.006209 2.04345 7.21004 0.48066 -0.003459 0.001929 0.004550 1.13830 6.25580 0.03220 -0.008434 -0.001592 -0.006675 2.88456 7.18413 1.70458 0.001479 -0.003934 -0.001012 3.01138 9.32362 0.76020 0.000590 0.003847 -0.009509 3.64955 9.08208 3.13189 -0.006859 -0.002855 0.002149 4.58808 10.10276 3.27120 0.000550 0.003689 0.001296 4.67984 10.81400 4.46937 0.010465 0.011976 -0.006793 3.82771 10.48290 5.52077 -0.005785 0.002488 0.021603 2.89384 9.44746 5.38961 -0.007338 -0.006046 -0.012394 2.80452 8.74806 4.19994 -0.001750 0.004839 -0.000419 4.47457 12.27935 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--------------------------------------------------- free energy TOTEN = -1428.6266676305 eV energy without entropy= -1428.6754165370 energy(sigma->0) = -1428.64291727 d Force = 0.2770050E-03[ 0.213E-03, 0.342E-03] d Energy = 0.2815247E-03-0.452E-05 d Force =-0.7918630E+00[-0.792E+00,-0.792E+00] d Ewald =-0.7918635E+00 0.498E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000282 1 .order -0.000277 -0.000342 -0.000213 (g-gl).g = 0.203E-02 g.g = 0.186E-02 gl.gl = 0.183E-02 g(Force) = 0.186E-02 g(Stress)= 0.000E+00 ortho =-0.153E-03 gamma = 1.10906 trial = 0.20197 opt step = 0.53467 (harmonic = 0.53467) maximal distance =0.00207227 next E = -1428.626838 (d E = -0.00045) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.9131250E-04 (-0.1587870E-01) number of electron 692.0000086 magnetization augmentation part 29.5091804 magnetization free energy = -0.142862658331E+04 energy without entropy= -0.142867525798E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2655033E-03 (-0.3308350E-03) number of electron 692.0000086 magnetization augmentation part 29.5091935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9817 0.9817 free energy = -0.142862684882E+04 energy without entropy= -0.142867555674E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.1933142E-04 (-0.8575140E-05) number of electron 692.0000086 magnetization augmentation part 29.5093072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5017 0.9699 2.0334 free energy = -0.142862682948E+04 energy without entropy= -0.142867550462E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 4) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1383378E-06 (-0.3885650E-05) number of electron 692.0000086 magnetization augmentation part 29.5093072 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 895.81438 895.81438 895.81438 Ewald -3812.06121 120.47798 -2883.31587 -163.37251 2273.47702 1140.76549 Hartree 6022.07145 9691.11758 6570.81378 -297.68368 1164.11387 218.02049 E(xc) -2772.66932 -2774.41630 -2771.93234 1.04304 5.79834 4.93997 Local -10844.12355-18533.90818-12371.90527 488.89958 -3366.02867 -1278.25391 n-local -1259.75516 -1258.74915 -1258.08315 -8.23784 0.14493 -5.23701 augment 137.11874 139.32923 140.83600 -0.38109 2.27539 0.24027 Kinetic 11613.40543 11703.95537 11658.88719 -18.14141 -81.29741 -76.03721 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1992346 -16.3790758 -18.8852882 2.1260992 -1.5165287 4.4380999 in kB -13.1736205 -10.6821735 -12.3166855 1.3866082 -0.9890560 2.8944584 external PRESSURE = -12.0574932 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.494E+02 -.131E+02 -.773E+02 0.529E+02 0.142E+02 0.796E+02 -.352E+01 -.115E+01 -.228E+01 -.118E-03 0.501E-03 0.311E-03 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0.76488 12.50240 2.14786 0.006019 0.002467 0.009616 13.20212 12.80433 3.03602 0.001876 -0.005067 0.001025 11.86935 12.77982 2.60207 0.012324 0.000549 -0.010858 11.55439 12.35094 1.32865 0.009248 -0.000254 -0.010430 12.54488 12.32550 5.32942 -0.000073 -0.001717 0.004172 12.60354 13.03764 6.61080 -0.003523 -0.002908 -0.002815 0.19119 0.48166 6.54697 0.002871 0.002930 -0.015492 0.67372 0.53282 5.12187 -0.000421 0.001808 0.008775 0.61329 1.16943 7.68182 -0.002829 -0.011279 -0.006677 13.31438 0.96604 8.83062 -0.009463 0.000328 0.018204 12.14814 0.20601 8.80558 -0.003455 0.000418 0.004886 11.77919 12.89781 7.71533 0.009507 0.008720 0.001291 11.45399 0.31013 10.10117 -0.003859 -0.011147 -0.025120 0.04579 1.49099 10.24573 -0.004535 -0.005125 -0.005390 11.91759 1.47229 12.26067 -0.006987 0.008485 0.014268 10.56665 1.48514 12.65645 0.009710 0.002931 0.003795 10.19860 1.93309 0.38653 -0.005074 -0.007209 -0.012463 11.16850 2.39836 1.27587 0.005152 0.000028 0.000760 12.51472 2.36072 0.90536 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9.78085 0.002030 -0.000772 0.000042 1.02175 12.10474 10.13465 -0.001926 -0.004245 -0.004143 1.72620 13.18336 10.67679 -0.001649 0.001344 0.000084 3.05623 12.98467 11.06210 0.004409 -0.005960 -0.001856 3.71270 11.78752 10.77547 0.001908 -0.008031 -0.002520 1.50689 3.63149 10.08312 -0.021608 0.015849 -0.048491 0.10236 3.06628 10.24811 0.002954 -0.019250 -0.031008 12.57445 3.59717 9.26456 -0.015750 0.000525 0.005300 12.96844 4.30810 8.18242 0.021046 0.000562 -0.012867 0.90640 4.52614 7.89607 -0.004833 0.004416 -0.002728 1.86668 4.17579 8.78165 -0.028143 -0.019743 0.015866 11.08537 5.88004 7.97556 -0.012798 -0.000184 0.011234 10.87367 7.00151 7.05540 0.000011 0.010135 -0.001194 11.51391 6.71049 5.84183 -0.007168 0.011630 -0.007187 12.29859 5.46460 6.03024 0.000145 -0.001344 -0.006925 11.38563 7.53192 4.72393 0.005980 -0.007912 -0.001018 10.62909 8.67993 4.93615 0.001260 -0.003155 -0.000056 10.10848 9.01630 6.18754 -0.002330 -0.002809 0.002620 10.18952 8.18480 7.29247 -0.001716 -0.002168 -0.003147 9.32939 10.26252 6.05917 0.015206 -0.006449 -0.023536 10.09551 9.66073 3.95458 -0.006344 0.004168 -0.011405 8.61201 11.69040 4.17192 -0.001307 0.001825 0.000732 7.82303 11.57919 3.02279 -0.006560 0.010479 -0.001578 7.03480 12.65272 2.60564 0.007766 0.015398 0.021427 7.03794 0.37041 3.35162 0.010476 -0.020005 -0.008070 7.87138 0.49323 4.46938 -0.012280 -0.000774 -0.012871 8.65886 12.90149 4.87477 -0.002878 0.002924 -0.002726 5.59104 1.72963 1.95285 -0.008613 0.005591 -0.027100 4.40600 2.46271 2.06416 0.002720 0.000686 0.006376 3.75644 2.87114 0.90230 -0.008908 0.009055 -0.006482 4.26998 2.54521 13.18117 0.005281 -0.011276 -0.005529 5.45254 1.80969 13.09377 -0.015665 0.006225 0.009693 6.13217 1.40834 0.70548 0.005624 -0.002666 0.005634 12.07674 6.87352 11.01937 0.006651 0.016091 -0.004589 3.38420 8.50274 1.85995 0.013588 0.013648 0.025283 6.18714 2.14774 8.89362 -0.004140 0.003172 -0.006319 8.41600 7.44678 12.40468 0.002153 0.006815 0.001190 13.37923 13.01943 4.43459 0.007506 0.003673 -0.002223 12.27711 1.05574 10.94412 0.020808 0.009955 0.013288 6.72203 5.62786 4.92186 0.000239 0.018013 0.001201 3.75951 9.65785 9.50944 -0.008791 0.004456 0.001446 12.04830 5.04019 7.37994 0.009985 -0.017322 0.016908 9.30307 10.57210 4.69539 0.015310 -0.023421 -0.002592 3.79481 11.10596 6.74414 0.008512 0.011318 -0.005308 12.19130 4.85981 12.18143 -0.000275 -0.005107 0.001830 12.54559 8.97576 10.14040 0.001938 -0.018396 0.012471 3.07805 6.25696 2.47602 0.003108 -0.012759 0.019381 3.32078 10.49583 0.61719 0.004215 0.008169 0.001078 12.26521 11.47957 12.74210 0.002366 0.000015 0.014311 7.74422 1.04188 10.26295 0.000035 -0.003181 0.005912 4.81717 3.82805 8.01394 0.001631 0.003343 -0.000512 9.76071 5.74558 13.33591 0.004894 -0.003447 0.005442 6.51547 8.43338 11.42138 -0.003301 0.007783 -0.006450 10.92118 2.77660 2.58769 -0.019384 0.008789 -0.001012 11.93003 11.29507 5.08834 0.002410 0.005401 -0.003763 1.50885 1.26280 4.62029 -0.000592 -0.003438 0.000558 10.34615 13.31296 10.35136 -0.003912 0.001944 0.001478 2.28102 3.69332 11.04395 0.033806 -0.003369 0.028595 1.22799 1.00248 10.88462 -0.002765 -0.008440 0.000003 4.71299 4.42345 5.14062 -0.019318 -0.016060 -0.004491 8.17970 7.44345 4.90253 -0.008191 -0.002187 0.004653 2.02582 8.08202 9.19374 -0.014319 -0.000252 0.003411 5.92507 10.59939 9.40620 -0.011448 -0.012508 -0.005570 6.21737 1.44672 3.15325 0.020006 -0.012248 0.010587 10.53840 5.67948 9.05890 0.005789 0.000971 -0.004303 13.04159 4.89534 5.25017 0.000777 -0.004899 0.005263 8.77379 10.88239 6.96221 -0.016677 0.015354 0.030926 10.23918 9.67735 2.74675 -0.001356 -0.004406 0.016797 1.36098 9.90827 11.98639 0.001063 0.002280 -0.003053 1.03880 5.27196 0.49171 0.002692 -0.001868 0.003778 5.22355 10.37141 2.42987 -0.006893 -0.003300 0.007847 5.39285 11.63229 4.56216 -0.005406 -0.010032 0.005666 2.21683 9.23374 6.21715 0.000622 0.000180 0.003752 2.05885 7.96169 4.08664 0.000687 0.004432 0.001346 6.50739 11.57932 6.73397 0.003673 -0.001186 0.001041 7.52595 0.09277 7.76179 -0.001729 0.003078 0.003313 3.61134 1.72293 8.55050 0.002052 0.005024 0.003018 2.58814 13.15387 7.52857 -0.007687 0.001105 0.001733 5.39386 6.20375 9.71651 0.017737 -0.006857 0.003859 8.92240 3.29752 11.93275 -0.007743 0.004775 -0.001730 10.27237 7.69762 0.78387 -0.000651 0.009189 -0.003570 12.01528 9.43496 0.88325 0.002751 0.001280 0.001815 10.18686 11.48573 11.10976 -0.001010 0.002857 -0.012420 8.45101 9.73764 10.97183 0.003777 -0.002088 -0.001919 1.24959 11.84213 0.14989 0.003513 0.001190 -0.000196 1.80623 12.53429 2.46963 0.001341 0.001370 0.005880 11.06956 13.07305 3.28147 0.001195 0.001030 0.000786 10.51552 12.28170 1.00911 0.004037 0.001644 -0.007864 1.47979 1.82769 7.65172 0.010791 0.004562 -0.001918 10.91345 12.23436 7.74488 -0.010670 -0.008973 0.002408 9.80114 1.11052 11.97890 0.003883 0.007466 0.004688 9.14937 1.89457 0.67820 0.001433 0.004739 0.006158 13.27182 2.67751 1.62428 0.002925 -0.000465 0.003203 0.47916 1.84908 12.93794 -0.004395 -0.001262 -0.004970 8.93616 4.07770 1.17526 -0.000682 -0.000346 -0.015386 7.03580 5.25667 2.24774 -0.004171 -0.003897 -0.002602 8.51930 4.13269 6.12540 -0.006650 0.003238 0.002414 10.40783 2.90300 5.04178 0.002480 -0.000857 0.011782 7.25704 9.10270 7.24631 -0.005420 -0.004471 -0.001031 3.14534 6.14464 7.19107 0.001253 -0.000103 -0.000196 1.11346 10.13514 9.32258 -0.005131 -0.005638 -0.002261 13.42370 12.13060 9.97140 -0.010986 -0.002536 0.001794 3.58696 0.31556 11.57631 0.002004 0.001074 0.005520 4.75316 11.66854 11.06581 -0.005709 -0.003827 -0.003733 13.24979 3.36880 11.25888 -0.003669 0.005583 0.020823 11.51809 3.43397 9.47426 0.002076 0.002927 0.002951 1.17558 5.00500 6.95396 -0.004092 -0.007445 0.003499 2.91879 4.38597 8.59672 0.019283 0.000966 -0.010558 11.81480 7.27794 3.75408 0.000068 -0.003058 0.002360 9.73957 8.43386 8.25376 0.000472 -0.002416 0.005913 7.80141 10.64014 2.47007 -0.002510 0.004498 0.004518 6.38421 12.53864 1.74019 -0.002200 -0.000123 -0.006990 7.85665 1.42984 5.02209 0.003298 0.015756 0.008890 9.28536 12.99431 5.75964 -0.004869 0.001580 -0.000654 4.02663 2.71635 3.05545 0.007379 -0.000797 -0.007225 2.83962 3.45761 0.98513 0.008136 -0.003285 0.002484 5.86416 1.52934 12.12361 -0.008091 0.000475 0.007795 7.06797 0.85634 0.62236 -0.015094 0.004833 0.002873 11.29852 6.61822 10.40261 -0.000709 -0.002352 0.001060 3.74419 2.86697 12.28360 0.004824 -0.004945 0.017060 ----------------------------------------------------------------------------------- total drift: -0.019006 -0.030204 0.062410 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6268296231 eV energy without entropy= -1428.6755010038 energy(sigma->0) = -1428.64305342 d Force = 0.1319637E-03[-0.861E-04, 0.350E-03] d Energy = 0.1619926E-03-0.300E-04 d Force =-0.1304337E+01[-0.130E+01,-0.130E+01] d Ewald =-0.1304336E+01-0.248E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1906360E-03 (-0.8574180E-02) number of electron 692.0000086 magnetization augmentation part 29.5093050 magnetization free energy = -0.142862702012E+04 energy without entropy= -0.142867573954E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1532468E-03 (-0.1885187E-03) number of electron 692.0000086 magnetization augmentation part 29.5092012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 0.9583 free energy = -0.142862717337E+04 energy without entropy= -0.142867590317E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 3) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) : 0.9991549E-05 (-0.4584301E-05) number of electron 692.0000086 magnetization augmentation part 29.5092012 magnetization free energy = -0.142862716338E+04 energy without entropy= -0.142867591679E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1527 2 -55.2440 3 -55.2621 4 -57.1737 5 -55.1088 6 -55.3121 7 -55.3273 8 -55.2121 9 -57.2514 10 -57.2726 11 -55.3646 12 -54.4475 13 -54.3291 14 -55.8784 15 -54.3787 16 -54.4968 17 -55.6874 18 -54.2653 19 -54.3685 20 -55.4100 21 -54.4218 22 -54.2582 23 -57.4284 24 -55.5392 25 -55.5361 26 -57.4724 27 -55.4404 28 -55.5453 29 -55.5093 30 -55.3576 31 -57.4042 32 -57.4531 33 -55.3261 34 -54.1336 35 -54.0832 36 -55.4425 37 -53.8898 38 -54.1543 39 -55.5845 40 -54.1498 41 -54.3204 42 -55.2693 43 -54.2814 44 -54.1416 45 -57.3194 46 -55.3444 47 -55.4265 48 -57.3131 49 -55.2938 50 -55.4969 51 -55.2658 52 -55.2112 53 -56.9536 54 -57.5112 55 -55.3821 56 -54.2134 57 -54.3046 58 -55.7108 59 -54.1842 60 -54.2837 61 -55.9907 62 -54.4017 63 -54.5741 64 -55.4185 65 -54.6764 66 -54.5150 67 -57.2325 68 -55.4043 69 -55.4036 70 -57.2933 71 -55.2433 72 -55.3465 73 -55.3962 74 -55.3267 75 -57.3353 76 -57.1784 77 -55.3224 78 -54.1859 79 -54.2391 80 -55.7633 81 -54.1503 82 -54.2010 83 -56.4657 84 -55.0494 85 -55.0430 86 -56.0579 87 -55.1969 88 -54.6344 89 -57.8838 90 -55.6138 91 -55.6191 92 -57.7319 93 -55.4253 94 -55.4534 95 -55.4350 96 -55.4145 97 -57.3602 98 -57.3067 99 -55.4610 100 -54.5575 101 -54.4454 102 -55.8795 103 -54.3274 104 -54.5331 105 -55.4796 106 -53.8063 107 -53.8688 108 -53.6692 109 -53.9954 110 -54.0653 111 -70.2735 112 -70.6329 113 -70.9106 114 -70.8764 115 -70.7020 116 -70.5777 117 -70.6072 118 -70.7013 119 -71.2009 120 -70.8102 121 -77.2691 122 -75.8446 123 -75.8181 124 -75.9526 125 -76.0081 126 -76.8699 127 -76.1014 128 -76.1931 129 -76.1444 130 -76.1557 131 -77.3054 132 -76.0997 133 -75.9485 134 -75.5356 135 -75.7675 136 -77.1986 137 -75.8621 138 -76.0279 139 -76.0189 140 -75.8857 141 -77.1493 142 -76.7042 143 -76.4555 144 -76.0754 145 -75.9977 146 -37.9628 147 -38.1208 148 -37.6282 149 -37.6388 150 -37.7636 151 -37.7708 152 -37.4823 153 -37.5190 154 -37.7611 155 -37.6605 156 -38.4091 157 -38.2167 158 -37.2884 159 -37.4164 160 -36.9694 161 -37.2930 162 -37.3425 163 -37.4358 164 -37.5834 165 -37.4470 166 -38.3020 167 -38.1284 168 -37.2460 169 -37.7263 170 -37.4179 171 -37.4436 172 -37.6361 173 -37.7305 174 -38.0410 175 -37.8652 176 -38.1807 177 -38.2719 178 -37.2819 179 -37.6926 180 -37.3864 181 -37.2100 182 -37.8923 183 -38.1214 184 -38.1971 185 -37.7530 186 -38.3373 187 -38.3744 188 -37.7106 189 -37.7546 190 -37.6111 191 -37.8268 192 -36.9006 193 -37.0601 194 -37.3390 195 -37.5864 196 -39.8458 197 -36.8203 E-fermi : -0.4041 XC(G=0): -7.3468 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9972 2.00000 2 -22.6747 2.00000 3 -22.6644 2.00000 4 -22.6268 2.00000 5 -22.6150 2.00000 6 -22.5759 2.00000 7 -22.5712 2.00000 8 -22.5433 2.00000 9 -22.4733 2.00000 10 -22.4490 2.00000 11 -22.4061 2.00000 12 -22.4031 2.00000 13 -22.3526 2.00000 14 -22.2891 2.00000 15 -22.2270 2.00000 16 -22.1029 2.00000 17 -22.0860 2.00000 18 -21.9864 2.00000 19 -21.9360 2.00000 20 -21.9013 2.00000 21 -21.8838 2.00000 22 -21.8690 2.00000 23 -21.7993 2.00000 24 -21.7425 2.00000 25 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12.54571 8.97539 10.14059 -0.001945 -0.002994 -0.001173 3.07791 6.25698 2.47652 -0.000601 0.000432 0.008956 3.32095 10.49579 0.61709 0.003895 0.006330 -0.000074 12.26564 11.47942 12.74217 0.001379 -0.000267 0.012374 7.74380 1.04188 10.26373 -0.002254 -0.002609 0.006586 4.81762 3.82825 8.01379 0.002760 0.002518 -0.001244 9.76103 5.74577 13.33577 0.003371 -0.001180 0.003649 6.51631 8.43380 11.42039 0.002198 0.004474 -0.007284 10.92098 2.77682 2.58758 -0.017964 0.009356 -0.001946 11.93006 11.29508 5.08821 0.001188 0.004066 -0.003615 1.50913 1.26268 4.62060 -0.000232 -0.003808 0.001795 10.34588 13.31314 10.35134 -0.002456 0.003100 -0.000060 2.28167 3.69269 11.04340 0.017907 -0.007202 0.004749 1.22782 1.00214 10.88476 -0.004121 -0.007782 0.000124 4.71288 4.42320 5.14048 -0.011164 -0.006655 -0.002483 8.17975 7.44324 4.90268 -0.002059 -0.000863 0.001448 2.02558 8.08162 9.19357 -0.004054 0.002388 0.000486 5.92465 10.59922 9.40568 0.001663 0.003325 -0.001055 6.21790 1.44711 3.15309 0.018200 -0.012053 0.008356 10.53833 5.67935 9.05895 -0.000083 -0.000715 0.005727 13.04134 4.89505 5.25031 0.004454 -0.007602 -0.000885 8.77367 10.88246 6.96248 -0.005511 0.003342 0.012403 10.23899 9.67708 2.74691 -0.002180 -0.003498 0.007589 1.36105 9.90813 11.98636 0.001491 0.001608 -0.002436 1.03880 5.27202 0.49222 0.002193 0.000619 0.001846 5.22374 10.37156 2.43021 -0.006632 -0.003543 0.006137 5.39301 11.63247 4.56237 -0.002757 -0.006634 0.005907 2.21676 9.23420 6.21720 -0.001727 -0.000838 0.005389 2.05856 7.96205 4.08669 0.001832 0.005819 0.001515 6.50760 11.57952 6.73426 0.002322 -0.000371 0.001275 7.52620 0.09303 7.76187 -0.004693 0.002659 0.003566 3.61149 1.72326 8.55062 0.003922 0.002363 0.002226 2.58831 13.15401 7.52872 -0.007122 0.001752 0.002017 5.39449 6.20394 9.71591 0.015548 -0.004839 0.002318 8.92211 3.29767 11.93334 -0.007108 0.003210 -0.001482 10.27206 7.69799 0.78417 -0.000766 0.008015 -0.002865 12.01519 9.43515 0.88366 0.001450 0.001411 0.000626 10.18772 11.48565 11.10948 -0.001662 0.000604 -0.010968 8.45172 9.73761 10.97133 0.002532 -0.002322 -0.002672 1.24983 11.84213 0.15012 0.009658 -0.001285 -0.005937 1.80632 12.53413 2.46971 0.008599 0.001798 0.009141 11.06960 13.07332 3.28134 0.008014 -0.001679 -0.005100 10.51564 12.28193 1.00885 0.011630 0.001971 -0.005438 1.47989 1.82736 7.65177 0.012271 0.005535 -0.001850 10.91334 12.23454 7.74473 -0.007898 -0.006645 0.002444 9.80100 1.11087 11.97873 0.005079 0.007537 0.004638 9.14891 1.89491 0.67796 0.006143 0.005107 0.004813 13.27158 2.67762 1.62410 0.003118 -0.000772 0.002143 0.47900 1.84882 12.93797 -0.005433 -0.001383 -0.005882 8.93576 4.07768 1.17491 -0.000852 -0.001133 -0.005266 7.03510 5.25649 2.24740 -0.000040 -0.006875 0.001046 8.51912 4.13277 6.12504 -0.007506 0.003976 0.004675 10.40784 2.90312 5.04149 -0.000854 0.001547 0.010592 7.25684 9.10270 7.24604 -0.005798 -0.004169 -0.000366 3.14533 6.14419 7.19071 0.001498 0.000851 0.000443 1.11323 10.13496 9.32226 -0.004361 -0.004602 -0.001279 13.42337 12.13031 9.97136 -0.010005 -0.002189 0.002287 3.58672 0.31517 11.57612 0.003354 0.003122 0.006698 4.75292 11.66830 11.06541 -0.002388 -0.004181 -0.002504 13.25020 3.36886 11.25888 -0.000550 0.004163 0.016104 11.51823 3.43429 9.47465 -0.000379 0.001221 0.004358 1.17552 5.00482 6.95377 -0.004295 -0.007727 0.004646 2.91906 4.38541 8.59602 0.002699 -0.003249 -0.005938 11.81452 7.27810 3.75424 0.001273 -0.004976 0.001947 9.73996 8.43366 8.25405 0.000480 -0.002579 0.004566 7.80134 10.64009 2.46997 -0.002871 0.010851 0.008054 6.38420 12.53890 1.73997 0.007357 0.001676 0.006606 7.85677 1.43008 5.02217 0.003948 0.010133 0.006459 9.28529 12.99433 5.75958 -0.000830 0.001270 0.005371 4.02717 2.71662 3.05542 0.004886 0.000821 0.001154 2.83962 3.45791 0.98558 0.005995 -0.001934 0.003059 5.86367 1.52902 12.12365 -0.011715 0.002391 0.015888 7.06783 0.85604 0.62217 -0.016606 0.005656 0.003828 11.29869 6.61796 10.40297 -0.001557 -0.001995 0.000218 3.74365 2.86681 12.28400 0.005286 -0.005215 0.015178 ----------------------------------------------------------------------------------- total drift: -0.023032 -0.031227 0.038437 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6271633759 eV energy without entropy= -1428.6759167900 energy(sigma->0) = -1428.64341451 d Force = 0.3134880E-03[ 0.224E-03, 0.403E-03] d Energy = 0.3337529E-03-0.203E-04 d Force =-0.8136506E+00[-0.814E+00,-0.814E+00] d Ewald =-0.8136515E+00 0.933E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000334 1 .order -0.000313 -0.000403 -0.000224 (g-gl).g = 0.197E-02 g.g = 0.215E-02 gl.gl = 0.186E-02 g(Force) = 0.215E-02 g(Stress)= 0.000E+00 ortho =-0.259E-03 gamma = 1.06135 trial = 0.21473 opt step = 0.48529 (harmonic = 0.48529) maximal distance =0.00194610 next E = -1428.627284 (d E = -0.00045) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1015841E-03 (-0.1343420E-01) number of electron 692.0000085 magnetization augmentation part 29.5093159 magnetization free energy = -0.142862707178E+04 energy without entropy= -0.142867593387E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2238553E-03 (-0.2841652E-03) number of electron 692.0000086 magnetization augmentation part 29.5092176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0034 1.0034 free energy = -0.142862729564E+04 energy without entropy= -0.142867618845E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1536468E-04 (-0.7767812E-05) number of electron 692.0000086 magnetization augmentation part 29.5092815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4926 0.9929 1.9922 free energy = -0.142862728027E+04 energy without entropy= -0.142867622025E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 4) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.1546796E-06 (-0.2884861E-05) number of electron 692.0000086 magnetization augmentation part 29.5092815 magnetization free energy = -0.142862728012E+04 energy without entropy= -0.142867624589E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1526 2 -55.2434 3 -55.2616 4 -57.1735 5 -55.1088 6 -55.3124 7 -55.3276 8 -55.2119 9 -57.2511 10 -57.2724 11 -55.3628 12 -54.4461 13 -54.3272 14 -55.8775 15 -54.3771 16 -54.4954 17 -55.6872 18 -54.2651 19 -54.3687 20 -55.4099 21 -54.4218 22 -54.2583 23 -57.4284 24 -55.5385 25 -55.5353 26 -57.4719 27 -55.4398 28 -55.5454 29 -55.5091 30 -55.3570 31 -57.4051 32 -57.4535 33 -55.3272 34 -54.1345 35 -54.0843 36 -55.4438 37 -53.8910 38 -54.1553 39 -55.5858 40 -54.1501 41 -54.3205 42 -55.2705 43 -54.2828 44 -54.1432 45 -57.3198 46 -55.3447 47 -55.4269 48 -57.3132 49 -55.2945 50 -55.4978 51 -55.2663 52 -55.2114 53 -56.9549 54 -57.5114 55 -55.3823 56 -54.2136 57 -54.3053 58 -55.7116 59 -54.1849 60 -54.2839 61 -55.9909 62 -54.4024 63 -54.5744 64 -55.4189 65 -54.6772 66 -54.5162 67 -57.2320 68 -55.4028 69 -55.4023 70 -57.2933 71 -55.2422 72 -55.3450 73 -55.3948 74 -55.3249 75 -57.3337 76 -57.1776 77 -55.3211 78 -54.1845 79 -54.2379 80 -55.7620 81 -54.1495 82 -54.2003 83 -56.4642 84 -55.0500 85 -55.0427 86 -56.0571 87 -55.1974 88 -54.6346 89 -57.8829 90 -55.6131 91 -55.6189 92 -57.7319 93 -55.4251 94 -55.4526 95 -55.4346 96 -55.4139 97 -57.3605 98 -57.3081 99 -55.4620 100 -54.5589 101 -54.4465 102 -55.8792 103 -54.3278 104 -54.5337 105 -55.4786 106 -53.8054 107 -53.8683 108 -53.6687 109 -53.9956 110 -54.0650 111 -70.2737 112 -70.6323 113 -70.9111 114 -70.8779 115 -70.7021 116 -70.5779 117 -70.6074 118 -70.6999 119 -71.1988 120 -70.8122 121 -77.2689 122 -75.8449 123 -75.8203 124 -75.9502 125 -76.0079 126 -76.8711 127 -76.1011 128 -76.1929 129 -76.1444 130 -76.1556 131 -77.3067 132 -76.1003 133 -75.9486 134 -75.5362 135 -75.7626 136 -77.1983 137 -75.8601 138 -76.0287 139 -76.0157 140 -75.8879 141 -77.1469 142 -76.7044 143 -76.4568 144 -76.0724 145 -76.0003 146 -37.9626 147 -38.1197 148 -37.6277 149 -37.6384 150 -37.7626 151 -37.7699 152 -37.4819 153 -37.5180 154 -37.7596 155 -37.6612 156 -38.4098 157 -38.2171 158 -37.2898 159 -37.4163 160 -36.9697 161 -37.2944 162 -37.3451 163 -37.4379 164 -37.5815 165 -37.4463 166 -38.3033 167 -38.1273 168 -37.2462 169 -37.7254 170 -37.4184 171 -37.4442 172 -37.6338 173 -37.7291 174 -38.0430 175 -37.8657 176 -38.1801 177 -38.2706 178 -37.2800 179 -37.6917 180 -37.3873 181 -37.2112 182 -37.8918 183 -38.1229 184 -38.1980 185 -37.7473 186 -38.3382 187 -38.3732 188 -37.7095 189 -37.7500 190 -37.6094 191 -37.8289 192 -36.9026 193 -37.0607 194 -37.3356 195 -37.5873 196 -39.8471 197 -36.8196 E-fermi : -0.4050 XC(G=0): -7.3467 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9984 2.00000 2 -22.6735 2.00000 3 -22.6654 2.00000 4 -22.6268 2.00000 5 -22.6138 2.00000 6 -22.5759 2.00000 7 -22.5672 2.00000 8 -22.5430 2.00000 9 -22.4757 2.00000 10 -22.4490 2.00000 11 -22.4049 2.00000 12 -22.4024 2.00000 13 -22.3518 2.00000 14 -22.2902 2.00000 15 -22.2292 2.00000 16 -22.1025 2.00000 17 -22.0853 2.00000 18 -21.9851 2.00000 19 -21.9362 2.00000 20 -21.8984 2.00000 21 -21.8847 2.00000 22 -21.8672 2.00000 23 -21.7996 2.00000 24 -21.7459 2.00000 25 -21.4948 2.00000 26 -20.2831 2.00000 27 -19.9535 2.00000 28 -19.8898 2.00000 29 -19.8849 2.00000 30 -19.7769 2.00000 31 -19.7378 2.00000 32 -19.7365 2.00000 33 -19.6955 2.00000 34 -19.6499 2.00000 35 -19.3851 2.00000 36 -18.1720 2.00000 37 -18.1035 2.00000 38 -17.9797 2.00000 39 -17.9324 2.00000 40 -17.7561 2.00000 41 -17.2901 2.00000 42 -17.1349 2.00000 43 -17.1189 2.00000 44 -16.9824 2.00000 45 -16.9071 2.00000 46 -16.8482 2.00000 47 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146 -8.1463 2.00000 147 -8.1084 2.00000 148 -8.0793 2.00000 149 -8.0175 2.00000 150 -7.9034 2.00000 151 -7.8673 2.00000 152 -7.8477 2.00000 153 -7.8000 2.00000 154 -7.7833 2.00000 155 -7.7122 2.00000 156 -7.6715 2.00000 157 -7.6268 2.00000 158 -7.5752 2.00000 159 -7.5303 2.00000 160 -7.4254 2.00000 161 -7.3951 2.00000 162 -7.3464 2.00000 163 -7.3005 2.00000 164 -7.2172 2.00000 165 -7.1938 2.00000 166 -7.1586 2.00000 167 -7.1429 2.00000 168 -7.1229 2.00000 169 -7.1177 2.00000 170 -7.1026 2.00000 171 -7.0551 2.00000 172 -7.0321 2.00000 173 -7.0207 2.00000 174 -7.0039 2.00000 175 -6.9635 2.00000 176 -6.9368 2.00000 177 -6.9124 2.00000 178 -6.8886 2.00000 179 -6.8547 2.00000 180 -6.8232 2.00000 181 -6.8162 2.00000 182 -6.7978 2.00000 183 -6.7493 2.00000 184 -6.7421 2.00000 185 -6.6916 2.00000 186 -6.6852 2.00000 187 -6.6619 2.00000 188 -6.6384 2.00000 189 -6.5906 2.00000 190 -6.5711 2.00000 191 -6.5240 2.00000 192 -6.4802 2.00000 193 -6.4620 2.00000 194 -6.4415 2.00000 195 -6.3978 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 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.129 -4.360 -0.452 -0.033 -0.313 -0.105 -0.004 -0.070 -4.360 2.234 0.286 0.053 0.239 0.067 0.003 0.045 -0.452 0.286 1.887 -0.198 0.247 0.204 -0.039 0.035 -0.033 0.053 -0.198 1.401 0.209 -0.039 0.119 0.027 -0.313 0.239 0.247 0.209 1.524 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2468221 -16.3574069 -18.6837637 2.1175373 -1.4889191 4.3899935 in kB -13.2046563 -10.6680414 -12.1852544 1.3810242 -0.9710494 2.8630842 external PRESSURE = -12.0193174 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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entropy= -1428.6762458852 energy(sigma->0) = -1428.64360204 d Force = 0.9518763E-04[-0.924E-04, 0.283E-03] d Energy = 0.1167434E-03-0.216E-04 d Force =-0.1025332E+01[-0.103E+01,-0.103E+01] d Ewald =-0.1025333E+01 0.980E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1723174E-03 (-0.9085192E-02) number of electron 692.0000085 magnetization augmentation part 29.5093815 magnetization free energy = -0.142862745259E+04 energy without entropy= -0.142867646814E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 2) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1600430E-03 (-0.1970780E-03) number of electron 692.0000085 magnetization augmentation part 29.5092429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9360 0.9360 free energy = -0.142862761263E+04 energy without entropy= -0.142867661674E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 3) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) : 0.9966534E-05 (-0.4647619E-05) number of electron 692.0000085 magnetization augmentation part 29.5092429 magnetization free energy = -0.142862760267E+04 energy without 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3812.44617 121.84266 -2881.77944 -162.30800 2273.29902 1142.09318 Hartree 6022.51054 9692.67241 6571.41089 -296.86533 1164.22206 218.96440 E(xc) -2772.68359 -2774.42803 -2771.93857 1.04420 5.79647 4.94243 Local -10844.28365-18536.81353-12373.97466 487.00077 -3365.98441 -1280.51683 n-local -1259.72264 -1258.73623 -1258.10152 -8.24116 0.15112 -5.21891 augment 137.11368 139.31827 140.83423 -0.37963 2.27405 0.23652 Kinetic 11613.46747 11703.97919 11659.05495 -18.14796 -81.23937 -76.13456 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2299802 -16.3508671 -18.6797460 2.1028877 -1.4810562 4.3662183 in kB -13.1936723 -10.6637763 -12.1826341 1.3714700 -0.9659214 2.8475783 external PRESSURE = -12.0133609 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.494E+02 -.130E+02 -.773E+02 0.529E+02 0.142E+02 0.796E+02 -.352E+01 -.115E+01 -.228E+01 -.179E-02 0.913E-03 -.152E-02 -.568E+02 0.708E+02 -.961E+02 0.573E+02 -.714E+02 0.967E+02 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0.012458 -0.000645 0.007077 11.87013 12.78002 2.60147 -0.006908 0.008713 0.007926 11.55533 12.35117 1.32811 -0.010034 0.002836 -0.010275 12.54486 12.32542 5.32950 0.005076 0.001126 -0.007011 12.60350 13.03735 6.61072 0.003325 0.005181 -0.002121 0.19139 0.48124 6.54702 -0.000917 0.000056 -0.006055 0.67425 0.53264 5.12259 -0.000984 -0.003053 -0.006780 0.61345 1.16856 7.68193 -0.005735 -0.006709 0.012258 13.31412 0.96551 8.83111 0.002071 0.002802 -0.003166 12.14773 0.20606 8.80555 -0.001443 0.004218 0.006853 11.77924 12.89831 7.71508 -0.013541 -0.009904 0.000150 11.45319 0.31029 10.10064 0.001501 0.001769 0.002279 0.04531 1.49042 10.24587 0.008702 -0.001910 0.003665 11.91699 1.47280 12.26091 -0.002686 -0.003088 -0.016906 10.56628 1.48589 12.65611 -0.010619 0.004389 0.003106 10.19752 1.93409 0.38570 0.001266 -0.002867 0.005015 11.16795 2.39911 1.27522 -0.009359 0.000041 -0.000501 12.51418 2.36110 0.90431 -0.007087 -0.001289 0.012497 12.89009 1.88944 13.18797 0.009102 0.006155 0.005493 9.77490 3.39124 3.04384 0.007564 -0.004834 -0.012271 8.81741 4.03752 2.25424 -0.003640 0.004597 -0.014901 7.75735 4.71805 2.86146 -0.000342 -0.000551 -0.006236 7.64249 4.75518 4.24977 -0.018728 0.012085 0.006221 8.59545 4.09128 5.03558 -0.002751 0.002322 -0.000111 9.64977 3.40963 4.44111 0.005791 -0.002610 0.000956 5.41062 5.37200 5.43007 -0.007476 -0.006451 -0.001232 5.13299 6.51183 6.37935 -0.001459 -0.001413 -0.005469 6.24095 7.36762 6.37055 0.002106 -0.000791 -0.004694 7.18583 6.88092 5.34187 -0.006229 0.003081 0.007782 6.38416 8.44907 7.23692 0.001300 -0.003611 -0.007991 5.31390 8.65460 8.09567 -0.005835 -0.001819 -0.005228 4.16141 7.86675 8.05679 -0.000160 0.006475 0.003555 4.03900 6.76304 7.20885 -0.006621 -0.003289 -0.001674 3.16026 8.48723 8.97257 -0.008544 0.000609 0.004407 5.11424 9.75486 9.06895 -0.014252 -0.006037 -0.001483 3.05290 10.77830 10.04920 -0.005719 -0.002432 -0.003096 1.68856 10.93420 9.78017 0.003282 -0.005676 -0.003967 1.02077 12.10394 10.13426 -0.000450 -0.004268 -0.002662 1.72558 13.18239 10.67658 -0.007350 -0.001720 -0.003369 3.05566 12.98358 11.06140 -0.000052 -0.004975 -0.000946 3.71210 11.78658 10.77456 -0.002765 -0.007767 -0.004017 1.50747 3.62997 10.08084 0.012740 0.005360 0.032626 0.10326 3.06585 10.24728 -0.013016 -0.019881 0.007907 12.57461 3.59685 9.26530 -0.001526 0.010955 -0.011833 12.96850 4.30761 8.18280 0.012429 0.002667 -0.014855 0.90612 4.52553 7.89553 -0.006476 -0.005091 0.000942 1.86632 4.17378 8.78076 0.030979 0.007530 -0.034425 11.08484 5.87952 7.97609 0.008327 -0.003063 -0.001672 10.87381 7.00126 7.05597 0.000000 -0.002291 0.001855 11.51367 6.71022 5.84238 0.000686 -0.002253 -0.005080 12.29818 5.46423 6.03029 -0.001038 -0.011985 0.014780 11.38535 7.53139 4.72481 -0.001583 0.008605 -0.011733 10.62869 8.67945 4.93688 0.003071 -0.003214 -0.007896 10.10850 9.01605 6.18819 -0.004032 -0.001394 0.005083 10.18994 8.18428 7.29295 -0.009181 0.011775 0.007316 9.32943 10.26230 6.05940 -0.004060 0.005068 0.027015 10.09470 9.66013 3.95483 0.009880 -0.014889 0.012766 8.61183 11.68997 4.17243 -0.001048 -0.003317 0.000638 7.82278 11.57934 3.02314 0.000319 -0.005076 -0.000769 7.03516 12.65342 2.60642 -0.015468 -0.008917 -0.023769 7.03862 0.37072 3.35199 -0.001184 0.001502 -0.011823 7.87162 0.49336 4.46975 -0.000619 0.008151 0.005361 8.65878 12.90117 4.87513 -0.010198 0.007898 -0.009193 5.59119 1.73013 1.95222 0.009506 -0.008246 0.016320 4.40643 2.46322 2.06455 0.005408 0.003764 -0.009957 3.75593 2.87188 0.90337 0.006181 -0.005683 -0.013998 4.26896 2.54477 13.18205 -0.005499 -0.004686 0.009574 5.45116 1.80904 13.09468 -0.003507 -0.004766 -0.020957 6.13178 1.40743 0.70566 -0.002246 0.005827 -0.012485 12.07731 6.87328 11.02012 0.001024 -0.008056 0.002735 3.38422 8.50345 1.86137 -0.002262 -0.006159 -0.015161 6.18760 2.14833 8.89432 0.000817 -0.006107 -0.006152 8.41705 7.44740 12.40398 0.002068 0.006004 0.003046 13.37955 13.01954 4.43471 0.001828 -0.000275 0.000697 12.27681 1.05613 10.94444 0.000434 -0.006624 -0.010947 6.72117 5.62834 4.92073 0.006987 -0.010483 -0.012657 3.75857 9.65734 9.50820 -0.006547 -0.001516 -0.001798 12.04814 5.03946 7.38072 -0.002058 0.001983 -0.001686 9.30305 10.57108 4.69600 -0.009896 0.015244 -0.017035 3.79532 11.10702 6.74448 0.002438 0.010928 0.010370 12.19240 4.85939 12.18243 -0.000400 -0.002917 0.000535 12.54591 8.97470 10.14085 -0.004392 0.007360 -0.010604 3.07757 6.25715 2.47758 -0.002453 0.010090 -0.000265 3.32133 10.49572 0.61686 0.002738 0.004049 -0.001699 12.26661 11.47907 12.74242 0.000075 -0.002430 0.004477 7.74283 1.04184 10.26554 -0.003924 -0.002092 0.004324 4.81868 3.82869 8.01347 0.002033 0.000249 -0.002867 9.76175 5.74619 13.33548 -0.000854 0.002153 0.001420 6.51828 8.43472 11.41813 0.005468 0.000180 -0.004419 10.92036 2.77740 2.58728 -0.012229 0.007565 -0.009635 11.93012 11.29512 5.08789 -0.000800 0.002043 -0.003208 1.50975 1.26238 4.62132 0.001278 -0.002193 0.001274 10.34526 13.31356 10.35128 0.000982 0.003608 -0.003721 2.28308 3.69119 11.04191 -0.003202 -0.009854 -0.021095 1.22739 1.00132 10.88508 -0.005669 -0.004012 -0.000360 4.71261 4.42266 5.14016 0.000637 0.006243 -0.000647 8.17991 7.44279 4.90297 0.001627 -0.001158 -0.002573 2.02511 8.08077 9.19316 0.007308 0.006546 -0.002265 5.92385 10.59903 9.40459 0.007796 0.010666 0.002022 6.21924 1.44788 3.15278 0.009584 -0.007473 0.000664 10.53810 5.67904 9.05928 -0.004190 -0.000190 0.010606 13.04088 4.89432 5.25056 0.001035 -0.003328 -0.000863 8.77347 10.88251 6.96300 0.007498 -0.009038 -0.009812 10.23855 9.67648 2.74726 -0.002826 -0.002162 -0.002252 1.36123 9.90782 11.98629 0.002463 -0.000033 -0.001245 1.03880 5.27218 0.49336 0.000943 0.002187 -0.000976 5.22412 10.37185 2.43101 -0.006282 -0.004092 0.002425 5.39339 11.63286 4.56289 -0.000202 -0.002894 0.005769 2.21655 9.23521 6.21736 -0.004928 -0.002024 0.007512 2.05792 7.96293 4.08680 0.001519 0.005074 0.000290 6.50807 11.57999 6.73491 -0.000704 0.002043 0.001857 7.52670 0.09366 7.76209 -0.010307 0.001887 0.003903 3.61190 1.72400 8.55090 0.007191 -0.001617 0.001233 2.58862 13.15435 7.52905 -0.004972 0.003095 0.002475 5.39602 6.20435 9.71456 0.006369 0.003195 -0.003008 8.92141 3.29803 11.93467 -0.001586 -0.003392 0.001143 10.27135 7.69887 0.78485 -0.000647 0.006840 -0.002899 12.01499 9.43560 0.88458 -0.003025 0.001049 -0.003639 10.18964 11.48546 11.10876 -0.003249 -0.004786 -0.007680 8.45335 9.73750 10.97018 0.001810 -0.002688 -0.002443 1.25052 11.84207 0.15053 0.014843 -0.003672 -0.011070 1.80669 12.53381 2.47002 0.013744 0.002090 0.011550 11.06983 13.07389 3.28094 0.015169 -0.004564 -0.011045 10.51610 12.28246 1.00823 0.017931 0.001763 -0.004175 1.48023 1.82666 7.65188 0.007709 0.002160 -0.000815 10.91307 12.23492 7.74443 -0.003680 -0.003336 0.002213 9.80073 1.11172 11.97840 0.005168 0.006480 0.003017 9.14797 1.89573 0.67745 0.012880 0.005184 0.002255 13.27107 2.67787 1.62370 0.001475 -0.002131 -0.001255 0.47857 1.84820 12.93799 -0.002255 -0.001405 -0.008457 8.93483 4.07763 1.17417 -0.000650 -0.002622 0.014639 7.03356 5.25597 2.24670 0.005666 -0.010306 0.004815 8.51862 4.13300 6.12429 -0.008641 0.005324 0.005005 10.40781 2.90345 5.04089 -0.006587 0.005741 0.008876 7.25633 9.10266 7.24545 -0.005426 -0.003003 0.000845 3.14531 6.14319 7.18992 -0.001424 0.000736 0.001696 1.11266 10.13452 9.32154 -0.002091 -0.002354 0.000714 13.42254 12.12964 9.97128 -0.005521 -0.001906 0.003116 3.58623 0.31433 11.57576 0.004660 0.004025 0.006895 4.75240 11.66773 11.06449 0.003669 -0.005065 -0.000506 13.25116 3.36900 11.25896 0.006544 -0.001264 0.000495 11.51852 3.43501 9.47558 -0.007964 -0.001903 0.006342 1.17532 5.00435 6.95339 -0.005357 -0.007325 0.005675 2.91951 4.38408 8.59443 -0.020810 -0.008895 0.000300 11.81389 7.27838 3.75461 0.004308 -0.008955 -0.000659 9.74084 8.43321 8.25473 -0.001058 -0.001522 0.003492 7.80114 10.64013 2.46987 -0.003522 0.016837 0.011175 6.38434 12.53951 1.73971 0.019062 0.004006 0.023887 7.85708 1.43066 5.02239 0.005115 -0.002012 0.000844 9.28515 12.99438 5.75958 0.002816 0.000342 0.010813 4.02841 2.71728 3.05547 0.000388 0.003703 0.014882 2.83964 3.45859 0.98663 0.001171 0.001089 0.002874 5.86241 1.52834 12.12395 -0.015067 0.003826 0.020139 7.06736 0.85542 0.62181 -0.012930 0.003703 0.004347 11.29905 6.61735 10.40378 -0.002223 -0.000650 -0.001752 3.74248 2.86641 12.28502 0.005579 -0.005315 0.010120 ----------------------------------------------------------------------------------- total drift: -0.030763 -0.033547 0.039528 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6276026678 eV energy without entropy= -1428.6766437958 energy(sigma->0) = -1428.64394971 d Force = 0.3047771E-03[ 0.246E-03, 0.364E-03] d Energy = 0.3225485E-03-0.178E-04 d Force =-0.6771374E+00[-0.677E+00,-0.677E+00] d Ewald =-0.6771371E+00-0.356E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000323 1 .order -0.000305 -0.000364 -0.000246 (g-gl).g = 0.251E-02 g.g = 0.238E-02 gl.gl = 0.215E-02 g(Force) = 0.238E-02 g(Stress)= 0.000E+00 ortho =-0.342E-03 gamma = 1.16830 trial = 0.18379 opt step = 0.56853 (harmonic = 0.56853) maximal distance =0.00278181 next E = -1428.627842 (d E = -0.00056) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4344566E-03 (-0.3949128E-01) number of electron 692.0000084 magnetization augmentation part 29.5094291 magnetization free energy = -0.142862717818E+04 energy without entropy= -0.142867622124E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 2) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.6643330E-03 (-0.8348390E-03) number of electron 692.0000084 magnetization augmentation part 29.5092440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9664 0.9664 free energy = -0.142862784251E+04 energy without entropy= -0.142867689637E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.4399137E-04 (-0.2063870E-04) number of electron 692.0000084 magnetization augmentation part 29.5091830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4929 0.9854 2.0003 free energy = -0.142862779852E+04 energy without entropy= -0.142867688181E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1771848E-05 (-0.9745912E-05) number of electron 692.0000084 magnetization augmentation part 29.5091830 magnetization free energy = -0.142862780029E+04 energy without entropy= -0.142867685419E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1536 2 -55.2439 3 -55.2621 4 -57.1731 5 -55.1091 6 -55.3132 7 -55.3281 8 -55.2119 9 -57.2519 10 -57.2724 11 -55.3626 12 -54.4459 13 -54.3272 14 -55.8770 15 -54.3778 16 -54.4955 17 -55.6852 18 -54.2630 19 -54.3669 20 -55.4076 21 -54.4201 22 -54.2564 23 -57.4288 24 -55.5368 25 -55.5335 26 -57.4708 27 -55.4375 28 -55.5439 29 -55.5080 30 -55.3551 31 -57.4053 32 -57.4530 33 -55.3268 34 -54.1341 35 -54.0842 36 -55.4447 37 -53.8914 38 -54.1548 39 -55.5869 40 -54.1507 41 -54.3211 42 -55.2712 43 -54.2838 44 -54.1437 45 -57.3200 46 -55.3457 47 -55.4276 48 -57.3133 49 -55.2960 50 -55.4990 51 -55.2681 52 -55.2131 53 -56.9567 54 -57.5109 55 -55.3830 56 -54.2136 57 -54.3067 58 -55.7131 59 -54.1861 60 -54.2841 61 -55.9912 62 -54.4022 63 -54.5747 64 -55.4185 65 -54.6773 66 -54.5167 67 -57.2331 68 -55.4016 69 -55.4010 70 -57.2937 71 -55.2413 72 -55.3444 73 -55.3941 74 -55.3232 75 -57.3329 76 -57.1757 77 -55.3193 78 -54.1829 79 -54.2368 80 -55.7606 81 -54.1480 82 -54.1983 83 -56.4623 84 -55.0503 85 -55.0431 86 -56.0578 87 -55.1969 88 -54.6336 89 -57.8833 90 -55.6146 91 -55.6208 92 -57.7328 93 -55.4253 94 -55.4533 95 -55.4355 96 -55.4140 97 -57.3623 98 -57.3075 99 -55.4612 100 -54.5580 101 -54.4442 102 -55.8776 103 -54.3269 104 -54.5329 105 -55.4777 106 -53.8059 107 -53.8688 108 -53.6679 109 -53.9948 110 -54.0649 111 -70.2777 112 -70.6290 113 -70.9120 114 -70.8792 115 -70.7013 116 -70.5759 117 -70.6107 118 -70.7007 119 -71.1993 120 -70.8128 121 -77.2679 122 -75.8443 123 -75.8154 124 -75.9540 125 -76.0088 126 -76.8733 127 -76.1024 128 -76.1924 129 -76.1443 130 -76.1562 131 -77.3085 132 -76.1007 133 -75.9489 134 -75.5392 135 -75.7623 136 -77.1974 137 -75.8619 138 -76.0272 139 -76.0147 140 -75.8821 141 -77.1428 142 -76.7011 143 -76.4556 144 -76.0763 145 -75.9990 146 -37.9620 147 -38.1221 148 -37.6287 149 -37.6370 150 -37.7618 151 -37.7750 152 -37.4791 153 -37.5155 154 -37.7573 155 -37.6594 156 -38.4170 157 -38.2236 158 -37.2894 159 -37.4129 160 -36.9688 161 -37.2930 162 -37.3420 163 -37.4342 164 -37.5840 165 -37.4510 166 -38.2960 167 -38.1279 168 -37.2484 169 -37.7270 170 -37.4163 171 -37.4502 172 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----------------------------------------------------------------------------------- total drift: -0.023702 -0.029042 0.067323 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6278002912 eV energy without entropy= -1428.6768541903 energy(sigma->0) = -1428.64415159 d Force = 0.1179231E-03[-0.279E-03, 0.515E-03] d Energy = 0.1976234E-03-0.797E-04 d Force =-0.1416210E+01[-0.142E+01,-0.142E+01] d Ewald =-0.1416210E+01-0.324E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6717839E-04 (-0.4861586E-02) number of electron 692.0000084 magnetization augmentation part 29.5092290 magnetization free energy = -0.142862773134E+04 energy without entropy= -0.142867682474E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 2) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.8156651E-04 (-0.1046299E-03) number of electron 692.0000084 magnetization augmentation part 29.5092624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9203 0.9203 free energy = -0.142862781291E+04 energy without entropy= -0.142867690188E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 3) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.7353243E-05 (-0.2304472E-05) number of electron 692.0000084 magnetization augmentation part 29.5092624 magnetization free energy = -0.142862780555E+04 energy without entropy= -0.142867689661E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1535 2 -55.2440 3 -55.2621 4 -57.1733 5 -55.1091 6 -55.3131 7 -55.3282 8 -55.2123 9 -57.2519 10 -57.2725 11 -55.3627 12 -54.4458 13 -54.3273 14 -55.8769 15 -54.3775 16 -54.4954 17 -55.6855 18 -54.2633 19 -54.3672 20 -55.4079 21 -54.4202 22 -54.2566 23 -57.4283 24 -55.5371 25 -55.5337 26 -57.4708 27 -55.4379 28 -55.5439 29 -55.5080 30 -55.3556 31 -57.4050 32 -57.4529 33 -55.3266 34 -54.1342 35 -54.0841 36 -55.4440 37 -53.8913 38 -54.1548 39 -55.5864 40 -54.1505 41 -54.3211 42 -55.2708 43 -54.2835 44 -54.1434 45 -57.3201 46 -55.3456 47 -55.4276 48 -57.3135 49 -55.2956 50 -55.4987 51 -55.2679 52 -55.2127 53 -56.9561 54 -57.5110 55 -55.3830 56 -54.2139 57 -54.3066 58 -55.7127 59 -54.1860 60 -54.2842 61 -55.9912 62 -54.4025 63 -54.5748 64 -55.4189 65 -54.6773 66 -54.5166 67 -57.2325 68 -55.4016 69 -55.4010 70 -57.2934 71 -55.2412 72 -55.3440 73 -55.3939 74 -55.3236 75 -57.3326 76 -57.1756 77 -55.3194 78 -54.1831 79 -54.2370 80 -55.7607 81 -54.1481 82 -54.1985 83 -56.4628 84 -55.0502 85 -55.0428 86 -56.0576 87 -55.1969 88 -54.6338 89 -57.8832 90 -55.6143 91 -55.6204 92 -57.7325 93 -55.4253 94 -55.4532 95 -55.4354 96 -55.4142 97 -57.3619 98 -57.3078 99 -55.4618 100 -54.5583 101 -54.4451 102 -55.8786 103 -54.3275 104 -54.5333 105 -55.4787 106 -53.8064 107 -53.8692 108 -53.6687 109 -53.9953 110 -54.0655 111 -70.2766 112 -70.6293 113 -70.9119 114 -70.8787 115 -70.7014 116 -70.5760 117 -70.6103 118 -70.7000 119 -71.1991 120 -70.8128 121 -77.2674 122 -75.8452 123 -75.8158 124 -75.9539 125 -76.0087 126 -76.8727 127 -76.1022 128 -76.1914 129 -76.1446 130 -76.1554 131 -77.3067 132 -76.1007 133 -75.9491 134 -75.5395 135 -75.7619 136 -77.1965 137 -75.8621 138 -76.0268 139 -76.0156 140 -75.8818 141 -77.1446 142 -76.7027 143 -76.4558 144 -76.0761 145 -75.9986 146 -37.9624 147 -38.1214 148 -37.6287 149 -37.6369 150 -37.7618 151 -37.7741 152 -37.4798 153 -37.5155 154 -37.7572 155 -37.6599 156 -38.4146 157 -38.2217 158 -37.2897 159 -37.4134 160 -36.9689 161 -37.2937 162 -37.3426 163 -37.4350 164 -37.5839 165 -37.4502 166 -38.2983 167 -38.1280 168 -37.2477 169 -37.7264 170 -37.4175 171 -37.4491 172 -37.6299 173 -37.7300 174 -38.0414 175 -37.8669 176 -38.1807 177 -38.2720 178 -37.2763 179 -37.6881 180 -37.3854 181 -37.2110 182 -37.8856 183 -38.1263 184 -38.1979 185 -37.7456 186 -38.3405 187 -38.3736 188 -37.7107 189 -37.7508 190 -37.6070 191 -37.8256 192 -36.9046 193 -37.0639 194 -37.3393 195 -37.5934 196 -39.8488 197 -36.8203 E-fermi : -0.4054 XC(G=0): -7.3467 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9938 2.00000 2 -22.6732 2.00000 3 -22.6642 2.00000 4 -22.6273 2.00000 5 -22.6148 2.00000 6 -22.5759 2.00000 7 -22.5642 2.00000 8 -22.5436 2.00000 9 -22.4700 2.00000 10 -22.4497 2.00000 11 -22.4047 2.00000 12 -22.4024 2.00000 13 -22.3482 2.00000 14 -22.2938 2.00000 15 -22.2263 2.00000 16 -22.1029 2.00000 17 -22.0854 2.00000 18 -21.9865 2.00000 19 -21.9374 2.00000 20 -21.9016 2.00000 21 -21.8781 2.00000 22 -21.8668 2.00000 23 -21.8006 2.00000 24 -21.7398 2.00000 25 -21.4946 2.00000 26 -20.2817 2.00000 27 -19.9552 2.00000 28 -19.8905 2.00000 29 -19.8850 2.00000 30 -19.7769 2.00000 31 -19.7362 2.00000 32 -19.7354 2.00000 33 -19.6974 2.00000 34 -19.6499 2.00000 35 -19.3868 2.00000 36 -18.1735 2.00000 37 -18.1038 2.00000 38 -17.9805 2.00000 39 -17.9330 2.00000 40 -17.7575 2.00000 41 -17.2900 2.00000 42 -17.1349 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Kinetic 11613.45224 11703.96505 11659.17379 -18.13261 -81.19053 -76.14072 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1820388 -16.3385413 -18.6775994 2.0715415 -1.4672506 4.3212495 in kB -13.1624057 -10.6557375 -12.1812342 1.3510265 -0.9569176 2.8182504 external PRESSURE = -11.9997925 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) 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-0.001791 -0.004736 0.000516 10.91287 12.23512 7.74426 -0.002872 -0.002734 0.001971 9.80061 1.11228 11.97823 0.002854 0.004833 0.000615 9.14749 1.89625 0.67716 0.013411 0.004790 0.001339 13.27078 2.67801 1.62347 -0.001265 -0.003397 -0.004045 0.47827 1.84782 12.93795 0.004134 -0.001400 -0.010369 8.93426 4.07758 1.17379 -0.000288 -0.003418 0.023973 7.03267 5.25560 2.24631 0.005614 -0.009542 0.003425 8.51826 4.13317 6.12389 -0.008882 0.005903 0.001583 10.40776 2.90368 5.04060 -0.008685 0.007258 0.008718 7.25599 9.10261 7.24510 -0.004371 -0.001871 0.001489 3.14532 6.14260 7.18945 -0.006057 -0.001360 0.002374 1.11230 10.13423 9.32111 -0.000411 -0.000777 0.002023 13.42197 12.12923 9.97124 -0.000907 -0.002163 0.003596 3.58597 0.31387 11.57560 0.003528 0.001129 0.004902 4.75209 11.66735 11.06394 0.005802 -0.005669 0.000049 13.25175 3.36911 11.25907 0.011028 -0.006284 -0.012940 11.51867 3.43543 9.47618 -0.014684 -0.003326 0.006910 1.17518 5.00401 6.95320 -0.006320 -0.006142 0.004699 2.91966 4.38323 8.59348 -0.022911 -0.009157 0.000630 11.81354 7.27851 3.75484 0.006236 -0.011124 -0.003496 9.74137 8.43292 8.25515 -0.003161 0.000069 0.004767 7.80101 10.64030 2.46989 -0.003839 0.013071 0.008827 6.38456 12.53990 1.73971 0.017341 0.003794 0.022472 7.85730 1.43103 5.02254 0.005550 -0.008563 -0.002319 9.28510 12.99442 5.75966 0.000469 -0.000436 0.007497 4.02916 2.71769 3.05558 -0.001514 0.004823 0.019032 2.83967 3.45900 0.98729 -0.001669 0.002755 0.001948 5.86155 1.52797 12.12432 -0.012863 0.002103 0.010981 7.06696 0.85509 0.62162 -0.004480 -0.000906 0.003416 11.29924 6.61697 10.40426 -0.001504 0.000582 -0.002625 3.74183 2.86613 12.28572 0.004720 -0.004646 0.005647 ----------------------------------------------------------------------------------- total drift: -0.020593 -0.038560 0.056552 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6278055542 eV energy without entropy= -1428.6768966143 energy(sigma->0) = -1428.64416924 d Force = 0.3203526E-04[-0.341E-04, 0.981E-04] d Energy = 0.5263028E-05 0.268E-04 d Force = 0.4976149E+00[ 0.498E+00, 0.498E+00] d Ewald = 0.4976148E+00 0.780E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2552450E-03 (-0.7722096E-02) number of electron 692.0000084 magnetization augmentation part 29.5100314 magnetization free energy = -0.142862806815E+04 energy without entropy= -0.142867707539E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1422024E-03 (-0.1770383E-03) number of electron 692.0000084 magnetization augmentation part 29.5101604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9093 0.9093 free energy = -0.142862821035E+04 energy without entropy= -0.142867721864E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 3) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) : 0.1182836E-04 (-0.4178329E-05) number of electron 692.0000084 magnetization augmentation part 29.5100872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4631 1.0053 1.9209 free energy = -0.142862819853E+04 energy without entropy= -0.142867717444E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 4) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.2280336E-05 (-0.1989294E-05) number of electron 692.0000084 magnetization augmentation part 29.5100872 magnetization free energy = -0.142862819625E+04 energy without entropy= -0.142867713460E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1524 2 -55.2438 3 -55.2620 4 -57.1733 5 -55.1089 6 -55.3128 7 -55.3279 8 -55.2120 9 -57.2525 10 -57.2728 11 -55.3640 12 -54.4467 13 -54.3283 14 -55.8775 15 -54.3787 16 -54.4966 17 -55.6856 18 -54.2630 19 -54.3667 20 -55.4077 21 -54.4199 22 -54.2564 23 -57.4284 24 -55.5376 25 -55.5341 26 -57.4710 27 -55.4383 28 -55.5443 29 -55.5084 30 -55.3559 31 -57.4045 32 -57.4524 33 -55.3260 34 -54.1337 35 -54.0835 36 -55.4437 37 -53.8909 38 -54.1544 39 -55.5860 40 -54.1503 41 -54.3211 42 -55.2703 43 -54.2828 44 -54.1427 45 -57.3200 46 -55.3453 47 -55.4271 48 -57.3136 49 -55.2951 50 -55.4981 51 -55.2674 52 -55.2125 53 -56.9554 54 -57.5108 55 -55.3828 56 -54.2136 57 -54.3062 58 -55.7127 59 -54.1859 60 -54.2843 61 -55.9914 62 -54.4015 63 -54.5739 64 -55.4178 65 -54.6767 66 -54.5160 67 -57.2321 68 -55.4019 69 -55.4013 70 -57.2930 71 -55.2415 72 -55.3441 73 -55.3942 74 -55.3240 75 -57.3328 76 -57.1755 77 -55.3197 78 -54.1833 79 -54.2374 80 -55.7612 81 -54.1486 82 -54.1987 83 -56.4645 84 -55.0497 85 -55.0424 86 -56.0574 87 -55.1957 88 -54.6328 89 -57.8834 90 -55.6142 91 -55.6202 92 -57.7322 93 -55.4251 94 -55.4534 95 -55.4356 96 -55.4140 97 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-38.0407 175 -37.8665 176 -38.1815 177 -38.2733 178 -37.2776 179 -37.6884 180 -37.3839 181 -37.2105 182 -37.8861 183 -38.1232 184 -38.1978 185 -37.7515 186 -38.3408 187 -38.3751 188 -37.7113 189 -37.7563 190 -37.6085 191 -37.8239 192 -36.9020 193 -37.0633 194 -37.3429 195 -37.5925 196 -39.8473 197 -36.8212 E-fermi : -0.4046 XC(G=0): -7.3466 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9949 2.00000 2 -22.6750 2.00000 3 -22.6636 2.00000 4 -22.6268 2.00000 5 -22.6176 2.00000 6 -22.5754 2.00000 7 -22.5680 2.00000 8 -22.5436 2.00000 9 -22.4724 2.00000 10 -22.4497 2.00000 11 -22.4048 2.00000 12 -22.4025 2.00000 13 -22.3501 2.00000 14 -22.2944 2.00000 15 -22.2274 2.00000 16 -22.1022 2.00000 17 -22.0852 2.00000 18 -21.9874 2.00000 19 -21.9371 2.00000 20 -21.9013 2.00000 21 -21.8806 2.00000 22 -21.8679 2.00000 23 -21.8004 2.00000 24 -21.7420 2.00000 25 -21.5037 2.00000 26 -20.2828 2.00000 27 -19.9548 2.00000 28 -19.8894 2.00000 29 -19.8831 2.00000 30 -19.7773 2.00000 31 -19.7368 2.00000 32 -19.7364 2.00000 33 -19.6971 2.00000 34 -19.6505 2.00000 35 -19.3861 2.00000 36 -18.1726 2.00000 37 -18.1043 2.00000 38 -17.9798 2.00000 39 -17.9330 2.00000 40 -17.7570 2.00000 41 -17.2895 2.00000 42 -17.1343 2.00000 43 -17.1184 2.00000 44 -16.9811 2.00000 45 -16.9079 2.00000 46 -16.8494 2.00000 47 -16.7674 2.00000 48 -16.6906 2.00000 49 -16.5929 2.00000 50 -16.4120 2.00000 51 -16.0278 2.00000 52 -15.9573 2.00000 53 -15.8623 2.00000 54 -15.7567 2.00000 55 -15.6265 2.00000 56 -15.3681 2.00000 57 -15.2818 2.00000 58 -15.2539 2.00000 59 -15.0704 2.00000 60 -15.0127 2.00000 61 -14.9955 2.00000 62 -14.7872 2.00000 63 -14.7571 2.00000 64 -14.7261 2.00000 65 -14.4258 2.00000 66 -14.3408 2.00000 67 -14.2912 2.00000 68 -14.2236 2.00000 69 -14.1990 2.00000 70 -14.1785 2.00000 71 -14.0895 2.00000 72 -14.0309 2.00000 73 -13.9921 2.00000 74 -13.9737 2.00000 75 -13.9298 2.00000 76 -13.8705 2.00000 77 -13.7153 2.00000 78 -13.6553 2.00000 79 -13.4937 2.00000 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2.00000 129 -9.3291 2.00000 130 -9.2192 2.00000 131 -9.1764 2.00000 132 -9.1186 2.00000 133 -9.0997 2.00000 134 -9.0460 2.00000 135 -8.9516 2.00000 136 -8.8646 2.00000 137 -8.8197 2.00000 138 -8.8018 2.00000 139 -8.7891 2.00000 140 -8.7119 2.00000 141 -8.7010 2.00000 142 -8.4660 2.00000 143 -8.4019 2.00000 144 -8.3537 2.00000 145 -8.2855 2.00000 146 -8.1467 2.00000 147 -8.1088 2.00000 148 -8.0782 2.00000 149 -8.0171 2.00000 150 -7.9028 2.00000 151 -7.8668 2.00000 152 -7.8476 2.00000 153 -7.8004 2.00000 154 -7.7840 2.00000 155 -7.7127 2.00000 156 -7.6716 2.00000 157 -7.6269 2.00000 158 -7.5752 2.00000 159 -7.5309 2.00000 160 -7.4255 2.00000 161 -7.3950 2.00000 162 -7.3460 2.00000 163 -7.3010 2.00000 164 -7.2176 2.00000 165 -7.1939 2.00000 166 -7.1585 2.00000 167 -7.1435 2.00000 168 -7.1228 2.00000 169 -7.1193 2.00000 170 -7.1042 2.00000 171 -7.0546 2.00000 172 -7.0326 2.00000 173 -7.0201 2.00000 174 -7.0038 2.00000 175 -6.9642 2.00000 176 -6.9371 2.00000 177 -6.9121 2.00000 178 -6.8893 2.00000 179 -6.8547 2.00000 180 -6.8242 2.00000 181 -6.8163 2.00000 182 -6.7981 2.00000 183 -6.7496 2.00000 184 -6.7420 2.00000 185 -6.6916 2.00000 186 -6.6855 2.00000 187 -6.6618 2.00000 188 -6.6384 2.00000 189 -6.5909 2.00000 190 -6.5702 2.00000 191 -6.5236 2.00000 192 -6.4803 2.00000 193 -6.4617 2.00000 194 -6.4413 2.00000 195 -6.3977 2.00000 196 -6.3842 2.00000 197 -6.3791 2.00000 198 -6.3578 2.00000 199 -6.3372 2.00000 200 -6.2948 2.00000 201 -6.2699 2.00000 202 -6.2269 2.00000 203 -6.1956 2.00000 204 -6.1802 2.00000 205 -6.1459 2.00000 206 -6.1258 2.00000 207 -6.1066 2.00000 208 -6.1015 2.00000 209 -6.0520 2.00000 210 -6.0251 2.00000 211 -6.0037 2.00000 212 -5.9957 2.00000 213 -5.9521 2.00000 214 -5.9450 2.00000 215 -5.9184 2.00000 216 -5.9081 2.00000 217 -5.8923 2.00000 218 -5.8693 2.00000 219 -5.8513 2.00000 220 -5.8299 2.00000 221 -5.7985 2.00000 222 -5.7709 2.00000 223 -5.7551 2.00000 224 -5.7125 2.00000 225 -5.6895 2.00000 226 -5.6821 2.00000 227 -5.6376 2.00000 228 -5.6195 2.00000 229 -5.5784 2.00000 230 -5.5503 2.00000 231 -5.5331 2.00000 232 -5.5184 2.00000 233 -5.5164 2.00000 234 -5.4612 2.00000 235 -5.4501 2.00000 236 -5.4024 2.00000 237 -5.3816 2.00000 238 -5.3584 2.00000 239 -5.3298 2.00000 240 -5.3083 2.00000 241 -5.2860 2.00000 242 -5.2575 2.00000 243 -5.2414 2.00000 244 -5.2046 2.00000 245 -5.1942 2.00000 246 -5.1778 2.00000 247 -5.1185 2.00000 248 -5.1052 2.00000 249 -5.0912 2.00000 250 -5.0803 2.00000 251 -5.0573 2.00000 252 -5.0107 2.00000 253 -4.9791 2.00000 254 -4.9638 2.00000 255 -4.9412 2.00000 256 -4.9199 2.00000 257 -4.8544 2.00000 258 -4.8424 2.00000 259 -4.8175 2.00000 260 -4.7840 2.00000 261 -4.7691 2.00000 262 -4.7395 2.00000 263 -4.6960 2.00000 264 -4.6452 2.00000 265 -4.6309 2.00000 266 -4.5627 2.00000 267 -4.4907 2.00000 268 -4.3974 2.00000 269 -4.3463 2.00000 270 -4.3182 2.00000 271 -4.2977 2.00000 272 -4.1483 2.00000 273 -4.1422 2.00000 274 -4.1135 2.00000 275 -4.0810 2.00000 276 -3.9922 2.00000 277 -3.9911 2.00000 278 -3.8672 2.00000 279 -3.8115 2.00000 280 -3.7141 2.00000 281 -3.6050 2.00000 282 -3.5635 2.00000 283 -3.4556 2.00000 284 -3.4470 2.00000 285 -3.4239 2.00000 286 -3.4119 2.00000 287 -3.2745 2.00000 288 -3.1398 2.00000 289 -3.0572 2.00000 290 -2.9868 2.00000 291 -2.9373 2.00000 292 -2.9107 2.00000 293 -2.8718 2.00000 294 -2.8689 2.00000 295 -2.8491 2.00000 296 -2.8117 2.00000 297 -2.7845 2.00000 298 -2.7540 2.00000 299 -2.7430 2.00000 300 -2.6838 2.00000 301 -2.6399 2.00000 302 -2.6311 2.00000 303 -2.6022 2.00000 304 -2.5649 2.00000 305 -2.5149 2.00000 306 -2.4953 2.00000 307 -2.4762 2.00000 308 -2.3950 2.00000 309 -2.3800 2.00000 310 -2.3772 2.00000 311 -2.3580 2.00000 312 -2.3249 2.00000 313 -2.3059 2.00000 314 -2.2932 2.00000 315 -2.2379 2.00000 316 -2.2216 2.00000 317 -2.1900 2.00000 318 -2.0770 2.00000 319 -1.9891 2.00000 320 -1.9397 2.00000 321 -1.8963 2.00000 322 -1.8669 2.00000 323 -1.8530 2.00000 324 -1.8203 2.00000 325 -1.8073 2.00000 326 -1.7925 2.00000 327 -1.7784 2.00000 328 -1.7485 2.00000 329 -1.6938 2.00000 330 -1.6478 2.00000 331 -1.6391 2.00000 332 -1.5651 2.00000 333 -1.5553 2.00000 334 -1.5085 2.00000 335 -1.5040 2.00000 336 -1.4706 2.00000 337 -1.4575 2.00000 338 -1.4134 2.00000 339 -1.3953 2.00000 340 -1.3219 2.00000 341 -1.2101 2.00000 342 -0.8989 2.00263 343 -0.7290 2.04409 344 -0.6450 2.07075 345 -0.5616 1.97222 346 -0.5419 1.91031 347 0.4822 -0.00000 348 0.5905 -0.00000 349 0.7873 -0.00000 350 0.8438 -0.00000 351 1.0187 -0.00000 352 1.1454 -0.00000 353 1.5998 -0.00000 354 1.6262 -0.00000 355 1.7723 -0.00000 356 1.7950 -0.00000 357 1.8409 -0.00000 358 1.9122 -0.00000 359 1.9234 -0.00000 360 2.1146 -0.00000 361 2.1750 -0.00000 362 2.6794 -0.00000 363 2.9209 -0.00000 364 3.0173 -0.00000 365 3.0287 -0.00000 366 3.0749 -0.00000 367 3.1722 -0.00000 368 3.1899 -0.00000 369 3.2293 -0.00000 370 3.3016 -0.00000 371 3.3174 -0.00000 372 3.3547 -0.00000 373 3.3818 -0.00000 374 3.4799 -0.00000 375 3.5473 -0.00000 376 3.5479 -0.00000 377 3.5842 -0.00000 378 3.6078 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0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.127 -4.359 -0.451 -0.033 -0.312 -0.105 -0.004 -0.069 -4.359 2.233 0.285 0.053 0.239 0.067 0.003 0.045 -0.451 0.285 1.887 -0.198 0.247 0.204 -0.039 0.035 -0.033 0.053 -0.198 1.401 0.209 -0.039 0.119 0.027 -0.312 0.239 0.247 0.209 1.524 0.035 0.028 0.130 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3812.14112 122.64370 -2881.15174 -161.40184 2273.23316 1142.86988 Hartree 6022.85174 9693.46098 6571.95432 -296.19421 1164.29002 219.42646 E(xc) -2772.70455 -2774.44783 -2771.95692 1.04492 5.79538 4.94413 Local -10844.86559-18538.36162-12375.17570 485.43446 -3366.00046 -1281.72335 n-local -1259.75267 -1258.77254 -1258.14916 -8.23991 0.15571 -5.22266 augment 137.11548 139.31932 140.84084 -0.37973 2.27424 0.23395 Kinetic 11613.55323 11704.04936 11659.24999 -18.14629 -81.18553 -76.18234 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1291037 -16.2942321 -18.5740008 2.1173960 -1.4374792 4.3460648 in kB -13.1278822 -10.6268398 -12.1136688 1.3809321 -0.9375012 2.8344345 external PRESSURE = -11.9561303 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 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-.180E+01 0.484E+01 -.190E-03 0.244E-04 -.379E-03 ----------------------------------------------------------------------------------------------- 0.101E+02 0.423E+01 0.597E+02 0.604E-12 0.700E-12 -.156E-12 -.101E+02 -.426E+01 -.597E+02 -.402E-02 -.885E-02 -.145E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61483 5.98273 11.94057 -0.001750 -0.001990 -0.003496 0.30476 6.68478 12.54475 0.000148 -0.004574 0.004481 0.39513 7.95713 11.96194 0.000272 -0.002526 0.003277 12.78924 8.06922 10.92679 0.002218 0.005366 -0.001442 1.31667 8.90187 12.39880 0.002263 0.003272 0.002424 2.12188 8.49056 13.45483 0.004839 0.005657 0.001395 2.04251 7.21043 0.48345 0.004404 0.000394 0.005233 1.13809 6.25578 0.03432 0.001572 0.001842 0.007015 2.88399 7.18487 1.70740 -0.001001 0.006892 -0.000998 3.01153 9.32379 0.76095 0.001366 0.000196 0.004590 3.64899 9.08415 3.13359 -0.002917 -0.002096 -0.011369 4.58804 10.10451 3.27285 0.001328 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----------------------------------------------------------------------------------- total drift: -0.028344 -0.033114 0.058427 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6281962462 eV energy without entropy= -1428.6771345951 energy(sigma->0) = -1428.64450903 d Force = 0.3828128E-03[ 0.238E-03, 0.527E-03] d Energy = 0.3906920E-03-0.788E-05 d Force =-0.8152024E+00[-0.815E+00,-0.815E+00] d Ewald =-0.8152022E+00-0.140E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000391 1 .order -0.000383 -0.000527 -0.000238 (g-gl).g = 0.152E-02 g.g = 0.210E-02 gl.gl = 0.238E-02 g(Force) = 0.210E-02 g(Stress)= 0.000E+00 ortho = 0.252E-03 gamma = 0.63872 trial = 0.23369 opt step = 0.42624 (harmonic = 0.42624) maximal distance =0.00139840 next E = -1428.628287 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3505072E-04 (-0.5205754E-02) number of electron 692.0000083 magnetization augmentation part 29.5107419 magnetization free energy = -0.142862823358E+04 energy without entropy= -0.142867706452E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.9201217E-04 (-0.1153377E-03) number of electron 692.0000083 magnetization augmentation part 29.5108580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 0.9583 free energy = -0.142862832559E+04 energy without entropy= -0.142867715721E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 3) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.7163355E-05 (-0.2738952E-05) number of electron 692.0000083 magnetization augmentation part 29.5108580 magnetization free energy = -0.142862831843E+04 energy without entropy= -0.142867710396E+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 -57.1525 2 -55.2439 3 -55.2620 4 -57.1732 5 -55.1089 6 -55.3123 7 -55.3276 8 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----------------------------------------------------------------------------------- total drift: -0.027157 -0.033314 0.045288 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6283184261 eV energy without entropy= -1428.6771039628 energy(sigma->0) = -1428.64458027 d Force = 0.1157600E-03[ 0.352E-04, 0.196E-03] d Energy = 0.1221799E-03-0.642E-05 d Force =-0.6718852E+00[-0.672E+00,-0.672E+00] d Ewald =-0.6718854E+00 0.152E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1822909E-03 (-0.6694409E-02) number of electron 692.0000081 magnetization augmentation part 29.5105123 magnetization free energy = -0.142862850788E+04 energy without entropy= -0.142867729737E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1108484E-03 (-0.1417842E-03) number of electron 692.0000081 magnetization augmentation part 29.5103889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0058 1.0058 free energy = -0.142862861873E+04 energy without entropy= -0.142867737080E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 3) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.9102558E-05 (-0.4046900E-05) number of electron 692.0000081 magnetization augmentation part 29.5103889 magnetization free energy = -0.142862860963E+04 energy without entropy= -0.142867735113E+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 -57.1519 2 -55.2443 3 -55.2626 4 -57.1736 5 -55.1093 6 -55.3127 7 -55.3281 8 -55.2126 9 -57.2536 10 -57.2737 11 -55.3656 12 -54.4478 13 -54.3295 14 -55.8789 15 -54.3803 16 -54.4981 17 -55.6862 18 -54.2637 19 -54.3666 20 -55.4078 21 -54.4203 22 -54.2574 23 -57.4280 24 -55.5382 25 -55.5346 26 -57.4710 27 -55.4388 28 -55.5446 29 -55.5088 30 -55.3565 31 -57.4039 32 -57.4518 33 -55.3248 34 -54.1330 35 -54.0828 36 -55.4432 37 -53.8905 38 -54.1537 39 -55.5852 40 -54.1500 41 -54.3210 42 -55.2696 43 -54.2818 44 -54.1416 45 -57.3196 46 -55.3444 47 -55.4260 48 -57.3134 49 -55.2939 50 -55.4971 51 -55.2663 52 -55.2118 53 -56.9545 54 -57.5110 55 -55.3817 56 -54.2129 57 -54.3050 58 -55.7124 59 -54.1848 60 -54.2837 61 -55.9912 62 -54.4006 63 -54.5729 64 -55.4165 65 -54.6756 66 -54.5152 67 -57.2317 68 -55.4026 69 -55.4021 70 -57.2929 71 -55.2418 72 -55.3445 73 -55.3952 74 -55.3253 75 -57.3339 76 -57.1759 77 -55.3209 78 -54.1847 79 -54.2389 80 -55.7625 81 -54.1496 82 -54.1995 83 -56.4656 84 -55.0500 85 -55.0425 86 -56.0583 87 -55.1957 88 -54.6340 89 -57.8850 90 -55.6136 91 -55.6195 92 -57.7320 93 -55.4250 94 -55.4534 95 -55.4360 96 -55.4141 97 -57.3604 98 -57.3061 99 -55.4606 100 -54.5564 101 -54.4433 102 -55.8793 103 -54.3271 104 -54.5325 105 -55.4784 106 -53.8056 107 -53.8685 108 -53.6670 109 -53.9929 110 -54.0642 111 -70.2742 112 -70.6337 113 -70.9101 114 -70.8755 115 -70.7031 116 -70.5782 117 -70.6079 118 -70.7017 119 -71.2021 120 -70.8081 121 -77.2677 122 -75.8438 123 -75.8186 124 -75.9545 125 -76.0092 126 -76.8724 127 -76.1017 128 -76.1916 129 -76.1437 130 -76.1543 131 -77.3074 132 -76.0998 133 -75.9487 134 -75.5362 135 -75.7672 136 -77.1986 137 -75.8614 138 -76.0276 139 -76.0169 140 -75.8838 141 -77.1497 142 -76.7055 143 -76.4554 144 -76.0754 145 -75.9973 146 -37.9640 147 -38.1244 148 -37.6313 149 -37.6400 150 -37.7622 151 -37.7735 152 -37.4806 153 -37.5207 154 -37.7606 155 -37.6575 156 -38.4119 157 -38.2202 158 -37.2897 159 -37.4172 160 -36.9709 161 -37.2927 162 -37.3392 163 -37.4335 164 -37.5843 165 -37.4500 166 -38.2979 167 -38.1289 168 -37.2494 169 -37.7293 170 -37.4186 171 -37.4457 172 -37.6385 173 -37.7310 174 -38.0394 175 -37.8650 176 -38.1810 177 -38.2723 178 -37.2809 179 -37.6897 180 -37.3829 181 -37.2097 182 -37.8907 183 -38.1196 184 -38.2003 185 -37.7576 186 -38.3404 187 -38.3755 188 -37.7122 189 -37.7600 190 -37.6098 191 -37.8226 192 -36.8983 193 -37.0622 194 -37.3449 195 -37.5890 196 -39.8469 197 -36.8225 E-fermi : -0.4037 XC(G=0): -7.3465 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9968 2.00000 2 -22.6771 2.00000 3 -22.6629 2.00000 4 -22.6265 2.00000 5 -22.6204 2.00000 6 -22.5747 2.00000 7 -22.5726 2.00000 8 -22.5418 2.00000 9 -22.4725 2.00000 10 -22.4492 2.00000 11 -22.4052 2.00000 12 -22.4028 2.00000 13 -22.3512 2.00000 14 -22.2949 2.00000 15 -22.2271 2.00000 16 -22.1024 2.00000 17 -22.0846 2.00000 18 -21.9856 2.00000 19 -21.9366 2.00000 20 -21.9010 2.00000 21 -21.8814 2.00000 22 -21.8674 2.00000 23 -21.8000 2.00000 24 -21.7421 2.00000 25 -21.5016 2.00000 26 -20.2856 2.00000 27 -19.9536 2.00000 28 -19.8876 2.00000 29 -19.8802 2.00000 30 -19.7780 2.00000 31 -19.7386 2.00000 32 -19.7379 2.00000 33 -19.6970 2.00000 34 -19.6521 2.00000 35 -19.3853 2.00000 36 -18.1713 2.00000 37 -18.1043 2.00000 38 -17.9788 2.00000 39 -17.9332 2.00000 40 -17.7567 2.00000 41 -17.2893 2.00000 42 -17.1342 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energy TOTEN = -1428.6286096262 eV energy without entropy= -1428.6773511339 energy(sigma->0) = -1428.64485680 d Force = 0.2899724E-03[ 0.177E-03, 0.403E-03] d Energy = 0.2912001E-03-0.123E-05 d Force =-0.2800069E+00[-0.280E+00,-0.280E+00] d Ewald =-0.2800069E+00 0.550E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000291 1 .order -0.000290 -0.000403 -0.000177 (g-gl).g = 0.150E-02 g.g = 0.135E-02 gl.gl = 0.210E-02 g(Force) = 0.135E-02 g(Stress)= 0.000E+00 ortho = 0.183E-03 gamma = 0.71719 trial = 0.27220 opt step = 0.48573 (harmonic = 0.48573) maximal distance =0.00144971 next E = -1428.628678 (d E = -0.00036) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3563488E-05 (-0.4101603E-02) number of electron 692.0000079 magnetization augmentation part 29.5101475 magnetization free energy = -0.142862862229E+04 energy without entropy= -0.142867734379E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.6465040E-04 (-0.8422905E-04) number of electron 692.0000079 magnetization augmentation part 29.5101100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0573 1.0573 free energy = -0.142862868694E+04 energy without entropy= -0.142867741272E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 3) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.5416965E-05 (-0.2499134E-05) number of electron 692.0000079 magnetization augmentation part 29.5101100 magnetization free energy = -0.142862868153E+04 energy without entropy= -0.142867738159E+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 -57.1519 2 -55.2447 3 -55.2632 4 -57.1745 5 -55.1098 6 -55.3131 7 -55.3286 8 -55.2130 9 -57.2537 10 -57.2739 11 -55.3655 12 -54.4476 13 -54.3292 14 -55.8789 15 -54.3801 16 -54.4981 17 -55.6865 18 -54.2639 19 -54.3665 20 -55.4079 21 -54.4205 22 -54.2579 23 -57.4278 24 -55.5384 25 -55.5347 26 -57.4710 27 -55.4392 28 -55.5448 29 -55.5090 30 -55.3568 31 -57.4035 32 -57.4514 33 -55.3246 34 -54.1328 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-0.039 0.035 -0.033 0.054 -0.198 1.401 0.210 -0.039 0.119 0.027 -0.312 0.239 0.247 0.210 1.524 0.035 0.028 0.130 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3812.76778 121.86761 -2878.57719 -160.76754 2273.39909 1144.51972 Hartree 6023.00128 9693.27445 6573.05877 -295.69437 1164.34996 220.17680 E(xc) -2772.72024 -2774.46261 -2771.96133 1.04551 5.79552 4.94844 Local -10844.51419-18537.49276-12378.62473 484.30144 -3366.18378 -1283.96491 n-local -1259.76961 -1258.78867 -1258.19553 -8.24211 0.15889 -5.23307 augment 137.11407 139.31850 140.83905 -0.38087 2.27199 0.23113 Kinetic 11613.73317 11704.18702 11659.14881 -18.16303 -81.18917 -76.30001 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1089252 -16.2820755 -18.4977728 2.0990428 -1.3974892 4.3780997 in kB -13.1147221 -10.6189115 -12.0639541 1.3689624 -0.9114203 2.8553272 external PRESSURE = -11.9325292 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) 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0.163E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61522 5.98244 11.94097 -0.002251 -0.014316 0.003806 0.30502 6.68453 12.54536 -0.000010 -0.001539 0.003736 0.39544 7.95681 11.96231 0.002252 0.001622 0.003275 12.78972 8.06892 10.92701 -0.007297 -0.004772 -0.002453 1.31688 8.90188 12.39910 0.000155 -0.003563 0.002037 2.12182 8.49070 13.45532 0.006203 -0.000760 0.008570 2.04232 7.21049 0.48447 0.004918 0.011099 0.000264 1.13810 6.25575 0.03531 -0.000776 0.001937 0.005173 2.88389 7.18533 1.70827 -0.002882 -0.009165 0.003542 3.01171 9.32390 0.76137 -0.003142 0.002241 -0.009187 3.64880 9.08485 3.13373 -0.006603 -0.000392 0.005371 4.58802 10.10511 3.27335 -0.006194 -0.006322 -0.002334 4.67998 10.81691 4.47089 -0.001323 -0.004686 0.003137 3.82737 10.48590 5.52211 -0.000758 0.006980 0.008050 2.89232 9.45138 5.39016 -0.004966 0.000947 0.009066 2.80258 8.75160 4.20107 -0.001209 -0.000669 -0.013307 4.47616 12.28177 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TOTEN = -1428.6286815257 eV energy without entropy= -1428.6773815890 energy(sigma->0) = -1428.64491488 d Force = 0.7223015E-04[ 0.554E-05, 0.139E-03] d Energy = 0.7189948E-04 0.331E-06 d Force =-0.2198954E+00[-0.220E+00,-0.220E+00] d Ewald =-0.2198957E+00 0.297E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1635911E-03 (-0.6524305E-02) number of electron 692.0000078 magnetization augmentation part 29.5104207 magnetization free energy = -0.142862885053E+04 energy without entropy= -0.142867763098E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1050651E-03 (-0.1333352E-03) number of electron 692.0000078 magnetization augmentation part 29.5104900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9807 0.9807 free energy = -0.142862895560E+04 energy without entropy= -0.142867770419E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 3) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.7879797E-05 (-0.3358624E-05) number of electron 692.0000078 magnetization augmentation part 29.5104900 magnetization free energy = -0.142862894772E+04 energy without entropy= -0.142867773320E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1523 2 -55.2449 3 -55.2634 4 -57.1746 5 -55.1102 6 -55.3135 7 -55.3290 8 -55.2133 9 -57.2538 10 -57.2738 11 -55.3646 12 -54.4470 13 -54.3285 14 -55.8785 15 -54.3794 16 -54.4974 17 -55.6867 18 -54.2644 19 -54.3668 20 -55.4081 21 -54.4208 22 -54.2584 23 -57.4277 24 -55.5382 25 -55.5347 26 -57.4710 27 -55.4391 28 -55.5445 29 -55.5088 30 -55.3569 31 -57.4036 32 -57.4514 33 -55.3241 34 -54.1326 35 -54.0824 36 -55.4430 37 -53.8903 38 -54.1534 39 -55.5850 40 -54.1503 41 -54.3212 42 -55.2696 43 -54.2818 44 -54.1418 45 -57.3195 46 -55.3443 47 -55.4257 48 -57.3132 49 -55.2935 50 -55.4971 51 -55.2659 52 -55.2117 53 -56.9536 54 -57.5108 55 -55.3810 56 -54.2123 57 -54.3040 58 -55.7119 59 -54.1841 60 -54.2835 61 -55.9915 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 895.81438 895.81438 895.81438 Ewald -3812.81744 121.52903 -2877.42823 -160.73112 2273.53919 1145.04571 Hartree 6023.12257 9693.27470 6573.69537 -295.68395 1164.33638 220.56256 E(xc) -2772.72889 -2774.47175 -2771.96550 1.04563 5.79585 4.94940 Local -10844.58272-18537.18379-12380.35150 484.24141 -3366.27297 -1284.87272 n-local -1259.77350 -1258.78446 -1258.20359 -8.24480 0.16193 -5.23549 augment 137.11369 139.31877 140.83869 -0.38020 2.27074 0.23022 Kinetic 11613.81952 11704.27726 11659.12455 -18.16949 -81.20581 -76.30467 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0323847 -16.2258530 -18.4758181 2.0774812 -1.3746926 4.3750049 in kB -13.0648037 -10.5822441 -12.0496356 1.3549003 -0.8965527 2.8533088 external PRESSURE = -11.8988944 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.496E+02 -.130E+02 -.773E+02 0.531E+02 0.141E+02 0.796E+02 -.351E+01 -.115E+01 -.228E+01 -.608E-03 0.121E-02 -.559E-03 -.570E+02 0.708E+02 -.960E+02 0.575E+02 -.715E+02 0.966E+02 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-0.003733 -0.007179 9.77372 3.39237 3.04242 0.000170 -0.002529 0.008114 8.81567 4.03805 2.25310 0.002338 -0.005722 -0.001537 7.75542 4.71767 2.86005 -0.004271 0.000547 0.004089 7.64059 4.75543 4.24827 -0.003667 0.000157 0.005723 8.59411 4.09221 5.03426 -0.000062 -0.000055 0.001585 9.64906 3.41077 4.44007 -0.004660 0.003156 -0.000135 5.40968 5.37151 5.42894 -0.005422 -0.005914 -0.006691 5.13220 6.51091 6.37804 -0.003829 0.007996 0.003465 6.24021 7.36690 6.36927 -0.009778 0.000868 0.002311 7.18511 6.88052 5.34134 -0.003071 -0.008496 -0.007113 6.38293 8.44851 7.23531 -0.002187 0.003153 -0.000438 5.31219 8.65431 8.09354 -0.004654 -0.002588 -0.001536 4.15990 7.86615 8.05527 0.004208 -0.003705 -0.007383 4.03808 6.76191 7.20756 -0.009126 -0.003735 -0.001153 3.15890 8.48631 8.97120 -0.009520 -0.004167 0.001075 5.11223 9.75449 9.06685 0.003439 0.001182 -0.003139 3.05134 10.77694 10.04748 -0.001873 0.006969 0.002711 1.68712 10.93283 9.77864 -0.000332 0.000296 -0.001047 1.01914 12.10224 10.13342 -0.000692 -0.001712 0.001152 1.72422 13.18047 10.67603 0.002327 -0.002460 0.001919 3.05470 12.98190 11.06047 -0.000400 -0.003770 0.000556 3.71105 11.78488 10.77308 -0.000313 -0.002590 -0.000617 1.50891 3.62796 10.07873 0.015010 -0.009492 0.016261 0.10362 3.06431 10.24740 0.014781 0.010985 -0.021959 12.57468 3.59701 9.26553 0.002910 -0.004148 0.004956 12.96871 4.30694 8.18239 0.002321 -0.009317 0.008751 0.90611 4.52410 7.89426 -0.021194 -0.009257 -0.001974 1.86718 4.17125 8.77733 0.001270 -0.008934 0.017142 11.08475 5.87877 7.97726 -0.002326 0.009429 -0.003992 10.87383 7.00074 7.05683 0.000223 -0.000575 0.000685 11.51344 6.70939 5.84292 -0.005249 0.002449 0.001028 12.29741 5.46269 6.03153 0.001080 0.004569 -0.015962 11.38488 7.53102 4.72519 0.003206 -0.010464 0.001951 10.62811 8.67873 4.93782 0.003674 -0.005135 0.002332 10.10811 9.01564 6.18940 0.000909 -0.002329 0.000507 10.19007 8.18413 7.29425 -0.001006 -0.002257 0.006016 9.32941 10.26207 6.06053 -0.011060 0.008444 0.008564 10.09419 9.65870 3.95583 -0.006127 0.009526 0.007391 8.61108 11.68979 4.17291 0.009475 -0.000432 0.016003 7.82224 11.57970 3.02371 0.008611 -0.004939 0.009625 7.03550 12.65366 2.60670 -0.006104 0.011902 -0.008514 7.03978 0.37114 3.35150 0.003562 0.012132 0.009765 7.87175 0.49401 4.47020 0.007958 -0.005016 -0.000713 8.65830 12.90134 4.87555 -0.001982 0.001052 -0.000503 5.59222 1.73015 1.95258 -0.007589 0.009065 -0.007757 4.40800 2.46419 2.06528 -0.006426 0.006017 0.006442 3.75575 2.87229 0.90450 0.006626 -0.005271 0.017920 4.26712 2.54362 13.18352 -0.012036 0.002398 0.008255 5.44852 1.80782 13.09511 0.002577 -0.005728 -0.005365 6.13053 1.40710 0.70506 0.007152 -0.005616 0.011109 12.07813 6.87187 11.02136 0.003507 0.008810 -0.007027 3.38438 8.50421 1.86229 0.003196 -0.000019 0.003583 6.18873 2.14890 8.89507 -0.003490 0.004729 -0.001843 8.41844 7.44838 12.40309 0.004245 0.011258 0.000662 13.38026 13.01946 4.43474 0.001950 -0.000515 -0.000801 12.27587 1.05578 10.94380 0.010406 0.010038 0.013511 6.71952 5.62846 4.91863 0.006871 -0.000127 -0.003155 3.75677 9.65648 9.50627 0.001726 -0.001181 0.000061 12.04780 5.03872 7.38135 -0.002402 -0.000534 0.007495 9.30232 10.57060 4.69662 -0.002302 0.006371 -0.006631 3.79598 11.10859 6.74510 0.006044 0.012964 0.009855 12.19398 4.85839 12.18394 0.000628 -0.001862 -0.000477 12.54616 8.97333 10.14090 0.002807 -0.008198 0.004141 3.07690 6.25829 2.48025 0.000600 0.007637 0.004457 3.32242 10.49567 0.61638 0.003202 0.001917 0.001767 12.26894 11.47810 12.74265 0.003565 0.003884 0.002876 7.74027 1.04162 10.26973 -0.003388 -0.003644 0.006362 4.82116 3.82955 8.01257 0.001920 0.002275 -0.001316 9.76302 5.74733 13.33498 0.000803 -0.000442 0.002991 6.52267 8.43678 11.41297 -0.001383 0.002551 -0.005221 10.91865 2.77906 2.58536 -0.001715 0.007583 0.011566 11.93021 11.29544 5.08683 -0.000009 0.001092 -0.002946 1.51132 1.26163 4.62274 -0.000021 -0.003151 -0.003776 10.34397 13.31479 10.35073 -0.005459 0.001654 -0.000132 2.28672 3.68721 11.03807 -0.011689 -0.005276 -0.023793 1.22605 0.99920 10.88587 -0.000118 -0.005670 0.001635 4.71189 4.42199 5.13927 -0.004271 0.001062 -0.001798 8.18008 7.44161 4.90341 -0.000159 -0.000556 -0.001176 2.02404 8.07944 9.19226 0.001167 0.004134 -0.000657 5.92196 10.59887 9.40222 -0.004228 0.002229 -0.000550 6.22228 1.44929 3.15178 0.003980 -0.004883 0.004959 10.53760 5.67846 9.06043 0.005648 -0.000004 -0.000950 13.03975 4.89256 5.25133 -0.004412 -0.001547 0.007253 8.77345 10.88230 6.96400 0.007648 -0.005950 -0.005825 10.23745 9.67468 2.74818 -0.000144 -0.003895 -0.002746 1.36194 9.90730 11.98600 0.002891 -0.000570 0.000493 1.03877 5.27227 0.49573 -0.000519 -0.001383 0.000635 5.22428 10.37207 2.43274 0.002943 0.001485 -0.009077 5.39396 11.63317 4.56454 0.004298 0.003243 0.003981 2.21587 9.23729 6.21819 -0.005010 0.001506 0.007163 2.05668 7.96527 4.08707 0.004606 0.010273 0.003610 6.50898 11.58121 6.73646 0.003023 -0.002815 0.000037 7.52698 0.09518 7.76309 0.007861 0.001968 0.006045 3.61348 1.72550 8.55178 0.000477 0.004644 0.005796 2.58916 13.15555 7.53011 0.002153 0.003563 0.003796 5.39947 6.20598 9.71123 0.010274 0.000340 0.001690 8.92018 3.29798 11.93779 -0.007707 0.003175 -0.000308 10.26980 7.70131 0.78596 0.000614 -0.000281 0.002170 12.01427 9.43659 0.88615 0.004514 0.000899 0.003137 10.19328 11.48450 11.10641 0.002362 -0.001058 -0.008602 8.45700 9.73700 10.96759 0.004799 0.000315 -0.002370 1.25274 11.84182 0.15084 0.003596 -0.000357 -0.003216 1.80807 12.53333 2.47155 0.002129 0.000902 0.005049 11.07139 13.07479 3.27939 0.001501 0.001211 0.000558 10.51825 12.28372 1.00625 0.007019 0.002989 -0.002733 1.48103 1.82488 7.65221 0.008425 0.002393 0.003334 10.91193 12.23521 7.74403 -0.003336 -0.002938 0.001505 9.80008 1.11389 11.97758 -0.003237 0.002448 -0.001048 9.14720 1.89794 0.67669 -0.001924 0.001684 0.003499 13.27012 2.67814 1.62288 -0.001332 -0.001484 0.004056 0.47783 1.84686 12.93710 -0.012664 0.003309 0.001866 8.93292 4.07727 1.17367 0.000169 0.000088 -0.008412 7.03086 5.25395 2.24552 -0.002909 -0.001216 -0.004383 8.51660 4.13412 6.12319 -0.005676 0.004651 -0.003265 10.40691 2.90486 5.04067 -0.009148 0.008338 0.001201 7.25488 9.10242 7.24436 -0.005022 -0.004264 -0.000505 3.14477 6.14108 7.18855 0.004457 0.007084 0.002992 1.11132 10.13334 9.32016 -0.006366 -0.008771 -0.003329 13.42064 12.12799 9.97148 -0.002031 -0.002308 0.001897 3.58548 0.31262 11.57549 -0.002820 -0.004630 -0.000349 4.75172 11.66589 11.06254 -0.005274 -0.004704 -0.002422 13.25385 3.36889 11.25880 -0.002450 -0.000642 0.014276 11.51852 3.43640 9.47791 0.000421 0.001333 -0.001687 1.17427 5.00281 6.95275 0.001366 0.004904 -0.019821 2.91959 4.38066 8.59072 0.007024 -0.003272 -0.007129 11.81329 7.27779 3.75487 0.001890 -0.006366 0.001551 9.74220 8.43238 8.25685 -0.002820 0.001964 -0.000510 7.80034 10.64135 2.47052 -0.003386 -0.007032 -0.000997 6.38567 12.54089 1.74036 -0.000587 -0.003314 -0.002857 7.85829 1.43141 5.02283 0.001486 -0.004044 -0.003232 9.28484 12.99441 5.76028 -0.003150 -0.001456 0.002657 4.03105 2.71905 3.05686 0.004953 0.002336 0.002426 2.83996 3.46000 0.98898 0.006587 -0.003712 0.000938 5.85866 1.52693 12.12507 -0.005009 -0.004693 -0.010800 7.06548 0.85430 0.62127 -0.006453 0.002817 -0.003152 11.29961 6.61606 10.40525 -0.000017 -0.001295 -0.000245 3.74040 2.86512 12.28752 -0.006414 -0.000274 -0.011970 ----------------------------------------------------------------------------------- total drift: -0.023524 -0.038602 0.046702 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6289477191 eV energy without entropy= -1428.6777331960 energy(sigma->0) = -1428.64520954 d Force = 0.2665554E-03[ 0.205E-03, 0.328E-03] d Energy = 0.2661934E-03 0.362E-06 d Force =-0.7607149E+00[-0.761E+00,-0.761E+00] d Ewald =-0.7607152E+00 0.359E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000266 1 .order -0.000267 -0.000328 -0.000205 (g-gl).g = 0.145E-02 g.g = 0.136E-02 gl.gl = 0.135E-02 g(Force) = 0.136E-02 g(Stress)= 0.000E+00 ortho = 0.259E-04 gamma = 1.07411 trial = 0.23580 opt step = 0.62826 (harmonic = 0.62826) maximal distance =0.00177227 next E = -1428.629119 (d E = -0.00044) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1276419E-03 (-0.1807275E-01) number of electron 692.0000075 magnetization augmentation part 29.5110187 magnetization free energy = -0.142862882796E+04 energy without entropy= -0.142867774671E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2914289E-03 (-0.3702050E-03) number of electron 692.0000075 magnetization augmentation part 29.5110901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9872 0.9872 free energy = -0.142862911939E+04 energy without entropy= -0.142867804919E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.2184806E-04 (-0.9533545E-05) number of electron 692.0000075 magnetization augmentation part 29.5110407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4952 0.9794 2.0110 free energy = -0.142862909754E+04 energy without entropy= -0.142867807328E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 4) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.2481611E-06 (-0.4618956E-05) number of electron 692.0000075 magnetization augmentation part 29.5110407 magnetization free energy = -0.142862909779E+04 energy without entropy= -0.142867805845E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1529 2 -55.2453 3 -55.2642 4 -57.1757 5 -55.1111 6 -55.3141 7 -55.3297 8 -55.2139 9 -57.2528 10 -57.2724 11 -55.3617 12 -54.4447 13 -54.3259 14 -55.8761 15 -54.3767 16 -54.4953 17 -55.6865 18 -54.2649 19 -54.3670 20 -55.4082 21 -54.4210 22 -54.2588 23 -57.4277 24 -55.5382 25 -55.5347 26 -57.4713 27 -55.4394 28 -55.5444 29 -55.5090 30 -55.3573 31 -57.4038 32 -57.4512 33 -55.3247 34 -54.1329 35 -54.0828 36 -55.4441 37 -53.8907 38 -54.1537 39 -55.5863 40 -54.1510 41 -54.3215 42 -55.2705 43 -54.2828 44 -54.1434 45 -57.3198 46 -55.3450 47 -55.4263 48 -57.3136 49 -55.2935 50 -55.4975 51 -55.2663 52 -55.2122 53 -56.9535 54 -57.5106 55 -55.3809 56 -54.2120 57 -54.3035 58 -55.7120 59 -54.1842 60 -54.2840 61 -55.9922 62 -54.4011 63 -54.5726 64 -55.4172 65 -54.6772 66 -54.5178 67 -57.2301 68 -55.4009 69 -55.4009 70 -57.2926 71 -55.2417 72 -55.3439 73 -55.3945 74 -55.3244 75 -57.3332 76 -57.1762 77 -55.3206 78 -54.1838 79 -54.2386 80 -55.7624 81 -54.1502 82 -54.2000 83 -56.4655 84 -55.0503 85 -55.0435 86 -56.0594 87 -55.1967 88 -54.6351 89 -57.8860 90 -55.6141 91 -55.6199 92 -57.7316 93 -55.4264 94 -55.4535 95 -55.4354 96 -55.4147 97 -57.3603 98 -57.3072 99 -55.4600 100 -54.5558 101 -54.4422 102 -55.8768 103 -54.3260 104 -54.5320 105 -55.4748 106 -53.8035 107 -53.8674 108 -53.6638 109 -53.9910 110 -54.0615 111 -70.2762 112 -70.6296 113 -70.9095 114 -70.8757 115 -70.7032 116 -70.5778 117 -70.6074 118 -70.7014 119 -71.2030 120 -70.8087 121 -77.2662 122 -75.8439 123 -75.8204 124 -75.9557 125 -76.0086 126 -76.8728 127 -76.1008 128 -76.1929 129 -76.1438 130 -76.1546 131 -77.3113 132 -76.0996 133 -75.9486 134 -75.5344 135 -75.7676 136 -77.1994 137 -75.8600 138 -76.0278 139 -76.0159 140 -75.8847 141 -77.1454 142 -76.7055 143 -76.4551 144 -76.0755 145 -75.9993 146 -37.9627 147 -38.1225 148 -37.6317 149 -37.6416 150 -37.7660 151 -37.7700 152 -37.4835 153 -37.5220 154 -37.7624 155 -37.6620 156 -38.4096 157 -38.2157 158 -37.2901 159 -37.4165 160 -36.9711 161 -37.2920 162 -37.3423 163 -37.4344 164 -37.5868 165 -37.4512 166 -38.3033 167 -38.1273 168 -37.2440 169 -37.7303 170 -37.4161 171 -37.4405 172 -37.6365 173 -37.7345 174 -38.0379 175 -37.8637 176 -38.1787 177 -38.2675 178 -37.2826 179 -37.6908 180 -37.3841 181 -37.2077 182 -37.8917 183 -38.1243 184 -38.2076 185 -37.7500 186 -38.3359 187 -38.3708 188 -37.7173 189 -37.7537 190 -37.6061 191 -37.8238 192 -36.8988 193 -37.0604 194 -37.3402 195 -37.5898 196 -39.8477 197 -36.8238 E-fermi : -0.4046 XC(G=0): -7.3465 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9964 2.00000 2 -22.6768 2.00000 3 -22.6622 2.00000 4 -22.6265 2.00000 5 -22.6252 2.00000 6 -22.5764 2.00000 7 -22.5694 2.00000 8 -22.5427 2.00000 9 -22.4725 2.00000 10 -22.4493 2.00000 11 -22.4066 2.00000 12 -22.4037 2.00000 13 -22.3521 2.00000 14 -22.2954 2.00000 15 -22.2273 2.00000 16 -22.1021 2.00000 17 -22.0862 2.00000 18 -21.9875 2.00000 19 -21.9360 2.00000 20 -21.9042 2.00000 21 -21.8822 2.00000 22 -21.8685 2.00000 23 -21.7997 2.00000 24 -21.7425 2.00000 25 -21.5025 2.00000 26 -20.2869 2.00000 27 -19.9528 2.00000 28 -19.8889 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----------------------------------------------------------------------------------- total drift: -0.014071 -0.032168 0.063417 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6290977860 eV energy without entropy= -1428.6780584475 energy(sigma->0) = -1428.64541801 d Force = 0.1178208E-03[-0.106E-03, 0.341E-03] d Energy = 0.1500669E-03-0.322E-04 d Force =-0.1265924E+01[-0.127E+01,-0.127E+01] d Ewald =-0.1265924E+01-0.183E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1410783E-03 (-0.3326778E-02) number of electron 692.0000074 magnetization augmentation part 29.5111869 magnetization free energy = -0.142862923862E+04 energy without entropy= -0.142867823967E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 2) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.5709470E-04 (-0.7058381E-04) number of electron 692.0000074 magnetization augmentation part 29.5111614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9634 0.9634 free energy = -0.142862929571E+04 energy without entropy= -0.142867829716E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.3432753E-05 (-0.1474048E-05) number of electron 692.0000074 magnetization augmentation part 29.5111614 magnetization free energy = -0.142862929228E+04 energy without entropy= -0.142867831630E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1532 2 -55.2453 3 -55.2640 4 -57.1751 5 -55.1108 6 -55.3141 7 -55.3295 8 -55.2141 9 -57.2528 10 -57.2726 11 -55.3615 12 -54.4444 13 -54.3258 14 -55.8760 15 -54.3767 16 -54.4948 17 -55.6866 18 -54.2647 19 -54.3669 20 -55.4079 21 -54.4209 22 -54.2586 23 -57.4278 24 -55.5382 25 -55.5347 26 -57.4710 27 -55.4391 28 -55.5441 29 -55.5088 30 -55.3574 31 -57.4040 32 -57.4513 33 -55.3242 34 -54.1329 35 -54.0827 36 -55.4441 37 -53.8910 38 -54.1536 39 -55.5859 40 -54.1513 41 -54.3219 42 -55.2703 43 -54.2825 44 -54.1428 45 -57.3196 46 -55.3452 47 -55.4264 48 -57.3134 49 -55.2937 50 -55.4977 51 -55.2667 52 -55.2128 53 -56.9536 54 -57.5101 55 -55.3811 56 -54.2124 57 -54.3039 58 -55.7123 59 -54.1843 60 -54.2837 61 -55.9925 62 -54.4018 63 -54.5732 64 -55.4176 65 -54.6772 66 -54.5175 67 -57.2309 68 -55.4010 69 -55.4007 70 -57.2924 71 -55.2411 72 -55.3437 73 -55.3944 74 -55.3245 75 -57.3333 76 -57.1756 77 -55.3201 78 -54.1842 79 -54.2388 80 -55.7620 81 -54.1497 82 -54.1994 83 -56.4658 84 -55.0499 85 -55.0431 86 -56.0589 87 -55.1965 88 -54.6347 89 -57.8858 90 -55.6140 91 -55.6198 92 -57.7315 93 -55.4262 94 -55.4534 95 -55.4353 96 -55.4150 97 -57.3609 98 -57.3068 99 -55.4607 100 -54.5559 101 -54.4425 102 -55.8781 103 -54.3267 104 -54.5325 105 -55.4763 106 -53.8046 107 -53.8676 108 -53.6646 109 -53.9912 110 -54.0619 111 -70.2756 112 -70.6291 113 -70.9094 114 -70.8761 115 -70.7025 116 -70.5769 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Kinetic 11613.97601 11704.44865 11659.03104 -18.21517 -81.23169 -76.32956 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9025444 -16.1484360 -18.4612499 2.0399994 -1.3236440 4.3687587 in kB -12.9801238 -10.5317539 -12.0401345 1.3304553 -0.8632597 2.8492351 external PRESSURE = -11.8506707 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) 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0.452E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61562 5.98167 11.94152 0.006226 -0.001092 0.006311 0.30533 6.68410 12.54630 -0.003102 0.008078 -0.002930 0.39588 7.95652 11.96291 -0.005668 -0.006536 0.001411 12.78998 8.06828 10.92725 -0.000204 -0.004483 0.003194 1.31714 8.90174 12.39955 0.004668 0.002202 0.002342 2.12208 8.49091 13.45625 -0.008455 -0.001536 -0.009125 2.04238 7.21102 0.48572 -0.008297 -0.004924 -0.006679 1.13808 6.25589 0.03669 0.002546 -0.001952 0.006342 2.88360 7.18564 1.70930 0.006232 0.021436 0.000499 3.01179 9.32410 0.76148 0.009929 -0.002351 0.009312 3.64820 9.08554 3.13398 0.007600 0.014148 0.011917 4.58777 10.10554 3.27373 -0.005497 -0.002165 0.007873 4.68001 10.81738 4.47144 -0.010377 -0.015273 -0.001558 3.82719 10.48685 5.52284 -0.003218 -0.004698 -0.012267 2.89155 9.45273 5.39103 0.011307 -0.002389 -0.025235 2.80212 8.75308 4.20129 -0.009957 0.001468 0.009095 4.47668 12.28284 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TOTEN = -1428.6292922781 eV energy without entropy= -1428.6783163027 energy(sigma->0) = -1428.64563362 d Force = 0.1824079E-03[ 0.182E-03, 0.182E-03] d Energy = 0.1944921E-03-0.121E-04 d Force =-0.3448182E+00[-0.345E+00,-0.345E+00] d Ewald =-0.3448178E+00-0.441E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000194 1 .order -0.000182 -0.000182 -0.000182 (g-gl).g = 0.248E-02 g.g = 0.249E-02 gl.gl = 0.136E-02 g(Force) = 0.249E-02 g(Stress)= 0.000E+00 ortho =-0.269E-03 gamma = 1.81700 trial = 0.09119 opt step = 0.36478 (harmonic = 0.36478) maximal distance =0.00191556 next E = -1428.629828 (d E = -0.00073) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5885847E-04 (-0.2958347E-01) number of electron 692.0000070 magnetization augmentation part 29.5114599 magnetization free energy = -0.142862923685E+04 energy without entropy= -0.142867821576E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 2) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.4869865E-03 (-0.6101532E-03) number of electron 692.0000070 magnetization augmentation part 29.5115305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9745 0.9745 free energy = -0.142862972384E+04 energy without entropy= -0.142867872664E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.3196046E-04 (-0.1423212E-04) number of electron 692.0000070 magnetization augmentation part 29.5114114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5159 0.9912 2.0406 free energy = -0.142862969188E+04 energy without entropy= -0.142867870051E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1347573E-05 (-0.7387784E-05) number of electron 692.0000070 magnetization augmentation part 29.5114114 magnetization free energy = -0.142862969323E+04 energy without entropy= -0.142867867597E+04 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3813.56089 120.14697 -2872.65895 -160.08716 2273.99585 1147.85050 Hartree 6023.22080 9693.25249 6576.28631 -295.55734 1164.45465 222.39418 E(xc) -2772.75376 -2774.49726 -2771.97190 1.04782 5.79677 4.95350 Local -10843.97670-18535.92948-12387.45498 483.54664 -3366.74476 -1289.42089 n-local -1259.78557 -1258.78532 -1258.21790 -8.24298 0.16422 -5.24605 augment 137.11418 139.32507 140.83984 -0.37932 2.26797 0.22502 Kinetic 11614.07170 11704.54918 11658.91128 -18.26778 -81.24874 -76.37094 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8558613 -16.1239775 -18.4519130 2.0598956 -1.3140500 4.3853216 in kB -12.9496779 -10.5158025 -12.0340451 1.3434313 -0.8570026 2.8600372 external PRESSURE = -11.8331751 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.497E+02 -.131E+02 -.772E+02 0.533E+02 0.142E+02 0.795E+02 -.351E+01 -.115E+01 -.228E+01 -.972E-03 -.368E-02 0.140E-02 -.570E+02 0.709E+02 -.960E+02 0.575E+02 -.715E+02 0.966E+02 -.504E+00 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13.17887 10.67571 0.000874 0.005024 0.004182 3.05402 12.98080 11.06004 0.002560 -0.011868 -0.001727 3.71034 11.78379 10.77217 -0.001452 -0.002975 0.000250 1.51035 3.62619 10.07749 -0.029618 -0.012034 -0.026764 0.10453 3.06414 10.24682 -0.000846 -0.004896 0.010101 12.57458 3.59668 9.26608 0.021821 0.006693 -0.006433 12.96864 4.30610 8.18227 -0.013071 -0.011096 0.016019 0.90553 4.52260 7.89284 0.013418 -0.013608 0.026381 1.86723 4.16907 8.77624 0.016174 0.020759 -0.043377 11.08474 5.87904 7.97799 0.005002 -0.015975 -0.002875 10.87368 7.00038 7.05736 -0.001307 0.008087 0.002817 11.51306 6.70883 5.84325 -0.003218 -0.002660 0.003392 12.29673 5.46192 6.03181 -0.005750 0.008388 0.005216 11.38481 7.53010 4.72547 -0.003751 0.004924 -0.007636 10.62781 8.67818 4.93873 0.005523 -0.002961 -0.008808 10.10778 9.01528 6.19019 0.000389 -0.000690 0.004168 10.19016 8.18380 7.29544 -0.006625 0.005905 0.001441 9.32891 10.26229 6.06100 0.015690 -0.027941 0.001291 10.09357 9.65864 3.95672 0.002768 -0.009705 -0.007299 8.61078 11.69030 4.17394 0.007808 -0.023242 -0.002109 7.82214 11.57995 3.02448 0.006279 0.008686 0.010627 7.03610 12.65438 2.60709 -0.006682 -0.007015 -0.021347 7.04088 0.37185 3.35137 -0.005698 0.009424 -0.000219 7.87209 0.49406 4.47007 0.016515 0.018564 0.020787 8.65805 12.90167 4.87611 0.008283 -0.006410 0.007127 5.59257 1.73049 1.95246 0.005878 0.005931 0.022806 4.40916 2.46508 2.06679 -0.012754 0.001032 -0.008316 3.75605 2.87204 0.90646 -0.009223 0.009067 -0.005790 4.26533 2.54279 13.18456 0.002749 -0.001111 0.014334 5.44658 1.80680 13.09535 0.010006 -0.005339 -0.004769 6.12983 1.40705 0.70529 -0.010234 -0.002985 -0.022552 12.07882 6.87112 11.02173 0.000480 -0.010835 0.002826 3.38491 8.50479 1.86296 -0.007910 -0.003451 -0.002923 6.18954 2.14957 8.89549 -0.003102 -0.001681 0.001774 8.41923 7.44926 12.40253 0.012009 0.023989 0.004144 13.38090 13.01917 4.43452 0.005627 0.007586 0.012075 12.27553 1.05574 10.94384 0.000188 0.001292 -0.010858 6.71814 5.62871 4.91750 0.023511 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10.88658 -0.003462 -0.000264 -0.006404 4.71104 4.42166 5.13848 -0.007051 -0.008452 -0.004232 8.18003 7.44078 4.90358 -0.005549 -0.004090 0.000334 2.02305 8.07892 9.19172 -0.009851 -0.002117 0.002652 5.92038 10.59893 9.40072 0.003913 0.003053 -0.000163 6.22420 1.44997 3.15119 -0.007513 0.007570 0.003274 10.53768 5.67813 9.06113 0.004532 0.006813 -0.001649 13.03887 4.89120 5.25223 0.005585 -0.005168 -0.011897 8.77381 10.88198 6.96473 -0.011483 0.016176 0.014652 10.23677 9.67303 2.74883 -0.003789 0.007701 0.013616 1.36269 9.90710 11.98577 0.002104 -0.010332 0.005150 1.03866 5.27193 0.49725 0.002630 0.009374 0.000050 5.22429 10.37213 2.43327 -0.000540 0.000434 -0.003023 5.39435 11.63322 4.56598 0.002440 -0.000191 -0.000257 2.21523 9.23871 6.21910 -0.006337 0.001875 0.006190 2.05621 7.96745 4.08746 -0.004529 0.001921 0.003525 6.50968 11.58190 6.73749 0.000653 -0.004071 -0.000543 7.52741 0.09631 7.76430 0.001007 -0.001285 0.003394 3.61475 1.72669 8.55280 -0.002266 0.000121 0.002811 2.58975 13.15674 7.53115 -0.007685 -0.001690 0.002683 5.40216 6.20741 9.70904 0.008095 0.001419 0.001472 8.91921 3.29767 11.93990 -0.009312 0.008496 0.000773 10.26887 7.70298 0.78665 0.001812 0.002757 -0.000081 12.01402 9.43723 0.88720 -0.000689 0.002842 -0.003122 10.19546 11.48364 11.10410 0.007832 0.000344 -0.006979 8.45958 9.73659 10.96582 0.006575 0.003179 -0.004455 1.25427 11.84171 0.15091 0.002018 0.001111 0.000987 1.80895 12.53314 2.47299 -0.001360 -0.000779 -0.001586 11.07266 13.07535 3.27835 -0.004272 0.005000 0.007574 10.52018 12.28468 1.00451 0.001468 0.003486 -0.001268 1.48178 1.82360 7.65271 0.006172 0.000841 0.004038 10.91072 12.23493 7.74396 0.002265 0.001042 -0.000211 9.79919 1.11539 11.97680 0.000436 0.002524 -0.000690 9.14706 1.89958 0.67659 -0.002443 -0.002452 -0.002281 13.26956 2.67816 1.62270 -0.005787 -0.004155 -0.000537 0.47689 1.84623 12.93628 -0.011883 0.004485 0.005522 8.93183 4.07697 1.17293 -0.001604 0.000750 -0.000901 7.02925 5.25229 2.24465 -0.008761 0.005803 -0.008049 8.51464 4.13535 6.12257 0.000793 0.001304 -0.010330 10.40552 2.90648 5.04108 -0.007945 0.008307 -0.008366 7.25366 9.10204 7.24374 -0.005056 -0.006880 -0.003566 3.14435 6.14014 7.18803 0.000589 0.004634 0.002328 1.11013 10.13203 9.31920 -0.005228 -0.005964 -0.003218 13.41947 12.12673 9.97189 -0.005971 -0.000777 0.000288 3.58492 0.31120 11.57542 -0.004934 -0.003372 -0.001594 4.75123 11.66421 11.06122 -0.011768 -0.002592 -0.003225 13.25558 3.36856 11.25933 0.003185 -0.006516 -0.006722 11.51854 3.43735 9.47926 -0.002787 -0.001017 0.000261 1.17339 5.00197 6.95122 0.000397 -0.002254 -0.009401 2.92036 4.37827 8.58769 -0.023473 -0.009271 0.002223 11.81340 7.27651 3.75470 -0.006586 0.000210 0.018360 9.74253 8.43214 8.25857 0.002799 -0.001588 -0.012799 7.79949 10.64193 2.47113 -0.000750 -0.013548 -0.001225 6.38640 12.54144 1.74046 0.002207 -0.002158 0.002041 7.85936 1.43147 5.02295 -0.001310 -0.005959 -0.006765 9.28434 12.99426 5.76099 -0.003022 0.002035 0.004403 4.03299 2.72041 3.05817 0.003102 0.004849 0.013099 2.84074 3.46058 0.99045 0.004948 -0.004364 0.007037 5.85583 1.52566 12.12472 -0.006706 -0.003982 -0.001368 7.06370 0.85380 0.62078 0.013170 -0.006005 -0.003698 11.29988 6.61520 10.40602 0.003586 0.000286 0.000143 3.73884 2.86419 12.28831 -0.011302 0.000196 -0.004851 ----------------------------------------------------------------------------------- total drift: -0.008262 -0.030067 0.074132 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6296932260 eV energy without entropy= -1428.6786759652 energy(sigma->0) = -1428.64602081 d Force = 0.3399504E-03[ 0.132E-03, 0.547E-03] d Energy = 0.4009479E-03-0.610E-04 d Force =-0.1033056E+01[-0.103E+01,-0.103E+01] d Ewald =-0.1033056E+01 0.304E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2008032E-04 (-0.3070604E-02) number of electron 692.0000069 magnetization augmentation part 29.5115566 magnetization free energy = -0.142862971196E+04 energy without entropy= -0.142867870308E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.5396808E-04 (-0.6555092E-04) number of electron 692.0000069 magnetization augmentation part 29.5115479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9588 0.9588 free energy = -0.142862976593E+04 energy without entropy= -0.142867874881E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3159359E-05 (-0.1283001E-05) number of electron 692.0000069 magnetization augmentation part 29.5115479 magnetization free energy = -0.142862976277E+04 energy without entropy= -0.142867875517E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1546 2 -55.2461 3 -55.2646 4 -57.1749 5 -55.1117 6 -55.3149 7 -55.3304 8 -55.2152 9 -57.2524 10 -57.2728 11 -55.3616 12 -54.4444 13 -54.3259 14 -55.8760 15 -54.3773 16 -54.4944 17 -55.6867 18 -54.2644 19 -54.3666 20 -55.4071 21 -54.4205 22 -54.2581 23 -57.4285 24 -55.5381 25 -55.5346 26 -57.4707 27 -55.4386 28 -55.5438 29 -55.5088 30 -55.3575 31 -57.4046 32 -57.4511 33 -55.3237 34 -54.1327 35 -54.0828 36 -55.4450 37 -53.8915 38 -54.1534 39 -55.5861 40 -54.1516 41 -54.3219 42 -55.2700 43 -54.2823 44 -54.1426 45 -57.3195 46 -55.3463 47 -55.4273 48 -57.3131 49 -55.2942 50 -55.4984 51 -55.2680 52 -55.2144 53 -56.9542 54 -57.5094 55 -55.3811 56 -54.2126 57 -54.3040 58 -55.7126 59 -54.1847 60 -54.2833 61 -55.9928 62 -54.4015 63 -54.5725 64 -55.4167 65 -54.6768 66 -54.5173 67 -57.2307 68 -55.4004 69 -55.4000 70 -57.2919 71 -55.2405 72 -55.3430 73 -55.3938 74 -55.3236 75 -57.3324 76 -57.1749 77 -55.3191 78 -54.1839 79 -54.2384 80 -55.7612 81 -54.1492 82 -54.1987 83 -56.4651 84 -55.0499 85 -55.0424 86 -56.0578 87 -55.1962 88 -54.6336 89 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167 -38.1291 168 -37.2473 169 -37.7290 170 -37.4159 171 -37.4430 172 -37.6386 173 -37.7355 174 -38.0386 175 -37.8634 176 -38.1792 177 -38.2699 178 -37.2811 179 -37.6913 180 -37.3834 181 -37.2067 182 -37.8852 183 -38.1220 184 -38.2002 185 -37.7439 186 -38.3345 187 -38.3706 188 -37.7161 189 -37.7558 190 -37.6067 191 -37.8244 192 -36.9023 193 -37.0591 194 -37.3397 195 -37.5941 196 -39.8466 197 -36.8219 E-fermi : -0.4046 XC(G=0): -7.3464 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9967 2.00000 2 -22.6730 2.00000 3 -22.6649 2.00000 4 -22.6268 2.00000 5 -22.6258 2.00000 6 -22.5760 2.00000 7 -22.5738 2.00000 8 -22.5425 2.00000 9 -22.4740 2.00000 10 -22.4489 2.00000 11 -22.4057 2.00000 12 -22.4033 2.00000 13 -22.3515 2.00000 14 -22.2979 2.00000 15 -22.2284 2.00000 16 -22.1016 2.00000 17 -22.0849 2.00000 18 -21.9868 2.00000 19 -21.9355 2.00000 20 -21.9018 2.00000 21 -21.8821 2.00000 22 -21.8675 2.00000 23 -21.7992 2.00000 24 -21.7446 2.00000 25 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8.97186 10.14101 0.001262 0.001628 -0.001325 3.07657 6.25994 2.48275 -0.003303 0.001356 0.001796 3.32353 10.49565 0.61624 0.000342 0.002787 -0.001807 12.27102 11.47759 12.74259 0.014215 0.011802 0.004127 7.73796 1.04124 10.27321 -0.008299 0.000472 0.003797 4.82319 3.83022 8.01184 0.007401 0.002542 0.002454 9.76377 5.74818 13.33483 -0.000672 0.005813 0.002017 6.52563 8.43844 11.40883 0.003359 0.002844 -0.002272 10.91755 2.78076 2.58413 0.005835 0.002751 0.017771 11.93030 11.29587 5.08570 -0.004130 -0.002134 0.002124 1.51254 1.26086 4.62337 -0.003505 -0.004175 0.001387 10.34272 13.31593 10.35016 -0.002225 -0.000590 -0.006510 2.28949 3.68381 11.03452 0.028667 -0.005444 0.035920 1.22501 0.99719 10.88668 -0.004497 -0.002355 -0.006036 4.71089 4.42159 5.13835 -0.007007 -0.006991 -0.005079 8.18001 7.44065 4.90360 -0.004753 -0.005091 0.000505 2.02289 8.07884 9.19165 -0.010232 -0.002577 0.001492 5.92014 10.59894 9.40049 0.003943 0.005289 -0.002213 6.22449 1.45006 3.15110 -0.007552 0.012081 0.003513 10.53771 5.67809 9.06122 0.004130 0.007343 0.000319 13.03875 4.89099 5.25237 0.005051 -0.007170 -0.013212 8.77386 10.88195 6.96486 -0.011298 0.016503 0.015557 10.23666 9.67279 2.74894 -0.005768 0.006122 0.015514 1.36281 9.90706 11.98574 0.002084 -0.011275 0.005849 1.03865 5.27188 0.49748 0.003034 0.010747 0.000496 5.22430 10.37214 2.43334 -0.001792 0.000069 -0.000908 5.39442 11.63324 4.56620 0.001060 -0.001969 -0.000865 2.21511 9.23892 6.21926 -0.005091 0.002652 0.004311 2.05615 7.96780 4.08753 -0.006633 0.000286 0.003561 6.50979 11.58200 6.73765 0.000225 -0.003959 -0.000285 7.52749 0.09648 7.76449 -0.000338 -0.001774 0.003168 3.61494 1.72687 8.55297 -0.002323 -0.000920 0.002325 2.58983 13.15692 7.53131 -0.008700 -0.002242 0.002793 5.40258 6.20762 9.70872 0.007498 0.002284 0.000920 8.91904 3.29764 11.94021 -0.008687 0.008517 0.001847 10.26873 7.70323 0.78676 0.001853 0.003462 -0.000298 12.01399 9.43733 0.88736 -0.001361 0.003187 -0.003629 10.19579 11.48351 11.10374 0.008842 0.000530 -0.007035 8.45998 9.73653 10.96555 0.006657 0.003372 -0.005243 1.25451 11.84169 0.15092 0.000790 0.001885 0.003180 1.80909 12.53312 2.47321 -0.002694 -0.001123 -0.003067 11.07285 13.07544 3.27820 -0.005309 0.005935 0.008946 10.52049 12.28483 1.00425 -0.000210 0.003683 -0.001540 1.48191 1.82342 7.65279 0.004661 -0.000442 0.004394 10.91054 12.23489 7.74396 0.002872 0.001583 -0.000431 9.79906 1.11562 11.97669 -0.000260 0.002222 -0.001686 9.14703 1.89983 0.67658 -0.001932 -0.002762 -0.003183 13.26947 2.67816 1.62268 -0.005626 -0.004200 -0.000543 0.47672 1.84614 12.93616 -0.009944 0.004534 0.005484 8.93166 4.07692 1.17282 -0.001867 0.000948 -0.001172 7.02900 5.25204 2.24450 -0.009305 0.006405 -0.007944 8.51434 4.13554 6.12246 0.001655 0.000932 -0.009796 10.40529 2.90674 5.04114 -0.006861 0.007864 -0.008946 7.25347 9.10197 7.24365 -0.004246 -0.006384 -0.003959 3.14430 6.14001 7.18796 -0.000963 0.003618 0.002274 1.10993 10.13181 9.31905 -0.004278 -0.004526 -0.002522 13.41928 12.12654 9.97195 -0.005974 -0.000715 0.000323 3.58483 0.31098 11.57541 -0.005212 -0.003096 -0.001518 4.75114 11.66395 11.06101 -0.011986 -0.002513 -0.003114 13.25584 3.36850 11.25943 0.004396 -0.007487 -0.010798 11.51852 3.43750 9.47947 -0.000951 -0.000918 0.000358 1.17326 5.00186 6.95094 -0.000851 -0.004945 -0.005205 2.92046 4.37790 8.58723 -0.026424 -0.010192 0.003175 11.81342 7.27631 3.75470 -0.007395 0.000798 0.019987 9.74258 8.43210 8.25882 0.003332 -0.001899 -0.013517 7.79936 10.64200 2.47121 -0.000136 -0.013864 -0.000448 6.38652 12.54152 1.74049 0.001194 -0.002130 0.000714 7.85952 1.43146 5.02296 -0.001415 -0.005248 -0.006366 9.28426 12.99424 5.76110 -0.003068 0.002639 0.004833 4.03329 2.72062 3.05838 0.003078 0.005378 0.014097 2.84087 3.46066 0.99068 0.004872 -0.004445 0.008345 5.85540 1.52547 12.12466 -0.006714 -0.004373 -0.000758 7.06343 0.85372 0.62070 0.016217 -0.007548 -0.003476 11.29992 6.61507 10.40614 0.004039 0.000583 0.000251 3.73858 2.86405 12.28841 -0.011774 -0.000157 -0.002288 ----------------------------------------------------------------------------------- total drift: -0.013779 -0.040005 0.046002 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6297627674 eV energy without entropy= -1428.6787551705 energy(sigma->0) = -1428.64609357 d Force = 0.5079440E-04[ 0.593E-04, 0.423E-04] d Energy = 0.6954147E-04-0.187E-04 d Force =-0.3292354E+00[-0.329E+00,-0.329E+00] d Ewald =-0.3292360E+00 0.601E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1259366E-03 (-0.1202489E-01) number of electron 692.0000066 magnetization augmentation part 29.5117215 magnetization free energy = -0.142862963999E+04 energy without entropy= -0.142867858378E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 2) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1958644E-03 (-0.2462439E-03) number of electron 692.0000066 magnetization augmentation part 29.5117651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9845 0.9845 free energy = -0.142862983585E+04 energy without entropy= -0.142867879319E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 3) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1253850E-04 (-0.5797672E-05) number of electron 692.0000066 magnetization augmentation part 29.5116930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5239 0.9902 2.0576 free energy = -0.142862982332E+04 energy without entropy= -0.142867877761E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 4) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) :-0.7797498E-06 (-0.2988979E-05) number of electron 692.0000066 magnetization augmentation part 29.5116930 magnetization free energy = -0.142862982410E+04 energy without entropy= -0.142867875621E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1553 2 -55.2466 3 -55.2653 4 -57.1752 5 -55.1126 6 -55.3156 7 -55.3312 8 -55.2158 9 -57.2524 10 -57.2729 11 -55.3617 12 -54.4446 13 -54.3261 14 -55.8762 15 -54.3777 16 -54.4945 17 -55.6867 18 -54.2644 19 -54.3665 20 -55.4068 21 -54.4203 22 -54.2579 23 -57.4289 24 -55.5380 25 -55.5346 26 -57.4707 27 -55.4384 28 -55.5439 29 -55.5090 30 -55.3573 31 -57.4049 32 -57.4511 33 -55.3236 34 -54.1327 35 -54.0828 36 -55.4455 37 -53.8916 38 -54.1533 39 -55.5863 40 -54.1511 41 -54.3213 42 -55.2698 43 -54.2824 44 -54.1429 45 -57.3194 46 -55.3469 47 -55.4278 48 -57.3129 49 -55.2946 50 -55.4987 51 -55.2686 52 -55.2150 53 -56.9546 54 -57.5094 55 -55.3807 56 -54.2122 57 -54.3037 58 -55.7125 59 -54.1847 60 -54.2830 61 -55.9926 62 -54.4008 63 -54.5715 64 -55.4158 65 -54.6765 66 -54.5172 67 -57.2304 68 -55.3998 69 -55.3997 70 -57.2917 71 -55.2406 72 -55.3428 73 -55.3934 74 -55.3227 75 -57.3318 76 -57.1751 77 -55.3187 78 -54.1834 79 -54.2379 80 -55.7610 81 -54.1493 82 -54.1988 83 -56.4644 84 -55.0503 85 -55.0418 86 -56.0569 87 -55.1960 88 -54.6330 89 -57.8837 90 -55.6141 91 -55.6203 92 -57.7302 93 -55.4276 94 -55.4543 95 -55.4357 96 -55.4157 97 -57.3618 98 -57.3072 99 -55.4595 100 -54.5547 101 -54.4404 102 -55.8774 103 -54.3244 104 -54.5310 105 -55.4762 106 -53.8044 107 -53.8670 108 -53.6644 109 -53.9911 110 -54.0608 111 -70.2756 112 -70.6291 113 -70.9107 114 -70.8786 115 -70.7009 116 -70.5744 117 -70.6085 118 -70.6987 119 -71.1975 120 -70.8114 121 -77.2677 122 -75.8479 123 -75.8201 124 -75.9539 125 -76.0086 126 -76.8745 127 -76.1022 128 -76.1912 129 -76.1443 130 -76.1537 131 -77.3117 132 -76.0990 133 -75.9481 134 -75.5368 135 -75.7696 136 -77.1954 137 -75.8598 138 -76.0266 139 -76.0149 140 -75.8843 141 -77.1472 142 -76.7050 143 -76.4550 144 -76.0772 145 -75.9975 146 -37.9614 147 -38.1228 148 -37.6265 149 -37.6363 150 -37.7616 151 -37.7737 152 -37.4826 153 -37.5189 154 -37.7595 155 -37.6641 156 -38.4118 157 -38.2183 158 -37.2881 159 -37.4147 160 -36.9737 161 -37.2930 162 -37.3377 163 -37.4317 164 -37.5899 165 -37.4541 166 -38.3000 167 -38.1295 168 -37.2481 169 -37.7283 170 -37.4159 171 -37.4443 172 -37.6388 173 -37.7350 174 -38.0390 175 -37.8638 176 -38.1801 177 -38.2703 178 -37.2797 179 -37.6910 180 -37.3839 181 -37.2070 182 -37.8832 183 -38.1211 184 -38.1973 185 -37.7415 186 -38.3342 187 -38.3701 188 -37.7157 189 -37.7566 190 -37.6064 191 -37.8241 192 -36.9029 193 -37.0585 194 -37.3396 195 -37.5958 196 -39.8464 197 -36.8211 E-fermi : -0.4042 XC(G=0): -7.3464 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9965 2.00000 2 -22.6725 2.00000 3 -22.6663 2.00000 4 -22.6278 2.00000 5 -22.6259 2.00000 6 -22.5757 2.00000 7 -22.5744 2.00000 8 -22.5425 2.00000 9 -22.4744 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 895.81438 895.81438 895.81438 Ewald -3814.03544 119.55756 -2870.60789 -159.66687 2274.15728 1149.23304 Hartree 6023.19792 9693.18268 6577.35943 -295.50369 1164.50384 223.29352 E(xc) -2772.76114 -2774.50433 -2771.97087 1.04925 5.79700 4.95545 Local -10843.52023-18535.33902-12390.46042 483.13211 -3366.92286 -1291.64287 n-local -1259.78766 -1258.79037 -1258.21905 -8.24278 0.16812 -5.25516 augment 137.11437 139.32774 140.84051 -0.37877 2.26717 0.22248 Kinetic 11614.17108 11704.64248 11658.79190 -18.31216 -81.26733 -76.41297 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8067203 -16.1088810 -18.4520142 2.0771039 -1.2967683 4.3934799 in kB -12.9176289 -10.5059567 -12.0341111 1.3546542 -0.8457317 2.8653579 external PRESSURE = -11.8192322 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.498E+02 -.131E+02 -.772E+02 0.533E+02 0.143E+02 0.795E+02 -.351E+01 -.115E+01 -.228E+01 -.615E-03 -.238E-02 0.892E-03 -.571E+02 0.709E+02 -.960E+02 0.576E+02 -.716E+02 0.966E+02 -.504E+00 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2363933E-03 (-0.1332590E-01) number of electron 692.0000063 magnetization augmentation part 29.5114719 magnetization free energy = -0.142863005971E+04 energy without entropy= -0.142867889159E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2301578E-03 (-0.2862146E-03) number of electron 692.0000063 magnetization augmentation part 29.5113845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9592 0.9592 free energy = -0.142863028987E+04 energy without entropy= -0.142867913887E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1628080E-04 (-0.6976387E-05) number of electron 692.0000063 magnetization augmentation part 29.5113524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4881 0.9873 1.9889 free energy = -0.142863027359E+04 energy without entropy= -0.142867909865E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 4) 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-76.45209 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8488351 -16.1127206 -18.5180643 2.0607529 -1.3065899 4.4059160 in kB -12.9450955 -10.5084609 -12.0771879 1.3439903 -0.8521372 2.8734686 external PRESSURE = -11.8435814 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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7.20578 -0.004459 0.007075 0.006814 3.15701 8.48518 8.96982 -0.000491 -0.006084 -0.006717 5.11019 9.75405 9.06414 -0.008213 0.004093 0.003769 3.04920 10.77575 10.04572 0.007744 -0.006490 -0.005612 1.68498 10.93109 9.77643 0.002248 -0.005536 0.004810 1.01719 12.10005 10.13246 0.003762 0.003966 0.003889 1.72294 13.17774 10.67554 -0.003080 0.007427 0.002719 3.05354 12.97978 11.05970 0.002360 -0.009915 0.000091 3.70977 11.78291 10.77148 -0.003820 -0.002594 0.000442 1.51101 3.62464 10.07620 -0.000586 -0.003852 -0.013098 0.10524 3.06395 10.24648 -0.008791 -0.014982 0.025597 12.57488 3.59655 9.26637 0.002005 -0.003518 0.010748 12.96839 4.30526 8.18247 -0.007603 0.006357 -0.005393 0.90523 4.52122 7.89220 0.016160 0.005200 -0.003815 1.86753 4.16772 8.77476 0.012836 0.011171 -0.035883 11.08480 5.87903 7.97850 0.005164 -0.019356 -0.004990 10.87357 7.00023 7.05780 -0.001948 0.009629 0.005337 11.51271 6.70837 5.84356 -0.003696 0.000826 -0.000486 12.29613 5.46148 6.03207 0.004135 -0.003652 0.005836 11.38470 7.52946 4.72555 -0.010285 0.010973 -0.000010 10.62767 8.67771 4.93929 0.000876 0.002544 -0.009146 10.10754 9.01499 6.19085 0.003567 -0.003368 -0.001943 10.19013 8.18365 7.29638 -0.004293 0.006136 -0.008028 9.32876 10.26202 6.06138 0.005133 -0.011820 0.015953 10.09314 9.65846 3.95731 0.004131 -0.018520 -0.000517 8.61070 11.69031 4.17472 0.000065 -0.012109 -0.010723 7.82219 11.58025 3.02526 -0.003442 0.005427 -0.005526 7.03641 12.65482 2.60701 0.008019 -0.003384 0.000989 7.04162 0.37257 3.35129 -0.001261 -0.009261 -0.004350 7.87262 0.49437 4.47031 0.012588 0.009766 0.009306 8.65797 12.90183 4.87665 0.009807 -0.010095 0.007047 5.59292 1.73084 1.95271 0.006138 0.006347 0.015921 4.40981 2.46581 2.06780 -0.003706 -0.007002 -0.000906 3.75617 2.87196 0.90792 -0.015317 0.014624 -0.022769 4.26397 2.54217 13.18558 0.013772 -0.005166 0.000862 5.44530 1.80593 13.09545 -0.003859 0.003498 -0.002816 6.12916 1.40696 0.70513 -0.011732 -0.005216 -0.015495 12.07935 6.87040 11.02204 0.002482 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11.40666 0.003463 0.000266 0.002103 10.91703 2.78169 2.58374 0.016356 -0.006550 0.009925 11.93030 11.29607 5.08514 -0.005573 -0.004491 0.002641 1.51312 1.26040 4.62370 -0.002848 -0.001363 0.002238 10.34203 13.31650 10.34979 0.000229 -0.001066 -0.006630 2.29125 3.68199 11.03310 0.001108 -0.005655 0.009154 1.22442 0.99612 10.88703 -0.002921 0.002982 -0.006719 4.71026 4.42127 5.13781 -0.002282 -0.001662 -0.003164 8.17990 7.44008 4.90371 -0.002889 -0.002258 -0.000268 2.02214 8.07849 9.19136 0.004618 0.000074 -0.001369 5.91923 10.59903 9.39957 0.000848 -0.000871 -0.004284 6.22556 1.45057 3.15079 -0.010786 0.018785 0.008313 10.53783 5.67798 9.06161 0.001489 0.008116 0.004330 13.03829 4.89009 5.25275 -0.004438 0.002741 -0.007057 8.77392 10.88199 6.96551 -0.001129 0.003666 -0.002322 10.23619 9.67188 2.74953 -0.003940 0.010508 0.002999 1.36329 9.90679 11.98567 0.001606 -0.011421 0.005930 1.03862 5.27181 0.49840 0.004013 0.012469 0.001602 5.22430 10.37219 2.43361 -0.002868 0.000052 0.002407 5.39470 11.63327 4.56707 -0.002047 -0.006168 -0.003080 2.21463 9.23980 6.21991 0.001073 0.004767 -0.004814 2.05580 7.96915 4.08781 -0.012482 -0.005302 0.003480 6.51022 11.58236 6.73826 -0.001976 -0.002272 0.000084 7.52777 0.09715 7.76527 -0.001568 -0.003714 0.001748 3.61568 1.72760 8.55363 -0.003725 -0.003581 0.000723 2.59008 13.15762 7.53197 -0.006093 -0.003052 0.002252 5.40433 6.20850 9.70742 0.004066 0.004197 -0.001192 8.91832 3.29757 11.94149 -0.003323 0.006153 0.005770 10.26820 7.70428 0.78717 0.001323 0.002700 -0.000289 12.01383 9.43777 0.88796 -0.000939 0.003956 -0.003188 10.19722 11.48299 11.10224 0.010642 0.002145 -0.007057 8.46164 9.73632 10.96441 0.004988 0.003550 -0.007763 1.25547 11.84163 0.15097 0.002573 0.001520 0.003159 1.80961 12.53299 2.47407 0.002598 -0.001843 -0.005448 11.07355 13.07585 3.27769 -0.004773 0.005854 0.006917 10.52167 12.28546 1.00318 0.000104 0.003742 -0.000394 1.48245 1.82266 7.65315 -0.002481 -0.005771 0.003989 10.90985 12.23474 7.74392 0.006625 0.004597 -0.001802 9.79854 1.11656 11.97620 -0.005998 -0.001650 -0.007762 9.14690 1.90079 0.67649 -0.003454 -0.004277 -0.005061 13.26905 2.67811 1.62256 -0.000815 -0.003224 0.001551 0.47598 1.84583 12.93574 0.002075 0.004158 0.004098 8.93098 4.07675 1.17236 -0.002039 0.001690 -0.006849 7.02790 5.25112 2.24386 -0.009128 0.007663 -0.006347 8.51316 4.13631 6.12194 0.004414 -0.000387 -0.005253 10.40434 2.90784 5.04126 0.001536 0.002556 -0.006368 7.25265 9.10164 7.24323 -0.000295 -0.003611 -0.004762 3.14405 6.13951 7.18768 -0.007311 -0.000756 0.001668 1.10913 10.13093 9.31842 -0.000128 0.000641 -0.000115 13.41848 12.12577 9.97220 -0.004087 0.000192 0.000038 3.58442 0.31007 11.57535 -0.006036 -0.003795 -0.002593 4.75067 11.66289 11.06016 -0.010752 -0.001713 -0.002178 13.25693 3.36821 11.25966 0.006326 -0.007939 -0.017824 11.51849 3.43806 9.48029 0.009642 -0.000574 -0.000231 1.17274 5.00132 6.94988 -0.006517 -0.015853 0.014155 2.92059 4.37633 8.58542 -0.022154 -0.008494 0.002899 11.81339 7.27553 3.75486 -0.008440 0.002369 0.019723 9.74282 8.43193 8.25968 0.002947 -0.001634 -0.013388 7.79883 10.64216 2.47156 0.002064 -0.007998 0.005171 6.38699 12.54183 1.74059 -0.003362 -0.003410 -0.005900 7.86015 1.43141 5.02293 -0.001742 0.007228 0.000966 9.28392 12.99418 5.76160 0.000149 0.003501 0.009053 4.03451 2.72151 3.05936 0.002515 0.006046 0.014016 2.84141 3.46094 0.99167 -0.002964 -0.000274 0.011094 5.85359 1.52464 12.12442 -0.006036 -0.004835 0.000739 7.06254 0.85333 0.62035 0.020356 -0.008798 -0.004127 11.30013 6.61456 10.40661 0.004958 0.000105 -0.000061 3.73748 2.86349 12.28881 -0.008770 -0.003164 0.011103 ----------------------------------------------------------------------------------- total drift: -0.019284 -0.033598 0.065184 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6302728509 eV energy without entropy= -1428.6790755308 energy(sigma->0) = -1428.64654041 d Force = 0.4008045E-03[ 0.280E-03, 0.521E-03] d Energy = 0.4487551E-03-0.480E-04 d Force =-0.2725946E-01[-0.273E-01,-0.273E-01] d Ewald =-0.2725933E-01-0.130E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000449 1 .order -0.000401 -0.000521 -0.000280 (g-gl).g = 0.261E-02 g.g = 0.336E-02 gl.gl = 0.249E-02 g(Force) = 0.336E-02 g(Stress)= 0.000E+00 ortho =-0.250E-03 gamma = 1.04879 trial = 0.16821 opt step = 0.24053 (harmonic = 0.36411) maximal distance =0.00148207 next E = -1428.630337 (d E = -0.00051) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.7688504E-04 (-0.2471266E-02) number of electron 692.0000062 magnetization augmentation part 29.5112562 magnetization free energy = -0.142863035047E+04 energy without entropy= -0.142867908273E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.4279197E-04 (-0.5307545E-04) number of electron 692.0000062 magnetization augmentation part 29.5112293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9702 0.9702 free energy = -0.142863039326E+04 energy without entropy= -0.142867913580E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 3) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.2965680E-05 (-0.1120995E-05) number of electron 692.0000062 magnetization augmentation part 29.5112293 magnetization free energy = -0.142863039030E+04 energy without entropy= -0.142867910873E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1551 2 -55.2472 3 -55.2658 4 -57.1750 5 -55.1126 6 -55.3155 7 -55.3310 8 -55.2160 9 -57.2534 10 -57.2745 11 -55.3641 12 -54.4464 13 -54.3281 14 -55.8781 15 -54.3804 16 -54.4961 17 -55.6873 18 -54.2640 19 -54.3660 20 -55.4061 21 -54.4199 22 -54.2577 23 -57.4289 24 -55.5380 25 -55.5342 26 -57.4702 27 -55.4380 28 -55.5435 29 -55.5087 30 -55.3572 31 -57.4045 32 -57.4507 33 -55.3227 34 -54.1321 35 -54.0825 36 -55.4453 37 -53.8919 38 -54.1525 39 -55.5856 40 -54.1508 41 -54.3212 42 -55.2689 43 -54.2818 44 -54.1417 45 -57.3192 46 -55.3468 47 -55.4274 48 -57.3125 49 -55.2943 50 -55.4985 51 -55.2684 52 -55.2149 53 -56.9548 54 -57.5102 55 -55.3809 56 -54.2126 57 -54.3037 58 -55.7123 59 -54.1847 60 -54.2825 61 -55.9923 62 -54.4000 63 -54.5706 64 -55.4142 65 -54.6749 66 -54.5155 67 -57.2308 68 -55.4007 69 -55.4003 70 -57.2916 71 -55.2404 72 -55.3431 73 -55.3943 74 -55.3234 75 -57.3321 76 -57.1747 77 -55.3192 78 -54.1843 79 -54.2386 80 -55.7616 81 -54.1495 82 -54.1987 83 -56.4647 84 -55.0528 85 -55.0428 86 -56.0582 87 -55.1962 88 -54.6341 89 -57.8841 90 -55.6144 91 -55.6209 92 -57.7306 93 -55.4281 94 -55.4549 95 -55.4371 96 -55.4165 97 -57.3610 98 -57.3075 99 -55.4595 100 -54.5545 101 -54.4401 102 -55.8783 103 -54.3242 104 -54.5308 105 -55.4762 106 -53.8043 107 -53.8660 108 -53.6631 109 -53.9900 110 -54.0602 111 -70.2760 112 -70.6317 113 -70.9099 114 -70.8778 115 -70.7006 116 -70.5751 117 -70.6084 118 -70.6999 119 -71.2000 120 -70.8115 121 -77.2700 122 -75.8470 123 -75.8185 124 -75.9549 125 -76.0108 126 -76.8752 127 -76.1030 128 -76.1904 129 -76.1445 130 -76.1536 131 -77.3098 132 -76.0988 133 -75.9476 134 -75.5378 135 -75.7646 136 -77.1942 137 -75.8610 138 -76.0264 139 -76.0143 140 -75.8828 141 -77.1501 142 -76.7049 143 -76.4536 144 -76.0742 145 -75.9985 146 -37.9624 147 -38.1236 148 -37.6287 149 -37.6370 150 -37.7610 151 -37.7757 152 -37.4808 153 -37.5194 154 -37.7597 155 -37.6617 156 -38.4125 157 -38.2206 158 -37.2886 159 -37.4158 160 -36.9746 161 -37.2934 162 -37.3398 163 -37.4346 164 -37.5869 165 -37.4517 166 -38.2983 167 -38.1283 168 -37.2511 169 -37.7290 170 -37.4180 171 -37.4467 172 -37.6409 173 -37.7330 174 -38.0392 175 -37.8657 176 -38.1808 177 -38.2720 178 -37.2793 179 -37.6904 180 -37.3829 181 -37.2077 182 -37.8855 183 -38.1184 184 -38.1913 185 -37.7472 186 -38.3362 187 -38.3718 188 -37.7119 189 -37.7585 190 -37.6112 191 -37.8249 192 -36.9018 193 -37.0612 194 -37.3393 195 -37.5930 196 -39.8468 197 -36.8156 E-fermi : -0.4032 XC(G=0): -7.3464 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9961 2.00000 2 -22.6727 2.00000 3 -22.6686 2.00000 4 -22.6266 2.00000 5 -22.6256 2.00000 6 -22.5784 2.00000 7 -22.5754 2.00000 8 -22.5411 2.00000 9 -22.4710 2.00000 10 -22.4484 2.00000 11 -22.4073 2.00000 12 -22.4036 2.00000 13 -22.3493 2.00000 14 -22.2991 2.00000 15 -22.2265 2.00000 16 -22.1023 2.00000 17 -22.0846 2.00000 18 -21.9852 2.00000 19 -21.9355 2.00000 20 -21.9032 2.00000 21 -21.8790 2.00000 22 -21.8668 2.00000 23 -21.7993 2.00000 24 -21.7420 2.00000 25 -21.4978 2.00000 26 -20.2830 2.00000 27 -19.9534 2.00000 28 -19.8908 2.00000 29 -19.8811 2.00000 30 -19.7750 2.00000 31 -19.7397 2.00000 32 -19.7346 2.00000 33 -19.6993 2.00000 34 -19.6519 2.00000 35 -19.3843 2.00000 36 -18.1691 2.00000 37 -18.1038 2.00000 38 -17.9794 2.00000 39 -17.9340 2.00000 40 -17.7575 2.00000 41 -17.2888 2.00000 42 -17.1362 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-0.000156 0.008802 0.003525 6.52753 8.43956 11.40620 0.005127 0.001148 -0.000602 10.91694 2.78189 2.58368 0.019236 -0.007974 0.008263 11.93029 11.29610 5.08503 -0.005911 -0.004655 0.001772 1.51324 1.26030 4.62377 -0.001200 -0.001254 0.002605 10.34188 13.31662 10.34970 -0.000501 0.000042 -0.006281 2.29170 3.68160 11.03288 -0.010799 -0.008838 -0.008313 1.22428 0.99589 10.88709 -0.002456 0.002833 -0.005511 4.71011 4.42119 5.13768 -0.001926 0.000222 -0.003423 8.17987 7.43995 4.90373 -0.001596 -0.001839 -0.000494 2.02196 8.07841 9.19130 0.009356 0.001267 -0.003198 5.91905 10.59905 9.39937 -0.001440 -0.001494 -0.006381 6.22576 1.45071 3.15073 -0.009046 0.018882 0.009362 10.53786 5.67798 9.06171 0.001991 0.008073 0.004185 13.03821 4.88988 5.25280 -0.009339 0.005157 -0.002744 8.77390 10.88203 6.96568 0.004063 -0.002010 -0.008975 10.23608 9.67171 2.74969 -0.004100 0.009920 -0.002867 1.36340 9.90671 11.98567 0.001485 -0.010508 0.005619 1.03862 5.27181 0.49860 0.003975 0.012371 0.002151 5.22429 10.37220 2.43368 -0.002205 0.000527 0.002159 5.39475 11.63327 4.56726 -0.002262 -0.006399 -0.003191 2.21453 9.24000 6.22005 0.002556 0.005408 -0.007052 2.05571 7.96944 4.08788 -0.013495 -0.005905 0.003620 6.51031 11.58243 6.73840 -0.002389 -0.001679 0.000374 7.52783 0.09729 7.76544 -0.000994 -0.004013 0.001735 3.61584 1.72775 8.55377 -0.004114 -0.003809 0.000779 2.59011 13.15776 7.53212 -0.004161 -0.002794 0.002330 5.40471 6.20870 9.70714 0.003567 0.004529 -0.001744 8.91815 3.29757 11.94177 -0.001927 0.005271 0.006970 10.26808 7.70452 0.78726 0.000982 0.001938 0.000369 12.01379 9.43786 0.88808 -0.000231 0.004159 -0.002212 10.19755 11.48288 11.10190 0.010969 0.002277 -0.007107 8.46201 9.73628 10.96415 0.004533 0.003261 -0.008435 1.25568 11.84162 0.15100 0.004260 0.000944 0.001976 1.80971 12.53297 2.47424 0.005579 -0.001850 -0.005164 11.07369 13.07595 3.27759 -0.003729 0.005481 0.005278 10.52193 12.28560 1.00295 0.001350 0.003904 0.000164 1.48257 1.82250 7.65323 -0.003837 -0.006944 0.003883 10.90970 12.23471 7.74391 0.007667 0.005597 -0.002032 9.79842 1.11677 11.97609 -0.007879 -0.002608 -0.009390 9.14688 1.90099 0.67646 -0.004605 -0.004304 -0.004928 13.26895 2.67809 1.62254 0.001150 -0.002600 0.002807 0.47581 1.84577 12.93566 0.005499 0.004018 0.003646 8.93083 4.07672 1.17226 -0.002178 0.001871 -0.008767 7.02765 5.25094 2.24370 -0.008631 0.007311 -0.005363 8.51291 4.13647 6.12182 0.004659 -0.000487 -0.003373 10.40412 2.90809 5.04127 0.004378 0.000734 -0.004376 7.25247 9.10156 7.24313 0.000729 -0.002532 -0.004759 3.14399 6.13941 7.18762 -0.008356 -0.001397 0.001594 1.10896 10.13074 9.31828 0.000929 0.001929 0.000669 13.41830 12.12561 9.97225 -0.002901 0.000320 0.000228 3.58432 0.30987 11.57533 -0.006172 -0.004162 -0.002686 4.75055 11.66266 11.05997 -0.010000 -0.001657 -0.001806 13.25718 3.36813 11.25968 0.006137 -0.007171 -0.016829 11.51848 3.43818 9.48047 0.012458 -0.000371 -0.000276 1.17262 5.00119 6.94965 -0.007760 -0.018446 0.018548 2.92057 4.37597 8.58504 -0.017880 -0.007614 0.001797 11.81337 7.27537 3.75493 -0.008191 0.002390 0.018299 9.74288 8.43189 8.25984 0.002509 -0.001258 -0.012556 7.79872 10.64217 2.47164 0.002432 -0.005418 0.007212 6.38710 12.54189 1.74060 -0.004445 -0.003802 -0.007513 7.86029 1.43139 5.02292 -0.001567 0.011809 0.003897 9.28384 12.99417 5.76171 0.001242 0.003422 0.010595 4.03477 2.72171 3.05960 0.002645 0.006154 0.013083 2.84154 3.46099 0.99190 -0.005998 0.001524 0.011606 5.85319 1.52445 12.12437 -0.005978 -0.005083 0.000959 7.06239 0.85323 0.62027 0.019473 -0.008128 -0.004347 11.30019 6.61445 10.40671 0.004909 -0.000348 -0.000022 3.73722 2.86337 12.28890 -0.007637 -0.004268 0.014637 ----------------------------------------------------------------------------------- total drift: -0.018376 -0.037054 0.045331 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6303902978 eV energy without entropy= -1428.6791087251 energy(sigma->0) = -1428.64662977 d Force = 0.1092088E-03[ 0.978E-04, 0.121E-03] d Energy = 0.1174469E-03-0.824E-05 d Force =-0.1171567E-01[-0.117E-01,-0.117E-01] d Ewald =-0.1171599E-01 0.314E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5118496E-04 (-0.9749350E-02) number of electron 692.0000059 magnetization augmentation part 29.5109791 magnetization free energy = -0.142863034208E+04 energy without entropy= -0.142867895054E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1612730E-03 (-0.2038122E-03) number of electron 692.0000059 magnetization augmentation part 29.5109333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9879 0.9879 free energy = -0.142863050335E+04 energy without entropy= -0.142867910942E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 3) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.1174337E-04 (-0.5108986E-05) number of electron 692.0000059 magnetization augmentation part 29.5109124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5165 0.9884 2.0445 free energy = -0.142863049161E+04 energy without entropy= -0.142867907478E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4739122E-06 (-0.2213837E-05) number of electron 692.0000059 magnetization augmentation part 29.5109124 magnetization free energy = -0.142863049113E+04 energy without entropy= -0.142867903828E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1551 2 -55.2476 3 -55.2663 4 -57.1755 5 -55.1129 6 -55.3159 7 -55.3314 8 -55.2160 9 -57.2541 10 -57.2756 11 -55.3658 12 -54.4478 13 -54.3296 14 -55.8797 15 -54.3821 16 -54.4976 17 -55.6875 18 -54.2639 19 -54.3657 20 -55.4057 21 -54.4196 22 -54.2576 23 -57.4288 24 -55.5378 25 -55.5339 26 -57.4700 27 -55.4377 28 -55.5435 29 -55.5087 30 -55.3567 31 -57.4044 32 -57.4504 33 -55.3220 34 -54.1318 35 -54.0824 36 -55.4453 37 -53.8918 38 -54.1520 39 -55.5850 40 -54.1498 41 -54.3204 42 -55.2684 43 -54.2818 44 -54.1414 45 -57.3189 46 -55.3468 47 -55.4272 48 -57.3118 49 -55.2945 50 -55.4985 51 -55.2681 52 -55.2147 53 -56.9549 54 -57.5109 55 -55.3805 56 -54.2123 57 -54.3032 58 -55.7119 59 -54.1846 60 -54.2822 61 -55.9917 62 -54.3987 63 -54.5692 64 -55.4126 65 -54.6738 66 -54.5145 67 -57.2309 68 -55.4012 69 -55.4009 70 -57.2917 71 -55.2408 72 -55.3436 73 -55.3947 74 -55.3233 75 -57.3323 76 -57.1754 77 -55.3196 78 -54.1844 79 -54.2387 80 -55.7622 81 -54.1501 82 -54.1991 83 -56.4658 84 -55.0546 85 -55.0435 86 -56.0588 87 -55.1964 88 -54.6343 89 -57.8841 90 -55.6150 91 -55.6218 92 -57.7313 93 -55.4289 94 -55.4556 95 -55.4381 96 -55.4168 97 -57.3610 98 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-37.8671 176 -38.1820 177 -38.2726 178 -37.2782 179 -37.6896 180 -37.3832 181 -37.2088 182 -37.8873 183 -38.1173 184 -38.1879 185 -37.7505 186 -38.3376 187 -38.3725 188 -37.7101 189 -37.7599 190 -37.6135 191 -37.8248 192 -36.9004 193 -37.0625 194 -37.3392 195 -37.5915 196 -39.8474 197 -36.8123 E-fermi : -0.4024 XC(G=0): -7.3464 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9958 2.00000 2 -22.6738 2.00000 3 -22.6704 2.00000 4 -22.6268 2.00000 5 -22.6247 2.00000 6 -22.5805 2.00000 7 -22.5752 2.00000 8 -22.5405 2.00000 9 -22.4691 2.00000 10 -22.4482 2.00000 11 -22.4088 2.00000 12 -22.4039 2.00000 13 -22.3483 2.00000 14 -22.2987 2.00000 15 -22.2252 2.00000 16 -22.1028 2.00000 17 -22.0846 2.00000 18 -21.9846 2.00000 19 -21.9355 2.00000 20 -21.9047 2.00000 21 -21.8774 2.00000 22 -21.8667 2.00000 23 -21.7993 2.00000 24 -21.7401 2.00000 25 -21.4884 2.00000 26 -20.2836 2.00000 27 -19.9533 2.00000 28 -19.8903 2.00000 29 -19.8807 2.00000 30 -19.7751 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-.120E-04 -.435E-03 ----------------------------------------------------------------------------------------------- 0.107E+02 0.383E+01 0.596E+02 -.858E-12 -.249E-13 -.195E-12 -.107E+02 -.384E+01 -.595E+02 -.116E-01 -.188E-01 -.232E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61681 5.98022 11.94294 -0.007460 -0.010441 0.004078 0.30589 6.68353 12.54825 -0.001254 0.003329 0.003419 0.39651 7.95562 11.96421 -0.002002 0.002381 0.000843 12.79067 8.06661 10.92806 0.002752 0.007911 -0.004795 1.31788 8.90152 12.40056 -0.009066 -0.005206 -0.011109 2.12212 8.49133 13.45762 0.000559 -0.007430 0.002220 2.04199 7.21166 0.48805 0.003095 -0.000184 0.004521 1.13817 6.25610 0.03986 -0.009559 -0.006709 -0.011843 2.88346 7.18725 1.71177 0.000127 -0.002313 -0.001322 3.01265 9.32457 0.76229 0.003461 -0.004872 -0.002952 3.64726 9.08764 3.13509 0.002859 -0.000627 0.000628 4.58727 10.10652 3.27477 0.013331 0.009641 -0.003290 4.67972 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-0.033082 0.057591 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6304911343 eV energy without entropy= -1428.6790382829 energy(sigma->0) = -1428.64667352 d Force = 0.8946463E-04[-0.168E-04, 0.196E-03] d Energy = 0.1008365E-03-0.114E-04 d Force =-0.2342213E-01[-0.234E-01,-0.234E-01] d Ewald =-0.2342166E-01-0.472E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2261729E-03 (-0.1390299E-01) number of electron 692.0000057 magnetization augmentation part 29.5112320 magnetization free energy = -0.142863071778E+04 energy without entropy= -0.142867923272E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2355131E-03 (-0.2939513E-03) number of electron 692.0000057 magnetization augmentation part 29.5113007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9585 0.9585 free energy = -0.142863095329E+04 energy without entropy= -0.142867949775E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1716545E-04 (-0.7159297E-05) number of electron 692.0000057 magnetization augmentation part 29.5112767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4912 0.9773 2.0051 free energy = -0.142863093613E+04 energy without entropy= -0.142867947455E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 4) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.6347254E-06 (-0.3499591E-05) number of electron 692.0000057 magnetization augmentation part 29.5112767 magnetization free energy = -0.142863093549E+04 energy without entropy= -0.142867945234E+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 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0.19136 0.47965 6.54746 -0.001708 0.000697 0.004482 0.67634 0.53110 5.12371 0.000874 -0.003816 -0.002826 0.61456 1.16500 7.68330 -0.003101 0.000546 -0.000693 13.31337 0.96317 8.83121 -0.001935 -0.002512 -0.005136 12.14537 0.20561 8.80428 0.002670 0.002940 0.015015 11.77617 12.89777 7.71396 0.002697 -0.001075 -0.010326 11.45041 0.31140 10.09918 -0.001849 0.002920 -0.004192 0.04456 1.48753 10.24603 0.000246 -0.001779 -0.001548 11.91456 1.47433 12.25892 -0.011519 -0.004942 -0.005097 10.56349 1.48966 12.65323 0.008558 -0.001514 0.010621 10.19539 1.93683 0.38321 0.001769 0.012085 0.001750 11.16524 2.40182 1.27256 0.006146 -0.000826 0.005815 12.51186 2.36148 0.90321 -0.007120 0.004096 -0.002702 12.88763 1.88984 13.18685 -0.007737 -0.008348 -0.005462 9.77145 3.39385 3.04095 -0.004176 0.006882 0.005013 8.81278 4.03812 2.25110 0.003946 -0.007321 0.011980 7.75222 4.71673 2.85836 -0.009628 -0.001794 -0.013107 7.63752 4.75552 4.24639 0.006424 -0.008500 -0.018905 8.59148 4.09400 5.03267 -0.010764 0.003953 -0.002644 9.64675 3.41332 4.43880 -0.009735 0.004597 -0.004359 5.40713 5.37058 5.42634 -0.000992 0.001785 -0.005814 5.12964 6.50988 6.37552 0.005468 0.002609 -0.005324 6.23767 7.36576 6.36686 -0.004333 0.000057 -0.003556 7.18332 6.87916 5.33967 -0.005034 -0.001579 -0.003946 6.37991 8.44765 7.23237 -0.001074 -0.000702 -0.001139 5.30901 8.65371 8.08986 -0.007900 0.001616 0.011403 4.15732 7.86473 8.05244 -0.005173 0.005142 0.003641 4.03592 6.76030 7.20525 -0.003863 0.003209 0.003218 3.15632 8.48457 8.96908 -0.005838 -0.001405 -0.002071 5.10915 9.75400 9.06316 -0.000798 -0.002114 0.000091 3.04854 10.77518 10.04491 0.000756 -0.011360 -0.006978 1.68425 10.93024 9.77568 -0.002116 0.000903 0.006920 1.01651 12.09932 10.13219 -0.000038 -0.002715 0.001449 1.72238 13.17687 10.67545 -0.003193 0.001495 0.000270 3.05313 12.97864 11.05939 -0.006172 0.002660 0.002123 3.70917 11.78204 10.77084 -0.005201 -0.006708 -0.002038 1.51171 3.62315 10.07480 0.031893 0.006279 0.007941 0.10570 3.06346 10.24671 0.000210 -0.016250 0.004118 12.57516 3.59636 9.26687 -0.006194 -0.001867 0.009371 12.96801 4.30463 8.18251 0.009403 0.007395 -0.003855 0.90528 4.52009 7.89147 -0.011078 0.016964 -0.024999 1.86806 4.16669 8.77269 -0.013067 -0.014863 0.012076 11.08495 5.87861 7.97888 -0.008319 -0.000040 0.000054 10.87342 7.00028 7.05831 0.005532 -0.005091 0.000152 11.51231 6.70797 5.84382 -0.005428 0.006632 0.001889 12.29570 5.46095 6.03242 0.003580 -0.003095 -0.000213 11.38439 7.52910 4.72564 -0.010121 0.004736 0.014459 10.62756 8.67734 4.93961 -0.004176 0.004921 0.000110 10.10739 9.01465 6.19142 0.005161 -0.001907 -0.008116 10.19001 8.18364 7.29706 0.001359 -0.000639 -0.012604 9.32870 10.26157 6.06209 -0.001802 0.005284 0.011187 10.09283 9.65790 3.95787 -0.000285 -0.010707 0.005555 8.61062 11.69009 4.17522 0.001105 0.000850 -0.003128 7.82215 11.58063 3.02583 -0.002453 -0.013945 -0.015738 7.03688 12.65517 2.60697 0.005138 0.005588 0.005873 7.04227 0.37303 3.35114 0.007621 -0.003988 0.008893 7.87337 0.49484 4.47071 0.002267 -0.014747 -0.014034 8.65809 12.90178 4.87729 0.002834 -0.006229 -0.001988 5.59336 1.73131 1.95326 -0.000683 0.006399 -0.013957 4.41032 2.46634 2.06873 -0.007221 -0.001525 -0.002548 3.75595 2.87220 0.90877 0.005330 0.001451 -0.009533 4.26300 2.54150 13.18651 -0.000984 0.006802 -0.016589 5.44405 1.80520 13.09546 -0.004403 0.002530 -0.003686 6.12831 1.40674 0.70466 0.006164 -0.014612 0.011954 12.07990 6.86932 11.02255 0.004578 -0.003697 0.004543 3.38533 8.50565 1.86400 -0.003098 0.012198 0.014489 6.19064 2.15046 8.89630 0.003502 0.001807 0.008651 8.42084 7.45147 12.40183 -0.006531 -0.013327 -0.005498 13.38209 13.01911 4.43476 -0.005590 -0.002869 -0.007136 12.27490 1.05571 10.94320 -0.009907 0.005414 -0.001348 6.71691 5.62816 4.91535 -0.021525 0.009654 0.016342 3.75416 9.65495 9.50346 -0.000114 -0.003122 0.000144 12.04679 5.03803 7.38288 0.010796 -0.009531 -0.000385 9.30116 10.57074 4.69807 0.016394 -0.024460 0.016922 3.79726 11.11158 6.74691 -0.011932 -0.019277 -0.007141 12.19619 4.85585 12.18610 0.003740 0.006115 -0.002744 12.54696 8.97017 10.14122 0.003954 -0.006402 0.007881 3.07611 6.26180 2.48562 0.000320 -0.002302 0.004694 3.32481 10.49583 0.61603 0.004102 0.003456 0.001748 12.27400 11.47758 12.74254 0.003633 0.003187 -0.012370 7.73508 1.04082 10.27722 -0.003863 0.002954 0.002709 4.82575 3.83110 8.01113 0.003233 0.005943 -0.000922 9.76458 5.74943 13.33481 -0.000225 0.009109 0.005063 6.52903 8.44043 11.40421 -0.000177 0.001387 0.001757 10.91678 2.78261 2.58347 0.018605 -0.011227 0.001051 11.93019 11.29620 5.08455 -0.003397 -0.002606 -0.000066 1.51375 1.25986 4.62412 0.000427 0.001778 0.001709 10.34125 13.31713 10.34924 -0.001560 0.000376 -0.001346 2.29318 3.67979 11.03149 -0.024368 -0.005879 -0.024432 1.22369 0.99495 10.88729 0.002209 0.007627 -0.001092 4.70950 4.42088 5.13712 -0.004090 -0.002643 -0.004062 8.17973 7.43939 4.90382 -0.002095 -0.000019 -0.000911 2.02142 8.07811 9.19099 0.004626 -0.003058 -0.002523 5.91819 10.59909 9.39842 -0.001615 -0.002441 -0.005523 6.22658 1.45152 3.15061 0.000607 0.008015 0.016058 10.53801 5.67802 9.06215 0.002325 0.005134 0.003262 13.03764 4.88914 5.25309 -0.008312 0.005893 -0.002729 8.77401 10.88205 6.96616 0.003410 -0.004144 -0.006313 10.23558 9.67106 2.75021 -0.002173 0.010404 -0.008672 1.36388 9.90627 11.98570 0.000693 -0.004035 0.002016 1.03866 5.27196 0.49949 0.002806 0.007079 0.004456 5.22425 10.37224 2.43398 0.003471 0.003476 -0.002998 5.39497 11.63319 4.56801 0.002882 -0.000182 -0.002879 2.21412 9.24091 6.22053 0.001858 0.005288 -0.007445 2.05515 7.97059 4.08821 -0.014678 -0.006973 0.002968 6.51068 11.58274 6.73898 -0.004159 0.000883 0.000621 7.52807 0.09784 7.76620 0.003789 -0.004650 0.001446 3.61645 1.72836 8.55440 -0.006893 -0.001447 0.002220 2.59026 13.15836 7.53278 0.004368 -0.001557 0.001553 5.40640 6.20960 9.70590 0.002958 0.003748 -0.002634 8.91744 3.29761 11.94309 0.001626 0.002778 0.008641 10.26760 7.70553 0.78765 0.000319 -0.001313 0.002885 12.01363 9.43834 0.88859 0.000979 0.004831 -0.000566 10.19907 11.48244 11.10039 0.011113 0.000879 -0.004696 8.46363 9.73615 10.96295 0.002719 0.002334 -0.009702 1.25664 11.84159 0.15109 0.013242 -0.002719 -0.005583 1.81028 12.53282 2.47494 0.016492 -0.001477 -0.003362 11.07428 13.07643 3.27721 0.001836 0.002547 -0.003094 10.52305 12.28626 1.00195 0.005763 0.003569 0.001675 1.48301 1.82167 7.65364 -0.006461 -0.008556 0.002281 10.90918 12.23466 7.74384 0.009897 0.007615 -0.003662 9.79780 1.11760 11.97548 -0.008339 -0.003881 -0.009311 9.14668 1.90181 0.67629 -0.009466 -0.004571 -0.004214 13.26856 2.67799 1.62248 0.007542 -0.000827 0.005427 0.47520 1.84554 12.93533 0.014836 0.003104 0.002153 8.93015 4.07659 1.17168 -0.002221 0.001684 -0.007963 7.02647 5.25021 2.24300 -0.006076 0.006070 -0.002676 8.51189 4.13718 6.12126 0.004669 -0.000270 0.002100 10.40329 2.90914 5.04130 0.012480 -0.004787 0.001988 7.25172 9.10120 7.24265 0.004210 0.001166 -0.004414 3.14362 6.13892 7.18739 -0.010552 -0.002763 0.001037 1.10822 10.12994 9.31770 0.003716 0.005923 0.002704 13.41750 12.12489 9.97249 0.003150 0.000914 0.000550 3.58383 0.30895 11.57522 -0.005116 -0.004570 -0.002704 4.74994 11.66165 11.05915 -0.004890 -0.001091 0.000357 13.25830 3.36773 11.25959 0.002744 -0.002072 -0.004140 11.51866 3.43869 9.48122 0.012082 -0.001345 0.001501 1.17199 5.00038 6.94897 -0.006616 -0.016691 0.014501 2.92036 4.37436 8.58340 0.006938 -0.001457 -0.004380 11.81321 7.27469 3.75541 -0.006906 0.002777 0.011026 9.74315 8.43171 8.26042 -0.000308 0.001093 -0.008888 7.79827 10.64221 2.47208 0.003302 0.000347 0.010288 6.38746 12.54211 1.74056 -0.003105 -0.003575 -0.006190 7.86084 1.43153 5.02295 -0.001108 0.020710 0.009646 9.28354 12.99417 5.76235 0.004969 0.002138 0.013866 4.03595 2.72265 3.06074 0.003424 0.004989 0.005960 2.84195 3.46128 0.99302 -0.018259 0.008807 0.010868 5.85140 1.52360 12.12416 -0.005167 -0.005363 0.000735 7.06191 0.85273 0.61986 0.010071 -0.002202 -0.005027 11.30047 6.61396 10.40715 0.005993 -0.002650 0.001040 3.73605 2.86278 12.28952 -0.003773 -0.006988 0.022344 ----------------------------------------------------------------------------------- total drift: -0.017301 -0.030597 0.069326 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6309354940 eV energy without entropy= -1428.6794523416 energy(sigma->0) = -1428.64710778 d Force = 0.4031231E-03[ 0.291E-03, 0.515E-03] d Energy = 0.4443597E-03-0.412E-04 d Force =-0.4786209E+00[-0.478E+00,-0.479E+00] d Ewald =-0.4786216E+00 0.639E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000444 1 .order -0.000403 -0.000515 -0.000291 (g-gl).g = 0.265E-02 g.g = 0.253E-02 gl.gl = 0.336E-02 g(Force) = 0.253E-02 g(Stress)= 0.000E+00 ortho =-0.116E-03 gamma = 0.78946 trial = 0.21160 opt step = 0.31529 (harmonic = 0.48542) maximal distance =0.00143583 next E = -1428.631012 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.8883270E-04 (-0.3356226E-02) number of electron 692.0000056 magnetization augmentation part 29.5114176 magnetization free energy = -0.142863102496E+04 energy without entropy= -0.142867952911E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.5785913E-04 (-0.7134830E-04) number of electron 692.0000056 magnetization augmentation part 29.5114480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9632 0.9632 free energy = -0.142863108282E+04 energy without entropy= -0.142867959784E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.4193760E-05 (-0.1463283E-05) number of electron 692.0000056 magnetization augmentation part 29.5114480 magnetization free energy = -0.142863107863E+04 energy without entropy= -0.142867958920E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1543 2 -55.2475 3 -55.2661 4 -57.1752 5 -55.1127 6 -55.3159 7 -55.3314 8 -55.2161 9 -57.2552 10 -57.2765 11 -55.3669 12 -54.4489 13 -54.3303 14 -55.8806 15 -54.3831 16 -54.4986 17 -55.6883 18 -54.2651 19 -54.3664 20 -55.4062 21 -54.4203 22 -54.2586 23 -57.4285 24 -55.5383 25 -55.5341 26 -57.4698 27 -55.4379 28 -55.5434 29 -55.5090 30 -55.3572 31 -57.4041 32 -57.4503 33 -55.3215 34 -54.1313 35 -54.0821 36 -55.4450 37 -53.8922 38 -54.1514 39 -55.5842 40 -54.1495 41 -54.3205 42 -55.2678 43 -54.2814 44 -54.1404 45 -57.3186 46 -55.3459 47 -55.4261 48 -57.3113 49 -55.2935 50 -55.4973 51 -55.2669 52 -55.2141 53 -56.9546 54 -57.5106 55 -55.3803 56 -54.2125 57 -54.3029 58 -55.7112 59 -54.1842 60 -54.2821 61 -55.9911 62 -54.3990 63 -54.5694 64 -55.4121 65 -54.6728 66 -54.5139 67 -57.2313 68 -55.4012 69 -55.4009 70 -57.2915 71 -55.2405 72 -55.3432 73 -55.3947 74 -55.3235 75 -57.3333 76 -57.1744 77 -55.3190 78 -54.1845 79 -54.2387 80 -55.7622 81 -54.1496 82 -54.1981 83 -56.4674 84 -55.0537 85 -55.0431 86 -56.0592 87 -55.1961 88 -54.6348 89 -57.8842 90 -55.6143 91 -55.6208 92 -57.7326 93 -55.4281 94 -55.4551 95 -55.4378 96 -55.4162 97 -57.3613 98 -57.3062 99 -55.4594 100 -54.5544 101 -54.4404 102 -55.8784 103 -54.3241 104 -54.5302 105 -55.4752 106 -53.8032 107 -53.8646 108 -53.6614 109 -53.9883 110 -54.0594 111 -70.2749 112 -70.6352 113 -70.9091 114 -70.8762 115 -70.7010 116 -70.5773 117 -70.6077 118 -70.6999 119 -71.2034 120 -70.8091 121 -77.2720 122 -75.8455 123 -75.8198 124 -75.9566 125 -76.0125 126 -76.8738 127 -76.1026 128 -76.1899 129 -76.1443 130 -76.1536 131 -77.3061 132 -76.0980 133 -75.9461 134 -75.5368 135 -75.7669 136 -77.1951 137 -75.8624 138 -76.0263 139 -76.0162 140 -75.8829 141 -77.1513 142 -76.7038 143 -76.4563 144 -76.0758 145 -75.9973 146 -37.9652 147 -38.1264 148 -37.6347 149 -37.6420 150 -37.7650 151 -37.7783 152 -37.4800 153 -37.5219 154 -37.7623 155 -37.6590 156 -38.4124 157 -38.2223 158 -37.2897 159 -37.4153 160 -36.9736 161 -37.2939 162 -37.3435 163 -37.4374 164 -37.5824 165 -37.4493 166 -38.2974 167 -38.1268 168 -37.2500 169 -37.7304 170 -37.4202 171 -37.4487 172 -37.6397 173 -37.7305 174 -38.0393 175 -37.8679 176 -38.1830 177 -38.2730 178 -37.2786 179 -37.6878 180 -37.3829 181 -37.2095 182 -37.8921 183 -38.1192 184 -38.1942 185 -37.7575 186 -38.3386 187 -38.3739 188 -37.7096 189 -37.7573 190 -37.6138 191 -37.8253 192 -36.8983 193 -37.0654 194 -37.3387 195 -37.5867 196 -39.8456 197 -36.8107 E-fermi : -0.4020 XC(G=0): -7.3463 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9975 2.00000 2 -22.6751 2.00000 3 -22.6700 2.00000 4 -22.6262 2.00000 5 -22.6186 2.00000 6 -22.5791 2.00000 7 -22.5747 2.00000 8 -22.5410 2.00000 9 -22.4734 2.00000 10 -22.4483 2.00000 11 -22.4093 2.00000 12 -22.4039 2.00000 13 -22.3517 2.00000 14 -22.2971 2.00000 15 -22.2272 2.00000 16 -22.1016 2.00000 17 -22.0847 2.00000 18 -21.9862 2.00000 19 -21.9346 2.00000 20 -21.9053 2.00000 21 -21.8812 2.00000 22 -21.8682 2.00000 23 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0.003071 0.000634 -0.000624 12.54704 8.96994 10.14129 0.003307 -0.004130 0.005077 3.07604 6.26201 2.48596 -0.000016 -0.001789 0.006910 3.32497 10.49589 0.61600 0.004625 0.000701 0.002086 12.27439 11.47763 12.74250 0.001826 0.000455 -0.013889 7.73473 1.04077 10.27769 -0.006162 0.004548 0.005002 4.82606 3.83123 8.01105 0.004677 0.006692 -0.001659 9.76468 5.74961 13.33483 -0.000468 0.009896 0.005029 6.52942 8.44066 11.40369 0.001621 0.002001 -0.001431 10.91679 2.78277 2.58342 0.017725 -0.010221 0.001320 11.93015 11.29621 5.08442 -0.002821 -0.001272 -0.001219 1.51388 1.25975 4.62422 0.001855 0.001319 0.002022 10.34108 13.31727 10.34911 -0.002762 0.001698 -0.000415 2.29346 3.67930 11.03102 -0.014335 -0.007598 -0.017431 1.22353 0.99471 10.88734 0.002719 0.007466 0.000786 4.70933 4.42080 5.13697 -0.006036 -0.003507 -0.005491 8.17969 7.43924 4.90384 -0.002228 -0.000745 -0.000972 2.02133 8.07804 9.19089 -0.001565 -0.005733 -0.002273 5.91795 10.59908 9.39816 -0.000147 0.001397 -0.005785 6.22678 1.45177 3.15061 0.004953 0.004643 0.017062 10.53805 5.67805 9.06228 0.002855 0.004427 0.003308 13.03745 4.88897 5.25319 -0.004715 0.001212 -0.006788 8.77407 10.88201 6.96622 -0.000393 -0.000123 0.001435 10.23544 9.67092 2.75031 -0.003306 0.008964 -0.005895 1.36401 9.90613 11.98572 0.000446 -0.001771 0.000819 1.03868 5.27203 0.49973 0.002135 0.005054 0.005367 5.22423 10.37226 2.43406 0.005562 0.004592 -0.004979 5.39502 11.63315 4.56820 0.005441 0.002974 -0.002358 2.21403 9.24116 6.22064 -0.000021 0.004922 -0.005434 2.05497 7.97088 4.08830 -0.014670 -0.006658 0.002729 6.51076 11.58281 6.73913 -0.004502 0.001523 0.000750 7.52813 0.09797 7.76640 0.005316 -0.004602 0.001718 3.61660 1.72851 8.55457 -0.007640 -0.000208 0.003171 2.59030 13.15851 7.53296 0.006384 -0.001125 0.001443 5.40685 6.20985 9.70557 0.003527 0.003234 -0.002686 8.91726 3.29762 11.94345 0.001652 0.002528 0.008718 10.26748 7.70580 0.78776 0.000219 -0.002027 0.003862 12.01359 9.43847 0.88872 0.000745 0.005081 -0.000396 10.19950 11.48233 11.09997 0.011183 -0.000334 -0.003603 8.46406 9.73612 10.96261 0.002620 0.001942 -0.009858 1.25691 11.84158 0.15111 0.015766 -0.003807 -0.007514 1.81046 12.53278 2.47511 0.018564 -0.001355 -0.002622 11.07443 13.07657 3.27711 0.003193 0.001918 -0.005033 10.52336 12.28644 1.00170 0.006271 0.003443 0.001730 1.48311 1.82144 7.65375 -0.006029 -0.008183 0.001949 10.90907 12.23466 7.74381 0.009910 0.007787 -0.004032 9.79761 1.11781 11.97529 -0.006815 -0.003238 -0.007584 9.14662 1.90202 0.67623 -0.010852 -0.004332 -0.003792 13.26848 2.67796 1.62247 0.008705 -0.000454 0.005778 0.47507 1.84549 12.93526 0.016054 0.002822 0.002086 8.92997 4.07656 1.17150 -0.002410 0.001377 -0.005373 7.02614 5.25003 2.24281 -0.005381 0.005399 -0.001927 8.51164 4.13736 6.12112 0.004238 0.000047 0.003079 10.40310 2.90941 5.04131 0.013747 -0.005676 0.003586 7.25153 9.10111 7.24252 0.004890 0.002175 -0.004214 3.14349 6.13878 7.18734 -0.010313 -0.002430 0.001027 1.10804 10.12974 9.31756 0.004101 0.006850 0.003284 13.41729 12.12471 9.97255 0.005128 0.000939 0.000830 3.58368 0.30870 11.57519 -0.004453 -0.004290 -0.002156 4.74976 11.66138 11.05893 -0.003198 -0.001069 0.001147 13.25861 3.36761 11.25953 0.001346 -0.000473 0.001262 11.51875 3.43882 9.48142 0.008745 -0.001975 0.002812 1.17181 5.00011 6.94885 -0.004672 -0.013777 0.008396 2.92028 4.37393 8.58296 0.014183 -0.000024 -0.006527 11.81315 7.27452 3.75557 -0.006653 0.002907 0.009082 9.74322 8.43166 8.26054 -0.001082 0.001842 -0.007896 7.79816 10.64222 2.47222 0.003299 0.000457 0.010094 6.38755 12.54216 1.74053 -0.001475 -0.003002 -0.003936 7.86098 1.43161 5.02298 -0.000828 0.020539 0.009802 9.28347 12.99418 5.76255 0.005450 0.001640 0.014116 4.03627 2.72291 3.06107 0.003883 0.004596 0.003656 2.84203 3.46137 0.99335 -0.021021 0.010486 0.010333 5.85091 1.52336 12.12411 -0.005176 -0.005596 0.000646 7.06182 0.85258 0.61975 0.006645 -0.000334 -0.005040 11.30056 6.61383 10.40727 0.006482 -0.003480 0.001830 3.73573 2.86260 12.28974 -0.003439 -0.007426 0.022776 ----------------------------------------------------------------------------------- total drift: -0.014785 -0.030975 0.047807 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6310786268 eV energy without entropy= -1428.6795891982 energy(sigma->0) = -1428.64724882 d Force = 0.1319539E-03[ 0.121E-03, 0.142E-03] d Energy = 0.1431328E-03-0.112E-04 d Force =-0.2343922E+00[-0.234E+00,-0.234E+00] d Ewald =-0.2343927E+00 0.452E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6426341E-04 (-0.1323451E-01) number of electron 692.0000054 magnetization augmentation part 29.5117556 magnetization free energy = -0.142863101856E+04 energy without entropy= -0.142867950738E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2153826E-03 (-0.2727972E-03) number of electron 692.0000054 magnetization augmentation part 29.5118069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9840 0.9840 free energy = -0.142863123394E+04 energy without entropy= -0.142867975517E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1577457E-04 (-0.6820912E-05) number of electron 692.0000054 magnetization augmentation part 29.5117949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 0.9783 2.0498 free energy = -0.142863121817E+04 energy without entropy= -0.142867974121E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 4) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.1066073E-06 (-0.3316543E-05) number of electron 692.0000054 magnetization augmentation part 29.5117949 magnetization free energy = -0.142863121806E+04 energy without entropy= -0.142867972974E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1530 2 -55.2472 3 -55.2660 4 -57.1755 5 -55.1127 6 -55.3162 7 -55.3318 8 -55.2157 9 -57.2558 10 -57.2770 11 -55.3673 12 -54.4492 13 -54.3304 14 -55.8811 15 -54.3832 16 -54.4991 17 -55.6889 18 -54.2659 19 -54.3667 20 -55.4066 21 -54.4207 22 -54.2594 23 -57.4283 24 -55.5384 25 -55.5340 26 -57.4696 27 -55.4382 28 -55.5439 29 -55.5094 30 -55.3572 31 -57.4041 32 -57.4503 33 -55.3214 34 -54.1312 35 -54.0822 36 -55.4455 37 -53.8925 38 -54.1512 39 -55.5839 40 -54.1490 41 -54.3202 42 -55.2679 43 -54.2820 44 -54.1408 45 -57.3183 46 -55.3455 47 -55.4255 48 -57.3105 49 -55.2932 50 -55.4968 51 -55.2661 52 -55.2135 53 -56.9540 54 -57.5105 55 -55.3803 56 -54.2125 57 -54.3028 58 -55.7110 59 -54.1843 60 -54.2824 61 -55.9911 62 -54.3989 63 -54.5690 64 -55.4114 65 -54.6724 66 -54.5141 67 -57.2310 68 -55.4010 69 -55.4008 70 -57.2915 71 -55.2407 72 -55.3430 73 -55.3941 74 -55.3228 75 -57.3327 76 -57.1742 77 -55.3181 78 -54.1836 79 -54.2379 80 -55.7619 81 -54.1494 82 -54.1976 83 -56.4689 84 -55.0533 85 -55.0434 86 -56.0597 87 -55.1957 88 -54.6342 89 -57.8838 90 -55.6139 91 -55.6204 92 -57.7335 93 -55.4277 94 -55.4546 95 -55.4373 96 -55.4154 97 -57.3611 98 -57.3053 99 -55.4599 100 -54.5548 101 -54.4410 102 -55.8786 103 -54.3245 104 -54.5303 105 -55.4749 106 -53.8028 107 -53.8643 108 -53.6610 109 -53.9880 110 -54.0596 111 -70.2741 112 -70.6360 113 -70.9089 114 -70.8760 115 -70.7009 116 -70.5776 117 -70.6070 118 -70.6989 119 -71.2040 120 -70.8080 121 -77.2721 122 -75.8449 123 -75.8214 124 -75.9571 125 -76.0122 126 -76.8722 127 -76.1019 128 -76.1902 129 -76.1442 130 -76.1536 131 -77.3053 132 -76.0973 133 -75.9452 134 -75.5355 135 -75.7708 136 -77.1964 137 -75.8622 138 -76.0266 139 -76.0165 140 -75.8839 141 -77.1505 142 -76.7028 143 -76.4587 144 -76.0776 145 -75.9962 146 -37.9665 147 -38.1276 148 -37.6370 149 -37.6440 150 -37.7669 151 -37.7787 152 -37.4804 153 -37.5232 154 -37.7637 155 -37.6583 156 -38.4123 157 -38.2226 158 -37.2905 159 -37.4147 160 -36.9727 161 -37.2944 162 -37.3446 163 -37.4375 164 -37.5812 165 -37.4494 166 -38.2975 167 -38.1262 168 -37.2482 169 -37.7311 170 -37.4213 171 -37.4493 172 -37.6385 173 -37.7296 174 -38.0398 175 -37.8693 176 -38.1845 177 -38.2723 178 -37.2774 179 -37.6858 180 -37.3834 181 -37.2103 182 -37.8951 183 -38.1203 184 -38.1978 185 -37.7614 186 -38.3394 187 -38.3744 188 -37.7097 189 -37.7562 190 -37.6138 191 -37.8253 192 -36.8962 193 -37.0670 194 -37.3389 195 -37.5841 196 -39.8446 197 -36.8102 E-fermi : -0.4019 XC(G=0): -7.3463 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9984 2.00000 2 -22.6766 2.00000 3 -22.6695 2.00000 4 -22.6259 2.00000 5 -22.6152 2.00000 6 -22.5780 2.00000 7 -22.5745 2.00000 8 -22.5414 2.00000 9 -22.4761 2.00000 10 -22.4483 2.00000 11 -22.4095 2.00000 12 -22.4039 2.00000 13 -22.3535 2.00000 14 -22.2956 2.00000 15 -22.2285 2.00000 16 -22.1008 2.00000 17 -22.0847 2.00000 18 -21.9874 2.00000 19 -21.9339 2.00000 20 -21.9054 2.00000 21 -21.8835 2.00000 22 -21.8688 2.00000 23 -21.7993 2.00000 24 -21.7449 2.00000 25 -21.5067 2.00000 26 -20.2879 2.00000 27 -19.9528 2.00000 28 -19.8889 2.00000 29 -19.8783 2.00000 30 -19.7768 2.00000 31 -19.7435 2.00000 32 -19.7376 2.00000 33 -19.6995 2.00000 34 -19.6532 2.00000 35 -19.3840 2.00000 36 -18.1678 2.00000 37 -18.1048 2.00000 38 -17.9759 2.00000 39 -17.9349 2.00000 40 -17.7572 2.00000 41 -17.2865 2.00000 42 -17.1353 2.00000 43 -17.1200 2.00000 44 -16.9806 2.00000 45 -16.9083 2.00000 46 -16.8499 2.00000 47 -16.7669 2.00000 48 -16.6903 2.00000 49 -16.5934 2.00000 50 -16.4098 2.00000 51 -16.0254 2.00000 52 -15.9570 2.00000 53 -15.8621 2.00000 54 -15.7549 2.00000 55 -15.6267 2.00000 56 -15.3670 2.00000 57 -15.2807 2.00000 58 -15.2547 2.00000 59 -15.0720 2.00000 60 -15.0145 2.00000 61 -14.9954 2.00000 62 -14.7877 2.00000 63 -14.7569 2.00000 64 -14.7268 2.00000 65 -14.4263 2.00000 66 -14.3427 2.00000 67 -14.2923 2.00000 68 -14.2264 2.00000 69 -14.2005 2.00000 70 -14.1797 2.00000 71 -14.0916 2.00000 72 -14.0295 2.00000 73 -13.9909 2.00000 74 -13.9750 2.00000 75 -13.9301 2.00000 76 -13.8708 2.00000 77 -13.7152 2.00000 78 -13.6501 2.00000 79 -13.4934 2.00000 80 -13.3869 2.00000 81 -13.0467 2.00000 82 -12.9240 2.00000 83 -12.8898 2.00000 84 -12.7872 2.00000 85 -12.6643 2.00000 86 -12.5698 2.00000 87 -12.5523 2.00000 88 -12.5082 2.00000 89 -12.4495 2.00000 90 -12.2888 2.00000 91 -12.1748 2.00000 92 -12.0059 2.00000 93 -11.9685 2.00000 94 -11.7497 2.00000 95 -11.7043 2.00000 96 -11.6250 2.00000 97 -11.4690 2.00000 98 -11.4550 2.00000 99 -11.3288 2.00000 100 -11.2097 2.00000 101 -11.1704 2.00000 102 -11.0735 2.00000 103 -11.0466 2.00000 104 -10.9960 2.00000 105 -10.9822 2.00000 106 -10.9007 2.00000 107 -10.8365 2.00000 108 -10.6941 2.00000 109 -10.6569 2.00000 110 -10.5722 2.00000 111 -10.5506 2.00000 112 -10.5332 2.00000 113 -10.4232 2.00000 114 -10.3793 2.00000 115 -10.3414 2.00000 116 -10.2729 2.00000 117 -10.2678 2.00000 118 -10.2059 2.00000 119 -10.1879 2.00000 120 -10.1102 2.00000 121 -10.0576 2.00000 122 -10.0070 2.00000 123 -9.9216 2.00000 124 -9.8018 2.00000 125 -9.7119 2.00000 126 -9.5765 2.00000 127 -9.4767 2.00000 128 -9.4194 2.00000 129 -9.3285 2.00000 130 -9.2181 2.00000 131 -9.1756 2.00000 132 -9.1177 2.00000 133 -9.1020 2.00000 134 -9.0451 2.00000 135 -8.9518 2.00000 136 -8.8643 2.00000 137 -8.8198 2.00000 138 -8.8025 2.00000 139 -8.7885 2.00000 140 -8.7124 2.00000 141 -8.7029 2.00000 142 -8.4665 2.00000 143 -8.4019 2.00000 144 -8.3544 2.00000 145 -8.2852 2.00000 146 -8.1441 2.00000 147 -8.1070 2.00000 148 -8.0786 2.00000 149 -8.0164 2.00000 150 -7.9035 2.00000 151 -7.8672 2.00000 152 -7.8490 2.00000 153 -7.8003 2.00000 154 -7.7840 2.00000 155 -7.7128 2.00000 156 -7.6730 2.00000 157 -7.6273 2.00000 158 -7.5762 2.00000 159 -7.5317 2.00000 160 -7.4274 2.00000 161 -7.3945 2.00000 162 -7.3460 2.00000 163 -7.3017 2.00000 164 -7.2174 2.00000 165 -7.1932 2.00000 166 -7.1582 2.00000 167 -7.1436 2.00000 168 -7.1230 2.00000 169 -7.1199 2.00000 170 -7.1059 2.00000 171 -7.0540 2.00000 172 -7.0319 2.00000 173 -7.0196 2.00000 174 -7.0041 2.00000 175 -6.9639 2.00000 176 -6.9358 2.00000 177 -6.9126 2.00000 178 -6.8902 2.00000 179 -6.8549 2.00000 180 -6.8250 2.00000 181 -6.8160 2.00000 182 -6.7989 2.00000 183 -6.7494 2.00000 184 -6.7420 2.00000 185 -6.6917 2.00000 186 -6.6851 2.00000 187 -6.6615 2.00000 188 -6.6372 2.00000 189 -6.5905 2.00000 190 -6.5709 2.00000 191 -6.5245 2.00000 192 -6.4816 2.00000 193 -6.4628 2.00000 194 -6.4407 2.00000 195 -6.3975 2.00000 196 -6.3856 2.00000 197 -6.3793 2.00000 198 -6.3600 2.00000 199 -6.3380 2.00000 200 -6.2949 2.00000 201 -6.2716 2.00000 202 -6.2258 2.00000 203 -6.1954 2.00000 204 -6.1796 2.00000 205 -6.1461 2.00000 206 -6.1251 2.00000 207 -6.1079 2.00000 208 -6.1036 2.00000 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3815.52140 118.66110 -2866.98151 -158.40974 2274.48076 1153.33967 Hartree 6023.04093 9692.76414 6579.19340 -294.26896 1164.90319 226.08152 E(xc) -2772.77047 -2774.50811 -2771.95638 1.04927 5.79652 4.96288 Local -10841.96407-18534.00954-12395.82626 480.50861 -3367.64192 -1298.40785 n-local -1259.79319 -1258.81397 -1258.26304 -8.25070 0.19011 -5.26612 augment 137.11846 139.33332 140.85303 -0.37562 2.26594 0.21806 Kinetic 11614.30780 11704.72512 11658.50393 -18.28962 -81.31014 -76.53905 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.7675638 -16.0335639 -18.6624407 1.9632465 -1.3155284 4.3891102 in kB -12.8920917 -10.4568361 -12.1713479 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2271051E-03 (-0.2030903E-01) number of electron 692.0000052 magnetization augmentation part 29.5110707 magnetization free energy = -0.142863144527E+04 energy without entropy= -0.142867996117E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 2) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.3435779E-03 (-0.4279147E-03) number of electron 692.0000052 magnetization augmentation part 29.5110214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9727 0.9727 free energy = -0.142863178885E+04 energy without entropy= -0.142868031450E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.2378026E-04 (-0.1003262E-04) number of electron 692.0000052 magnetization augmentation part 29.5111530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4988 0.9662 2.0313 free energy = -0.142863176507E+04 energy without entropy= -0.142868032571E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 4) 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-76.58025 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8336601 -16.0955162 -18.6676701 1.9802241 -1.3436040 4.4059193 in kB -12.9351986 -10.4972404 -12.1747584 1.2914708 -0.8762772 2.8734707 external PRESSURE = -11.8690658 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.75998 7.20472 -0.000161 -0.005648 -0.007037 3.15539 8.48385 8.96817 -0.000367 0.008429 0.003592 5.10792 9.75385 9.06204 0.004618 -0.007155 -0.001751 3.04778 10.77422 10.04379 -0.008922 -0.003656 0.000203 1.68336 10.92929 9.77501 -0.002115 0.002605 0.006263 1.01571 12.09839 10.13192 -0.003757 -0.004529 0.000056 1.72164 13.17589 10.67534 -0.003213 -0.004129 -0.002076 3.05246 12.97740 11.05908 -0.012473 0.001873 -0.001436 3.70833 11.78085 10.77005 -0.008305 -0.004853 -0.003151 1.51333 3.62159 10.07334 -0.025691 -0.005046 -0.024536 0.10625 3.06244 10.24705 0.014338 -0.005208 -0.026784 12.57533 3.59608 9.26769 0.014437 0.008694 -0.009194 12.96785 4.30408 8.18249 0.012724 -0.002674 0.013445 0.90503 4.51923 7.88997 -0.018248 -0.009148 0.022519 1.86829 4.16509 8.77064 -0.024082 -0.014664 0.011610 11.08489 5.87815 7.97932 -0.009365 0.012836 0.001878 10.87342 7.00019 7.05889 0.003730 -0.011596 -0.001827 11.51171 6.70769 5.84419 0.001571 -0.002309 0.010243 12.29526 5.46030 6.03283 -0.007644 0.007963 -0.000898 11.38375 7.52880 4.72614 -0.004132 -0.001675 0.013970 10.62732 8.67704 4.94000 -0.003223 -0.002531 0.006802 10.10736 9.01422 6.19185 0.000446 0.004713 0.000540 10.18991 8.18361 7.29751 0.008370 -0.012667 -0.008076 9.32863 10.26117 6.06318 0.009657 -0.001471 -0.011769 10.09246 9.65697 3.95867 -0.001568 0.003368 -0.011661 8.61057 11.68986 4.17572 0.009356 -0.011009 0.004672 7.82205 11.58066 3.02606 0.006499 -0.004650 0.001420 7.03753 12.65573 2.60706 -0.004881 -0.002775 -0.005752 7.04323 0.37348 3.35122 -0.000205 0.010572 0.006600 7.87429 0.49498 4.47077 0.001246 0.000674 0.000267 8.65832 12.90155 4.87798 0.003944 -0.003903 -0.002411 5.59384 1.73203 1.95350 -0.000921 -0.000433 -0.012346 4.41072 2.46692 2.06971 -0.007729 0.006529 -0.008046 3.75586 2.87250 0.90951 0.003514 0.000061 0.012738 4.26183 2.54093 13.18712 -0.001176 0.007458 -0.003269 5.44250 1.80443 13.09539 0.003308 -0.005565 0.009006 6.12751 1.40608 0.70447 0.012911 -0.011805 0.009124 12.08065 6.86798 11.02325 0.001856 0.016327 -0.006998 3.38538 8.50653 1.86507 -0.006832 0.004784 -0.001555 6.19136 2.15097 8.89709 0.000007 0.002517 0.000896 8.42160 7.45242 12.40129 -0.003301 -0.011901 -0.003069 13.38263 13.01906 4.43480 -0.010093 -0.008032 -0.015713 12.27417 1.05582 10.94258 -0.008206 0.010004 0.015135 6.71564 5.62798 4.91461 -0.009979 0.005884 0.002209 3.75327 9.65427 9.50256 0.000304 -0.004011 -0.000400 12.04662 5.03771 7.38341 0.007173 -0.010230 -0.003933 9.30146 10.57000 4.69910 -0.006181 0.001155 -0.000344 3.79725 11.11197 6.74748 0.002471 0.007239 0.006010 12.19701 4.85526 12.18664 0.000511 -0.008751 0.003405 12.54739 8.96894 10.14161 0.001542 -0.002772 0.003584 3.07579 6.26289 2.48752 -0.000402 0.002024 -0.001311 3.32572 10.49607 0.61594 0.002463 -0.006011 0.000318 12.27606 11.47777 12.74213 -0.005008 -0.007154 -0.016603 7.73314 1.04065 10.27979 0.000537 0.003189 0.003941 4.82746 3.83185 8.01068 0.002806 0.004860 -0.002423 9.76507 5.75053 13.33497 -0.002541 0.009787 0.005038 6.53115 8.44168 11.40144 -0.000137 -0.002037 0.003059 10.91699 2.78337 2.58320 -0.000021 -0.003226 0.005457 11.92996 11.29628 5.08386 -0.002541 -0.002315 -0.003486 1.51448 1.25929 4.62465 0.001699 0.001898 0.001008 10.34029 13.31788 10.34858 -0.002877 0.001516 0.002261 2.29476 3.67710 11.02900 0.014819 0.001297 0.011385 1.22291 0.99381 10.88758 0.005564 0.007184 0.003347 4.70850 4.42036 5.13622 0.000186 0.004318 -0.002915 8.17947 7.43859 4.90393 -0.003341 -0.001703 -0.002742 2.02070 8.07757 9.19049 -0.006255 -0.008818 -0.001386 5.91696 10.59911 9.39696 -0.003336 -0.003314 -0.005513 6.22778 1.45283 3.15085 0.010017 -0.006175 0.008436 10.53827 5.67820 9.06286 0.000426 0.000756 0.003512 13.03668 4.88819 5.25339 -0.004375 0.004374 -0.006073 8.77419 10.88201 6.96675 -0.003508 0.000808 0.008588 10.23481 9.67039 2.75076 -0.003229 0.007597 0.002533 1.36457 9.90557 11.98579 -0.000594 0.001842 -0.002236 1.03878 5.27232 0.50087 0.000060 -0.001378 0.006914 5.22429 10.37241 2.43430 0.006741 0.005852 -0.003605 5.39537 11.63310 4.56901 0.012109 0.011563 -0.001570 2.21357 9.24233 6.22106 -0.006347 0.003269 0.001734 2.05401 7.97206 4.08874 -0.010633 -0.002977 0.001181 6.51108 11.58319 6.73981 -0.004313 0.002721 -0.000063 7.52852 0.09851 7.76730 0.007515 -0.004906 0.001302 3.61715 1.72919 8.55535 -0.007630 0.001846 0.004581 2.59060 13.15917 7.53374 0.008447 0.000124 0.000073 5.40886 6.21096 9.70409 0.006605 0.000120 -0.001260 8.91648 3.29772 11.94515 -0.002179 0.004576 0.004912 10.26693 7.70692 0.78828 0.001125 -0.001399 0.004592 12.01343 9.43913 0.88930 -0.000878 0.006610 -0.001842 10.20149 11.48183 11.09813 0.011310 -0.003195 0.001218 8.46599 9.73602 10.96101 0.002229 0.001398 -0.009449 1.25835 11.84146 0.15106 0.012729 -0.003038 -0.001658 1.81151 12.53258 2.47586 0.008720 -0.001181 -0.005711 11.07516 13.07716 3.27657 0.003411 0.000924 -0.006882 10.52480 12.28727 1.00059 0.002217 0.001926 0.000257 1.48348 1.82031 7.65426 -0.005725 -0.006805 0.000244 10.90869 12.23478 7.74364 0.005873 0.004650 -0.006200 9.79673 1.11869 11.97441 0.002984 0.000587 0.003335 9.14617 1.90286 0.67594 -0.006343 -0.003270 -0.004746 13.26822 2.67784 1.62252 0.008184 -0.001384 0.000935 0.47471 1.84530 12.93493 0.010969 0.001341 0.002239 8.92915 4.07645 1.17070 -0.001756 -0.000536 0.007491 7.02466 5.24932 2.24195 -0.003659 0.004147 -0.001961 8.51056 4.13817 6.12054 0.002452 0.001151 0.005942 10.40243 2.91049 5.04141 0.009400 -0.003100 0.000990 7.25077 9.10073 7.24188 0.004338 0.003064 -0.003635 3.14283 6.13816 7.18709 -0.007362 -0.000267 0.000427 1.10728 10.12897 9.31696 0.004258 0.008605 0.004325 13.41646 12.12391 9.97283 0.007863 0.001033 0.000430 3.58301 0.30754 11.57501 -0.001495 -0.001844 -0.000254 4.74896 11.66019 11.05799 0.001618 -0.000569 0.003239 13.25995 3.36712 11.25942 -0.000871 0.003458 0.013681 11.51917 3.43938 9.48235 -0.000906 -0.003732 0.005505 1.17097 4.99886 6.94828 0.003044 0.000402 -0.018510 2.92030 4.37208 8.58094 0.018047 0.001737 -0.008939 11.81281 7.27380 3.75633 -0.006799 0.004023 0.004782 9.74351 8.43149 8.26103 -0.002709 0.003716 -0.007494 7.79772 10.64228 2.47295 0.002912 -0.007972 0.002796 6.38793 12.54234 1.74038 0.003440 -0.000068 0.003749 7.86160 1.43223 5.02323 0.000294 0.003234 0.000416 9.28324 12.99423 5.76360 0.002759 -0.000984 0.007765 4.03771 2.72410 3.06248 0.005047 0.002283 -0.008578 2.84206 3.46191 0.99487 -0.016402 0.007196 0.006520 5.84874 1.52225 12.12389 -0.003044 -0.006679 -0.000931 7.06144 0.85198 0.61917 -0.001009 0.003627 -0.004142 11.30103 6.61321 10.40780 0.007541 -0.005820 0.003048 3.73431 2.86176 12.29095 -0.011005 -0.002192 0.007596 ----------------------------------------------------------------------------------- total drift: -0.010179 -0.024251 0.067135 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6317652162 eV energy without entropy= -1428.6802915187 energy(sigma->0) = -1428.64794065 d Force = 0.4793425E-03[ 0.319E-03, 0.639E-03] d Energy = 0.5471576E-03-0.678E-04 d Force =-0.4817297E+00[-0.481E+00,-0.482E+00] d Ewald =-0.4817298E+00 0.794E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000547 1 .order -0.000479 -0.000639 -0.000319 (g-gl).g = 0.257E-02 g.g = 0.266E-02 gl.gl = 0.253E-02 g(Force) = 0.266E-02 g(Stress)= 0.000E+00 ortho =-0.421E-04 gamma = 1.01619 trial = 0.24397 opt step = 0.33294 (harmonic = 0.48721) maximal distance =0.00157182 next E = -1428.631827 (d E = -0.00061) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.7768307E-04 (-0.2716620E-02) number of electron 692.0000051 magnetization augmentation part 29.5108323 magnetization free energy = -0.142863184275E+04 energy without entropy= -0.142868041131E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.4667818E-04 (-0.5767864E-04) number of electron 692.0000051 magnetization augmentation part 29.5108186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9827 0.9827 free energy = -0.142863188943E+04 energy without entropy= -0.142868044716E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 3) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.2908149E-05 (-0.1203497E-05) number of electron 692.0000051 magnetization augmentation part 29.5108186 magnetization free energy = -0.142863188652E+04 energy without entropy= -0.142868046687E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1535 2 -55.2479 3 -55.2663 4 -57.1749 5 -55.1132 6 -55.3171 7 -55.3328 8 -55.2167 9 -57.2556 10 -57.2770 11 -55.3662 12 -54.4488 13 -54.3296 14 -55.8802 15 -54.3822 16 -54.4986 17 -55.6890 18 -54.2665 19 -54.3674 20 -55.4067 21 -54.4215 22 -54.2600 23 -57.4284 24 -55.5382 25 -55.5339 26 -57.4695 27 -55.4378 28 -55.5432 29 -55.5093 30 -55.3574 31 -57.4044 32 -57.4503 33 -55.3214 34 -54.1316 35 -54.0825 36 -55.4457 37 -53.8930 38 -54.1515 39 -55.5835 40 -54.1498 41 -54.3208 42 -55.2677 43 -54.2814 44 -54.1400 45 -57.3185 46 -55.3454 47 -55.4254 48 -57.3102 49 -55.2928 50 -55.4964 51 -55.2662 52 -55.2137 53 -56.9542 54 -57.5097 55 -55.3800 56 -54.2126 57 -54.3027 58 -55.7104 59 -54.1838 60 -54.2820 61 -55.9911 62 -54.4010 63 -54.5708 64 -55.4134 65 -54.6734 66 -54.5155 67 -57.2311 68 -55.4007 69 -55.4002 70 -57.2921 71 -55.2404 72 -55.3427 73 -55.3943 74 -55.3233 75 -57.3330 76 -57.1734 77 -55.3180 78 -54.1838 79 -54.2382 80 -55.7616 81 -54.1489 82 -54.1970 83 -56.4691 84 -55.0520 85 -55.0431 86 -56.0599 87 -55.1967 88 -54.6356 89 -57.8849 90 -55.6144 91 -55.6210 92 -57.7332 93 -55.4277 94 -55.4551 95 -55.4377 96 -55.4160 97 -57.3607 98 -57.3056 99 -55.4596 100 -54.5543 101 -54.4407 102 -55.8774 103 -54.3244 104 -54.5305 105 -55.4743 106 -53.8034 107 -53.8647 108 -53.6605 109 -53.9880 110 -54.0597 111 -70.2752 112 -70.6343 113 -70.9088 114 -70.8766 115 -70.7010 116 -70.5782 117 -70.6094 118 -70.7006 119 -71.2048 120 -70.8079 121 -77.2703 122 -75.8441 123 -75.8198 124 -75.9565 125 -76.0128 126 -76.8725 127 -76.1025 128 -76.1897 129 -76.1441 130 -76.1536 131 -77.3023 132 -76.0979 133 -75.9450 134 -75.5356 135 -75.7718 136 -77.1949 137 -75.8608 138 -76.0271 139 -76.0161 140 -75.8814 141 -77.1477 142 -76.7047 143 -76.4565 144 -76.0758 145 -75.9962 146 -37.9662 147 -38.1289 148 -37.6345 149 -37.6445 150 -37.7683 151 -37.7770 152 -37.4810 153 -37.5233 154 -37.7639 155 -37.6599 156 -38.4107 157 -38.2201 158 -37.2900 159 -37.4138 160 -36.9727 161 -37.2947 162 -37.3402 163 -37.4323 164 -37.5824 165 -37.4509 166 -38.2977 167 -38.1277 168 -37.2445 169 -37.7283 170 -37.4190 171 -37.4462 172 -37.6369 173 -37.7321 174 -38.0420 175 -37.8658 176 -38.1831 177 -38.2715 178 -37.2772 179 -37.6862 180 -37.3839 181 -37.2097 182 -37.8947 183 -38.1213 184 -38.2055 185 -37.7566 186 -38.3387 187 -38.3740 188 -37.7138 189 -37.7542 190 -37.6066 191 -37.8229 192 -36.8946 193 -37.0616 194 -37.3389 195 -37.5843 196 -39.8453 197 -36.8168 E-fermi : -0.4022 XC(G=0): -7.3463 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9982 2.00000 2 -22.6758 2.00000 3 -22.6657 2.00000 4 -22.6270 2.00000 5 -22.6098 2.00000 6 -22.5746 2.00000 7 -22.5716 2.00000 8 -22.5405 2.00000 9 -22.4732 2.00000 10 -22.4483 2.00000 11 -22.4081 2.00000 12 -22.4039 2.00000 13 -22.3517 2.00000 14 -22.2931 2.00000 15 -22.2279 2.00000 16 -22.1022 2.00000 17 -22.0841 2.00000 18 -21.9851 2.00000 19 -21.9341 2.00000 20 -21.9039 2.00000 21 -21.8798 2.00000 22 -21.8660 2.00000 23 -21.7993 2.00000 24 -21.7430 2.00000 25 -21.5109 2.00000 26 -20.2875 2.00000 27 -19.9539 2.00000 28 -19.8897 2.00000 29 -19.8780 2.00000 30 -19.7770 2.00000 31 -19.7415 2.00000 32 -19.7380 2.00000 33 -19.7011 2.00000 34 -19.6550 2.00000 35 -19.3853 2.00000 36 -18.1694 2.00000 37 -18.1048 2.00000 38 -17.9759 2.00000 39 -17.9348 2.00000 40 -17.7580 2.00000 41 -17.2866 2.00000 42 -17.1361 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9.76514 5.75073 13.33501 -0.002603 0.010729 0.005129 6.53148 8.44189 11.40099 0.003562 -0.002186 0.000205 10.91705 2.78348 2.58315 -0.002700 -0.000962 0.007446 11.92993 11.29630 5.08374 -0.003303 -0.002729 -0.004327 1.51461 1.25920 4.62474 0.002810 0.000986 0.001587 10.34013 13.31800 10.34848 -0.003740 0.002781 0.001306 2.29502 3.67666 11.02861 0.021270 -0.001264 0.012146 1.22280 0.99365 10.88763 0.005168 0.005125 0.003608 4.70832 4.42025 5.13606 0.002202 0.008730 -0.002977 8.17942 7.43846 4.90394 -0.002684 -0.002681 -0.003438 2.02054 8.07746 9.19041 -0.003116 -0.008001 -0.003045 5.91677 10.59913 9.39672 -0.005977 -0.003983 -0.007902 6.22801 1.45302 3.15093 0.009687 -0.005265 0.005959 10.53832 5.67824 9.06298 0.000545 0.000934 0.004013 13.03655 4.88802 5.25340 -0.008689 0.006213 -0.003138 8.77419 10.88204 6.96690 -0.000671 -0.002332 0.005714 10.23468 9.67031 2.75085 -0.004193 0.006568 0.002396 1.36468 9.90546 11.98580 -0.000770 0.001518 -0.002332 1.03881 5.27238 0.50111 -0.000312 -0.001912 0.007072 5.22432 10.37245 2.43433 0.005677 0.005629 -0.001376 5.39546 11.63311 4.56917 0.012578 0.012272 -0.001453 2.21347 9.24256 6.22115 -0.007250 0.003270 0.002897 2.05379 7.97228 4.08884 -0.009607 -0.001794 0.000925 6.51114 11.58328 6.73995 -0.003775 0.002623 -0.000232 7.52861 0.09860 7.76749 0.006986 -0.004991 0.001295 3.61724 1.72933 8.55552 -0.006836 0.001616 0.004681 2.59068 13.15930 7.53390 0.007518 0.000372 -0.000064 5.40927 6.21118 9.70379 0.007718 -0.000457 -0.000938 8.91633 3.29775 11.94550 -0.003653 0.005412 0.003960 10.26682 7.70714 0.78839 0.001594 -0.000485 0.004506 12.01340 9.43927 0.88941 -0.001270 0.006997 -0.002184 10.20191 11.48173 11.09776 0.011696 -0.003731 0.001975 8.46638 9.73600 10.96068 0.002492 0.001384 -0.009439 1.25868 11.84143 0.15103 0.009887 -0.001912 0.002357 1.81177 12.53253 2.47600 0.003473 -0.001254 -0.007304 11.07532 13.07728 3.27645 0.002395 0.001455 -0.005700 10.52510 12.28744 1.00037 -0.000219 0.001720 -0.000614 1.48354 1.82007 7.65436 -0.005632 -0.006651 0.000157 10.90863 12.23481 7.74360 0.004431 0.003514 -0.006633 9.79655 1.11886 11.97423 0.005247 0.001708 0.006026 9.14605 1.90302 0.67588 -0.003911 -0.002708 -0.005253 13.26819 2.67781 1.62255 0.007310 -0.001782 -0.000664 0.47468 1.84527 12.93486 0.008558 0.001039 0.002425 8.92898 4.07643 1.17054 -0.001559 -0.001059 0.010304 7.02435 5.24919 2.24177 -0.003520 0.003776 -0.002170 8.51036 4.13833 6.12043 0.001919 0.001464 0.006527 10.40233 2.91070 5.04144 0.007237 -0.001628 -0.000639 7.25063 9.10067 7.24174 0.003869 0.003048 -0.003588 3.14268 6.13803 7.18704 -0.006389 0.000525 0.000396 1.10714 10.12883 9.31685 0.004205 0.008871 0.004670 13.41632 12.12375 9.97289 0.007688 0.000859 0.000364 3.58287 0.30730 11.57497 -0.000910 -0.001027 0.000442 4.74881 11.65995 11.05781 0.002288 -0.000648 0.003539 13.26021 3.36703 11.25943 -0.000502 0.003487 0.014267 11.51926 3.43948 9.48254 -0.002164 -0.003893 0.005883 1.17080 4.99860 6.94816 0.004435 0.002817 -0.023466 2.92037 4.37171 8.58052 0.013805 0.000616 -0.008366 11.81273 7.27366 3.75649 -0.007119 0.004295 0.004830 9.74356 8.43146 8.26111 -0.002583 0.003859 -0.008038 7.79764 10.64229 2.47311 0.002828 -0.011268 0.000435 6.38801 12.54237 1.74036 0.004176 0.000743 0.004902 7.86173 1.43239 5.02329 0.000616 -0.002925 -0.003078 9.28321 12.99424 5.76383 0.001448 -0.001539 0.005590 4.03800 2.72434 3.06276 0.005430 0.001817 -0.011284 2.84202 3.46205 0.99519 -0.012601 0.004811 0.005682 5.84830 1.52202 12.12385 -0.002475 -0.007198 -0.001444 7.06136 0.85186 0.61905 -0.001268 0.003401 -0.003504 11.30114 6.61307 10.40791 0.007757 -0.006125 0.003321 3.73402 2.86158 12.29123 -0.013791 -0.000447 0.002609 ----------------------------------------------------------------------------------- total drift: -0.020698 -0.027122 0.047405 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6318865210 eV energy without entropy= -1428.6804668709 energy(sigma->0) = -1428.64807997 d Force = 0.1100310E-03[ 0.104E-03, 0.116E-03] d Energy = 0.1213048E-03-0.113E-04 d Force =-0.1754563E+00[-0.175E+00,-0.176E+00] d Ewald =-0.1754567E+00 0.381E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4487563E-04 (-0.1069809E-01) number of electron 692.0000049 magnetization augmentation part 29.5103285 magnetization free energy = -0.142863184455E+04 energy without entropy= -0.142868041480E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1739890E-03 (-0.2200356E-03) number of electron 692.0000049 magnetization augmentation part 29.5102917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0045 1.0045 free energy = -0.142863201854E+04 energy without entropy= -0.142868062194E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 3) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.1195090E-04 (-0.5323185E-05) number of electron 692.0000049 magnetization augmentation part 29.5103845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5331 0.9729 2.0933 free energy = -0.142863200659E+04 energy without entropy= -0.142868062887E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.3717869E-06 (-0.2516230E-05) number of electron 692.0000049 magnetization augmentation part 29.5103845 magnetization free energy = -0.142863200696E+04 energy without entropy= -0.142868062359E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1533 2 -55.2480 3 -55.2665 4 -57.1750 5 -55.1137 6 -55.3178 7 -55.3335 8 -55.2170 9 -57.2556 10 -57.2769 11 -55.3654 12 -54.4481 13 -54.3287 14 -55.8794 15 -54.3812 16 -54.4981 17 -55.6892 18 -54.2669 19 -54.3675 20 -55.4070 21 -54.4218 22 -54.2605 23 -57.4280 24 -55.5377 25 -55.5335 26 -57.4692 27 -55.4378 28 -55.5431 29 -55.5093 30 -55.3574 31 -57.4046 32 -57.4504 33 -55.3222 34 -54.1321 35 -54.0831 36 -55.4466 37 -53.8935 38 -54.1521 39 -55.5842 40 -54.1501 41 -54.3208 42 -55.2680 43 -54.2819 44 -54.1409 45 -57.3186 46 -55.3455 47 -55.4255 48 -57.3101 49 -55.2929 50 -55.4964 51 -55.2664 52 -55.2137 53 -56.9539 54 -57.5093 55 -55.3801 56 -54.2127 57 -54.3029 58 -55.7103 59 -54.1841 60 -54.2824 61 -55.9919 62 -54.4022 63 -54.5715 64 -55.4145 65 -54.6746 66 -54.5171 67 -57.2307 68 -55.4004 69 -55.3998 70 -57.2928 71 -55.2408 72 -55.3426 73 -55.3938 74 -55.3230 75 -57.3323 76 -57.1733 77 -55.3176 78 -54.1831 79 -54.2377 80 -55.7612 81 -54.1489 82 -54.1970 83 -56.4689 84 -55.0515 85 -55.0432 86 -56.0599 87 -55.1967 88 -54.6356 89 -57.8853 90 -55.6145 91 -55.6212 92 -57.7335 93 -55.4279 94 -55.4550 95 -55.4376 96 -55.4160 97 -57.3603 98 -57.3058 99 -55.4599 100 -54.5546 101 -54.4409 102 -55.8767 103 -54.3243 104 -54.5308 105 -55.4736 106 -53.8034 107 -53.8650 108 -53.6599 109 -53.9884 110 -54.0600 111 -70.2760 112 -70.6337 113 -70.9086 114 -70.8772 115 -70.7011 116 -70.5781 117 -70.6100 118 -70.7009 119 -71.2048 120 -70.8081 121 -77.2692 122 -75.8432 123 -75.8201 124 -75.9558 125 -76.0125 126 -76.8717 127 -76.1025 128 -76.1900 129 -76.1440 130 -76.1533 131 -77.3024 132 -76.0980 133 -75.9449 134 -75.5349 135 -75.7727 136 -77.1955 137 -75.8589 138 -76.0283 139 -76.0142 140 -75.8812 141 -77.1445 142 -76.7050 143 -76.4558 144 -76.0742 145 -75.9970 146 -37.9664 147 -38.1293 148 -37.6332 149 -37.6440 150 -37.7683 151 -37.7760 152 -37.4814 153 -37.5229 154 -37.7636 155 -37.6610 156 -38.4101 157 -38.2188 158 -37.2903 159 -37.4134 160 -36.9724 161 -37.2951 162 -37.3376 163 -37.4292 164 -37.5836 165 -37.4526 166 -38.2982 167 -38.1282 168 -37.2424 169 -37.7268 170 -37.4181 171 -37.4450 172 -37.6361 173 -37.7330 174 -38.0439 175 -37.8652 176 -38.1830 177 -38.2703 178 -37.2760 179 -37.6858 180 -37.3849 181 -37.2099 182 -37.8947 183 -38.1220 184 -38.2091 185 -37.7540 186 -38.3390 187 -38.3737 188 -37.7160 189 -37.7533 190 -37.6028 191 -37.8213 192 -36.8933 193 -37.0586 194 -37.3390 195 -37.5846 196 -39.8463 197 -36.8201 E-fermi : -0.4024 XC(G=0): -7.3463 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9981 2.00000 2 -22.6759 2.00000 3 -22.6634 2.00000 4 -22.6275 2.00000 5 -22.6078 2.00000 6 -22.5747 2.00000 7 -22.5672 2.00000 8 -22.5400 2.00000 9 -22.4718 2.00000 10 -22.4483 2.00000 11 -22.4073 2.00000 12 -22.4040 2.00000 13 -22.3504 2.00000 14 -22.2917 2.00000 15 -22.2276 2.00000 16 -22.1029 2.00000 17 -22.0838 2.00000 18 -21.9839 2.00000 19 -21.9342 2.00000 20 -21.9029 2.00000 21 -21.8776 2.00000 22 -21.8642 2.00000 23 -21.7989 2.00000 24 -21.7422 2.00000 25 -21.5131 2.00000 26 -20.2872 2.00000 27 -19.9543 2.00000 28 -19.8903 2.00000 29 -19.8778 2.00000 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2.00000 129 -9.3283 2.00000 130 -9.2180 2.00000 131 -9.1754 2.00000 132 -9.1171 2.00000 133 -9.1003 2.00000 134 -9.0443 2.00000 135 -8.9523 2.00000 136 -8.8627 2.00000 137 -8.8187 2.00000 138 -8.8023 2.00000 139 -8.7880 2.00000 140 -8.7110 2.00000 141 -8.7025 2.00000 142 -8.4665 2.00000 143 -8.4015 2.00000 144 -8.3548 2.00000 145 -8.2853 2.00000 146 -8.1450 2.00000 147 -8.1079 2.00000 148 -8.0788 2.00000 149 -8.0169 2.00000 150 -7.9039 2.00000 151 -7.8673 2.00000 152 -7.8492 2.00000 153 -7.8015 2.00000 154 -7.7846 2.00000 155 -7.7129 2.00000 156 -7.6729 2.00000 157 -7.6276 2.00000 158 -7.5770 2.00000 159 -7.5331 2.00000 160 -7.4274 2.00000 161 -7.3947 2.00000 162 -7.3465 2.00000 163 -7.3018 2.00000 164 -7.2179 2.00000 165 -7.1930 2.00000 166 -7.1581 2.00000 167 -7.1437 2.00000 168 -7.1228 2.00000 169 -7.1193 2.00000 170 -7.1056 2.00000 171 -7.0533 2.00000 172 -7.0313 2.00000 173 -7.0188 2.00000 174 -7.0039 2.00000 175 -6.9633 2.00000 176 -6.9356 2.00000 177 -6.9125 2.00000 178 -6.8899 2.00000 179 -6.8544 2.00000 180 -6.8247 2.00000 181 -6.8159 2.00000 182 -6.7987 2.00000 183 -6.7490 2.00000 184 -6.7424 2.00000 185 -6.6914 2.00000 186 -6.6841 2.00000 187 -6.6617 2.00000 188 -6.6365 2.00000 189 -6.5900 2.00000 190 -6.5712 2.00000 191 -6.5238 2.00000 192 -6.4809 2.00000 193 -6.4631 2.00000 194 -6.4402 2.00000 195 -6.3974 2.00000 196 -6.3851 2.00000 197 -6.3788 2.00000 198 -6.3592 2.00000 199 -6.3373 2.00000 200 -6.2947 2.00000 201 -6.2706 2.00000 202 -6.2250 2.00000 203 -6.1952 2.00000 204 -6.1787 2.00000 205 -6.1457 2.00000 206 -6.1242 2.00000 207 -6.1074 2.00000 208 -6.1032 2.00000 209 -6.0525 2.00000 210 -6.0256 2.00000 211 -6.0039 2.00000 212 -5.9954 2.00000 213 -5.9525 2.00000 214 -5.9430 2.00000 215 -5.9189 2.00000 216 -5.9093 2.00000 217 -5.8907 2.00000 218 -5.8691 2.00000 219 -5.8523 2.00000 220 -5.8287 2.00000 221 -5.7988 2.00000 222 -5.7709 2.00000 223 -5.7536 2.00000 224 -5.7124 2.00000 225 -5.6876 2.00000 226 -5.6824 2.00000 227 -5.6385 2.00000 228 -5.6206 2.00000 229 -5.5787 2.00000 230 -5.5500 2.00000 231 -5.5333 2.00000 232 -5.5167 2.00000 233 -5.5162 2.00000 234 -5.4606 2.00000 235 -5.4504 2.00000 236 -5.4022 2.00000 237 -5.3806 2.00000 238 -5.3589 2.00000 239 -5.3295 2.00000 240 -5.3080 2.00000 241 -5.2861 2.00000 242 -5.2591 2.00000 243 -5.2402 2.00000 244 -5.2023 2.00000 245 -5.1906 2.00000 246 -5.1763 2.00000 247 -5.1197 2.00000 248 -5.1066 2.00000 249 -5.0911 2.00000 250 -5.0829 2.00000 251 -5.0578 2.00000 252 -5.0118 2.00000 253 -4.9793 2.00000 254 -4.9632 2.00000 255 -4.9420 2.00000 256 -4.9197 2.00000 257 -4.8552 2.00000 258 -4.8422 2.00000 259 -4.8167 2.00000 260 -4.7841 2.00000 261 -4.7701 2.00000 262 -4.7395 2.00000 263 -4.6957 2.00000 264 -4.6459 2.00000 265 -4.6314 2.00000 266 -4.5626 2.00000 267 -4.4911 2.00000 268 -4.3964 2.00000 269 -4.3443 2.00000 270 -4.3193 2.00000 271 -4.2994 2.00000 272 -4.1497 2.00000 273 -4.1407 2.00000 274 -4.1127 2.00000 275 -4.0799 2.00000 276 -3.9929 2.00000 277 -3.9916 2.00000 278 -3.8661 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-2774.49351 -2771.92247 1.05235 5.79495 4.96739 Local -10839.86860-18533.04343-12401.18858 477.89237 -3367.07738 -1302.37542 n-local -1259.71521 -1258.76708 -1258.22473 -8.24310 0.20845 -5.28165 augment 137.11295 139.33012 140.84363 -0.37665 2.26668 0.21377 Kinetic 11614.35365 11704.80247 11658.06115 -18.39167 -81.28358 -76.62572 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8985528 -16.1479635 -18.6680238 2.0027811 -1.3711501 4.4208404 in kB -12.9775206 -10.5314457 -12.1749891 1.3061820 -0.8942423 2.8832020 external PRESSURE = -11.8946518 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 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-.180E+01 0.486E+01 0.344E-03 -.306E-03 0.387E-03 ----------------------------------------------------------------------------------------------- 0.109E+02 0.393E+01 0.598E+02 -.115E-11 -.959E-13 -.163E-11 -.109E+02 -.393E+01 -.597E+02 -.288E-01 -.147E-01 -.351E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61786 5.97908 11.94453 -0.002522 -0.010351 0.004889 0.30612 6.68326 12.55023 -0.004140 -0.004245 0.001741 0.39679 7.95494 11.96541 -0.004009 -0.004690 -0.000533 12.79166 8.06480 10.92907 -0.005378 0.000015 -0.004595 1.31801 8.90069 12.40084 0.015505 -0.007882 0.017479 2.12218 8.49111 13.45895 0.004499 0.008005 -0.005476 2.04176 7.21211 0.49042 -0.002513 -0.005868 -0.003431 1.13774 6.25607 0.04190 0.015120 0.018469 0.003215 2.88341 7.18864 1.71409 -0.000574 -0.007783 0.016708 3.01388 9.32506 0.76283 -0.007327 0.001349 0.001174 3.64688 9.08985 3.13648 -0.005905 -0.001978 0.010905 4.58767 10.10815 3.27588 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----------------------------------------------------------------------------------- total drift: -0.020236 -0.020630 0.060298 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6320069634 eV energy without entropy= -1428.6806235884 energy(sigma->0) = -1428.64821251 d Force = 0.1055204E-03[ 0.374E-05, 0.207E-03] d Energy = 0.1204424E-03-0.149E-04 d Force =-0.3505812E+00[-0.350E+00,-0.351E+00] d Ewald =-0.3505808E+00-0.396E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1297376E-03 (-0.2691609E-01) number of electron 692.0000046 magnetization augmentation part 29.5100310 magnetization free energy = -0.142863213633E+04 energy without entropy= -0.142868063523E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 2) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.4505662E-03 (-0.5629749E-03) number of electron 692.0000046 magnetization augmentation part 29.5103688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9578 0.9578 free energy = -0.142863258690E+04 energy without entropy= -0.142868109944E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 3) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) : 0.3286354E-04 (-0.1372343E-04) number of electron 692.0000046 magnetization augmentation part 29.5103946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4920 0.9759 2.0081 free energy = -0.142863255403E+04 energy without entropy= -0.142868109352E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1091459E-05 (-0.6731224E-05) number of electron 692.0000046 magnetization augmentation part 29.5103946 magnetization free energy = -0.142863255294E+04 energy without entropy= -0.142868105265E+04 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3818.57193 117.57330 -2860.93849 -155.96027 2273.46964 1157.21351 Hartree 6022.24650 9693.06666 6581.76552 -293.03119 1164.62603 228.54959 E(xc) -2772.75671 -2774.49159 -2771.91407 1.05417 5.79412 4.96920 Local -10838.49746-18533.45869-12403.99217 477.01209 -3366.47539 -1304.57179 n-local -1259.69390 -1258.76860 -1258.21681 -8.24534 0.21796 -5.27810 augment 137.11188 139.32782 140.84092 -0.37745 2.26624 0.21173 Kinetic 11614.38823 11704.82447 11657.93003 -18.42515 -81.28171 -76.67768 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9590042 -16.1122485 -18.7106843 2.0268535 -1.3831095 4.4164651 in kB -13.0169461 -10.5081530 -12.2028116 1.3218817 -0.9020421 2.8803485 external PRESSURE = -11.9093035 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.501E+02 -.128E+02 -.776E+02 0.536E+02 0.140E+02 0.799E+02 -.351E+01 -.115E+01 -.229E+01 -.405E-03 -.253E-02 0.990E-03 -.573E+02 0.711E+02 -.962E+02 0.578E+02 -.717E+02 0.968E+02 -.501E+00 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9.77035 3.39502 3.04063 0.008548 -0.004428 -0.015917 8.81104 4.03758 2.24991 0.000305 0.000645 -0.004428 7.74924 4.71578 2.85598 0.002497 -0.002942 -0.006659 7.63520 4.75545 4.24383 -0.016766 0.005783 0.009467 8.58874 4.09549 5.03148 0.004246 -0.004831 -0.013554 9.64462 3.41513 4.43832 0.014580 -0.007725 0.002682 5.40486 5.37010 5.42408 -0.007240 0.008235 0.009881 5.12778 6.50957 6.37372 -0.012922 -0.005106 -0.001660 6.23569 7.36540 6.36493 -0.011167 0.002679 0.000080 7.18149 6.87845 5.33827 -0.005237 0.003023 0.003112 6.37758 8.44717 7.23058 0.002898 0.002468 0.001128 5.30661 8.65319 8.08825 0.007283 -0.003409 -0.005050 4.15501 7.86416 8.05087 0.006482 -0.005556 -0.006151 4.03406 6.75951 7.20399 -0.005207 -0.003521 -0.004077 3.15447 8.48338 8.96739 -0.005996 0.000137 0.003629 5.10688 9.75352 9.06089 0.001581 -0.008158 -0.000654 3.04679 10.77319 10.04271 -0.004922 0.002859 0.008214 1.68241 10.92844 9.77453 -0.004247 0.000805 0.000970 1.01482 12.09736 10.13167 -0.000585 0.000733 0.002498 1.72081 13.17482 10.67517 -0.007547 0.000385 -0.001009 3.05144 12.97623 11.05873 -0.001791 -0.006036 -0.001923 3.70727 11.77956 10.76918 -0.002664 0.004576 0.002226 1.51414 3.61991 10.07122 -0.005696 -0.014764 0.032211 0.10722 3.06132 10.24660 0.004217 0.012277 -0.012832 12.57595 3.59605 9.26822 0.000725 -0.005451 0.003875 12.96804 4.30347 8.18284 -0.007800 0.008136 -0.001227 0.90426 4.51810 7.88919 -0.000933 -0.005883 0.007368 1.86784 4.16312 8.76896 0.027250 -0.000338 -0.000857 11.08458 5.87807 7.97980 0.008980 -0.002901 0.005862 10.87351 6.99977 7.05944 -0.006611 -0.003738 0.004950 11.51118 6.70734 5.84484 0.009861 -0.009276 0.004612 12.29463 5.45988 6.03318 -0.001186 -0.002384 -0.000285 11.38302 7.52844 4.72701 0.004454 -0.009652 0.004352 10.62699 8.67667 4.94056 -0.003240 -0.004254 0.002410 10.10734 9.01394 6.19231 0.000745 0.002245 0.009189 10.19006 8.18321 7.29772 0.003003 -0.006956 0.005267 9.32882 10.26075 6.06392 -0.003704 0.012704 0.003837 10.09205 9.65617 3.95912 -0.003562 0.010915 0.004741 8.61078 11.68930 4.17634 0.005145 -0.003180 0.005603 7.82215 11.58059 3.02636 0.007073 0.008907 0.012089 7.03801 12.65620 2.60701 0.004597 -0.006579 0.008078 7.04415 0.37419 3.35149 -0.003727 -0.002475 -0.008796 7.87520 0.49517 4.47085 0.007210 0.008261 0.017125 8.65866 12.90121 4.87857 0.005874 0.001637 0.001222 5.59428 1.73272 1.95336 0.003877 -0.009403 0.015674 4.41092 2.46764 2.07046 0.014087 -0.000403 0.001765 3.75587 2.87280 0.91058 -0.021023 0.014480 0.006148 4.26069 2.54056 13.18766 0.010579 -0.001343 0.026853 5.44107 1.80354 13.09557 0.004519 -0.008236 0.012126 6.12709 1.40512 0.70457 -0.002222 0.004927 -0.006168 12.08144 6.86715 11.02373 -0.001390 0.002654 -0.000206 3.38523 8.50752 1.86605 -0.009092 -0.005300 -0.007488 6.19207 2.15155 8.89787 -0.004166 0.000067 -0.007101 8.42226 7.45301 12.40067 0.005406 0.007354 0.002066 13.38287 13.01879 4.43439 -0.003698 0.000812 0.003851 12.27321 1.05622 10.94242 -0.003726 -0.001979 -0.010575 6.71412 5.62796 4.91392 0.006836 -0.002273 -0.017962 3.75240 9.65349 9.50166 -0.005299 0.001359 0.003528 12.04665 5.03711 7.38381 -0.010553 0.003953 0.000299 9.30156 10.56932 4.70009 -0.015794 0.011308 -0.014937 3.79731 11.11256 6.74822 0.009938 0.019045 0.008566 12.19783 4.85442 12.18727 0.002180 -0.002928 0.002808 12.54785 8.96766 10.14209 -0.000466 0.002644 -0.002066 3.07548 6.26402 2.48933 0.000256 -0.006087 0.001611 3.32669 10.49614 0.61586 0.001958 -0.001269 -0.005688 12.27793 11.47774 12.74125 0.001795 -0.000839 -0.002172 7.73127 1.04058 10.28243 0.003529 0.000332 0.004282 4.82921 3.83274 8.01015 -0.000774 0.002518 -0.007092 9.76546 5.75189 13.33528 0.001260 0.005748 0.008500 6.53323 8.44285 11.39880 -0.001238 -0.000634 0.003861 10.91719 2.78403 2.58308 -0.011859 0.002389 0.009665 11.92968 11.29631 5.08308 -0.003221 -0.002858 -0.002606 1.51525 1.25877 4.62520 0.001287 0.000287 0.000726 10.33928 13.31865 10.34799 -0.006389 -0.000949 -0.001100 2.29676 3.67449 11.02691 -0.011213 0.001507 -0.028477 1.22231 0.99290 10.88795 0.000973 -0.001591 -0.002691 4.70754 4.41998 5.13525 -0.004402 0.000401 -0.003969 8.17912 7.43777 4.90394 -0.004448 -0.003086 -0.003528 2.01981 8.07680 9.18996 -0.002361 -0.005528 -0.001786 5.91567 10.59905 9.39537 0.002421 0.003040 -0.001312 6.22924 1.45392 3.15132 -0.002110 -0.001333 -0.015770 10.53854 5.67840 9.06365 -0.002167 -0.000002 0.001222 13.03562 4.88738 5.25351 -0.005512 0.007879 -0.007686 8.77427 10.88201 6.96759 0.006864 -0.011436 -0.004538 10.23397 9.66996 2.75137 -0.000687 0.005240 -0.011807 1.36523 9.90494 11.98581 -0.001339 -0.006429 0.000354 1.03890 5.27263 0.50241 -0.000035 0.004285 0.003194 5.22452 10.37274 2.43453 -0.000584 0.003745 0.009414 5.39611 11.63335 4.56994 0.006771 0.007468 -0.001402 2.21285 9.24380 6.22163 -0.002628 0.005026 -0.002773 2.05260 7.97341 4.08930 -0.002185 0.005311 0.000384 6.51136 11.58372 6.74062 -0.001720 0.001329 -0.001910 7.52917 0.09902 7.76842 0.004896 -0.005650 -0.000111 3.61761 1.73006 8.55641 -0.001301 -0.003320 0.001834 2.59117 13.15997 7.53469 0.003438 0.001412 -0.001205 5.41146 6.21228 9.70228 0.007591 -0.000951 -0.001295 8.91547 3.29797 11.94730 -0.006786 0.007756 0.000732 10.26630 7.70825 0.78902 0.003037 0.004608 0.001729 12.01321 9.44009 0.88993 0.002875 0.008824 0.000882 10.20418 11.48114 11.09597 0.012062 0.001308 0.000898 8.46836 9.73593 10.95885 0.005728 0.001638 -0.005747 1.26037 11.84126 0.15100 0.000708 0.001569 0.014702 1.81294 12.53231 2.47658 -0.007974 -0.000793 -0.009259 11.07613 13.07791 3.27576 -0.001663 0.001841 -0.002610 10.52655 12.28831 0.99926 0.000705 0.001041 0.000829 1.48378 1.81878 7.65487 -0.005661 -0.005466 -0.000778 10.90837 12.23502 7.74327 0.003247 0.003043 -0.007467 9.79578 1.11978 11.97347 0.005133 0.001551 0.009724 9.14549 1.90379 0.67547 0.006131 -0.000874 -0.006873 13.26812 2.67765 1.62259 0.001037 -0.004968 -0.010779 0.47454 1.84510 12.93459 -0.002006 -0.000836 0.001886 8.92811 4.07630 1.16997 0.000866 -0.002860 0.009904 7.02279 5.24858 2.24086 -0.003394 0.003367 -0.006436 8.50934 4.13917 6.12001 0.000713 0.001861 0.001776 10.40186 2.91173 5.04153 0.000294 0.002578 -0.006090 7.24997 9.10036 7.24101 -0.004113 -0.001939 -0.003110 3.14186 6.13741 7.18681 -0.001702 0.003491 -0.000431 1.10648 10.12827 9.31636 0.000233 0.005298 0.002953 13.41568 12.12298 9.97318 0.000824 0.000489 -0.001637 3.58218 0.30612 11.57480 -0.001055 -0.001159 -0.000005 4.74807 11.65875 11.05696 -0.002602 0.000747 0.002638 13.26153 3.36663 11.25966 0.006276 -0.001927 -0.001928 11.51964 3.43994 9.48360 0.005500 -0.003295 0.004202 1.17007 4.99740 6.94707 0.000505 -0.001886 -0.012131 2.92076 4.36989 8.57829 -0.013029 -0.004600 -0.003681 11.81222 7.27304 3.75737 -0.007725 0.004850 0.003457 9.74379 8.43138 8.26140 -0.000820 0.002022 -0.011741 7.79727 10.64210 2.47387 0.002545 -0.012997 -0.003166 6.38848 12.54256 1.74032 0.003264 0.001602 0.004508 7.86235 1.43298 5.02350 0.002440 -0.014757 -0.008136 9.28302 12.99425 5.76502 -0.003326 -0.004764 -0.004325 4.03957 2.72557 3.06392 0.004612 0.000479 -0.017551 2.84172 3.46273 0.99686 0.000520 -0.003625 0.001545 5.84607 1.52075 12.12360 -0.002260 -0.006723 0.003613 7.06094 0.85135 0.61838 0.002046 0.000188 -0.002043 11.30179 6.61230 10.40853 0.005011 -0.006476 0.000162 3.73229 2.86072 12.29254 -0.018442 0.003813 -0.011009 ----------------------------------------------------------------------------------- total drift: -0.014638 -0.020624 0.074355 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6325529404 eV energy without entropy= -1428.6810526530 energy(sigma->0) = -1428.64871951 d Force = 0.4690355E-03[ 0.248E-03, 0.690E-03] d Energy = 0.5459770E-03-0.769E-04 d Force =-0.8969528E+00[-0.896E+00,-0.897E+00] d Ewald =-0.8969520E+00-0.761E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000546 1 .order -0.000469 -0.000690 -0.000248 (g-gl).g = 0.241E-02 g.g = 0.230E-02 gl.gl = 0.266E-02 g(Force) = 0.230E-02 g(Stress)= 0.000E+00 ortho = 0.210E-04 gamma = 0.90479 trial = 0.29735 opt step = 0.36976 (harmonic = 0.46364) maximal distance =0.00178229 next E = -1428.632584 (d E = -0.00058) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4438846E-04 (-0.1615359E-02) number of electron 692.0000045 magnetization augmentation part 29.5102278 magnetization free energy = -0.142863259842E+04 energy without entropy= -0.142868109612E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.2804410E-04 (-0.3439563E-04) number of electron 692.0000045 magnetization augmentation part 29.5103253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 0.9691 free energy = -0.142863262646E+04 energy without entropy= -0.142868110761E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 3) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.1727458E-05 (-0.7372921E-06) number of electron 692.0000045 magnetization augmentation part 29.5103253 magnetization free energy = -0.142863262474E+04 energy without entropy= -0.142868111499E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1542 2 -55.2478 3 -55.2660 4 -57.1738 5 -55.1132 6 -55.3176 7 -55.3329 8 -55.2168 9 -57.2561 10 -57.2767 11 -55.3661 12 -54.4490 13 -54.3299 14 -55.8799 15 -54.3826 16 -54.4992 17 -55.6892 18 -54.2666 19 -54.3677 20 -55.4067 21 -54.4221 22 -54.2601 23 -57.4283 24 -55.5376 25 -55.5332 26 -57.4694 27 -55.4369 28 -55.5424 29 -55.5087 30 -55.3572 31 -57.4045 32 -57.4501 33 -55.3211 34 -54.1319 35 -54.0822 36 -55.4458 37 -53.8930 38 -54.1519 39 -55.5836 40 -54.1507 41 -54.3211 42 -55.2677 43 -54.2812 44 -54.1402 45 -57.3190 46 -55.3464 47 -55.4263 48 -57.3106 49 -55.2933 50 -55.4974 51 -55.2675 52 -55.2141 53 -56.9549 54 -57.5100 55 -55.3802 56 -54.2127 57 -54.3031 58 -55.7106 59 -54.1841 60 -54.2820 61 -55.9922 62 -54.4025 63 -54.5720 64 -55.4143 65 -54.6743 66 -54.5168 67 -57.2312 68 -55.4001 69 -55.3994 70 -57.2921 71 -55.2402 72 -55.3417 73 -55.3933 74 -55.3227 75 -57.3320 76 -57.1735 77 -55.3174 78 -54.1832 79 -54.2382 80 -55.7609 81 -54.1485 82 -54.1965 83 -56.4670 84 -55.0535 85 -55.0437 86 -56.0600 87 -55.1973 88 -54.6367 89 -57.8854 90 -55.6148 91 -55.6213 92 -57.7332 93 -55.4275 94 -55.4554 95 -55.4379 96 -55.4161 97 -57.3603 98 -57.3065 99 -55.4589 100 -54.5538 101 -54.4398 102 -55.8763 103 -54.3232 104 -54.5301 105 -55.4739 106 -53.8041 107 -53.8655 108 -53.6598 109 -53.9884 110 -54.0604 111 -70.2758 112 -70.6316 113 -70.9100 114 -70.8767 115 -70.7004 116 -70.5769 117 -70.6095 118 -70.7007 119 -71.2023 120 -70.8080 121 -77.2687 122 -75.8451 123 -75.8178 124 -75.9585 125 -76.0129 126 -76.8716 127 -76.1022 128 -76.1900 129 -76.1440 130 -76.1539 131 -77.3039 132 -76.0982 133 -75.9461 134 -75.5372 135 -75.7656 136 -77.1948 137 -75.8617 138 -76.0270 139 -76.0151 140 -75.8826 141 -77.1447 142 -76.7060 143 -76.4566 144 -76.0739 145 -75.9987 146 -37.9627 147 -38.1259 148 -37.6315 149 -37.6413 150 -37.7651 151 -37.7755 152 -37.4815 153 -37.5226 154 -37.7613 155 -37.6617 156 -38.4102 157 -38.2182 158 -37.2886 159 -37.4154 160 -36.9755 161 -37.2935 162 -37.3358 163 -37.4299 164 -37.5842 165 -37.4493 166 -38.2988 167 -38.1274 168 -37.2450 169 -37.7244 170 -37.4153 171 -37.4435 172 -37.6382 173 -37.7348 174 -38.0422 175 -37.8640 176 -38.1796 177 -38.2694 178 -37.2778 179 -37.6878 180 -37.3835 181 -37.2075 182 -37.8896 183 -38.1189 184 -38.2007 185 -37.7484 186 -38.3387 187 -38.3718 188 -37.7130 189 -37.7539 190 -37.6030 191 -37.8186 192 -36.8939 193 -37.0571 194 -37.3361 195 -37.5869 196 -39.8471 197 -36.8190 E-fermi : -0.4016 XC(G=0): -7.3463 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9982 2.00000 2 -22.6744 2.00000 3 -22.6617 2.00000 4 -22.6280 2.00000 5 -22.6103 2.00000 6 -22.5759 2.00000 7 -22.5656 2.00000 8 -22.5406 2.00000 9 -22.4744 2.00000 10 -22.4481 2.00000 11 -22.4090 2.00000 12 -22.4045 2.00000 13 -22.3529 2.00000 14 -22.2895 2.00000 15 -22.2288 2.00000 16 -22.1025 2.00000 17 -22.0853 2.00000 18 -21.9857 2.00000 19 -21.9346 2.00000 20 -21.9065 2.00000 21 -21.8815 2.00000 22 -21.8680 2.00000 23 -21.8004 2.00000 24 -21.7431 2.00000 25 -21.4951 2.00000 26 -20.2854 2.00000 27 -19.9561 2.00000 28 -19.8908 2.00000 29 -19.8784 2.00000 30 -19.7764 2.00000 31 -19.7394 2.00000 32 -19.7371 2.00000 33 -19.7020 2.00000 34 -19.6567 2.00000 35 -19.3872 2.00000 36 -18.1721 2.00000 37 -18.1047 2.00000 38 -17.9783 2.00000 39 -17.9343 2.00000 40 -17.7588 2.00000 41 -17.2886 2.00000 42 -17.1356 2.00000 43 -17.1200 2.00000 44 -16.9796 2.00000 45 -16.9082 2.00000 46 -16.8506 2.00000 47 -16.7674 2.00000 48 -16.6904 2.00000 49 -16.5931 2.00000 50 -16.4082 2.00000 51 -16.0265 2.00000 52 -15.9575 2.00000 53 -15.8629 2.00000 54 -15.7564 2.00000 55 -15.6288 2.00000 56 -15.3683 2.00000 57 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3818.84645 117.61297 -2860.48535 -155.80077 2273.36383 1157.53828 Hartree 6022.19701 9693.10330 6581.97958 -292.97218 1164.54694 228.80787 E(xc) -2772.75587 -2774.49038 -2771.91120 1.05455 5.79391 4.96969 Local -10838.19640-18533.52259-12404.63421 476.80099 -3366.28918 -1305.14697 n-local -1259.69229 -1258.77063 -1258.21042 -8.24870 0.22115 -5.27603 augment 137.11366 139.32883 140.84220 -0.37732 2.26606 0.21117 Kinetic 11614.41375 11704.83167 11657.90076 -18.42503 -81.28380 -76.69119 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9522064 -16.0924533 -18.7042579 2.0315534 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-0.007726 -0.000135 -0.002316 2.29706 3.67418 11.02669 -0.017034 -0.001713 -0.039542 1.22225 0.99280 10.88800 -0.000226 -0.003838 -0.003095 4.70744 4.41997 5.13513 -0.007597 -0.001640 -0.005997 8.17908 7.43766 4.90393 -0.004347 -0.003910 -0.003801 2.01972 8.07669 9.18988 -0.004104 -0.006392 -0.002444 5.91549 10.59902 9.39516 0.004153 0.007168 -0.001849 6.22943 1.45404 3.15137 -0.002947 0.001672 -0.017536 10.53857 5.67843 9.06375 -0.001675 0.000637 0.001373 13.03546 4.88731 5.25353 -0.005236 0.005485 -0.010167 8.77429 10.88199 6.96768 0.007691 -0.011969 -0.004028 10.23386 9.66992 2.75145 -0.001609 0.004378 -0.014044 1.36530 9.90486 11.98581 -0.001310 -0.008116 0.001163 1.03892 5.27266 0.50261 0.000153 0.006164 0.002485 5.22456 10.37278 2.43456 -0.001459 0.003494 0.011061 5.39622 11.63341 4.57005 0.005122 0.005910 -0.001251 2.21274 9.24398 6.22171 -0.001107 0.005683 -0.004680 2.05242 7.97358 4.08937 -0.001167 0.006573 0.000516 6.51139 11.58379 6.74072 -0.001283 0.000975 -0.002058 7.52926 0.09907 7.76856 0.004587 -0.005770 -0.000194 3.61766 1.73017 8.55655 -0.000204 -0.004443 0.001317 2.59125 13.16007 7.53480 0.002892 0.001617 -0.001194 5.41179 6.21244 9.70206 0.007428 -0.000632 -0.001731 8.91534 3.29801 11.94757 -0.006847 0.007856 0.000828 10.26623 7.70841 0.78912 0.003237 0.005442 0.001470 12.01318 9.44022 0.89000 0.004225 0.009119 0.002064 10.20453 11.48105 11.09572 0.012387 0.002441 0.000117 8.46865 9.73592 10.95857 0.006614 0.001630 -0.005179 1.26063 11.84123 0.15101 0.000200 0.001871 0.016085 1.81310 12.53227 2.47665 -0.008325 -0.000704 -0.008983 11.07624 13.07800 3.27565 -0.001951 0.001898 -0.002324 10.52675 12.28844 0.99910 0.001735 0.001246 0.001451 1.48380 1.81858 7.65495 -0.005564 -0.005417 -0.000707 10.90834 12.23505 7.74321 0.003756 0.003621 -0.007396 9.79568 1.11991 11.97338 0.003884 0.001106 0.009328 9.14541 1.90390 0.67540 0.007164 -0.000450 -0.006934 13.26811 2.67762 1.62259 0.000227 -0.005362 -0.012026 0.47453 1.84508 12.93456 -0.003080 -0.001168 0.001676 8.92799 4.07627 1.16991 0.001222 -0.003097 0.008388 7.02256 5.24849 2.24073 -0.003441 0.003100 -0.007188 8.50919 4.13930 6.11995 0.000483 0.001920 0.000878 10.40179 2.91189 5.04154 0.000073 0.002707 -0.006218 7.24988 9.10032 7.24090 -0.005601 -0.002819 -0.003042 3.14173 6.13733 7.18677 -0.000980 0.003933 -0.000547 1.10639 10.12819 9.31629 -0.000568 0.004582 0.002748 13.41559 12.12287 9.97322 -0.000419 0.000245 -0.001814 3.58208 0.30595 11.57477 -0.001498 -0.001477 -0.000159 4.74796 11.65858 11.05685 -0.003901 0.000808 0.002376 13.26172 3.36658 11.25971 0.007855 -0.003305 -0.005875 11.51969 3.44000 9.48376 0.007952 -0.003051 0.003815 1.16997 4.99723 6.94686 -0.001119 -0.004533 -0.006914 2.92082 4.36962 8.57796 -0.017613 -0.005896 -0.002891 11.81213 7.27296 3.75750 -0.007782 0.004764 0.003213 9.74382 8.43138 8.26143 -0.000356 0.001466 -0.012257 7.79722 10.64205 2.47398 0.002603 -0.011945 -0.002754 6.38856 12.54259 1.74033 0.002853 0.001543 0.003852 7.86245 1.43304 5.02351 0.002809 -0.014592 -0.007625 9.28299 12.99425 5.76520 -0.003707 -0.005276 -0.005264 4.03980 2.72575 3.06407 0.004480 0.000439 -0.017823 2.84167 3.46283 0.99711 0.001875 -0.004432 0.001135 5.84574 1.52055 12.12356 -0.002638 -0.006667 0.005059 7.06088 0.85128 0.61828 0.002751 -0.000638 -0.001679 11.30190 6.61218 10.40862 0.004446 -0.006410 -0.000446 3.73200 2.86060 12.29272 -0.018005 0.003595 -0.011174 ----------------------------------------------------------------------------------- total drift: -0.017922 -0.017282 0.057486 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6326247369 eV energy without entropy= -1428.6811149914 energy(sigma->0) = -1428.64878816 d Force = 0.6131122E-04[ 0.623E-04, 0.603E-04] d Energy = 0.7179657E-04-0.105E-04 d Force =-0.2182903E+00[-0.218E+00,-0.218E+00] d Ewald =-0.2182905E+00 0.267E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2288754E-04 (-0.6330223E-02) number of electron 692.0000043 magnetization augmentation part 29.5101451 magnetization free energy = -0.142863260358E+04 energy without entropy= -0.142868099911E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1018786E-03 (-0.1293558E-03) number of electron 692.0000043 magnetization augmentation part 29.5103116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 0.9894 free energy = -0.142863270546E+04 energy without entropy= -0.142868112174E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 3) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.7495139E-05 (-0.3160719E-05) number of electron 692.0000043 magnetization augmentation part 29.5103116 magnetization free energy = -0.142863269796E+04 energy without entropy= -0.142868111211E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1545 2 -55.2477 3 -55.2658 4 -57.1733 5 -55.1131 6 -55.3175 7 -55.3327 8 -55.2167 9 -57.2565 10 -57.2768 11 -55.3666 12 -54.4495 13 -54.3305 14 -55.8802 15 -54.3833 16 -54.4998 17 -55.6893 18 -54.2666 19 -54.3678 20 -55.4066 21 -54.4222 22 -54.2600 23 -57.4284 24 -55.5376 25 -55.5330 26 -57.4695 27 -55.4366 28 -55.5421 29 -55.5084 30 -55.3571 31 -57.4044 32 -57.4500 33 -55.3208 34 -54.1318 35 -54.0819 36 -55.4456 37 -53.8929 38 -54.1519 39 -55.5835 40 -54.1509 41 -54.3212 42 -55.2676 43 -54.2809 44 -54.1400 45 -57.3192 46 -55.3467 47 -55.4266 48 -57.3108 49 -55.2934 50 -55.4978 51 -55.2679 52 -55.2143 53 -56.9552 54 -57.5102 55 -55.3803 56 -54.2127 57 -54.3032 58 -55.7107 59 -54.1841 60 -54.2818 61 -55.9923 62 -54.4026 63 -54.5721 64 -55.4141 65 -54.6741 66 -54.5166 67 -57.2316 68 -55.4000 69 -55.3993 70 -57.2919 71 -55.2401 72 -55.3414 73 -55.3932 74 -55.3226 75 -57.3320 76 -57.1738 77 -55.3174 78 -54.1833 79 -54.2384 80 -55.7609 81 -54.1484 82 -54.1964 83 -56.4660 84 -55.0543 85 -55.0439 86 -56.0599 87 -55.1974 88 -54.6370 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1158.18720 Hartree 6022.02574 9693.23462 6582.47992 -292.83547 1164.45352 229.25495 E(xc) -2772.75563 -2774.48933 -2771.90683 1.05545 5.79350 4.97063 Local -10837.52670-18533.72335-12406.00209 476.37182 -3365.99466 -1306.22163 n-local -1259.68167 -1258.76898 -1258.20155 -8.25385 0.22550 -5.27616 augment 137.11377 139.32839 140.84158 -0.37781 2.26579 0.21026 Kinetic 11614.43502 11704.84596 11657.84042 -18.44084 -81.28343 -76.71626 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9707436 -16.0662391 -18.7129822 2.0378571 -1.3873942 4.4089905 in kB -13.0246023 -10.4781464 -12.2043103 1.3290581 -0.9048365 2.8754737 external PRESSURE = -11.9023530 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 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0.003536 -0.012121 ----------------------------------------------------------------------------------- total drift: -0.017656 -0.012685 0.055851 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6326979603 eV energy without entropy= -1428.6811121113 energy(sigma->0) = -1428.64883601 d Force = 0.7517523E-04[ 0.257E-04, 0.125E-03] d Energy = 0.7322341E-04 0.195E-05 d Force =-0.4364178E+00[-0.436E+00,-0.437E+00] d Ewald =-0.4364180E+00 0.162E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.9604533E-04 (-0.2910147E-01) number of electron 692.0000039 magnetization augmentation part 29.5099973 magnetization free energy = -0.142863280150E+04 energy without entropy= -0.142868106362E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 2) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.4670864E-03 (-0.5934165E-03) number of electron 692.0000039 magnetization augmentation part 29.5102910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9835 0.9835 free energy = -0.142863326859E+04 energy without entropy= -0.142868155428E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.3565958E-04 (-0.1458668E-04) number of electron 692.0000039 magnetization augmentation part 29.5102737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5203 0.9828 2.0577 free energy = -0.142863323293E+04 energy without entropy= -0.142868151263E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.5913898E-06 (-0.7511335E-05) number of electron 692.0000039 magnetization augmentation part 29.5102737 magnetization free energy = -0.142863323234E+04 energy without entropy= -0.142868145523E+04 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3819.90839 117.83749 -2858.62774 -155.03867 2272.99189 1159.46345 Hartree 6021.62360 9693.39323 6583.23850 -292.53848 1164.29149 230.05774 E(xc) -2772.75573 -2774.48858 -2771.90242 1.05646 5.79338 4.97281 Local -10836.56999-18534.03777-12407.77999 475.64176 -3365.64162 -1308.25677 n-local -1259.67602 -1258.76570 -1258.21625 -8.26042 0.22482 -5.28184 augment 137.11094 139.32903 140.84123 -0.37854 2.26534 0.20814 Kinetic 11614.37777 11704.83710 11657.85168 -18.45222 -81.30225 -76.76359 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9834434 -16.0808235 -18.7806157 2.0298978 -1.3769594 4.3999498 in kB -13.0328849 -10.4876581 -12.2484197 1.3238671 -0.8980311 2.8695775 external PRESSURE = -11.9229876 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.501E+02 -.128E+02 -.776E+02 0.536E+02 0.140E+02 0.799E+02 -.350E+01 -.116E+01 -.230E+01 0.499E-04 -.262E-02 0.889E-03 -.573E+02 0.712E+02 -.963E+02 0.578E+02 -.718E+02 0.969E+02 -.495E+00 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9.77029 3.39534 3.04006 -0.011674 0.004233 -0.000393 8.81034 4.03734 2.24918 0.001139 0.000233 0.008959 7.74792 4.71526 2.85460 0.001881 0.000234 0.013353 7.63353 4.75565 4.24276 0.007526 -0.012539 0.001395 8.58766 4.09597 5.03063 0.004608 -0.003390 -0.007814 9.64417 3.41565 4.43799 0.000665 0.002988 -0.006954 5.40357 5.37010 5.42340 -0.000084 0.000033 -0.000936 5.12651 6.50927 6.37287 -0.002945 0.000004 -0.003783 6.23441 7.36534 6.36404 -0.009957 0.000718 0.000502 7.18052 6.87825 5.33775 -0.002140 -0.000679 -0.002656 6.37653 8.44699 7.22989 0.013061 0.000639 -0.007600 5.30579 8.65296 8.08749 -0.001588 -0.009671 -0.004467 4.15424 7.86381 8.05003 -0.000293 -0.005795 -0.002840 4.03315 6.75900 7.20323 -0.012101 0.002690 0.003683 3.15347 8.48300 8.96683 0.003991 -0.009332 -0.004601 5.10606 9.75306 9.05988 -0.002647 -0.001777 0.003359 3.04578 10.77236 10.04198 -0.001182 0.001467 0.009107 1.68147 10.92771 9.77415 0.000427 0.002439 0.000906 1.01401 12.09647 10.13152 -0.001456 0.005551 0.003248 1.71990 13.17388 10.67500 -0.001209 0.002793 0.002196 3.05045 12.97504 11.05836 0.005245 0.001610 0.002334 3.70625 11.77853 10.76847 0.008277 0.005331 0.006716 1.51459 3.61805 10.07006 0.010573 -0.002446 0.004116 0.10821 3.06063 10.24581 -0.016068 0.009059 0.023943 12.57656 3.59592 9.26874 -0.014187 -0.007172 0.002721 12.96805 4.30312 8.18315 -0.022891 0.008683 -0.005438 0.90353 4.51689 7.88884 0.033131 0.010804 -0.025438 1.86806 4.16137 8.76747 0.013444 -0.001470 0.002848 11.08451 5.87796 7.98036 0.012926 -0.010724 0.008368 10.87343 6.99930 7.06001 -0.004757 -0.004387 0.002710 11.51096 6.70680 5.84556 0.006100 -0.003357 -0.000810 12.29406 5.45945 6.03344 -0.002750 -0.004220 0.007812 11.38249 7.52791 4.72788 0.005994 -0.010055 0.000402 10.62663 8.67623 4.94112 -0.005688 0.000355 0.001906 10.10733 9.01375 6.19294 0.002334 -0.000118 0.002306 10.19028 8.18265 7.29803 -0.005606 0.007684 0.009280 9.32890 10.26072 6.06464 0.003444 -0.001484 -0.009897 10.09160 9.65574 3.95959 -0.003223 0.011128 -0.006046 8.61110 11.68870 4.17702 -0.007889 0.025330 -0.000082 7.82243 11.58076 3.02697 0.003980 -0.009892 0.002005 7.03852 12.65645 2.60714 0.007263 0.000240 0.016184 7.04487 0.37477 3.35150 0.009732 -0.008975 0.004095 7.87616 0.49560 4.47135 -0.001731 -0.018859 -0.006840 8.65911 12.90092 4.87912 0.000640 0.011441 0.001434 5.59474 1.73309 1.95360 0.002219 -0.010213 0.009720 4.41145 2.46827 2.07116 0.017182 -0.000567 -0.003990 3.75533 2.87343 0.91169 0.000110 0.000959 0.007467 4.25998 2.54019 13.18880 -0.013724 0.009123 0.010037 5.43993 1.80256 13.09605 0.001473 -0.004906 -0.000548 6.12668 1.40440 0.70452 -0.002987 0.010145 0.003828 12.08211 6.86652 11.02413 -0.003891 -0.014556 0.008519 3.38485 8.50826 1.86668 -0.004743 -0.006155 0.005954 6.19259 2.15205 8.89839 -0.003093 0.000347 -0.004835 8.42297 7.45369 12.40017 0.001647 0.007873 -0.000581 13.38297 13.01854 4.43410 0.000969 0.007601 0.011296 12.27226 1.05655 10.94207 0.001413 -0.008568 -0.021221 6.71295 5.62787 4.91286 -0.005979 0.011871 -0.007583 3.75148 9.65282 9.50096 -0.004628 0.004958 0.004877 12.04641 5.03666 7.38416 -0.012645 0.005137 0.005551 9.30121 10.56905 4.70058 -0.004345 -0.005466 -0.004519 3.79763 11.11360 6.74911 0.000465 -0.001573 -0.006520 12.19863 4.85362 12.18790 -0.000600 -0.005179 0.002387 12.54826 8.96658 10.14246 -0.001978 0.009678 -0.008386 3.07518 6.26492 2.49093 -0.000452 -0.000230 -0.002245 3.32759 10.49613 0.61566 0.000018 -0.003860 -0.006005 12.27960 11.47766 12.74039 0.008102 0.010893 0.013213 7.72971 1.04051 10.28489 0.001202 0.002864 0.002201 4.83073 3.83360 8.00949 0.001838 -0.000965 -0.005024 9.76583 5.75326 13.33575 -0.001420 0.001959 0.005562 6.53506 8.44385 11.39657 -0.001097 -0.004179 0.004847 10.91705 2.78468 2.58323 -0.003517 -0.002740 -0.003668 11.92933 11.29626 5.08233 -0.001733 0.000270 -0.000123 1.51597 1.25832 4.62571 -0.000998 -0.002875 0.000666 10.33825 13.31933 10.34745 -0.005344 -0.001650 -0.004846 2.29838 3.67225 11.02452 -0.002106 0.000980 -0.004579 1.22183 0.99207 10.88824 -0.005902 -0.007167 -0.008227 4.70664 4.41976 5.13431 -0.006055 0.003086 -0.000513 8.17874 7.43696 4.90385 -0.007056 -0.000978 -0.000177 2.01902 8.07598 9.18942 -0.005914 -0.004153 -0.000479 5.91455 10.59905 9.39390 0.001171 0.000581 -0.000385 6.23050 1.45484 3.15138 -0.003082 -0.002732 -0.018450 10.53873 5.67859 9.06439 -0.002141 -0.001769 0.000528 13.03448 4.88689 5.25345 0.000223 0.002969 -0.012981 8.77452 10.88171 6.96821 -0.001926 0.000663 0.009170 10.23318 9.66972 2.75165 -0.000844 0.002817 0.003233 1.36576 9.90425 11.98583 -0.001123 -0.008841 0.001683 1.03900 5.27299 0.50385 0.000950 0.008821 0.001341 5.22472 10.37312 2.43495 -0.001957 0.003291 0.012419 5.39694 11.63378 4.57071 0.000324 0.002412 -0.000482 2.21214 9.24520 6.22207 0.002412 0.006800 -0.008910 2.05131 7.97470 4.08979 0.000897 0.007749 0.000055 6.51155 11.58421 6.74128 -0.002324 0.001636 -0.002126 7.52987 0.09931 7.76939 0.003484 -0.005685 -0.001551 3.61797 1.73074 8.55738 0.002351 -0.006015 -0.000473 2.59175 13.16070 7.53548 0.002291 0.002204 -0.001858 5.41391 6.21341 9.70069 0.001725 0.002965 -0.005464 8.91443 3.29838 11.94919 -0.002130 0.004600 0.002950 10.26584 7.70950 0.78972 0.003815 0.011330 -0.002952 12.01309 9.44114 0.89050 0.007626 0.009548 0.004623 10.20682 11.48056 11.09413 0.011516 0.006424 -0.001975 8.47055 9.73589 10.95682 0.011599 0.002060 0.000505 1.26215 11.84112 0.15132 0.006147 -0.000545 0.010460 1.81397 12.53205 2.47696 0.004711 0.000585 -0.002119 11.07692 13.07860 3.27498 -0.001739 0.000556 -0.003112 10.52806 12.28924 0.99813 0.007030 0.001104 0.003823 1.48389 1.81731 7.65539 -0.001596 -0.001230 -0.001168 10.90818 12.23531 7.74276 0.003607 0.004447 -0.006503 9.79511 1.12076 11.97292 -0.002694 -0.001939 0.006057 9.14505 1.90458 0.67488 0.001046 0.000653 -0.003766 13.26807 2.67736 1.62239 -0.002622 -0.006331 -0.015770 0.47436 1.84491 12.93436 -0.003808 -0.002598 0.000230 8.92724 4.07609 1.16961 0.003667 -0.003635 -0.002855 7.02109 5.24802 2.23977 0.000190 0.000146 -0.009372 8.50829 4.14008 6.11961 0.000876 0.001262 -0.013499 10.40138 2.91287 5.04149 0.003028 0.000502 -0.003666 7.24919 9.10001 7.24018 -0.007280 -0.003934 -0.002812 3.14097 6.13686 7.18655 -0.001718 0.003565 -0.000962 1.10580 10.12781 9.31592 -0.006827 -0.002293 -0.001006 13.41504 12.12218 9.97345 -0.007529 0.000015 -0.003753 3.58143 0.30486 11.57462 -0.003917 -0.004552 -0.002590 4.74724 11.65752 11.05615 -0.008601 0.002482 0.001421 13.26304 3.36617 11.25986 0.012452 -0.008999 -0.022508 11.52016 3.44034 9.48480 0.010997 -0.003681 0.004256 1.16932 4.99611 6.94565 -0.007336 -0.013205 0.013207 2.92086 4.36789 8.57590 -0.013384 -0.005844 -0.002919 11.81151 7.27252 3.75836 -0.005416 0.002883 -0.002393 9.74400 8.43135 8.26144 -0.001801 0.000425 -0.006369 7.79694 10.64160 2.47458 0.003323 0.003014 0.004336 6.38905 12.54280 1.74039 0.004061 0.000923 0.005330 7.86307 1.43325 5.02351 0.004675 -0.005290 0.000274 9.28276 12.99415 5.76616 -0.002631 -0.007160 -0.007300 4.04130 2.72685 3.06472 0.002127 0.000819 -0.012436 2.84142 3.46335 0.99862 -0.002496 -0.001208 -0.000472 5.84370 1.51927 12.12342 -0.004153 -0.004914 0.012356 7.06056 0.85082 0.61765 0.002041 -0.001211 -0.000301 11.30258 6.61135 10.40917 0.000259 -0.006176 -0.004823 3.73006 2.85991 12.29364 -0.004031 -0.003031 0.003949 ----------------------------------------------------------------------------------- total drift: -0.011106 -0.018815 0.085907 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6332323363 eV energy without entropy= -1428.6814552304 energy(sigma->0) = -1428.64930663 d Force = 0.4695891E-03[ 0.209E-03, 0.730E-03] d Energy = 0.5343759E-03-0.648E-04 d Force =-0.5837279E+00[-0.583E+00,-0.584E+00] d Ewald =-0.5837287E+00 0.808E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000534 1 .order -0.000470 -0.000730 -0.000209 (g-gl).g = 0.244E-02 g.g = 0.243E-02 gl.gl = 0.230E-02 g(Force) = 0.243E-02 g(Stress)= 0.000E+00 ortho = 0.178E-03 gamma = 1.06057 trial = 0.27878 opt step = 0.33743 (harmonic = 0.39032) maximal distance =0.00192921 next E = -1428.633255 (d E = -0.00056) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3890577E-04 (-0.1322962E-02) number of electron 692.0000038 magnetization augmentation part 29.5101399 magnetization free energy = -0.142863327183E+04 energy without entropy= -0.142868146515E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2326540E-04 (-0.2840052E-04) number of electron 692.0000038 magnetization augmentation part 29.5102285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9640 0.9640 free energy = -0.142863329510E+04 energy without entropy= -0.142868147168E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.1614389E-05 (-0.5550860E-06) number of electron 692.0000038 magnetization augmentation part 29.5102285 magnetization free energy = -0.142863329348E+04 energy without entropy= -0.142868146278E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1550 2 -55.2479 3 -55.2660 4 -57.1732 5 -55.1135 6 -55.3177 7 -55.3331 8 -55.2170 9 -57.2569 10 -57.2778 11 -55.3696 12 -54.4521 13 -54.3332 14 -55.8829 15 -54.3861 16 -54.5024 17 -55.6899 18 -54.2670 19 -54.3683 20 -55.4069 21 -54.4226 22 -54.2601 23 -57.4285 24 -55.5376 25 -55.5329 26 -57.4695 27 -55.4364 28 -55.5421 29 -55.5087 30 -55.3568 31 -57.4038 32 -57.4491 33 -55.3198 34 -54.1310 35 -54.0806 36 -55.4447 37 -53.8918 38 -54.1512 39 -55.5834 40 -54.1509 41 -54.3211 42 -55.2674 43 -54.2810 44 -54.1403 45 -57.3195 46 -55.3466 47 -55.4261 48 -57.3108 49 -55.2929 50 -55.4974 51 -55.2677 52 -55.2136 53 -56.9549 54 -57.5108 55 -55.3802 56 -54.2124 57 -54.3032 58 -55.7110 59 -54.1845 60 -54.2823 61 -55.9921 62 -54.4011 63 -54.5712 64 -55.4124 65 -54.6731 66 -54.5151 67 -57.2307 68 -55.4012 69 -55.4003 70 -57.2913 71 -55.2412 72 -55.3424 73 -55.3937 74 -55.3229 75 -57.3321 76 -57.1743 77 -55.3179 78 -54.1835 79 -54.2387 80 -55.7614 81 -54.1488 82 -54.1966 83 -56.4668 84 -55.0544 85 -55.0430 86 -56.0591 87 -55.1949 88 -54.6344 89 -57.8853 90 -55.6142 91 -55.6206 92 -57.7329 93 -55.4268 94 -55.4557 95 -55.4376 96 -55.4154 97 -57.3615 98 -57.3062 99 -55.4584 100 -54.5535 101 -54.4395 102 -55.8762 103 -54.3225 104 -54.5296 105 -55.4735 106 -53.8033 107 -53.8654 108 -53.6594 109 -53.9880 110 -54.0605 111 -70.2757 112 -70.6343 113 -70.9106 114 -70.8764 115 -70.6996 116 -70.5760 117 -70.6083 118 -70.7020 119 -71.2018 120 -70.8088 121 -77.2712 122 -75.8467 123 -75.8169 124 -75.9584 125 -76.0129 126 -76.8708 127 -76.1026 128 -76.1897 129 -76.1427 130 -76.1526 131 -77.3067 132 -76.0986 133 -75.9467 134 -75.5374 135 -75.7674 136 -77.1968 137 -75.8609 138 -76.0261 139 -76.0152 140 -75.8832 141 -77.1451 142 -76.7061 143 -76.4566 144 -76.0768 145 -75.9970 146 -37.9623 147 -38.1252 148 -37.6340 149 -37.6420 150 -37.7656 151 -37.7786 152 -37.4810 153 -37.5232 154 -37.7613 155 -37.6617 156 -38.4123 157 -38.2202 158 -37.2850 159 -37.4151 160 -36.9765 161 -37.2902 162 -37.3385 163 -37.4357 164 -37.5844 165 -37.4467 166 -38.3002 167 -38.1276 168 -37.2474 169 -37.7258 170 -37.4135 171 -37.4449 172 -37.6400 173 -37.7329 174 -38.0356 175 -37.8650 176 -38.1806 177 -38.2698 178 -37.2808 179 -37.6896 180 -37.3822 181 -37.2064 182 -37.8857 183 -38.1179 184 -38.1920 185 -37.7503 186 -38.3395 187 -38.3724 188 -37.7065 189 -37.7527 190 -37.6061 191 -37.8171 192 -36.8941 193 -37.0612 194 -37.3334 195 -37.5863 196 -39.8481 197 -36.8099 E-fermi : -0.4002 XC(G=0): -7.3463 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9984 2.00000 2 -22.6755 2.00000 3 -22.6641 2.00000 4 -22.6278 2.00000 5 -22.6149 2.00000 6 -22.5748 2.00000 7 -22.5658 2.00000 8 -22.5413 2.00000 9 -22.4750 2.00000 10 -22.4480 2.00000 11 -22.4088 2.00000 12 -22.4034 2.00000 13 -22.3530 2.00000 14 -22.2878 2.00000 15 -22.2298 2.00000 16 -22.1019 2.00000 17 -22.0834 2.00000 18 -21.9863 2.00000 19 -21.9345 2.00000 20 -21.9051 2.00000 21 -21.8812 2.00000 22 -21.8662 2.00000 23 -21.8003 2.00000 24 -21.7441 2.00000 25 -21.5042 2.00000 26 -20.2857 2.00000 27 -19.9571 2.00000 28 -19.8903 2.00000 29 -19.8794 2.00000 30 -19.7758 2.00000 31 -19.7410 2.00000 32 -19.7360 2.00000 33 -19.7012 2.00000 34 -19.6573 2.00000 35 -19.3888 2.00000 36 -18.1733 2.00000 37 -18.1051 2.00000 38 -17.9799 2.00000 39 -17.9355 2.00000 40 -17.7597 2.00000 41 -17.2890 2.00000 42 -17.1342 2.00000 43 -17.1187 2.00000 44 -16.9779 2.00000 45 -16.9079 2.00000 46 -16.8507 2.00000 47 -16.7680 2.00000 48 -16.6891 2.00000 49 -16.5917 2.00000 50 -16.4070 2.00000 51 -16.0269 2.00000 52 -15.9575 2.00000 53 -15.8632 2.00000 54 -15.7562 2.00000 55 -15.6297 2.00000 56 -15.3686 2.00000 57 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3820.01620 117.86787 -2858.42766 -154.94530 2272.95826 1159.73152 Hartree 6021.55771 9693.43164 6583.37267 -292.48268 1164.23717 230.24396 E(xc) -2772.75510 -2774.48773 -2771.90074 1.05666 5.79339 4.97332 Local -10836.37829-18534.10358-12408.12030 475.48914 -3365.54254 -1308.70303 n-local -1259.67756 -1258.76699 -1258.22338 -8.26141 0.22482 -5.28148 augment 137.11260 139.33093 140.84355 -0.37862 2.26497 0.20781 Kinetic 11614.37627 11704.83578 11657.85885 -18.45127 -81.30766 -76.77382 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9661972 -16.0777030 -18.7826361 2.0265162 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-0.005990 -0.000043 -0.006013 2.29853 3.67197 11.02415 0.006561 -0.003332 0.001763 1.22177 0.99196 10.88827 -0.007212 -0.009185 -0.008299 4.70651 4.41972 5.13418 -0.006313 0.005907 -0.001096 8.17868 7.43686 4.90383 -0.007210 -0.001698 -0.000188 2.01892 8.07587 9.18935 -0.005765 -0.004697 -0.001687 5.91443 10.59907 9.39372 -0.001077 0.000459 -0.002948 6.23064 1.45496 3.15135 -0.000614 -0.002053 -0.016996 10.53875 5.67861 9.06448 -0.001502 -0.001553 0.001693 13.03435 4.88684 5.25342 -0.001314 0.001590 -0.013179 8.77456 10.88165 6.96828 -0.002569 0.001849 0.011855 10.23309 9.66969 2.75165 -0.002480 0.002008 0.006418 1.36583 9.90415 11.98584 -0.000982 -0.008302 0.001678 1.03902 5.27304 0.50402 0.000994 0.008771 0.001785 5.22474 10.37317 2.43501 -0.001557 0.003485 0.012154 5.39704 11.63383 4.57080 -0.000020 0.002322 -0.000119 2.21205 9.24538 6.22212 0.002398 0.006977 -0.008907 2.05115 7.97487 4.08985 0.000641 0.007656 0.000130 6.51158 11.58427 6.74135 -0.002647 0.001880 -0.001806 7.52995 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0.000158 8.92713 4.07606 1.16957 0.003858 -0.003708 -0.004451 7.02088 5.24795 2.23963 0.000879 -0.000669 -0.009359 8.50816 4.14020 6.11956 0.000859 0.001179 -0.015454 10.40132 2.91301 5.04148 0.004082 -0.000152 -0.002670 7.24908 9.09996 7.24008 -0.006999 -0.003615 -0.002732 3.14086 6.13680 7.18652 -0.002063 0.003438 -0.000904 1.10572 10.12776 9.31587 -0.007735 -0.003148 -0.001259 13.41496 12.12209 9.97348 -0.008158 -0.000135 -0.003733 3.58134 0.30471 11.57460 -0.004344 -0.005004 -0.002683 4.74713 11.65737 11.05605 -0.008975 0.002520 0.001479 13.26324 3.36611 11.25986 0.012823 -0.009702 -0.024114 11.52024 3.44038 9.48495 0.010535 -0.003917 0.004861 1.16922 4.99594 6.94548 -0.007983 -0.014194 0.015130 2.92084 4.36763 8.57561 -0.010561 -0.005865 -0.003333 11.81142 7.27246 3.75848 -0.004992 0.002392 -0.003304 9.74403 8.43134 8.26142 -0.002188 0.000351 -0.004802 7.79690 10.64153 2.47467 0.003531 0.005473 0.005858 6.38912 12.54283 1.74040 0.004533 0.000917 0.005952 7.86316 1.43326 5.02351 0.005102 -0.003400 0.001902 9.28272 12.99413 5.76629 -0.002269 -0.007314 -0.007042 4.04151 2.72701 3.06479 0.001976 0.001054 -0.011110 2.84139 3.46341 0.99884 -0.003893 -0.000160 -0.000308 5.84340 1.51908 12.12341 -0.004483 -0.004980 0.013396 7.06052 0.85075 0.61756 0.001367 -0.001122 0.000088 11.30269 6.61123 10.40924 -0.000287 -0.006222 -0.005172 3.72977 2.85981 12.29376 -0.001493 -0.004558 0.007555 ----------------------------------------------------------------------------------- total drift: -0.009958 -0.020208 0.055108 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6332934844 eV energy without entropy= -1428.6814627825 energy(sigma->0) = -1428.64934992 d Force = 0.4922536E-04[ 0.545E-04, 0.439E-04] d Energy = 0.6114817E-04-0.119E-04 d Force =-0.1226413E+00[-0.123E+00,-0.123E+00] d Ewald =-0.1226416E+00 0.275E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5922629E-05 (-0.5142775E-02) number of electron 692.0000037 magnetization augmentation part 29.5100586 magnetization free energy = -0.142863328918E+04 energy without entropy= -0.142868136286E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.8191512E-04 (-0.1046183E-03) number of electron 692.0000037 magnetization augmentation part 29.5101864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9886 0.9886 free energy = -0.142863337109E+04 energy without entropy= -0.142868145123E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 3) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.6447975E-05 (-0.2387578E-05) number of electron 692.0000037 magnetization augmentation part 29.5101864 magnetization free energy = -0.142863336464E+04 energy without entropy= -0.142868143151E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1552 2 -55.2481 3 -55.2661 4 -57.1730 5 -55.1136 6 -55.3178 7 -55.3332 8 -55.2172 9 -57.2571 10 -57.2782 11 -55.3708 12 -54.4531 13 -54.3343 14 -55.8839 15 -54.3871 16 -54.5034 17 -55.6901 18 -54.2672 19 -54.3685 20 -55.4069 21 -54.4227 22 -54.2601 23 -57.4286 24 -55.5377 25 -55.5329 26 -57.4694 27 -55.4364 28 -55.5421 29 -55.5087 30 -55.3568 31 -57.4036 32 -57.4488 33 -55.3193 34 -54.1306 35 -54.0800 36 -55.4443 37 -53.8914 38 -54.1509 39 -55.5832 40 -54.1509 41 -54.3212 42 -55.2673 43 -54.2809 44 -54.1401 45 -57.3196 46 -55.3465 47 -55.4259 48 -57.3107 49 -55.2926 50 -55.4973 51 -55.2676 52 -55.2134 53 -56.9548 54 -57.5110 55 -55.3802 56 -54.2123 57 -54.3031 58 -55.7111 59 -54.1844 60 -54.2823 61 -55.9919 62 -54.4006 63 -54.5710 64 -55.4117 65 -54.6725 66 -54.5144 67 -57.2307 68 -55.4017 69 -55.4007 70 -57.2910 71 -55.2416 72 -55.3429 73 -55.3940 74 -55.3233 75 -57.3324 76 -57.1745 77 -55.3182 78 -54.1838 79 -54.2390 80 -55.7618 81 -54.1490 82 -54.1966 83 -56.4671 84 -55.0544 85 -55.0427 86 -56.0589 87 -55.1941 88 -54.6337 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1160.26717 Hartree 6021.39521 9693.50868 6583.68599 -292.35960 1164.16487 230.58648 E(xc) -2772.75494 -2774.48719 -2771.89843 1.05709 5.79335 4.97435 Local -10835.97632-18534.24385-12408.85945 475.18125 -3365.38881 -1309.56334 n-local -1259.67649 -1258.76628 -1258.23256 -8.26223 0.22394 -5.28033 augment 137.11226 139.33197 140.84453 -0.37908 2.26456 0.20711 Kinetic 11614.35573 11704.83355 11657.86824 -18.45551 -81.31627 -76.79333 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9618883 -16.0803447 -18.8048245 2.0235867 -1.3672043 4.3981120 in kB -13.0188270 -10.4873459 -12.2642084 1.3197512 -0.8916690 2.8683789 external PRESSURE = -11.9234604 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 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3.72919 2.85963 12.29400 0.003895 -0.007369 0.014273 ----------------------------------------------------------------------------------- total drift: -0.013684 -0.016495 0.049947 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6333646433 eV energy without entropy= -1428.6814315108 energy(sigma->0) = -1428.64938693 d Force = 0.7427399E-04[ 0.395E-04, 0.109E-03] d Energy = 0.7115890E-04 0.312E-05 d Force =-0.2451065E+00[-0.245E+00,-0.245E+00] d Ewald =-0.2451066E+00 0.641E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1395265E-03 (-0.2992607E-01) number of electron 692.0000033 magnetization augmentation part 29.5104014 magnetization free energy = -0.142863351062E+04 energy without entropy= -0.142868159608E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 2) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.4857147E-03 (-0.6104165E-03) number of electron 692.0000033 magnetization augmentation part 29.5105879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9855 0.9855 free energy = -0.142863399633E+04 energy without entropy= -0.142868211276E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.3424245E-04 (-0.1470749E-04) number of electron 692.0000033 magnetization augmentation part 29.5105606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5172 0.9767 2.0578 free energy = -0.142863396209E+04 energy without entropy= -0.142868211219E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.3323439E-06 (-0.7336994E-05) number of electron 692.0000033 magnetization augmentation part 29.5105606 magnetization free energy = -0.142863396242E+04 energy 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because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3821.19912 117.35289 -2855.80192 -153.99289 2272.44341 1161.84898 Hartree 6021.00258 9693.45059 6584.80130 -292.05519 1164.01190 231.39869 E(xc) -2772.76984 -2774.50182 -2771.90490 1.05895 5.79224 4.97805 Local -10834.65405-18533.69164-12412.04989 474.20597 -3364.82942 -1311.84432 n-local -1259.67594 -1258.78384 -1258.28366 -8.26177 0.22496 -5.28643 augment 137.10944 139.33511 140.84326 -0.38114 2.26527 0.20420 Kinetic 11614.38174 11704.97285 11657.88650 -18.52996 -81.27048 -76.88250 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9907992 -16.0514756 -18.6949212 2.0439817 -1.3621261 4.4166686 in kB -13.0376823 -10.4685179 -12.1925312 1.3330524 -0.8883570 2.8804812 external PRESSURE = -11.8995771 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.501E+02 -.128E+02 -.777E+02 0.536E+02 0.139E+02 0.800E+02 -.350E+01 -.115E+01 -.230E+01 0.508E-04 -.182E-02 0.753E-03 -.573E+02 0.712E+02 -.964E+02 0.577E+02 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-0.011539 0.003044 0.002811 9.76994 3.39575 3.03954 -0.012051 0.002750 0.010349 8.80969 4.03710 2.24870 -0.005141 0.004443 0.005146 7.74670 4.71476 2.85364 -0.003500 0.005334 0.009967 7.63216 4.75552 4.24181 0.012207 -0.012903 -0.001122 8.58673 4.09633 5.02964 0.004239 -0.003467 0.005892 9.64377 3.41621 4.43751 -0.007140 0.007566 -0.006261 5.40238 5.37009 5.42272 0.003260 -0.006142 -0.011192 5.12523 6.50899 6.37195 -0.004074 0.006275 0.002122 6.23297 7.36532 6.36321 0.002110 -0.003382 -0.006216 7.17955 6.87804 5.33719 -0.009808 -0.004932 -0.003969 6.37585 8.44684 7.22905 -0.005520 -0.008852 -0.006293 5.30498 8.65252 8.08665 0.001581 -0.004328 -0.002339 4.15350 7.86336 8.04917 -0.008008 -0.001328 0.004788 4.03201 6.75860 7.20260 -0.002099 0.003313 -0.000959 3.15264 8.48244 8.96620 -0.002521 -0.012392 -0.002554 5.10525 9.75261 9.05900 -0.004906 0.005714 0.005221 3.04483 10.77165 10.04154 0.001665 0.003023 0.008918 1.68060 10.92708 9.77381 0.000756 0.003362 0.001791 1.01323 12.09575 10.13147 -0.005090 0.004445 0.001666 1.71903 13.17308 10.67490 0.007163 -0.002364 0.003923 3.04963 12.97395 11.05809 0.003476 0.006589 0.002614 3.70548 11.77770 10.76798 0.001630 0.001539 0.004548 1.51527 3.61622 10.06906 0.000731 0.007875 -0.035286 0.10875 3.06021 10.24563 -0.012161 -0.006620 0.012534 12.57682 3.59565 9.26927 -0.003113 0.005210 -0.011221 12.96752 4.30299 8.18331 0.007141 -0.003539 0.001356 0.90366 4.51599 7.88788 0.013113 -0.003788 0.001914 1.86860 4.15963 8.76612 -0.024904 -0.002243 -0.006123 11.08476 5.87760 7.98108 -0.002665 0.002548 0.003405 10.87323 6.99876 7.06062 -0.002427 0.002220 0.001756 11.51090 6.70621 5.84620 -0.003234 0.002504 0.003822 12.29346 5.45893 6.03385 0.004788 -0.007214 -0.005831 11.38211 7.52718 4.72871 -0.003763 0.006884 -0.002517 10.62615 8.67583 4.94171 0.001820 -0.004548 -0.004280 10.10738 9.01357 6.19357 0.001015 0.001244 -0.005895 10.19035 8.18232 7.29854 -0.000145 0.003332 -0.003199 9.32905 10.26065 6.06506 -0.002052 -0.003440 0.001487 10.09110 9.65561 3.95988 -0.000655 -0.000457 0.001344 8.61121 11.68876 4.17765 -0.005483 0.017043 -0.001913 7.82280 11.58067 3.02760 -0.004063 -0.007507 -0.004645 7.03917 12.65671 2.60766 0.001937 -0.008661 0.002918 7.04578 0.37509 3.35162 0.005721 -0.001814 0.005152 7.87701 0.49557 4.47164 -0.010270 -0.005355 -0.009705 8.65955 12.90094 4.87969 -0.001503 0.007219 -0.000126 5.59521 1.73320 1.95406 0.000413 -0.006383 -0.010111 4.41238 2.46886 2.07174 0.006245 0.006095 -0.004023 3.75484 2.87404 0.91290 0.018663 -0.009309 0.008693 4.25896 2.54005 13.19012 -0.016026 0.003463 -0.012576 5.43887 1.80150 13.09650 -0.019596 0.010649 0.002618 6.12623 1.40396 0.70458 0.006759 0.002821 0.002769 12.08266 6.86554 11.02473 -0.002993 -0.002597 0.003110 3.38437 8.50880 1.86743 -0.000842 -0.000180 0.007781 6.19300 2.15252 8.89875 0.000797 0.001166 0.003019 8.42367 7.45451 12.39968 0.000966 0.003350 -0.001393 13.38310 13.01850 4.43411 0.003232 0.003909 -0.004757 12.27139 1.05666 10.94123 0.004272 0.000439 0.011118 6.71168 5.62806 4.91166 -0.008938 0.006989 -0.002677 3.75047 9.65230 9.50043 0.003863 -0.001944 -0.000495 12.04587 5.03637 7.38463 -0.000847 -0.005891 0.003244 9.30077 10.56867 4.70093 -0.003156 0.000349 0.004829 3.79796 11.11456 6.74980 -0.004632 -0.008185 -0.006548 12.19940 4.85275 12.18856 -0.000182 0.000416 0.000826 12.54860 8.96580 10.14260 -0.000107 0.000695 -0.000712 3.07488 6.26578 2.49242 -0.001980 0.003251 -0.003181 3.32846 10.49602 0.61531 0.000796 0.001943 -0.003692 12.28138 11.47785 12.73991 0.004972 0.007254 0.010365 7.72823 1.04051 10.28730 0.000547 -0.000183 0.002902 4.83223 3.83441 8.00872 0.001238 -0.000093 -0.004034 9.76613 5.75460 13.33635 -0.001265 -0.003107 0.004313 6.53678 8.44470 11.39455 -0.005367 -0.000561 0.003952 10.91683 2.78522 2.58330 0.000150 -0.005152 -0.016995 11.92897 11.29623 5.08161 0.000510 0.003516 0.000137 1.51664 1.25782 4.62622 -0.002805 -0.005471 -0.000955 10.33714 13.31996 10.34682 0.000723 0.000945 -0.005174 2.29987 3.67010 11.02211 0.018184 -0.000655 0.028074 1.22124 0.99109 10.88832 -0.008960 -0.003001 -0.004426 4.70563 4.41965 5.13338 -0.006287 0.003646 0.001969 8.17821 7.43617 4.90374 -0.001746 0.004930 0.000718 2.01815 8.07510 9.18888 0.005169 -0.000048 -0.002986 5.91353 10.59912 9.39248 -0.003043 -0.005097 -0.000327 6.23162 1.45566 3.15098 0.012941 -0.015409 0.001717 10.53888 5.67873 9.06510 -0.001360 -0.006189 0.006625 13.03340 4.88648 5.25306 -0.006612 0.004100 0.001009 8.77474 10.88141 6.96900 0.002901 -0.001365 -0.001938 10.23241 9.66955 2.75195 0.000652 0.002341 -0.001359 1.36623 9.90340 11.98590 -0.000719 0.003175 -0.003266 1.03912 5.27354 0.50521 0.000204 -0.003893 0.008015 5.22486 10.37356 2.43564 -0.001320 0.002750 0.010600 5.39772 11.63423 4.57141 0.001910 0.004929 -0.000602 2.21154 9.24667 6.22227 -0.005235 0.004307 0.001019 2.05012 7.97609 4.09025 -0.001188 0.004397 -0.000382 6.51168 11.58470 6.74184 -0.004460 0.003883 -0.000447 7.53059 0.09945 7.77025 -0.003178 -0.004662 -0.002662 3.61836 1.73122 8.55828 0.001659 -0.002353 0.000316 2.59235 13.16142 7.53617 0.002580 0.002013 -0.001843 5.41623 6.21452 9.69908 -0.001795 0.004975 -0.007460 8.91340 3.29887 11.95102 0.003335 -0.000319 0.005954 10.26551 7.71094 0.79031 0.003762 0.014959 -0.006059 12.01316 9.44235 0.89115 0.001110 0.008381 -0.001653 10.20955 11.48017 11.09238 0.009648 0.001668 0.001053 8.47286 9.73591 10.95496 0.011272 0.002662 0.001300 1.26396 11.84097 0.15188 0.009200 -0.002495 0.004098 1.81505 12.53182 2.47727 0.007446 0.000687 -0.000670 11.07762 13.07925 3.27420 0.000670 -0.000932 -0.004911 10.52963 12.29013 0.99718 -0.002011 -0.000314 -0.001013 1.48395 1.81592 7.65584 0.003281 0.003366 -0.001258 10.90809 12.23568 7.74213 -0.005878 -0.002539 -0.005717 9.79441 1.12163 11.97255 0.000376 -0.000289 0.009951 9.14466 1.90532 0.67425 -0.010264 0.001394 0.001742 13.26796 2.67695 1.62184 0.001082 -0.003286 -0.008620 0.47410 1.84466 12.93414 -0.004068 -0.002851 0.001066 8.92651 4.07581 1.16921 0.004569 -0.003893 -0.005578 7.01952 5.24749 2.23854 0.009285 -0.007017 -0.003795 8.50734 4.14096 6.11893 0.001573 0.000190 -0.023273 10.40102 2.91392 5.04138 0.002974 0.000621 -0.004259 7.24829 9.09959 7.23935 0.001590 0.001872 -0.003081 3.14011 6.13643 7.18630 -0.008091 0.000042 -0.000955 1.10501 10.12733 9.31550 -0.009560 -0.005327 -0.002440 13.41427 12.12144 9.97361 -0.009795 0.000190 -0.004406 3.58065 0.30359 11.57440 -0.002567 -0.001662 -0.001013 4.74627 11.65643 11.05543 -0.001385 0.002922 0.004034 13.26475 3.36552 11.25950 0.006300 -0.004110 -0.007723 11.52091 3.44061 9.48602 -0.002660 -0.006251 0.007766 1.16844 4.99458 6.94465 -0.000610 -0.005365 0.000766 2.92063 4.36588 8.57361 0.007719 -0.004538 -0.003382 11.81072 7.27209 3.75922 -0.001334 -0.000735 -0.009646 9.74416 8.43132 8.26131 -0.008096 0.002615 0.010522 7.79672 10.64121 2.47535 0.004504 0.009574 0.008167 6.38968 12.54304 1.74058 0.008978 0.001745 0.012785 7.86384 1.43337 5.02355 0.005762 -0.005478 0.001758 9.28244 12.99388 5.76705 0.002087 -0.006315 -0.002794 4.04296 2.72807 3.06515 0.000599 0.001609 -0.003590 2.84108 3.46389 1.00025 -0.004704 0.001166 0.001130 5.84140 1.51777 12.12356 -0.002854 -0.005492 0.011478 7.06025 0.85029 0.61697 -0.004212 0.001668 0.002128 11.30333 6.61032 10.40965 -0.002328 -0.007250 -0.006447 3.72790 2.85908 12.29477 0.006253 -0.007592 0.016876 ----------------------------------------------------------------------------------- total drift: -0.000960 -0.016297 0.073365 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6339624224 eV energy without entropy= -1428.6820789335 energy(sigma->0) = -1428.65000126 d Force = 0.5382553E-03[ 0.278E-03, 0.799E-03] d Energy = 0.5977790E-03-0.595E-04 d Force =-0.6827162E+00[-0.682E+00,-0.684E+00] d Ewald =-0.6827168E+00 0.694E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000598 1 .order -0.000538 -0.000799 -0.000278 (g-gl).g = 0.210E-02 g.g = 0.225E-02 gl.gl = 0.243E-02 g(Force) = 0.225E-02 g(Stress)= 0.000E+00 ortho = 0.337E-03 gamma = 0.86531 trial = 0.31397 opt step = 0.40305 (harmonic = 0.48148) maximal distance =0.00221391 next E = -1428.634003 (d E = -0.00064) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5713446E-04 (-0.2456005E-02) number of electron 692.0000031 magnetization augmentation part 29.5105783 magnetization free energy = -0.142863401922E+04 energy without entropy= -0.142868218862E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.4261445E-04 (-0.5199900E-04) number of electron 692.0000031 magnetization augmentation part 29.5106307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9754 0.9754 free energy = -0.142863406184E+04 energy without entropy= -0.142868222851E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 3) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.2541899E-05 (-0.1070616E-05) number of electron 692.0000031 magnetization augmentation part 29.5106307 magnetization free energy = -0.142863405930E+04 energy without entropy= -0.142868224823E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1545 2 -55.2482 3 -55.2663 4 -57.1742 5 -55.1135 6 -55.3177 7 -55.3332 8 -55.2171 9 -57.2573 10 -57.2790 11 -55.3706 12 -54.4532 13 -54.3345 14 -55.8849 15 -54.3866 16 -54.5034 17 -55.6902 18 -54.2676 19 -54.3689 20 -55.4070 21 -54.4228 22 -54.2602 23 -57.4283 24 -55.5374 25 -55.5327 26 -57.4692 27 -55.4358 28 -55.5415 29 -55.5087 30 -55.3563 31 -57.4036 32 -57.4482 33 -55.3193 34 -54.1306 35 -54.0804 36 -55.4447 37 -53.8918 38 -54.1508 39 -55.5841 40 -54.1514 41 -54.3222 42 -55.2679 43 -54.2818 44 -54.1405 45 -57.3203 46 -55.3459 47 -55.4249 48 -57.3104 49 -55.2917 50 -55.4962 51 -55.2668 52 -55.2125 53 -56.9544 54 -57.5112 55 -55.3801 56 -54.2125 57 -54.3030 58 -55.7109 59 -54.1843 60 -54.2830 61 -55.9907 62 -54.4001 63 -54.5709 64 -55.4112 65 -54.6721 66 -54.5141 67 -57.2300 68 -55.4010 69 -55.4001 70 -57.2899 71 -55.2412 72 -55.3428 73 -55.3936 74 -55.3226 75 -57.3314 76 -57.1743 77 -55.3172 78 -54.1830 79 -54.2384 80 -55.7616 81 -54.1484 82 -54.1959 83 -56.4678 84 -55.0544 85 -55.0419 86 -56.0594 87 -55.1945 88 -54.6341 89 -57.8857 90 -55.6132 91 -55.6196 92 -57.7338 93 -55.4260 94 -55.4553 95 -55.4369 96 -55.4147 97 -57.3615 98 -57.3074 99 -55.4599 100 -54.5545 101 -54.4407 102 -55.8774 103 -54.3241 104 -54.5306 105 -55.4739 106 -53.8019 107 -53.8650 108 -53.6590 109 -53.9874 110 -54.0603 111 -70.2764 112 -70.6362 113 -70.9084 114 -70.8751 115 -70.7005 116 -70.5768 117 -70.6066 118 -70.7013 119 -71.2060 120 -70.8102 121 -77.2745 122 -75.8447 123 -75.8183 124 -75.9585 125 -76.0149 126 -76.8719 127 -76.1033 128 -76.1897 129 -76.1430 130 -76.1518 131 -77.3048 132 -76.0995 133 -75.9459 134 -75.5357 135 -75.7696 136 -77.1986 137 -75.8605 138 -76.0251 139 -76.0139 140 -75.8838 141 -77.1469 142 -76.7059 143 -76.4570 144 -76.0755 145 -75.9985 146 -37.9667 147 -38.1306 148 -37.6347 149 -37.6451 150 -37.7706 151 -37.7812 152 -37.4799 153 -37.5226 154 -37.7639 155 -37.6612 156 -38.4127 157 -38.2224 158 -37.2831 159 -37.4108 160 -36.9739 161 -37.2903 162 -37.3403 163 -37.4361 164 -37.5843 165 -37.4510 166 -38.3006 167 -38.1310 168 -37.2444 169 -37.7295 170 -37.4163 171 -37.4456 172 -37.6392 173 -37.7287 174 -38.0314 175 -37.8636 176 -38.1855 177 -38.2723 178 -37.2815 179 -37.6896 180 -37.3831 181 -37.2093 182 -37.8931 183 -38.1212 184 -38.1984 185 -37.7556 186 -38.3405 187 -38.3766 188 -37.7071 189 -37.7500 190 -37.6048 191 -37.8204 192 -36.8935 193 -37.0631 194 -37.3342 195 -37.5833 196 -39.8482 197 -36.8046 E-fermi : -0.4004 XC(G=0): -7.3462 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9998 2.00000 2 -22.6786 2.00000 3 -22.6695 2.00000 4 -22.6273 2.00000 5 -22.6124 2.00000 6 -22.5751 2.00000 7 -22.5679 2.00000 8 -22.5411 2.00000 9 -22.4739 2.00000 10 -22.4479 2.00000 11 -22.4113 2.00000 12 -22.4034 2.00000 13 -22.3511 2.00000 14 -22.2887 2.00000 15 -22.2282 2.00000 16 -22.1027 2.00000 17 -22.0840 2.00000 18 -21.9859 2.00000 19 -21.9341 2.00000 20 -21.9069 2.00000 21 -21.8798 2.00000 22 -21.8663 2.00000 23 -21.7987 2.00000 24 -21.7423 2.00000 25 -21.5106 2.00000 26 -20.2905 2.00000 27 -19.9555 2.00000 28 -19.8892 2.00000 29 -19.8804 2.00000 30 -19.7765 2.00000 31 -19.7444 2.00000 32 -19.7363 2.00000 33 -19.6997 2.00000 34 -19.6558 2.00000 35 -19.3887 2.00000 36 -18.1728 2.00000 37 -18.1055 2.00000 38 -17.9788 2.00000 39 -17.9357 2.00000 40 -17.7599 2.00000 41 -17.2884 2.00000 42 -17.1339 2.00000 43 -17.1184 2.00000 44 -16.9785 2.00000 45 -16.9072 2.00000 46 -16.8496 2.00000 47 -16.7682 2.00000 48 -16.6889 2.00000 49 -16.5918 2.00000 50 -16.4057 2.00000 51 -16.0276 2.00000 52 -15.9573 2.00000 53 -15.8627 2.00000 54 -15.7557 2.00000 55 -15.6298 2.00000 56 -15.3682 2.00000 57 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3821.47367 117.18917 -2855.17025 -153.77537 2272.31671 1162.29736 Hartree 6020.93499 9693.39768 6585.06563 -291.98044 1163.92585 231.66838 E(xc) -2772.77307 -2774.50500 -2771.90562 1.05940 5.79189 4.97916 Local -10834.31807-18533.48890-12412.89911 473.93466 -3364.61979 -1312.53648 n-local -1259.68416 -1258.79212 -1258.30379 -8.26750 0.22521 -5.28748 augment 137.11043 139.33692 140.84453 -0.38137 2.26526 0.20327 Kinetic 11614.40760 11705.01145 11657.89553 -18.54190 -81.26052 -76.90899 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9815712 -16.0364214 -18.6586882 2.0474758 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0.005921 -0.007375 0.000854 9.28239 12.99382 5.76719 0.002978 -0.005940 -0.001636 4.04325 2.72828 3.06521 0.000786 0.001742 -0.002304 2.84101 3.46399 1.00053 -0.003928 0.000970 0.001720 5.84099 1.51750 12.12361 -0.002277 -0.006105 0.010378 7.06020 0.85020 0.61685 -0.005669 0.002299 0.002817 11.30345 6.61013 10.40972 -0.002463 -0.007670 -0.006148 3.72753 2.85892 12.29499 0.006804 -0.007854 0.018045 ----------------------------------------------------------------------------------- total drift: -0.010348 -0.019624 0.049848 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6340592971 eV energy without entropy= -1428.6822482292 energy(sigma->0) = -1428.65012227 d Force = 0.8123756E-04[ 0.836E-04, 0.788E-04] d Energy = 0.9687467E-04-0.156E-04 d Force =-0.1933973E+00[-0.193E+00,-0.193E+00] d Ewald =-0.1933974E+00 0.795E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4621688E-04 (-0.9621630E-02) number of electron 692.0000029 magnetization augmentation part 29.5107391 magnetization free energy = -0.142863401562E+04 energy without entropy= -0.142868222602E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1549433E-03 (-0.1953357E-03) number of electron 692.0000029 magnetization augmentation part 29.5108485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9977 0.9977 free energy = -0.142863417057E+04 energy without entropy= -0.142868242752E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 3) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) : 0.1081306E-04 (-0.4618514E-05) number of electron 692.0000029 magnetization augmentation part 29.5108334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5416 0.9761 2.1071 free energy = -0.142863415975E+04 energy without entropy= -0.142868243430E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2794113E-06 (-0.2413872E-05) number of electron 692.0000029 magnetization augmentation part 29.5108334 magnetization free energy = -0.142863416003E+04 energy without entropy= -0.142868244389E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1541 2 -55.2480 3 -55.2663 4 -57.1754 5 -55.1133 6 -55.3175 7 -55.3332 8 -55.2166 9 -57.2569 10 -57.2789 11 -55.3702 12 -54.4531 13 -54.3343 14 -55.8849 15 -54.3861 16 -54.5033 17 -55.6897 18 -54.2673 19 -54.3688 20 -55.4066 21 -54.4224 22 -54.2600 23 -57.4282 24 -55.5370 25 -55.5324 26 -57.4691 27 -55.4355 28 -55.5412 29 -55.5088 30 -55.3558 31 -57.4037 32 -57.4477 33 -55.3199 34 -54.1310 35 -54.0811 36 -55.4455 37 -53.8923 38 -54.1510 39 -55.5850 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-76.95807 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0007197 -16.0273438 -18.5897370 2.0595864 -1.3531586 4.4251499 in kB -13.0441522 -10.4527795 -12.1239317 1.3432296 -0.8825086 2.8860126 external PRESSURE = -11.8736211 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.61898 5.97715 11.94684 0.008218 -0.014728 0.012749 0.30630 6.68256 12.55345 0.003388 -0.008878 0.005254 0.39734 7.95338 11.96764 0.004821 0.010793 -0.002398 12.79280 8.06238 10.93042 0.002208 0.007069 0.000032 1.31944 8.89926 12.40225 -0.002519 -0.015162 0.001829 2.12329 8.49119 13.46056 -0.000442 -0.002767 -0.000373 2.04205 7.21285 0.49358 -0.002052 -0.003052 -0.005080 1.13846 6.25668 0.04551 0.000452 0.015429 -0.004480 2.88246 7.19064 1.71799 -0.002375 -0.003224 -0.003093 3.01445 9.32584 0.76384 -0.002708 -0.012497 -0.001330 3.64557 9.09246 3.13842 0.001287 0.005867 0.013850 4.58793 10.11012 3.27787 -0.013133 -0.004684 0.009045 4.68089 10.82162 4.47595 -0.015813 -0.019376 0.004570 3.82603 10.49298 5.52697 0.005513 -0.005360 -0.021074 2.88724 9.46117 5.39447 0.022706 0.011644 -0.016633 2.79658 8.76185 4.20455 0.016446 0.022873 0.011466 4.47900 12.28795 7.05416 0.005314 0.011443 0.002420 5.86722 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7.74178 -0.013402 -0.008509 -0.005624 9.79403 1.12206 11.97239 0.005235 0.002197 0.014528 9.14444 1.90571 0.67392 -0.015172 0.001773 0.004567 13.26789 2.67670 1.62147 0.004628 -0.000706 -0.002344 0.47396 1.84452 12.93403 -0.005196 -0.002479 0.002272 8.92616 4.07564 1.16896 0.004615 -0.003975 -0.003546 7.01872 5.24721 2.23785 0.014930 -0.011396 0.001081 8.50686 4.14142 6.11848 0.001900 -0.000329 -0.025533 10.40086 2.91446 5.04131 0.000770 0.002282 -0.006734 7.24779 9.09936 7.23890 0.008420 0.006351 -0.003462 3.13965 6.13623 7.18616 -0.012353 -0.002201 -0.000906 1.10456 10.12706 9.31528 -0.009452 -0.005329 -0.002288 13.41383 12.12106 9.97367 -0.009516 0.000449 -0.004420 3.58022 0.30290 11.57427 -0.000356 0.002065 0.001142 4.74572 11.65589 11.05506 0.005731 0.002798 0.006397 13.26570 3.36513 11.25917 0.000431 0.001698 0.009129 11.52134 3.44074 9.48668 -0.013338 -0.007847 0.009875 1.16794 4.99372 6.94423 0.006993 0.003432 -0.014982 2.92049 4.36482 8.57240 0.018353 -0.004361 -0.002963 11.81030 7.27188 3.75964 0.000899 -0.002750 -0.013113 9.74423 8.43131 8.26124 -0.012234 0.004576 0.021029 7.79663 10.64106 2.47579 0.005129 0.008541 0.008035 6.39003 12.54317 1.74072 0.012170 0.002723 0.017771 7.86427 1.43343 5.02359 0.005934 -0.010749 -0.000978 9.28228 12.99371 5.76747 0.005025 -0.005142 0.000703 4.04382 2.72870 3.06533 0.000388 0.001954 0.000670 2.84087 3.46419 1.00109 -0.002704 0.000534 0.002545 5.84018 1.51697 12.12371 -0.001040 -0.006544 0.008220 7.06009 0.85001 0.61662 -0.008246 0.003735 0.003731 11.30370 6.60975 10.40986 -0.002889 -0.008238 -0.006211 3.72680 2.85861 12.29543 0.008219 -0.007995 0.019503 ----------------------------------------------------------------------------------- total drift: -0.005992 -0.020215 0.063453 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6341600317 eV energy without entropy= -1428.6824438924 energy(sigma->0) = -1428.65025465 d Force = 0.8384085E-04[ 0.419E-06, 0.167E-03] d Energy = 0.1007347E-03-0.169E-04 d Force =-0.3863670E+00[-0.386E+00,-0.387E+00] d Ewald =-0.3863666E+00-0.449E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4495523E-04 (-0.3200036E-01) number of electron 692.0000026 magnetization augmentation part 29.5109968 magnetization free energy = -0.142863420471E+04 energy without entropy= -0.142868252673E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 2) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.5370529E-03 (-0.6704443E-03) number of electron 692.0000026 magnetization augmentation part 29.5110375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9501 0.9501 free energy = -0.142863474176E+04 energy without entropy= -0.142868303345E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.3750576E-04 (-0.1580707E-04) number of electron 692.0000026 magnetization augmentation part 29.5110199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 0.9565 1.9888 free energy = -0.142863470425E+04 energy without entropy= -0.142868305244E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 4) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1955050E-06 (-0.8365453E-05) number of electron 692.0000026 magnetization augmentation part 29.5110199 magnetization free energy = -0.142863470406E+04 energy without entropy= -0.142868297185E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1536 2 -55.2479 3 -55.2663 4 -57.1757 5 -55.1130 6 -55.3176 7 -55.3330 8 -55.2163 9 -57.2572 10 -57.2790 11 -55.3693 12 -54.4522 13 -54.3336 14 -55.8837 15 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6.23140 7.36522 6.36210 0.007339 -0.008547 -0.009569 7.17822 6.87771 5.33646 -0.000447 0.003636 -0.009169 6.37493 8.44645 7.22795 -0.011386 -0.005326 -0.000636 5.30410 8.65191 8.08563 -0.006245 0.003390 0.006316 4.15245 7.86283 8.04832 -0.003351 0.003109 0.007022 4.03067 6.75823 7.20185 0.000023 0.000787 -0.003872 3.15164 8.48151 8.96544 0.004296 -0.000419 0.002308 5.10420 9.75225 9.05814 -0.010665 -0.003776 -0.002923 3.04377 10.77090 10.04126 0.002330 -0.003093 0.002548 1.67964 10.92645 9.77347 -0.006132 -0.000829 -0.000044 1.01221 12.09504 10.13146 -0.005356 -0.001810 -0.001510 1.71821 13.17209 10.67488 0.001543 -0.003932 0.001129 3.04877 12.97287 11.05785 0.000321 0.002864 0.000926 3.70461 11.77678 10.76751 -0.006301 -0.001069 0.002198 1.51608 3.61433 10.06704 0.022826 0.004565 0.022980 0.10907 3.05955 10.24572 0.011359 -0.011434 -0.026915 12.57705 3.59548 9.26959 0.003310 0.004338 -0.002969 12.96713 4.30276 8.18351 0.034971 -0.008981 -0.001785 0.90412 4.51485 7.88685 -0.046077 -0.011145 0.007489 1.86860 4.15757 8.76443 0.002606 -0.000201 -0.005989 11.08497 5.87726 7.98199 -0.017405 0.009250 0.001642 10.87295 6.99821 7.06136 0.002706 0.006109 0.000658 11.51074 6.70561 5.84702 -0.009273 0.007092 0.001769 12.29291 5.45816 6.03416 -0.010196 0.008935 0.001735 11.38156 7.52652 4.72961 -0.004635 0.009075 -0.008361 10.62565 8.67525 4.94228 0.001983 0.002431 -0.009740 10.10747 9.01340 6.19414 -0.001177 -0.001782 -0.007294 10.19044 8.18202 7.29904 -0.000457 0.003536 -0.005717 9.32916 10.26050 6.06559 -0.004782 -0.007337 0.005968 10.09052 9.65544 3.96025 0.001069 -0.009209 0.002903 8.61118 11.68925 4.17833 0.004786 -0.012423 -0.000399 7.82313 11.58040 3.02825 -0.008872 0.013009 -0.000092 7.03995 12.65680 2.60833 0.000249 -0.012969 -0.006451 7.04696 0.37538 3.35186 -0.004770 -0.004538 -0.008735 7.87771 0.49542 4.47172 -0.003468 0.017357 0.008690 8.66003 12.90113 4.88032 -0.002802 -0.000119 -0.004222 5.59575 1.73319 1.95431 0.009452 -0.004031 -0.010762 4.41361 2.46966 2.07232 -0.000191 0.005942 0.006888 3.75476 2.87450 0.91448 0.004170 0.001034 -0.004845 4.25742 2.53995 13.19129 0.002082 -0.013755 -0.003923 5.43715 1.80056 13.09708 -0.023320 0.015514 0.005320 6.12589 1.40353 0.70475 0.000056 0.002374 -0.012816 12.08322 6.86435 11.02549 0.002426 0.016612 -0.003398 3.38378 8.50941 1.86847 -0.000145 0.005497 -0.000145 6.19349 2.15307 8.89924 0.001348 0.002071 0.008062 8.42450 7.45553 12.39908 0.005783 0.004666 0.001367 13.38333 13.01854 4.43400 0.002796 -0.003366 -0.010504 12.27050 1.05680 10.94056 0.004780 0.004866 0.030820 6.70998 5.62845 4.91021 0.002794 -0.015921 -0.008627 3.74938 9.65165 9.49980 0.006883 -0.006446 -0.002054 12.04524 5.03588 7.38527 0.013406 -0.013901 -0.003051 9.30018 10.56825 4.70147 -0.002901 0.011330 0.007016 3.79822 11.11545 6.75042 -0.000376 0.002199 0.001030 12.20029 4.85179 12.18935 -0.002263 -0.003740 0.002084 12.54899 8.96493 10.14272 0.001047 -0.003282 0.003220 3.07447 6.26685 2.49405 -0.002087 -0.005896 0.004320 3.32949 10.49594 0.61482 -0.001182 -0.002690 0.000316 12.28354 11.47824 12.73965 -0.004450 -0.006686 -0.001896 7.72654 1.04050 10.29017 -0.005599 0.007524 0.000878 4.83398 3.83535 8.00773 0.005411 -0.000340 0.001277 9.76645 5.75607 13.33714 -0.004379 -0.005307 0.000350 6.53864 8.44565 11.39231 -0.007319 0.003462 0.004011 10.91658 2.78572 2.58294 -0.009213 0.001299 -0.012913 11.92855 11.29629 5.08079 0.002493 0.006186 -0.000011 1.51735 1.25710 4.62678 0.000257 -0.002783 -0.004571 10.33589 13.32072 10.34595 -0.003716 -0.000683 -0.001029 2.30206 3.66761 11.02006 -0.014623 -0.003024 -0.017744 1.22032 0.98988 10.88830 -0.005363 0.004354 0.004547 4.70431 4.41963 5.13236 -0.008071 -0.003657 0.000029 8.17758 7.43539 4.90363 -0.008373 0.002204 0.005670 2.01729 8.07409 9.18818 -0.001859 -0.003322 -0.001718 5.91230 10.59910 9.39083 -0.000329 -0.000826 0.003967 6.23323 1.45623 3.15060 0.015044 -0.014942 0.011000 10.53902 5.67874 9.06608 0.001853 -0.007718 0.006079 13.03200 4.88611 5.25265 0.005302 -0.009582 -0.002965 8.77507 10.88103 6.96986 0.002588 0.001826 -0.003008 10.23152 9.66941 2.75226 0.001161 0.001788 0.003707 1.36675 9.90252 11.98589 -0.000596 0.010324 -0.006516 1.03926 5.27405 0.50696 0.000019 -0.012418 0.012685 5.22499 10.37412 2.43668 -0.004192 0.000335 0.011794 5.39865 11.63486 4.57219 -0.002850 -0.000844 -0.002911 2.21072 9.24843 6.22253 -0.007007 0.004053 0.005432 2.04876 7.97776 4.09076 0.004185 0.009070 0.001602 6.51171 11.58535 6.74246 -0.000614 -0.000104 -0.000870 7.53133 0.09948 7.77116 -0.010755 -0.002577 -0.003182 3.61884 1.73171 8.55930 0.002459 -0.000573 -0.000158 2.59309 13.16229 7.53690 -0.001800 0.000861 -0.001175 5.41880 6.21590 9.69708 -0.000389 0.002758 -0.005986 8.91234 3.29942 11.95323 0.003613 -0.001376 0.005979 10.26522 7.71293 0.79082 0.002406 0.009937 -0.003342 12.01326 9.44392 0.89183 -0.003639 0.005718 -0.005594 10.21288 11.47976 11.09043 0.007488 -0.001370 0.001924 8.47576 9.73599 10.95287 0.003443 0.002721 -0.004383 1.26622 11.84075 0.15261 0.002804 -0.000950 0.004364 1.81643 12.53159 2.47760 -0.009120 -0.000701 -0.008252 11.07842 13.07998 3.27319 0.006805 -0.003551 -0.010872 10.53134 12.29113 0.99607 -0.007459 -0.001437 -0.005909 1.48412 1.81444 7.65633 0.005399 0.004966 -0.002063 10.90783 12.23604 7.74128 -0.012543 -0.008154 -0.005726 9.79365 1.12260 11.97240 0.006886 0.003090 0.015593 9.14397 1.90620 0.67359 -0.006385 0.002109 0.004094 13.26788 2.67640 1.62100 0.006142 0.001018 0.002628 0.47371 1.84432 12.93394 -0.009441 -0.001844 0.004322 8.92581 4.07539 1.16861 0.003633 -0.003482 0.000698 7.01798 5.24672 2.23706 0.014070 -0.010835 0.002600 8.50631 4.14196 6.11758 0.001723 -0.000638 -0.012131 10.40068 2.91513 5.04114 -0.003137 0.004983 -0.009985 7.24733 9.09917 7.23833 0.003102 0.001940 -0.003692 3.13893 6.13595 7.18598 -0.010436 -0.001117 -0.001576 1.10389 10.12667 9.31497 -0.005628 -0.000908 0.000288 13.41317 12.12061 9.97369 -0.007276 0.001322 -0.003805 3.57970 0.30212 11.57413 0.003035 0.007403 0.004035 4.74515 11.65528 11.05472 0.007980 0.003074 0.007093 13.26683 3.36469 11.25892 -0.004125 0.006933 0.022083 11.52167 3.44077 9.48759 -0.014479 -0.006355 0.006790 1.16745 4.99274 6.94353 0.009501 0.003596 -0.014068 2.92058 4.36350 8.57094 0.008499 -0.007152 -0.000723 11.80980 7.27159 3.75995 -0.000037 -0.002747 -0.010352 9.74413 8.43136 8.26145 -0.009906 0.003036 0.017601 7.79659 10.64100 2.47643 0.005410 0.002773 0.005021 6.39061 12.54336 1.74113 0.007833 0.001388 0.012354 7.86486 1.43336 5.02362 0.004728 -0.007978 -0.000150 9.28215 12.99342 5.76798 0.006852 -0.003315 0.002628 4.04485 2.72948 3.06556 0.000045 0.002604 0.005791 2.84058 3.46454 1.00212 0.009454 -0.006431 0.003717 5.83874 1.51594 12.12400 -0.003803 -0.004238 0.010924 7.05979 0.84974 0.61625 -0.005471 0.001857 0.002703 11.30411 6.60897 10.41003 -0.000085 -0.007167 -0.003734 3.72562 2.85795 12.29647 0.000601 -0.003132 0.006729 ----------------------------------------------------------------------------------- total drift: -0.003908 -0.018938 0.072912 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6347040592 eV energy without entropy= -1428.6829718543 energy(sigma->0) = -1428.65079332 d Force = 0.4600036E-03[ 0.252E-03, 0.668E-03] d Energy = 0.5440275E-03-0.840E-04 d Force =-0.9622323E+00[-0.961E+00,-0.963E+00] d Ewald =-0.9622317E+00-0.578E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000544 1 .order -0.000460 -0.000668 -0.000252 (g-gl).g = 0.245E-02 g.g = 0.230E-02 gl.gl = 0.225E-02 g(Force) = 0.230E-02 g(Stress)= 0.000E+00 ortho = 0.235E-05 gamma = 1.08949 trial = 0.29021 opt step = 0.36030 (harmonic = 0.46565) maximal distance =0.00230407 next E = -1428.634736 (d E = -0.00058) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4271785E-04 (-0.1882302E-02) number of electron 692.0000025 magnetization augmentation part 29.5110359 magnetization free energy = -0.142863474697E+04 energy without entropy= -0.142868307988E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3248163E-04 (-0.4028648E-04) number of electron 692.0000025 magnetization augmentation part 29.5110311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9669 0.9669 free energy = -0.142863477945E+04 energy without entropy= -0.142868309086E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 3) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.1651228E-05 (-0.9588049E-06) number of electron 692.0000025 magnetization augmentation part 29.5110311 magnetization free energy = -0.142863477780E+04 energy without entropy= -0.142868311143E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1539 2 -55.2481 3 -55.2662 4 -57.1751 5 -55.1128 6 -55.3176 7 -55.3331 8 -55.2166 9 -57.2573 10 -57.2788 11 -55.3694 12 -54.4520 13 -54.3338 14 -55.8838 15 -54.3852 16 -54.5026 17 -55.6894 18 -54.2674 19 -54.3692 20 -55.4069 21 -54.4227 22 -54.2600 23 -57.4277 24 -55.5373 25 -55.5326 26 -57.4690 27 -55.4353 28 -55.5409 29 -55.5088 30 -55.3563 31 -57.4042 32 -57.4473 33 -55.3202 34 -54.1312 35 -54.0815 36 -55.4456 37 -53.8934 38 -54.1518 39 -55.5848 40 -54.1511 41 -54.3226 42 -55.2680 43 -54.2821 44 -54.1401 45 -57.3214 46 -55.3462 47 -55.4250 48 -57.3102 49 -55.2917 50 -55.4964 51 -55.2671 52 -55.2126 53 -56.9556 54 -57.5114 55 -55.3804 56 -54.2127 57 -54.3033 58 -55.7110 59 -54.1841 60 -54.2832 61 -55.9903 62 -54.4009 63 -54.5716 64 -55.4122 65 -54.6724 66 -54.5153 67 -57.2292 68 -55.3996 69 -55.3989 70 -57.2886 71 -55.2403 72 -55.3415 73 -55.3923 74 -55.3212 75 -57.3308 76 -57.1729 77 -55.3157 78 -54.1821 79 -54.2376 80 -55.7608 81 -54.1472 82 -54.1947 83 -56.4682 84 -55.0548 85 -55.0419 86 -56.0604 87 -55.1967 88 -54.6366 89 -57.8862 90 -55.6130 91 -55.6190 92 -57.7358 93 -55.4255 94 -55.4553 95 -55.4362 96 -55.4143 97 -57.3617 98 -57.3077 99 -55.4598 100 -54.5543 101 -54.4404 102 -55.8777 103 -54.3242 104 -54.5310 105 -55.4741 106 -53.8012 107 -53.8652 108 -53.6580 109 -53.9868 110 -54.0600 111 -70.2743 112 -70.6369 113 -70.9075 114 -70.8751 115 -70.7016 116 -70.5772 117 -70.6070 118 -70.6987 119 -71.2071 120 -70.8095 121 -77.2736 122 -75.8438 123 -75.8205 124 -75.9592 125 -76.0143 126 -76.8735 127 -76.1021 128 -76.1893 129 -76.1432 130 -76.1508 131 -77.3028 132 -76.1005 133 -75.9454 134 -75.5371 135 -75.7661 136 -77.1978 137 -75.8600 138 -76.0224 139 -76.0145 140 -75.8828 141 -77.1470 142 -76.7059 143 -76.4615 144 -76.0760 145 -75.9978 146 -37.9672 147 -38.1318 148 -37.6315 149 -37.6421 150 -37.7689 151 -37.7777 152 -37.4819 153 -37.5217 154 -37.7641 155 -37.6627 156 -38.4112 157 -38.2223 158 -37.2856 159 -37.4109 160 -36.9754 161 -37.2944 162 -37.3386 163 -37.4304 164 -37.5814 165 -37.4520 166 -38.3012 167 -38.1319 168 -37.2422 169 -37.7288 170 -37.4196 171 -37.4437 172 -37.6381 173 -37.7285 174 -38.0358 175 -37.8620 176 -38.1844 177 -38.2717 178 -37.2789 179 -37.6887 180 -37.3854 181 -37.2105 182 -37.9021 183 -38.1226 184 -38.2037 185 -37.7544 186 -38.3394 187 -38.3760 188 -37.7109 189 -37.7506 190 -37.6045 191 -37.8240 192 -36.8941 193 -37.0586 194 -37.3312 195 -37.5843 196 -39.8453 197 -36.8079 E-fermi : -0.4010 XC(G=0): -7.3461 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0015 2.00000 2 -22.6798 2.00000 3 -22.6689 2.00000 4 -22.6249 2.00000 5 -22.6089 2.00000 6 -22.5747 2.00000 7 -22.5685 2.00000 8 -22.5409 2.00000 9 -22.4788 2.00000 10 -22.4481 2.00000 11 -22.4116 2.00000 12 -22.4015 2.00000 13 -22.3510 2.00000 14 -22.2905 2.00000 15 -22.2278 2.00000 16 -22.1001 2.00000 17 -22.0833 2.00000 18 -21.9856 2.00000 19 -21.9346 2.00000 20 -21.9072 2.00000 21 -21.8807 2.00000 22 -21.8649 2.00000 23 -21.8005 2.00000 24 -21.7435 2.00000 25 -21.4971 2.00000 26 -20.2933 2.00000 27 -19.9537 2.00000 28 -19.8891 2.00000 29 -19.8796 2.00000 30 -19.7771 2.00000 31 -19.7461 2.00000 32 -19.7370 2.00000 33 -19.6986 2.00000 34 -19.6539 2.00000 35 -19.3857 2.00000 36 -18.1729 2.00000 37 -18.1059 2.00000 38 -17.9786 2.00000 39 -17.9350 2.00000 40 -17.7605 2.00000 41 -17.2895 2.00000 42 -17.1349 2.00000 43 -17.1195 2.00000 44 -16.9803 2.00000 45 -16.9077 2.00000 46 -16.8497 2.00000 47 -16.7686 2.00000 48 -16.6900 2.00000 49 -16.5930 2.00000 50 -16.4062 2.00000 51 -16.0282 2.00000 52 -15.9574 2.00000 53 -15.8620 2.00000 54 -15.7562 2.00000 55 -15.6293 2.00000 56 -15.3698 2.00000 57 -15.2814 2.00000 58 -15.2557 2.00000 59 -15.0734 2.00000 60 -15.0163 2.00000 61 -14.9981 2.00000 62 -14.7884 2.00000 63 -14.7573 2.00000 64 -14.7265 2.00000 65 -14.4260 2.00000 66 -14.3393 2.00000 67 -14.2897 2.00000 68 -14.2273 2.00000 69 -14.1985 2.00000 70 -14.1801 2.00000 71 -14.0926 2.00000 72 -14.0281 2.00000 73 -13.9915 2.00000 74 -13.9751 2.00000 75 -13.9290 2.00000 76 -13.8690 2.00000 77 -13.7146 2.00000 78 -13.6493 2.00000 79 -13.4933 2.00000 80 -13.3863 2.00000 81 -13.0482 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0.050388 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6347778029 eV energy without entropy= -1428.6831114338 energy(sigma->0) = -1428.65088901 d Force = 0.6351476E-04[ 0.662E-04, 0.608E-04] d Energy = 0.7374375E-04-0.102E-04 d Force =-0.2320923E+00[-0.232E+00,-0.232E+00] d Ewald =-0.2320928E+00 0.423E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 101( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2772482E-04 (-0.7404653E-02) number of electron 692.0000023 magnetization augmentation part 29.5111028 magnetization free energy = -0.142863475173E+04 energy without entropy= -0.142868307209E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 101( 2) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1196048E-03 (-0.1515355E-03) number of electron 692.0000023 magnetization augmentation part 29.5111350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9912 0.9912 free energy = -0.142863487133E+04 energy without entropy= -0.142868319673E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 101( 3) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.8125993E-05 (-0.3600120E-05) number of electron 692.0000023 magnetization augmentation part 29.5111350 magnetization free energy = -0.142863486321E+04 energy without entropy= -0.142868320278E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1537 2 -55.2481 3 -55.2662 4 -57.1751 5 -55.1125 6 -55.3177 7 -55.3330 8 -55.2165 9 -57.2575 10 -57.2788 11 -55.3692 12 -54.4517 13 -54.3337 14 -55.8835 15 -54.3850 16 -54.5024 17 -55.6893 18 -54.2675 19 -54.3693 20 -55.4069 21 -54.4228 22 -54.2599 23 -57.4276 24 -55.5373 25 -55.5327 26 -57.4689 27 -55.4352 28 -55.5408 29 -55.5087 30 -55.3564 31 -57.4043 32 -57.4470 33 -55.3205 34 -54.1313 35 -54.0818 36 -55.4457 37 -53.8939 38 -54.1521 39 -55.5849 40 -54.1509 41 -54.3226 42 -55.2678 43 -54.2818 44 -54.1396 45 -57.3217 46 -55.3464 47 -55.4252 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 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.129 -4.360 -0.452 -0.035 -0.312 -0.106 -0.004 -0.069 -4.360 2.234 0.286 0.055 0.238 0.067 0.003 0.045 -0.452 0.286 1.889 -0.198 0.246 0.204 -0.039 0.035 -0.035 0.055 -0.198 1.403 0.210 -0.039 0.119 0.027 -0.312 0.238 0.246 0.210 1.521 0.034 0.028 0.130 -0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3824.73480 115.16052 -2847.83600 -152.67783 2271.79786 1165.61581 Hartree 6019.62553 9692.92577 6588.84715 -291.46307 1163.47303 233.57261 E(xc) -2772.80736 -2774.54026 -2771.91612 1.06260 5.79046 4.98614 Local -10829.98458-18531.22366-12423.47921 472.36821 -3363.60121 -1317.56555 n-local -1259.67624 -1258.82027 -1258.38037 -8.27852 0.21594 -5.28737 augment 137.10185 139.34012 140.83457 -0.38200 2.26750 0.19790 Kinetic 11614.60191 11705.42398 11657.82021 -18.60116 -81.16784 -77.10082 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0593149 -15.9194016 -18.2953804 2.0282139 -1.2242607 4.4187244 in kB -13.0823671 -10.3823813 -11.9319570 1.3227689 -0.7984434 2.8818220 external PRESSURE = -11.7989018 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.61947 5.97622 11.94779 0.016109 0.007467 0.009977 0.30663 6.68206 12.55485 -0.004894 0.008022 -0.013372 0.39791 7.95313 11.96855 -0.016369 -0.015453 -0.009892 12.79334 8.06200 10.93088 -0.000174 -0.017964 0.011446 1.31980 8.89863 12.40256 0.009999 0.005220 0.004447 2.12374 8.49116 13.46103 -0.001790 -0.007297 0.003730 2.04228 7.21310 0.49453 -0.002881 0.000507 -0.001485 1.13867 6.25690 0.04683 0.000560 0.002507 0.002197 2.88198 7.19126 1.71931 0.000192 0.001581 -0.007980 3.01453 9.32592 0.76432 0.008106 0.008022 -0.005629 3.64501 9.09332 3.13899 0.004056 0.007807 0.022419 4.58756 10.11056 3.27882 0.000887 0.002225 -0.006287 4.68110 10.82218 4.47662 -0.003708 -0.004648 0.008726 3.82624 10.49396 5.52756 0.002826 -0.004904 -0.017751 2.88710 9.46262 5.39491 0.010730 0.007429 -0.002064 2.79623 8.76322 4.20531 -0.002637 0.004666 0.001674 4.47954 12.28911 7.05447 -0.001246 -0.002717 0.006956 5.86779 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3.76017 -0.000691 -0.002770 -0.008332 9.74407 8.43139 8.26160 -0.008139 0.001877 0.015202 7.79656 10.64096 2.47689 0.005713 -0.001383 0.002916 6.39104 12.54350 1.74142 0.005095 0.000593 0.008703 7.86529 1.43331 5.02365 0.003790 -0.006313 0.000257 9.28205 12.99322 5.76834 0.008276 -0.002037 0.004248 4.04560 2.73004 3.06572 0.000186 0.003014 0.009111 2.84038 3.46479 1.00287 0.018313 -0.011402 0.004540 5.83769 1.51519 12.12421 -0.005891 -0.002750 0.012962 7.05957 0.84954 0.61599 -0.003950 0.000515 0.002408 11.30440 6.60840 10.41015 0.001680 -0.006620 -0.001877 3.72476 2.85747 12.29723 -0.004331 -0.000144 -0.001380 ----------------------------------------------------------------------------------- total drift: -0.012778 -0.017089 0.047758 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6348632081 eV energy without entropy= -1428.6832027835 energy(sigma->0) = -1428.65097640 d Force = 0.8601406E-04[ 0.396E-04, 0.132E-03] d Energy = 0.8540520E-04 0.609E-06 d Force =-0.4638160E+00[-0.464E+00,-0.464E+00] d Ewald =-0.4638160E+00 0.264E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 102( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1137114E-03 (-0.3252326E-01) number of electron 692.0000020 magnetization augmentation part 29.5114772 magnetization free energy = -0.142863498505E+04 energy without entropy= -0.142868325849E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 102( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.5225686E-03 (-0.6674686E-03) number of electron 692.0000020 magnetization augmentation part 29.5115710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9881 0.9881 free energy = -0.142863550761E+04 energy without entropy= -0.142868374428E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 102( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.3807100E-04 (-0.1665639E-04) number of electron 692.0000020 magnetization augmentation part 29.5114934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4908 0.9692 2.0124 free energy = -0.142863546954E+04 energy without entropy= -0.142868373441E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 102( 4) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1012399E-05 (-0.8111449E-05) number of electron 692.0000020 magnetization augmentation part 29.5114934 magnetization free energy = -0.142863547056E+04 energy without entropy= -0.142868361754E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1543 2 -55.2486 3 -55.2671 4 -57.1753 5 -55.1135 6 -55.3182 7 -55.3334 8 -55.2170 9 -57.2578 10 -57.2793 11 -55.3695 12 -54.4518 13 -54.3337 14 -55.8828 15 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6.36085 0.001125 -0.003487 -0.000773 7.17694 6.87747 5.33559 0.000658 -0.000791 -0.012508 6.37377 8.44595 7.22691 0.001459 0.006398 0.001660 5.30317 8.65143 8.08482 -0.011323 0.003721 0.007904 4.15138 7.86241 8.04769 0.004568 -0.001425 0.000172 4.02944 6.75792 7.20107 -0.006199 0.000325 -0.000116 3.15080 8.48061 8.96479 0.002741 0.003899 0.004924 5.10299 9.75184 9.05728 0.003054 0.001034 -0.004643 3.04286 10.77017 10.04109 -0.003171 -0.010379 -0.006575 1.67862 10.92585 9.77317 -0.006430 -0.006946 -0.001408 1.01114 12.09435 10.13142 -0.003574 -0.008209 -0.004734 1.71752 13.17109 10.67490 -0.010629 0.002562 -0.001504 3.04799 12.97192 11.05766 -0.000249 0.000802 0.001820 3.70366 11.77591 10.76714 0.004765 -0.003096 0.006047 1.51734 3.61271 10.06560 -0.000807 -0.002325 0.015943 0.10960 3.05868 10.24523 0.020443 -0.001902 -0.020063 12.57734 3.59545 9.26978 0.000433 -0.007163 0.012921 12.96757 4.30233 8.18365 -0.001323 -0.008662 -0.003880 0.90354 4.51350 7.88612 -0.019474 -0.001839 -0.012357 1.86858 4.15565 8.76270 0.019855 0.003763 -0.005391 11.08477 5.87718 7.98286 -0.008800 -0.004571 0.001185 10.87274 6.99784 7.06206 0.002815 0.008418 0.003118 11.51037 6.70522 5.84783 -0.009850 0.010132 -0.010194 12.29220 5.45762 6.03444 -0.005698 0.003162 0.002294 11.38093 7.52615 4.73024 0.003113 -0.003542 -0.013415 10.62525 8.67475 4.94258 -0.002955 0.012432 -0.008180 10.10752 9.01320 6.19449 -0.003451 -0.005392 -0.003694 10.19052 8.18182 7.29936 -0.010658 0.010981 0.009676 9.32915 10.26021 6.06626 -0.000643 -0.009687 -0.005610 10.09001 9.65507 3.96070 -0.004038 -0.001682 -0.004880 8.61126 11.68944 4.17892 0.005139 -0.017642 0.001043 7.82324 11.58043 3.02887 -0.001075 0.005257 0.005138 7.04066 12.65662 2.60881 -0.000964 0.003590 -0.002257 7.04795 0.37552 3.35191 -0.001006 -0.009861 -0.005536 7.87822 0.49568 4.47192 0.008020 -0.001233 0.006920 8.66039 12.90127 4.88078 -0.005228 -0.000485 -0.002597 5.59640 1.73310 1.95423 0.014114 0.001440 0.009659 4.41478 2.47049 2.07301 0.001373 0.000272 0.005563 3.75484 2.87492 0.91580 -0.007943 0.007968 -0.005447 4.25602 2.53955 13.19225 -0.003831 -0.010884 0.012831 5.43497 1.80011 13.09775 0.012546 -0.005472 -0.006145 6.12558 1.40319 0.70470 -0.013540 0.006332 -0.019356 12.08379 6.86360 11.02613 0.001917 0.008523 -0.000585 3.38324 8.51010 1.86944 -0.000244 0.005545 0.000111 6.19398 2.15363 8.89988 -0.002312 0.000240 0.004506 8.42540 7.45657 12.39855 0.005949 0.007230 0.002143 13.38361 13.01851 4.43363 -0.000909 -0.006389 0.004487 12.26978 1.05706 10.94069 0.002485 -0.007711 0.000112 6.70843 5.62845 4.90866 0.006426 -0.017458 -0.003621 3.74853 9.65088 9.49916 -0.000438 -0.000696 0.004144 12.04495 5.03511 7.38579 0.008422 -0.000024 -0.009998 9.29956 10.56812 4.70214 0.009229 -0.001246 0.005511 3.79845 11.11631 6.75103 0.004846 0.007278 -0.003316 12.20110 4.85086 12.19012 -0.000882 -0.000129 0.002153 12.54938 8.96404 10.14291 0.003496 -0.005912 0.007889 3.07403 6.26772 2.49567 -0.004839 -0.001550 -0.000595 3.33043 10.49584 0.61436 -0.002560 -0.003369 0.002026 12.28545 11.47847 12.73941 -0.011093 -0.014313 -0.010754 7.72484 1.04064 10.29289 -0.003859 0.002530 0.002169 4.83572 3.83623 8.00680 0.006545 -0.001105 0.002519 9.76664 5.75731 13.33790 -0.004564 -0.005227 -0.000583 6.54021 8.44663 11.39029 -0.003209 0.003213 0.005151 10.91617 2.78621 2.58229 -0.016288 0.009491 0.004293 11.92822 11.29649 5.08003 0.000391 0.002413 -0.000083 1.51802 1.25635 4.62721 0.002646 0.001044 -0.004252 10.33467 13.32143 10.34510 -0.003778 -0.000012 0.000580 2.30384 3.66521 11.01787 -0.001704 -0.000739 -0.005120 1.21933 0.98883 10.88837 0.003125 0.004349 0.009764 4.70288 4.41956 5.13140 -0.004285 -0.001678 0.000304 8.17684 7.43474 4.90362 -0.002654 0.005501 0.003351 2.01651 8.07310 9.18746 -0.003014 -0.003175 -0.000091 5.91114 10.59907 9.38937 -0.008873 -0.006921 0.003277 6.23506 1.45642 3.15053 -0.003347 -0.000488 -0.004958 10.53920 5.67857 9.06715 0.001640 -0.005060 0.002176 13.03075 4.88557 5.25223 -0.000728 -0.005415 0.005496 8.77546 10.88069 6.97054 -0.004084 0.008574 0.009752 10.23072 9.66933 2.75257 0.001240 -0.000076 0.012051 1.36721 9.90196 11.98573 -0.000511 0.004570 -0.003611 1.03938 5.27423 0.50887 0.001143 -0.003054 0.008567 5.22502 10.37465 2.43791 -0.004499 -0.001055 0.008504 5.39945 11.63544 4.57285 -0.013402 -0.012911 -0.004637 2.20980 9.25014 6.22290 0.004938 0.008960 -0.005246 2.04758 7.97950 4.09126 0.011976 0.016735 0.004583 6.51171 11.58596 6.74302 0.006678 -0.008014 -0.003144 7.53175 0.09945 7.77192 -0.006606 -0.000143 -0.002076 3.61934 1.73214 8.56023 0.003278 -0.000464 -0.001213 2.59374 13.16311 7.53755 -0.009682 -0.001154 -0.000559 5.42116 6.21724 9.69509 0.000895 0.000895 -0.004228 8.91144 3.29988 11.95541 -0.000954 0.001405 0.003226 10.26502 7.71501 0.79120 0.000917 0.001654 0.001908 12.01327 9.44550 0.89232 0.002046 0.002763 0.001520 10.21611 11.47935 11.08869 0.005936 0.002962 -0.002885 8.47851 9.73613 10.95087 -0.000076 0.002283 -0.006455 1.26837 11.84052 0.15339 0.001356 -0.000877 -0.000199 1.81752 12.53135 2.47771 -0.010097 -0.001003 -0.008595 11.07930 13.08056 3.27202 0.010954 -0.005133 -0.014864 10.53272 12.29202 0.99491 0.003253 -0.000835 -0.003438 1.48439 1.81320 7.65673 0.006006 0.005160 -0.003097 10.90730 12.23617 7.74037 -0.007361 -0.004246 -0.005218 9.79310 1.12357 11.97261 0.004368 0.001134 0.010377 9.14316 1.90705 0.67307 0.005925 0.001812 0.002194 13.26794 2.67591 1.62028 0.003087 0.001169 0.004671 0.47315 1.84396 12.93384 -0.008923 -0.001451 0.005476 8.92524 4.07493 1.16808 0.001349 -0.001890 0.002757 7.01690 5.24575 2.23576 0.007269 -0.006125 0.000948 8.50540 4.14286 6.11604 0.000682 -0.000809 0.010231 10.40032 2.91635 5.04070 -0.001782 0.004285 -0.007601 7.24652 9.09885 7.23731 -0.007293 -0.005763 -0.003726 3.13761 6.13549 7.18566 -0.005637 0.001760 -0.002735 1.10271 10.12603 9.31449 -0.001681 0.003349 0.003020 13.41199 12.11987 9.97367 -0.003385 0.002390 -0.002551 3.57889 0.30093 11.57398 0.005730 0.011968 0.006267 4.74430 11.65429 11.05424 0.005532 0.003831 0.006543 13.26865 3.36408 11.25888 -0.004942 0.007415 0.018463 11.52204 3.44076 9.48920 -0.008742 -0.002605 0.000122 1.16676 4.99113 6.94218 0.005764 -0.001350 -0.002917 2.92074 4.36114 8.56846 0.001357 -0.008305 -0.001721 11.80896 7.27107 3.76037 -0.001382 -0.003006 -0.005789 9.74388 8.43147 8.26199 -0.003836 0.000002 0.006105 7.79659 10.64089 2.47754 0.004869 -0.000518 0.002431 6.39167 12.54369 1.74192 -0.002288 -0.002148 -0.001513 7.86591 1.43316 5.02368 0.002125 0.006409 0.006482 9.28203 12.99292 5.76889 0.006286 -0.001019 0.000791 4.04660 2.73083 3.06605 -0.000080 0.003601 0.014415 2.84032 3.46500 1.00392 0.019796 -0.011442 0.004805 5.83621 1.51415 12.12465 -0.009378 0.000458 0.013995 7.05922 0.84928 0.61567 -0.003286 -0.000015 -0.000648 11.30481 6.60756 10.41030 0.007976 -0.002965 0.002790 3.72356 2.85683 12.29823 -0.007459 0.001607 -0.008168 ----------------------------------------------------------------------------------- total drift: 0.009882 -0.017914 0.068975 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6354705554 eV energy without entropy= -1428.6836175370 energy(sigma->0) = -1428.65151955 d Force = 0.5465367E-03[ 0.317E-03, 0.776E-03] d Energy = 0.6073473E-03-0.608E-04 d Force =-0.1112098E+01[-0.111E+01,-0.111E+01] d Ewald =-0.1112098E+01 0.247E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000607 1 .order -0.000547 -0.000776 -0.000317 (g-gl).g = 0.253E-02 g.g = 0.272E-02 gl.gl = 0.230E-02 g(Force) = 0.272E-02 g(Stress)= 0.000E+00 ortho = 0.282E-03 gamma = 1.09886 trial = 0.25598 opt step = 0.34168 (harmonic = 0.43256) maximal distance =0.00251679 next E = -1428.635526 (d E = -0.00066) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 103( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.6441595E-04 (-0.3694421E-02) number of electron 692.0000019 magnetization augmentation part 29.5116220 magnetization free energy = -0.142863553396E+04 energy without entropy= -0.142868371943E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 103( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.6281285E-04 (-0.7844944E-04) number of electron 692.0000019 magnetization augmentation part 29.5116251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9669 0.9669 free energy = -0.142863559677E+04 energy without entropy= -0.142868373946E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 103( 3) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3876587E-05 (-0.1782024E-05) number of electron 692.0000019 magnetization augmentation part 29.5116251 magnetization free energy = -0.142863559290E+04 energy without entropy= -0.142868375074E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1543 2 -55.2492 3 -55.2672 4 -57.1747 5 -55.1134 6 -55.3184 7 -55.3337 8 -55.2176 9 -57.2578 10 -57.2797 11 -55.3703 12 -54.4522 13 -54.3346 14 -55.8833 15 -54.3861 16 -54.5032 17 -55.6885 18 -54.2672 19 -54.3690 20 -55.4067 21 -54.4226 22 -54.2596 23 -57.4275 24 -55.5366 25 -55.5320 26 -57.4686 27 -55.4347 28 -55.5401 29 -55.5081 30 -55.3561 31 -57.4048 32 -57.4465 33 -55.3202 34 -54.1309 35 -54.0813 36 -55.4454 37 -53.8939 38 -54.1522 39 -55.5843 40 -54.1502 41 -54.3217 42 -55.2670 43 -54.2811 44 -54.1390 45 -57.3214 46 -55.3467 47 -55.4256 48 -57.3094 49 -55.2922 50 -55.4972 51 -55.2683 52 -55.2135 53 -56.9572 54 -57.5110 55 -55.3803 56 -54.2119 57 -54.3030 58 -55.7115 59 -54.1834 60 -54.2823 61 -55.9909 62 -54.4012 63 -54.5713 64 -55.4125 65 -54.6717 66 -54.5156 67 -57.2283 68 -55.3992 69 -55.3984 70 -57.2889 71 -55.2404 72 -55.3409 73 -55.3920 74 -55.3211 75 -57.3309 76 -57.1718 77 -55.3163 78 -54.1830 79 -54.2383 80 -55.7614 81 -54.1476 82 -54.1951 83 -56.4690 84 -55.0536 85 -55.0426 86 -56.0608 87 -55.1968 88 -54.6363 89 -57.8881 90 -55.6145 91 -55.6201 92 -57.7348 93 -55.4263 94 -55.4564 95 -55.4367 96 -55.4153 97 -57.3608 98 -57.3080 99 -55.4570 100 -54.5520 101 -54.4374 102 -55.8760 103 -54.3213 104 -54.5290 105 -55.4726 106 -53.8003 107 -53.8648 108 -53.6562 109 -53.9854 110 -54.0592 111 -70.2724 112 -70.6376 113 -70.9063 114 -70.8760 115 -70.7003 116 -70.5771 117 -70.6067 118 -70.6997 119 -71.2046 120 -70.8075 121 -77.2710 122 -75.8449 123 -75.8194 124 -75.9591 125 -76.0151 126 -76.8737 127 -76.1024 128 -76.1892 129 -76.1435 130 -76.1499 131 -77.3048 132 -76.1010 133 -75.9446 134 -75.5392 135 -75.7700 136 -77.1967 137 -75.8584 138 -76.0235 139 -76.0145 140 -75.8805 141 -77.1449 142 -76.7088 143 -76.4597 144 -76.0755 145 -75.9985 146 -37.9655 147 -38.1294 148 -37.6322 149 -37.6389 150 -37.7643 151 -37.7758 152 -37.4849 153 -37.5235 154 -37.7642 155 -37.6654 156 -38.4108 157 -38.2198 158 -37.2871 159 -37.4144 160 -36.9792 161 -37.2951 162 -37.3397 163 -37.4314 164 -37.5788 165 -37.4479 166 -38.3023 167 -38.1298 168 -37.2437 169 -37.7261 170 -37.4180 171 -37.4440 172 -37.6384 173 -37.7319 174 -38.0410 175 -37.8642 176 -38.1804 177 -38.2701 178 -37.2777 179 -37.6887 180 -37.3869 181 -37.2091 182 -37.8988 183 -38.1212 184 -38.1993 185 -37.7536 186 -38.3382 187 -38.3720 188 -37.7100 189 -37.7536 190 -37.6086 191 -37.8218 192 -36.8952 193 -37.0566 194 -37.3259 195 -37.5856 196 -39.8404 197 -36.8111 E-fermi : -0.4000 XC(G=0): -7.3460 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0002 2.00000 2 -22.6794 2.00000 3 -22.6643 2.00000 4 -22.6252 2.00000 5 -22.6120 2.00000 6 -22.5748 2.00000 7 -22.5667 2.00000 8 -22.5409 2.00000 9 -22.4758 2.00000 10 -22.4484 2.00000 11 -22.4117 2.00000 12 -22.4024 2.00000 13 -22.3496 2.00000 14 -22.2918 2.00000 15 -22.2261 2.00000 16 -22.1012 2.00000 17 -22.0829 2.00000 18 -21.9862 2.00000 19 -21.9349 2.00000 20 -21.9068 2.00000 21 -21.8781 2.00000 22 -21.8644 2.00000 23 -21.8009 2.00000 24 -21.7420 2.00000 25 -21.5081 2.00000 26 -20.2902 2.00000 27 -19.9536 2.00000 28 -19.8902 2.00000 29 -19.8778 2.00000 30 -19.7764 2.00000 31 -19.7468 2.00000 32 -19.7366 2.00000 33 -19.6986 2.00000 34 -19.6540 2.00000 35 -19.3831 2.00000 36 -18.1746 2.00000 37 -18.1051 2.00000 38 -17.9800 2.00000 39 -17.9349 2.00000 40 -17.7622 2.00000 41 -17.2910 2.00000 42 -17.1357 2.00000 43 -17.1203 2.00000 44 -16.9805 2.00000 45 -16.9088 2.00000 46 -16.8511 2.00000 47 -16.7695 2.00000 48 -16.6907 2.00000 49 -16.5933 2.00000 50 -16.4074 2.00000 51 -16.0287 2.00000 52 -15.9579 2.00000 53 -15.8626 2.00000 54 -15.7573 2.00000 55 -15.6304 2.00000 56 -15.3706 2.00000 57 -15.2818 2.00000 58 -15.2543 2.00000 59 -15.0727 2.00000 60 -15.0172 2.00000 61 -14.9985 2.00000 62 -14.7881 2.00000 63 -14.7567 2.00000 64 -14.7265 2.00000 65 -14.4263 2.00000 66 -14.3401 2.00000 67 -14.2908 2.00000 68 -14.2289 2.00000 69 -14.1992 2.00000 70 -14.1805 2.00000 71 -14.0937 2.00000 72 -14.0277 2.00000 73 -13.9915 2.00000 74 -13.9756 2.00000 75 -13.9296 2.00000 76 -13.8694 2.00000 77 -13.7148 2.00000 78 -13.6486 2.00000 79 -13.4937 2.00000 80 -13.3869 2.00000 81 -13.0483 2.00000 82 -12.9249 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0.042040 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6355928953 eV energy without entropy= -1428.6837507381 energy(sigma->0) = -1428.65164551 d Force = 0.1075636E-03[ 0.109E-03, 0.106E-03] d Energy = 0.1223398E-03-0.148E-04 d Force =-0.3719049E+00[-0.372E+00,-0.372E+00] d Ewald =-0.3719049E+00-0.766E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 104( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.9495089E-04 (-0.1456145E-01) number of electron 692.0000017 magnetization augmentation part 29.5118418 magnetization free energy = -0.142863550182E+04 energy without entropy= -0.142868358097E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 104( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2328686E-03 (-0.2981358E-03) number of electron 692.0000017 magnetization augmentation part 29.5119017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9987 0.9987 free energy = -0.142863573469E+04 energy without entropy= -0.142868379071E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 104( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.1681905E-04 (-0.7453568E-05) number of electron 692.0000017 magnetization augmentation part 29.5118504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5070 0.9733 2.0406 free energy = -0.142863571787E+04 energy without entropy= -0.142868378021E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 104( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.6249320E-06 (-0.3662547E-05) number of electron 692.0000017 magnetization augmentation part 29.5118504 magnetization free energy = -0.142863571850E+04 energy without entropy= -0.142868369401E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 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-3826.49346 113.54147 -2842.23113 -151.50350 2270.86277 1168.25112 Hartree 6018.48508 9692.64446 6592.44612 -290.75676 1163.03724 235.09753 E(xc) -2772.83740 -2774.57331 -2771.93253 1.06575 5.78831 4.99034 Local -10827.02318-18529.51900-12432.49801 470.49763 -3362.29092 -1321.57394 n-local -1259.67970 -1258.82533 -1258.42626 -8.29255 0.21912 -5.31416 augment 137.09454 139.34216 140.82909 -0.38169 2.27022 0.19300 Kinetic 11614.70015 11705.75944 11657.87192 -18.61477 -81.04619 -77.17008 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9395935 -15.8157232 -18.1264050 2.0141108 -1.1594355 4.4738213 in kB -13.0042867 -10.3147639 -11.8217539 1.3135711 -0.7561654 2.9177553 external PRESSURE = -11.7136015 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 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0.007530 3.72236 2.85618 12.29923 -0.009917 0.002725 -0.013745 ----------------------------------------------------------------------------------- total drift: 0.012309 -0.013760 0.067854 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6357184954 eV energy without entropy= -1428.6836940070 energy(sigma->0) = -1428.65171033 d Force = 0.1032958E-03[-0.115E-04, 0.218E-03] d Energy = 0.1256002E-03-0.223E-04 d Force =-0.7431289E+00[-0.743E+00,-0.744E+00] d Ewald =-0.7431287E+00-0.160E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 105( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2189945E-04 (-0.3757057E-01) number of electron 692.0000014 magnetization augmentation part 29.5122959 magnetization free energy = -0.142863573977E+04 energy without entropy= -0.142868379076E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 105( 2) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.6131248E-03 (-0.7710053E-03) number of electron 692.0000014 magnetization augmentation part 29.5124488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9779 0.9779 free energy = -0.142863635289E+04 energy without entropy= -0.142868441374E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 105( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.4301842E-04 (-0.1821206E-04) number of electron 692.0000014 magnetization augmentation part 29.5123314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5029 0.9702 2.0357 free energy = -0.142863630988E+04 energy without entropy= -0.142868439908E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 105( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.6490372E-06 (-0.9016376E-05) number of electron 692.0000014 magnetization augmentation part 29.5123314 magnetization free energy = -0.142863631053E+04 energy without entropy= -0.142868432814E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1546 2 -55.2498 3 -55.2681 4 -57.1741 5 -55.1146 6 -55.3192 7 -55.3342 8 -55.2185 9 -57.2585 10 -57.2802 11 -55.3711 12 -54.4524 13 -54.3347 14 -55.8839 15 -54.3866 16 -54.5038 17 -55.6881 18 -54.2671 19 -54.3686 20 -55.4066 21 -54.4225 22 -54.2594 23 -57.4270 24 -55.5360 25 -55.5313 26 -57.4681 27 -55.4344 28 -55.5398 29 -55.5082 30 -55.3559 31 -57.4050 32 -57.4462 33 -55.3201 34 -54.1304 35 -54.0803 36 -55.4453 37 -53.8931 38 -54.1521 39 -55.5856 40 -54.1505 41 -54.3214 42 -55.2677 43 -54.2813 44 -54.1404 45 -57.3209 46 -55.3466 47 -55.4256 48 -57.3094 49 -55.2926 50 -55.4970 51 -55.2686 52 -55.2136 53 -56.9580 54 -57.5114 55 -55.3800 56 -54.2108 57 -54.3026 58 -55.7123 59 -54.1835 60 -54.2818 61 -55.9906 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because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3827.40586 112.82018 -2839.68650 -150.17199 2270.26922 1169.47406 Hartree 6017.94879 9692.39042 6594.11603 -290.16093 1162.82002 235.83998 E(xc) -2772.85130 -2774.58728 -2771.93901 1.06883 5.78687 4.99301 Local -10825.53324-18528.58425-12436.67778 468.69599 -3361.53621 -1323.49563 n-local -1259.68732 -1258.84494 -1258.46839 -8.29736 0.22273 -5.31416 augment 137.09427 139.34301 140.83138 -0.38386 2.27049 0.19011 Kinetic 11614.74275 11705.88339 11657.89719 -18.71741 -81.00167 -77.21899 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8775114 -15.7650905 -18.1126978 2.0332577 -1.1685368 4.4683876 in kB -12.9637978 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-0.003001 -0.003812 -0.000064 9.76783 3.39707 3.03814 -0.009089 0.003108 -0.000844 8.80656 4.03703 2.24702 0.013672 -0.010059 -0.001515 7.74253 4.71356 2.85091 0.011758 -0.004528 0.002923 7.62810 4.75455 4.23893 -0.000609 0.004986 -0.018346 8.58375 4.09743 5.02658 -0.001480 0.003114 -0.006341 9.64207 3.41862 4.43593 -0.007245 0.002105 -0.020762 5.39816 5.36979 5.41888 -0.011161 -0.000051 -0.004738 5.12071 6.50874 6.36863 -0.002764 -0.008553 -0.008272 6.22864 7.36456 6.35934 -0.002718 0.006289 0.006690 7.17543 6.87718 5.33427 -0.004090 -0.011619 -0.009314 6.37242 8.44550 7.22570 -0.002256 0.006323 0.005284 5.30180 8.65095 8.08404 0.005725 0.000338 -0.007085 4.15022 7.86188 8.04695 0.001468 -0.008607 -0.002865 4.02785 6.75756 7.20014 0.002424 -0.002984 -0.004737 3.14986 8.47966 8.96413 -0.006576 0.003860 0.007541 5.10165 9.75139 9.05615 0.001711 -0.003115 -0.003858 3.04169 10.76905 10.04073 -0.006628 -0.004443 -0.007497 1.67727 10.92499 9.77278 0.001981 -0.009162 0.000382 1.00980 12.09334 10.13129 -0.002358 -0.003389 -0.003690 1.71645 13.16997 10.67491 -0.011433 0.003156 -0.001647 3.04704 12.97083 11.05749 -0.001783 0.002580 0.003019 3.70264 11.77482 10.76684 0.005052 -0.006848 0.003441 1.51875 3.61073 10.06418 -0.019889 -0.000301 -0.027590 0.11069 3.05762 10.24422 0.005555 0.011335 0.025507 12.57770 3.59524 9.27031 -0.002990 -0.010782 0.012774 12.96803 4.30163 8.18374 -0.047725 -0.009944 -0.000174 0.90247 4.51188 7.88496 0.047679 0.000024 -0.013714 1.86903 4.15345 8.76053 -0.007839 0.004998 -0.007156 11.08434 5.87695 7.98390 0.011436 -0.018284 -0.008452 10.87255 6.99761 7.06295 -0.003010 0.013406 0.005947 11.50973 6.70497 5.84855 -0.005713 0.004049 -0.012103 12.29126 5.45703 6.03480 0.003216 -0.004374 -0.002780 11.38025 7.52562 4.73068 0.000576 -0.000397 -0.011458 10.62469 8.67443 4.94276 0.002945 0.002098 -0.002937 10.10750 9.01286 6.19481 -0.008448 -0.004158 0.002464 10.19037 8.18183 7.29997 -0.010316 0.005186 0.015684 9.32910 10.25966 6.06692 -0.009941 0.007906 0.005366 10.08932 9.65459 3.96114 -0.008785 0.006281 0.009699 8.61145 11.68926 4.17965 0.000093 -0.004926 0.005900 7.82337 11.58057 3.02975 0.009960 -0.015107 0.006051 7.04148 12.65653 2.60938 -0.001245 0.013880 0.001220 7.04912 0.37543 3.35185 0.004114 0.001358 0.010218 7.87900 0.49597 4.47229 0.009758 -0.016293 -0.003650 8.66070 12.90140 4.88126 0.003902 -0.010172 0.008177 5.59745 1.73305 1.95433 0.000634 0.014416 0.016235 4.41623 2.47144 2.07392 0.000423 -0.003603 0.000966 3.75476 2.87557 0.91723 0.005283 -0.004518 0.010100 4.25428 2.53882 13.19369 -0.012271 -0.001986 0.004608 5.43268 1.79946 13.09839 0.026661 -0.014536 -0.008051 6.12490 1.40295 0.70425 -0.004489 -0.000824 -0.002078 12.08452 6.86287 11.02689 -0.004916 -0.014834 0.005269 3.38258 8.51105 1.87060 0.001590 0.000874 0.004648 6.19451 2.15430 8.90074 -0.001579 -0.001161 -0.000486 8.42660 7.45798 12.39797 0.000439 0.005865 -0.000097 13.38392 13.01832 4.43331 -0.000900 -0.005309 0.007298 12.26898 1.05719 10.94084 0.000068 -0.014966 -0.029657 6.70672 5.62806 4.90673 -0.000620 0.002112 0.010885 3.74748 9.64995 9.49851 -0.007870 0.002116 0.007962 12.04479 5.03419 7.38619 -0.009614 0.018928 -0.006948 9.29905 10.56792 4.70306 0.016727 -0.012687 -0.000901 3.79882 11.11749 6.75166 0.004444 0.002739 -0.007613 12.20206 4.84978 12.19109 0.004431 0.012124 0.000775 12.54994 8.96284 10.14330 0.003942 -0.003290 0.007527 3.07339 6.26873 2.49759 -0.005001 -0.001864 -0.000107 3.33151 10.49564 0.61385 -0.000184 0.007343 0.001280 12.28745 11.47839 12.73890 -0.005779 -0.007715 -0.010552 7.72273 1.04085 10.29619 -0.001598 -0.002839 0.002692 4.83796 3.83727 8.00573 0.002607 -0.000557 -0.002357 9.76677 5.75866 13.33879 0.001458 -0.004626 0.003313 6.54201 8.44786 11.38801 -0.001146 0.005805 0.005789 10.91531 2.78700 2.58161 -0.007025 0.008111 0.012613 11.92784 11.29679 5.07912 -0.000884 0.000098 -0.000926 1.51889 1.25548 4.62763 0.002778 0.002600 -0.002357 10.33313 13.32229 10.34410 0.005316 0.005774 0.001455 2.30596 3.66232 11.01520 0.016484 0.002184 0.021035 1.21823 0.98767 10.88868 0.004771 0.002348 0.007911 4.70108 4.41947 5.13026 -0.006726 -0.004436 -0.000961 8.17593 7.43409 4.90369 0.005124 0.008236 -0.003185 2.01552 8.07184 9.18659 0.002388 0.000508 0.001460 5.90957 10.59891 9.38770 -0.002934 0.000229 0.006626 6.23714 1.45667 3.15035 -0.014057 0.007237 -0.015734 10.53947 5.67825 9.06847 0.000377 -0.003569 -0.002076 13.02923 4.88481 5.25186 -0.007223 0.000359 0.012072 8.77585 10.88047 6.97158 0.002389 -0.001636 -0.000678 10.22980 9.66922 2.75322 0.002900 -0.000921 -0.004141 1.36775 9.90140 11.98546 0.000173 -0.001057 -0.000322 1.03955 5.27439 0.51131 0.001097 0.004614 0.004025 5.22495 10.37525 2.43955 0.002254 0.000187 -0.005120 5.40008 11.63583 4.57352 -0.010845 -0.010509 -0.004132 2.20884 9.25236 6.22321 0.008865 0.010977 -0.005192 2.04647 7.98193 4.09196 0.005547 0.009394 0.004832 6.51187 11.58649 6.74361 0.008039 -0.007381 -0.001995 7.53211 0.09942 7.77278 0.003608 0.002466 0.000164 3.62001 1.73264 8.56131 0.001527 0.003321 0.000210 2.59427 13.16404 7.53831 -0.012368 -0.002966 -0.000159 5.42396 6.21884 9.69265 0.001340 0.000931 -0.002363 8.91036 3.30047 11.95805 -0.004627 0.001862 0.000603 10.26481 7.71749 0.79170 0.000958 -0.000983 0.002896 12.01334 9.44743 0.89296 0.005755 0.000042 0.006287 10.22005 11.47894 11.08656 0.005093 0.003749 -0.004287 8.48176 9.73635 10.94836 0.005156 0.002853 -0.001770 1.27095 11.84023 0.15429 0.003480 -0.002156 -0.008598 1.81857 12.53106 2.47766 0.007315 -0.000059 0.000649 11.08060 13.08114 3.27030 0.004116 -0.001490 -0.005566 10.53443 12.29305 0.99347 0.006147 -0.000575 -0.002270 1.48486 1.81185 7.65713 0.003379 0.002787 -0.002754 10.90652 12.23624 7.73918 -0.004731 -0.001880 -0.003830 9.79254 1.12473 11.97310 -0.001768 -0.004236 -0.001939 9.14235 1.90810 0.67252 0.009773 -0.000255 -0.000386 13.26808 2.67537 1.61954 -0.003705 -0.000546 0.002222 0.47228 1.84351 12.93386 0.002935 -0.002304 0.002266 8.92461 4.07434 1.16751 -0.001332 0.000667 -0.002082 7.01579 5.24447 2.23424 -0.000731 -0.000259 -0.002092 8.50435 4.14390 6.11447 -0.000475 -0.000896 0.021675 10.39985 2.91788 5.04001 0.006682 -0.001245 0.001488 7.24541 9.09833 7.23602 -0.011712 -0.008217 -0.003216 3.13592 6.13499 7.18522 -0.000806 0.004932 -0.003806 1.10130 10.12535 9.31400 -0.002152 0.001002 0.002219 13.41052 12.11906 9.97359 0.000564 0.002169 -0.001688 3.57807 0.29980 11.57394 0.003556 0.009857 0.004243 4.74342 11.65320 11.05382 0.001800 0.003820 0.005549 13.27069 3.36353 11.25923 0.002874 -0.000573 -0.010587 11.52228 3.44069 9.49110 0.003660 0.001021 -0.005664 1.16607 4.98918 6.94053 -0.001893 -0.006154 0.007245 2.92097 4.35817 8.56551 0.007586 -0.005559 -0.006305 11.80794 7.27039 3.76074 -0.000268 -0.005037 -0.005929 9.74349 8.43159 8.26276 -0.000042 -0.000404 -0.002224 7.79671 10.64074 2.47891 0.003230 -0.000056 0.000655 6.39285 12.54403 1.74282 -0.012672 -0.005793 -0.016252 7.86720 1.43308 5.02391 -0.000414 0.018099 0.011099 9.28204 12.99231 5.76998 0.001734 0.001018 -0.006441 4.04866 2.73250 3.06696 0.002448 0.002626 0.016708 2.84048 3.46527 1.00615 0.012086 -0.004458 0.006259 5.83301 1.51205 12.12574 -0.008259 0.001190 -0.000185 7.05848 0.84874 0.61497 -0.006836 0.001585 -0.005590 11.30583 6.60583 10.41068 0.014995 0.002137 0.008471 3.72097 2.85553 12.30012 -0.008695 0.001380 -0.011282 ----------------------------------------------------------------------------------- total drift: 0.018000 -0.009808 0.061704 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6363105253 eV energy without entropy= -1428.6843281393 energy(sigma->0) = -1428.65231640 d Force = 0.4832475E-03[ 0.316E-03, 0.650E-03] d Energy = 0.5920299E-03-0.109E-03 d Force =-0.9109809E+00[-0.909E+00,-0.913E+00] d Ewald =-0.9109802E+00-0.708E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000592 1 .order -0.000483 -0.000650 -0.000316 (g-gl).g = 0.296E-02 g.g = 0.269E-02 gl.gl = 0.272E-02 g(Force) = 0.269E-02 g(Stress)= 0.000E+00 ortho =-0.669E-04 gamma = 1.08846 trial = 0.24833 opt step = 0.31583 (harmonic = 0.48371) maximal distance =0.00261140 next E = -1428.636356 (d E = -0.00064) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 106( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.6768082E-04 (-0.2805922E-02) number of electron 692.0000013 magnetization augmentation part 29.5124349 magnetization free energy = -0.142863637756E+04 energy without entropy= -0.142868445873E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 106( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.4751692E-04 (-0.5867448E-04) number of electron 692.0000013 magnetization augmentation part 29.5124761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9807 0.9807 free energy = -0.142863642507E+04 energy without entropy= -0.142868449443E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 106( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.2849003E-05 (-0.1242892E-05) number of electron 692.0000013 magnetization augmentation part 29.5124761 magnetization free energy = -0.142863642223E+04 energy without entropy= -0.142868451190E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1549 2 -55.2500 3 -55.2678 4 -57.1737 5 -55.1143 6 -55.3190 7 -55.3341 8 -55.2188 9 -57.2588 10 -57.2804 11 -55.3713 12 -54.4526 13 -54.3354 14 -55.8842 15 -54.3870 16 -54.5040 17 -55.6883 18 -54.2671 19 -54.3687 20 -55.4065 21 -54.4225 22 -54.2593 23 -57.4268 24 -55.5359 25 -55.5312 26 -57.4681 27 -55.4341 28 -55.5392 29 -55.5077 30 -55.3558 31 -57.4049 32 -57.4461 33 -55.3193 34 -54.1300 35 -54.0799 36 -55.4448 37 -53.8931 38 -54.1519 39 -55.5846 40 -54.1507 41 -54.3218 42 -55.2674 43 -54.2807 44 -54.1394 45 -57.3208 46 -55.3465 47 -55.4253 48 -57.3094 49 -55.2923 50 -55.4969 51 -55.2687 52 -55.2138 53 -56.9579 54 -57.5111 55 -55.3801 56 -54.2109 57 -54.3028 58 -55.7123 59 -54.1833 60 -54.2816 61 -55.9909 62 -54.3999 63 -54.5698 64 -55.4113 65 -54.6703 66 -54.5144 67 -57.2281 68 -55.3992 69 -55.3979 70 -57.2888 71 -55.2407 72 -55.3405 73 -55.3912 74 -55.3211 75 -57.3298 76 -57.1716 77 -55.3162 78 -54.1829 79 -54.2383 80 -55.7612 81 -54.1476 82 -54.1952 83 -56.4688 84 -55.0547 85 -55.0437 86 -56.0611 87 -55.1966 88 -54.6361 89 -57.8901 90 -55.6158 91 -55.6208 92 -57.7343 93 -55.4270 94 -55.4573 95 -55.4370 96 -55.4164 97 -57.3595 98 -57.3092 99 -55.4556 100 -54.5509 101 -54.4357 102 -55.8754 103 -54.3203 104 -54.5279 105 -55.4716 106 -53.7992 107 -53.8633 108 -53.6543 109 -53.9831 110 -54.0583 111 -70.2711 112 -70.6377 113 -70.9063 114 -70.8767 115 -70.7000 116 -70.5781 117 -70.6060 118 -70.6992 119 -71.2026 120 -70.8078 121 -77.2717 122 -75.8461 123 -75.8181 124 -75.9608 125 -76.0160 126 -76.8740 127 -76.1018 128 -76.1888 129 -76.1432 130 -76.1499 131 -77.3076 132 -76.0998 133 -75.9449 134 -75.5393 135 -75.7707 136 -77.1959 137 -75.8586 138 -76.0243 139 -76.0133 140 -75.8813 141 -77.1452 142 -76.7121 143 -76.4589 144 -76.0726 145 -76.0012 146 -37.9648 147 -38.1298 148 -37.6370 149 -37.6431 150 -37.7662 151 -37.7815 152 -37.4838 153 -37.5256 154 -37.7654 155 -37.6661 156 -38.4101 157 -38.2187 158 -37.2856 159 -37.4149 160 -36.9793 161 -37.2924 162 -37.3413 163 -37.4373 164 -37.5829 165 -37.4493 166 -38.3015 167 -38.1297 168 -37.2458 169 -37.7261 170 -37.4158 171 -37.4477 172 -37.6395 173 -37.7323 174 -38.0404 175 -37.8677 176 -38.1800 177 -38.2688 178 -37.2782 179 -37.6880 180 -37.3861 181 -37.2088 182 -37.8914 183 -38.1198 184 -38.1969 185 -37.7559 186 -38.3398 187 -38.3717 188 -37.7091 189 -37.7571 190 -37.6101 191 -37.8177 192 -36.8925 193 -37.0607 194 -37.3281 195 -37.5831 196 -39.8375 197 -36.8091 E-fermi : -0.3994 XC(G=0): -7.3459 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0000 2.00000 2 -22.6787 2.00000 3 -22.6657 2.00000 4 -22.6254 2.00000 5 -22.6174 2.00000 6 -22.5750 2.00000 7 -22.5675 2.00000 8 -22.5406 2.00000 9 -22.4763 2.00000 10 -22.4481 2.00000 11 -22.4133 2.00000 12 -22.4028 2.00000 13 -22.3500 2.00000 14 -22.2934 2.00000 15 -22.2256 2.00000 16 -22.1010 2.00000 17 -22.0832 2.00000 18 -21.9860 2.00000 19 -21.9347 2.00000 20 -21.9093 2.00000 21 -21.8793 2.00000 22 -21.8655 2.00000 23 -21.7993 2.00000 24 -21.7415 2.00000 25 -21.5103 2.00000 26 -20.2876 2.00000 27 -19.9543 2.00000 28 -19.8908 2.00000 29 -19.8783 2.00000 30 -19.7766 2.00000 31 -19.7471 2.00000 32 -19.7370 2.00000 33 -19.6988 2.00000 34 -19.6544 2.00000 35 -19.3827 2.00000 36 -18.1748 2.00000 37 -18.1037 2.00000 38 -17.9807 2.00000 39 -17.9342 2.00000 40 -17.7624 2.00000 41 -17.2920 2.00000 42 -17.1358 2.00000 43 -17.1204 2.00000 44 -16.9812 2.00000 45 -16.9096 2.00000 46 -16.8521 2.00000 47 -16.7687 2.00000 48 -16.6909 2.00000 49 -16.5936 2.00000 50 -16.4075 2.00000 51 -16.0294 2.00000 52 -15.9583 2.00000 53 -15.8632 2.00000 54 -15.7577 2.00000 55 -15.6312 2.00000 56 -15.3702 2.00000 57 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3827.65381 112.62348 -2838.99474 -149.80971 2270.10830 1169.80579 Hartree 6017.85535 9692.26441 6594.52071 -290.00388 1162.71509 236.07877 E(xc) -2772.85448 -2774.59046 -2771.94013 1.06958 5.78648 4.99379 Local -10825.17888-18528.26049-12437.76289 468.20182 -3361.27633 -1324.05814 n-local -1259.69287 -1258.84788 -1258.48090 -8.30114 0.22315 -5.31414 augment 137.09550 139.34382 140.83324 -0.38407 2.27046 0.18924 Kinetic 11614.77181 11705.91661 11657.90634 -18.73523 -80.99374 -77.23276 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8429967 -15.7361406 -18.1039876 2.0373701 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0.005015 0.008139 0.000466 2.30631 3.66192 11.01489 0.016026 -0.001708 0.015263 1.21809 0.98751 10.88874 0.003009 0.000577 0.007747 4.70082 4.41945 5.13010 -0.009372 -0.003686 -0.002902 8.17581 7.43402 4.90369 0.004437 0.007416 -0.004088 2.01539 8.07166 9.18647 0.001725 -0.000560 0.000268 5.90932 10.59887 9.38747 -0.001155 0.004941 0.005751 6.23740 1.45672 3.15029 -0.012398 0.008267 -0.014217 10.53951 5.67821 9.06865 0.001442 -0.003381 -0.001941 13.02899 4.88471 5.25185 -0.007648 -0.002589 0.009673 8.77589 10.88045 6.97174 0.004717 -0.003802 -0.002209 10.22967 9.66920 2.75332 0.001775 -0.001063 -0.006348 1.36782 9.90132 11.98542 0.000496 -0.001285 -0.000028 1.03958 5.27442 0.51165 0.000907 0.004646 0.004021 5.22494 10.37533 2.43979 0.003705 0.000667 -0.007419 5.40014 11.63585 4.57361 -0.008700 -0.008293 -0.003769 2.20872 9.25269 6.22323 0.007679 0.010807 -0.003115 2.04634 7.98230 4.09207 0.002958 0.006886 0.004603 6.51191 11.58654 6.74369 0.007490 -0.006110 -0.001218 7.53216 0.09941 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0.017678 0.010612 9.28204 12.99222 5.77013 0.001091 0.001370 -0.007379 4.04894 2.73274 3.06712 0.003425 0.002301 0.015892 2.84053 3.46530 1.00647 0.009760 -0.002547 0.006577 5.83254 1.51176 12.12592 -0.007083 0.000370 -0.004170 7.05837 0.84867 0.61487 -0.008127 0.002208 -0.006053 11.30600 6.60559 10.41074 0.015299 0.002571 0.008870 3.72060 2.85536 12.30037 -0.008227 0.000726 -0.010071 ----------------------------------------------------------------------------------- total drift: 0.001199 -0.015941 0.042182 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6364222250 eV energy without entropy= -1428.6845118973 energy(sigma->0) = -1428.65245212 d Force = 0.9592284E-04[ 0.106E-03, 0.860E-04] d Energy = 0.1116997E-03-0.158E-04 d Force =-0.2470925E+00[-0.247E+00,-0.247E+00] d Ewald =-0.2470930E+00 0.451E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 107( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2089888E-05 (-0.1101227E-01) number of electron 692.0000011 magnetization augmentation part 29.5126641 magnetization free energy = -0.142863642716E+04 energy without entropy= -0.142868452199E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 107( 2) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1732026E-03 (-0.2210233E-03) number of electron 692.0000011 magnetization augmentation part 29.5127654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0091 1.0091 free energy = -0.142863660037E+04 energy without entropy= -0.142868473315E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 107( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.1204431E-04 (-0.5406443E-05) number of electron 692.0000011 magnetization augmentation part 29.5127105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5362 0.9770 2.0955 free energy = -0.142863658832E+04 energy without entropy= -0.142868472766E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 107( 4) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.5122711E-06 (-0.2603925E-05) number of electron 692.0000011 magnetization augmentation part 29.5127105 magnetization free energy = -0.142863658883E+04 energy without entropy= -0.142868471338E+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 -57.1548 2 -55.2499 3 -55.2679 4 -57.1735 5 -55.1146 6 -55.3191 7 -55.3341 8 -55.2189 9 -57.2588 10 -57.2802 11 -55.3712 12 -54.4523 13 -54.3349 14 -55.8843 15 -54.3867 16 -54.5038 17 -55.6880 18 -54.2670 19 -54.3685 20 -55.4064 21 -54.4223 22 -54.2592 23 -57.4266 24 -55.5357 25 -55.5309 26 -57.4679 27 -55.4341 28 -55.5393 29 -55.5079 30 -55.3558 31 -57.4049 32 -57.4461 33 -55.3194 34 -54.1299 35 -54.0796 36 -55.4449 37 -53.8928 38 -54.1519 39 -55.5856 40 -54.1511 41 -54.3220 42 -55.2682 43 -54.2814 44 -54.1407 45 -57.3207 46 -55.3464 47 -55.4253 48 -57.3097 49 -55.2925 50 -55.4967 51 -55.2687 52 -55.2137 53 -56.9580 54 -57.5113 55 -55.3801 56 -54.2106 57 -54.3028 58 -55.7128 59 -54.1837 60 -54.2817 61 -55.9906 62 -54.3990 63 -54.5688 64 -55.4106 65 -54.6702 66 -54.5143 67 -57.2277 68 -55.3990 69 -55.3978 70 -57.2889 71 -55.2410 72 -55.3403 73 -55.3906 74 -55.3205 75 -57.3286 76 -57.1715 77 -55.3156 78 -54.1820 79 -54.2376 80 -55.7607 81 -54.1475 82 -54.1951 83 -56.4690 84 -55.0557 85 -55.0443 86 -56.0613 87 -55.1967 88 -54.6361 89 -57.8907 90 -55.6164 91 -55.6212 92 -57.7344 93 -55.4275 94 -55.4576 95 -55.4371 96 -55.4166 97 -57.3592 98 -57.3097 99 -55.4555 100 -54.5511 101 -54.4357 102 -55.8752 103 -54.3202 104 -54.5278 105 -55.4711 106 -53.7986 107 -53.8626 108 -53.6535 109 -53.9823 110 -54.0579 111 -70.2711 112 -70.6376 113 -70.9064 114 -70.8770 115 -70.7003 116 -70.5785 117 -70.6055 118 -70.6984 119 -71.2025 120 -70.8080 121 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-77.25932 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8246923 -15.7191075 -18.1018193 2.0501816 -1.1753881 4.4574518 in kB -12.9293500 -10.2517527 -11.8057195 1.3370959 -0.7665695 2.9070794 external PRESSURE = -11.6622740 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.62123 5.97462 11.95025 -0.015566 0.005822 -0.013566 0.30710 6.68147 12.55707 0.009586 -0.011028 0.011088 0.39826 7.95172 11.96998 0.016431 0.017316 0.001126 12.79427 8.06015 10.93229 -0.004817 -0.010011 -0.002695 1.32110 8.89771 12.40333 -0.012541 -0.003039 -0.010261 2.12461 8.49082 13.46222 -0.002696 0.007541 -0.005067 2.04261 7.21355 0.49663 -0.005288 -0.012903 0.005960 1.13902 6.25704 0.04995 -0.006715 -0.007555 -0.002655 2.88114 7.19249 1.72203 0.006167 0.011530 -0.002864 3.01527 9.32640 0.76503 0.004188 -0.011475 0.000028 3.64405 9.09555 3.14131 0.001322 -0.003064 -0.008353 4.58702 10.11193 3.28065 0.006091 0.007795 0.011392 4.68188 10.82350 4.47827 -0.002589 -0.003030 -0.001865 3.82678 10.49609 5.52853 -0.002275 0.004844 0.016159 2.88679 9.46591 5.39624 -0.011218 -0.005844 0.004990 2.79492 8.76626 4.20708 0.004344 0.013706 0.005842 4.48058 12.29110 7.05565 -0.003576 -0.013488 0.006656 5.86884 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3.76087 0.001226 -0.006441 -0.008091 9.74333 8.43163 8.26307 -0.000498 0.000865 -0.001650 7.79678 10.64069 2.47949 0.002477 -0.000442 -0.000455 6.39331 12.54415 1.74315 -0.015295 -0.006480 -0.019967 7.86774 1.43313 5.02407 -0.001098 0.017175 0.009689 9.28206 12.99205 5.77043 -0.000377 0.001957 -0.009643 4.04952 2.73322 3.06743 0.004724 0.001461 0.014385 2.84064 3.46534 1.00711 0.004535 0.001293 0.007179 5.83161 1.51119 12.12627 -0.004414 -0.000818 -0.012684 7.05816 0.84852 0.61466 -0.010123 0.003379 -0.007332 11.30633 6.60511 10.41087 0.015778 0.003429 0.009321 3.71984 2.85500 12.30085 -0.007544 0.000147 -0.009021 ----------------------------------------------------------------------------------- total drift: 0.007925 -0.012759 0.054086 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6365888345 eV energy without entropy= -1428.6847133809 energy(sigma->0) = -1428.65263035 d Force = 0.1480186E-03[ 0.843E-04, 0.212E-03] d Energy = 0.1666094E-03-0.186E-04 d Force =-0.4935094E+00[-0.493E+00,-0.494E+00] d Ewald =-0.4935095E+00 0.482E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 108( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5832587E-03 (-0.4441521E-01) number of electron 692.0000008 magnetization augmentation part 29.5131762 magnetization free energy = -0.142863600506E+04 energy without entropy= -0.142868420615E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 108( 2) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.7253918E-03 (-0.9111100E-03) number of electron 692.0000008 magnetization augmentation part 29.5133682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9760 0.9760 free energy = -0.142863673046E+04 energy without entropy= -0.142868496060E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 108( 3) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) : 0.5076353E-04 (-0.2176619E-04) number of electron 692.0000008 magnetization augmentation part 29.5132359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5039 0.9685 2.0394 free energy = -0.142863667969E+04 energy without entropy= -0.142868495117E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 108( 4) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.6475602E-09 (-0.1049646E-04) number of electron 692.0000008 magnetization augmentation part 29.5131589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.2760 0.9268 0.9268 free energy = -0.142863667969E+04 energy without entropy= -0.142868489577E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 108( 5) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1136941E-06 (-0.1887656E-05) 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0.008561 -0.000119 -0.006431 10.55955 1.49470 12.65102 -0.029080 -0.004714 0.015471 10.19132 1.94273 0.38073 0.017495 0.011560 0.017801 11.16243 2.40563 1.27112 -0.012842 -0.020445 -0.031874 12.50884 2.36111 0.90047 0.006695 0.009008 0.014513 12.88377 1.88845 13.18413 -0.017160 0.001954 0.012091 9.76699 3.39746 3.03736 -0.016029 0.007888 0.013239 8.80549 4.03700 2.24624 0.020020 -0.016801 0.002602 7.74138 4.71304 2.84999 0.005867 -0.000992 -0.009199 7.62645 4.75452 4.23784 0.010495 -0.007225 -0.027932 8.58255 4.09798 5.02520 0.007800 -0.002304 0.010803 9.64163 3.41937 4.43536 -0.028420 0.014118 -0.038604 5.39627 5.36970 5.41730 0.001773 0.005303 -0.003400 5.11933 6.50855 6.36710 -0.027108 -0.005644 0.005881 6.22717 7.36421 6.35795 -0.002345 0.012201 0.008454 7.17386 6.87675 5.33285 0.004832 -0.010425 -0.006134 6.37118 8.44518 7.22455 -0.020197 -0.001501 0.010030 5.30035 8.65051 8.08332 0.032756 -0.002815 -0.027431 4.14917 7.86128 8.04617 -0.008117 -0.010355 -0.000304 4.02622 6.75722 7.19925 0.020933 -0.007499 -0.017467 3.14885 8.47876 8.96358 -0.003106 0.004662 0.005016 5.10054 9.75107 9.05502 -0.027919 -0.028378 -0.008752 3.04045 10.76781 10.04024 -0.004656 0.012420 0.001140 1.67591 10.92404 9.77238 0.010227 -0.006991 0.004088 1.00845 12.09225 10.13109 -0.000726 0.007503 0.000302 1.71520 13.16895 10.67488 -0.000242 -0.003702 0.000252 3.04611 12.96980 11.05735 -0.005843 0.000464 0.002654 3.70179 11.77370 10.76664 -0.010261 -0.010149 -0.004129 1.51967 3.60874 10.06242 0.020864 0.005514 -0.014349 0.11196 3.05667 10.24323 -0.020000 0.020682 0.072549 12.57804 3.59488 9.27105 -0.006836 -0.006065 0.000858 12.96805 4.30084 8.18381 -0.065474 -0.011357 0.001884 0.90173 4.51034 7.88360 0.083671 -0.007274 -0.001231 1.86959 4.15138 8.75831 -0.041191 0.000930 -0.005008 11.08396 5.87655 7.98489 0.026898 -0.019619 -0.021707 10.87237 6.99750 7.06387 -0.008899 0.016445 0.006039 11.50901 6.70484 5.84906 -0.000550 -0.010465 -0.003193 12.29050 5.45628 6.03503 -0.018510 0.014867 0.012307 11.37966 7.52500 4.73094 -0.011615 0.014704 -0.004593 10.62411 8.67429 4.94286 0.014325 -0.021524 0.005323 10.10742 9.01244 6.19512 -0.014856 0.000120 0.009849 10.19004 8.18199 7.30079 0.000881 -0.009748 0.005549 9.32904 10.25908 6.06744 -0.024506 0.030413 0.034315 10.08854 9.65418 3.96156 -0.007596 0.008721 0.028328 8.61165 11.68896 4.18038 -0.003654 0.009051 0.014841 7.82359 11.58061 3.03071 0.014536 -0.026765 0.003347 7.04224 12.65664 2.60995 0.001230 0.007619 -0.001499 7.05032 0.37523 3.35184 0.004681 0.022017 0.022766 7.87991 0.49602 4.47262 0.003559 -0.008086 -0.007880 8.66095 12.90153 4.88174 0.019783 -0.029909 0.020645 5.59862 1.73308 1.95469 -0.023231 0.029886 -0.001529 4.41769 2.47231 2.07478 -0.001198 -0.004340 0.008451 3.75461 2.87628 0.91864 0.029110 -0.023895 0.025351 4.25242 2.53808 13.19530 -0.006950 -0.000973 -0.019292 5.43086 1.79859 13.09886 0.001139 -0.003618 0.003978 6.12404 1.40280 0.70360 0.020790 -0.016541 0.031706 12.08522 6.86212 11.02767 -0.011684 -0.036843 0.010809 3.38194 8.51203 1.87178 0.003253 -0.005763 0.007151 6.19498 2.15493 8.90158 0.004593 0.000563 -0.001799 8.42782 7.45944 12.39741 -0.005123 0.003409 -0.004049 13.38418 13.01806 4.43316 0.004706 -0.002173 -0.007346 12.26821 1.05711 10.94069 -0.002215 -0.009910 -0.034860 6.70510 5.62756 4.90488 -0.012746 0.023719 0.022237 3.74638 9.64908 9.49796 -0.013080 -0.003401 0.006132 12.04463 5.03346 7.38643 -0.027028 0.028921 0.005997 9.29876 10.56756 4.70401 0.012805 -0.009881 -0.008836 3.79926 11.11873 6.75218 0.000809 -0.003388 -0.004285 12.20303 4.84882 12.19206 0.008494 0.016878 0.001037 12.55055 8.96155 10.14384 0.000532 0.008396 -0.002964 3.07268 6.26979 2.49939 -0.002006 -0.014503 0.014278 3.33255 10.49548 0.61338 0.003170 0.015488 -0.000025 12.28926 11.47814 12.73825 0.010213 0.006976 -0.004124 7.72068 1.04095 10.29949 -0.009552 0.007122 0.001048 4.84018 3.83828 8.00468 0.002717 -0.000098 -0.007219 9.76689 5.75992 13.33968 0.005183 -0.000976 0.006857 6.54376 8.44911 11.38584 0.001980 0.011389 0.003138 10.91428 2.78793 2.58111 0.010124 0.000991 0.006450 11.92744 11.29706 5.07823 0.001359 0.004302 -0.002623 1.51977 1.25466 4.62800 0.002957 0.002552 -0.001735 10.33164 13.32317 10.34312 0.012356 0.012826 0.002580 2.30840 3.65953 11.01301 -0.008616 -0.001180 -0.010839 1.21725 0.98655 10.88910 -0.003624 0.000117 0.002757 4.69929 4.41939 5.12915 -0.017029 -0.013094 -0.005861 8.17513 7.43359 4.90372 -0.002117 0.001706 -0.005429 2.01461 8.07060 9.18574 -0.002194 -0.000376 0.003252 5.90783 10.59859 9.38607 0.021729 0.027783 0.015412 6.23898 1.45701 3.14996 -0.007823 0.005907 -0.009780 10.53974 5.67791 9.06976 0.001230 -0.004443 -0.006063 13.02754 4.88415 5.25176 0.007836 -0.013483 -0.005684 8.77617 10.88035 6.97274 0.016301 -0.019597 -0.023689 10.22892 9.66910 2.75394 0.003289 -0.000444 -0.027158 1.36826 9.90085 11.98518 0.001235 -0.003025 0.001302 1.03974 5.27460 0.51374 -0.000389 0.003813 0.002674 5.22485 10.37582 2.44120 0.012047 0.002871 -0.022428 5.40049 11.63599 4.57412 0.004640 0.006022 -0.002198 2.20805 9.25467 6.22336 -0.000008 0.008371 0.009639 2.04556 7.98451 4.09271 -0.012208 -0.009501 0.002709 6.51215 11.58686 6.74414 0.003071 0.001868 0.002588 7.53246 0.09939 7.77360 0.011962 0.004720 0.002552 3.62069 1.73313 8.56235 -0.001100 0.008874 0.003284 2.59464 13.16493 7.53904 -0.008520 -0.003740 0.000219 5.42670 6.22041 9.69024 0.002486 0.001494 0.000061 8.90927 3.30107 11.96064 -0.005530 -0.000759 -0.000640 10.26460 7.71988 0.79224 0.002101 0.001858 -0.000005 12.01349 9.44931 0.89365 0.003944 -0.001620 0.004507 10.22396 11.47860 11.08441 0.005005 -0.001041 -0.000613 8.48493 9.73658 10.94585 0.014183 0.004343 0.005251 1.27351 11.83992 0.15511 0.003571 -0.002519 -0.013659 1.81958 12.53076 2.47755 0.025704 0.000983 0.011318 11.08199 13.08164 3.26846 -0.010453 0.005958 0.012726 10.53622 12.29406 0.99205 -0.003682 -0.000995 -0.005000 1.48539 1.81059 7.65748 -0.002909 -0.002557 -0.001077 10.90572 12.23630 7.73797 -0.008393 -0.004334 -0.002284 9.79201 1.12585 11.97362 -0.006545 -0.009316 -0.013955 9.14169 1.90913 0.67199 0.005863 -0.002898 -0.002425 13.26820 2.67484 1.61886 -0.008697 -0.001557 0.000582 0.47138 1.84304 12.93393 0.018711 -0.003748 -0.003216 8.92399 4.07376 1.16698 -0.003504 0.003309 -0.009327 7.01472 5.24321 2.23274 -0.004279 0.002626 -0.002401 8.50332 4.14490 6.11320 -0.001265 -0.000950 0.019185 10.39943 2.91938 5.03931 0.014771 -0.006460 0.009628 7.24417 9.09771 7.23472 -0.007908 -0.004293 -0.002603 3.13425 6.13454 7.18475 0.001814 0.007247 -0.004511 1.09991 10.12474 9.31356 -0.005509 -0.005421 -0.000895 13.40909 12.11830 9.97350 0.003286 0.000846 -0.001512 3.57734 0.29883 11.57397 -0.001151 0.004645 0.000298 4.74259 11.65220 11.05347 0.002534 0.002621 0.005895 13.27265 3.36303 11.25964 0.013063 -0.009400 -0.041294 11.52249 3.44063 9.49291 0.014610 0.002885 -0.008058 1.16540 4.98721 6.93900 -0.005585 -0.005319 0.006087 2.92121 4.35519 8.56257 0.018010 -0.002373 -0.010075 11.80691 7.26968 3.76106 0.003166 -0.008303 -0.010896 9.74312 8.43169 8.26348 -0.001168 0.002555 -0.000848 7.79688 10.64061 2.48026 0.001456 -0.001011 -0.001908 6.39391 12.54431 1.74357 -0.018804 -0.007562 -0.024990 7.86845 1.43321 5.02427 -0.001967 0.015974 0.007966 9.28209 12.99171 5.77102 -0.003239 0.003183 -0.013879 4.05066 2.73418 3.06807 0.007572 -0.000109 0.011337 2.84086 3.46542 1.00838 -0.005580 0.008910 0.008588 5.82975 1.51005 12.12698 0.000534 -0.003505 -0.029385 7.05772 0.84821 0.61425 -0.014502 0.005748 -0.009824 11.30699 6.60415 10.41113 0.016855 0.005179 0.010489 3.71834 2.85430 12.30182 -0.006280 -0.001397 -0.006239 ----------------------------------------------------------------------------------- total drift: 0.009441 -0.012579 0.049238 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6366798062 eV energy without entropy= -1428.6849615386 energy(sigma->0) = -1428.65277372 d Force = 0.2751931E-04[-0.114E-03, 0.169E-03] d Energy = 0.9097168E-04-0.635E-04 d Force =-0.9843159E+00[-0.983E+00,-0.986E+00] d Ewald =-0.9843151E+00-0.809E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 109( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.9184788E-04 (-0.1617731E-01) number of electron 692.0000007 magnetization augmentation part 29.5132919 magnetization free energy = -0.142863677154E+04 energy without entropy= -0.142868507103E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 109( 2) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.2692401E-03 (-0.3317659E-03) number of electron 692.0000007 magnetization augmentation part 29.5133605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9705 0.9705 free energy = -0.142863704078E+04 energy without entropy= -0.142868534282E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 109( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1777271E-04 (-0.7329697E-05) number of electron 692.0000007 magnetization augmentation part 29.5133210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5106 0.9504 2.0707 free energy = -0.142863702301E+04 energy without entropy= -0.142868535410E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 109( 4) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.5934053E-06 (-0.3974481E-05) number of electron 692.0000007 magnetization augmentation part 29.5133210 magnetization free energy = -0.142863702360E+04 energy without entropy= -0.142868531193E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1544 2 -55.2499 3 -55.2676 4 -57.1728 5 -55.1145 6 -55.3192 7 -55.3338 8 -55.2191 9 -57.2591 10 -57.2801 11 -55.3708 12 -54.4516 13 -54.3342 14 -55.8846 15 -54.3858 16 -54.5032 17 -55.6876 18 -54.2666 19 -54.3681 20 -55.4057 21 -54.4218 22 -54.2586 23 -57.4260 24 -55.5354 25 -55.5302 26 -57.4675 27 -55.4335 28 -55.5387 29 -55.5079 30 -55.3557 31 -57.4050 32 -57.4459 33 -55.3194 34 -54.1297 35 -54.0792 36 -55.4453 37 -53.8927 38 -54.1522 39 -55.5876 40 -54.1528 41 -54.3231 42 -55.2701 43 -54.2821 44 -54.1423 45 -57.3207 46 -55.3463 47 -55.4250 48 -57.3107 49 -55.2924 50 -55.4963 51 -55.2689 52 -55.2138 53 -56.9583 54 -57.5114 55 -55.3809 56 -54.2106 57 -54.3032 58 -55.7141 59 -54.1845 60 -54.2820 61 -55.9902 62 -54.3978 63 -54.5677 64 -55.4098 65 -54.6696 66 -54.5136 67 -57.2279 68 -55.3985 69 -55.3969 70 -57.2885 71 -55.2406 72 -55.3395 73 -55.3893 74 -55.3198 75 -57.3266 76 -57.1709 77 -55.3139 78 -54.1804 79 -54.2364 80 -55.7590 81 -54.1464 82 -54.1939 83 -56.4691 84 -55.0573 85 -55.0454 86 -56.0623 87 -55.1969 88 -54.6366 89 -57.8921 90 -55.6172 91 -55.6216 92 -57.7351 93 -55.4280 94 -55.4581 95 -55.4373 96 -55.4170 97 -57.3588 98 -57.3106 99 -55.4557 100 -54.5514 101 -54.4361 102 -55.8760 103 -54.3213 104 -54.5283 105 -55.4708 106 -53.7977 107 -53.8613 108 -53.6520 109 -53.9803 110 -54.0572 111 -70.2702 112 -70.6374 113 -70.9069 114 -70.8775 115 -70.7016 116 -70.5799 117 -70.6055 118 -70.6967 119 -71.2026 120 -70.8093 121 -77.2734 122 -75.8464 123 -75.8179 124 -75.9622 125 -76.0153 126 -76.8749 127 -76.1005 128 -76.1881 129 -76.1426 130 -76.1499 131 -77.3111 132 -76.0985 133 -75.9463 134 -75.5383 135 -75.7677 136 -77.1955 137 -75.8586 138 -76.0243 139 -76.0100 140 -75.8827 141 -77.1463 142 -76.7141 143 -76.4609 144 -76.0704 145 -76.0038 146 -37.9636 147 -38.1310 148 -37.6415 149 -37.6494 150 -37.7706 151 -37.7888 152 -37.4802 153 -37.5267 154 -37.7658 155 -37.6642 156 -38.4083 157 -38.2194 158 -37.2841 159 -37.4142 160 -36.9787 161 -37.2903 162 -37.3420 163 -37.4431 164 -37.5911 165 -37.4549 166 -38.2996 167 -38.1309 168 -37.2488 169 -37.7283 170 -37.4158 171 -37.4526 172 -37.6412 173 -37.7310 174 -38.0371 175 -37.8705 176 -38.1815 177 -38.2665 178 -37.2776 179 -37.6853 180 -37.3825 181 -37.2076 182 -37.8866 183 -38.1192 184 -38.1981 185 -37.7581 186 -38.3422 187 -38.3735 188 -37.7107 189 -37.7609 190 -37.6096 191 -37.8157 192 -36.8877 193 -37.0665 194 -37.3345 195 -37.5802 196 -39.8368 197 -36.8045 E-fermi : -0.3999 XC(G=0): -7.3457 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0007 2.00000 2 -22.6779 2.00000 3 -22.6707 2.00000 4 -22.6248 2.00000 5 -22.6227 2.00000 6 -22.5746 2.00000 7 -22.5699 2.00000 8 -22.5412 2.00000 9 -22.4802 2.00000 10 -22.4484 2.00000 11 -22.4137 2.00000 12 -22.4018 2.00000 13 -22.3501 2.00000 14 -22.2964 2.00000 15 -22.2263 2.00000 16 -22.0990 2.00000 17 -22.0832 2.00000 18 -21.9859 2.00000 19 -21.9350 2.00000 20 -21.9108 2.00000 21 -21.8810 2.00000 22 -21.8660 2.00000 23 -21.7980 2.00000 24 -21.7424 2.00000 25 -21.5008 2.00000 26 -20.2870 2.00000 27 -19.9552 2.00000 28 -19.8909 2.00000 29 -19.8806 2.00000 30 -19.7783 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0.61322 0.001527 0.010065 0.001329 12.28992 11.47808 12.73801 0.015061 0.012337 -0.001564 7.71994 1.04102 10.30062 -0.007964 0.006749 -0.000684 4.84096 3.83862 8.00430 0.002524 -0.001597 -0.005903 9.76694 5.76035 13.34001 0.003805 -0.000027 0.005367 6.54437 8.44958 11.38511 0.002246 0.009856 0.004150 10.91396 2.78825 2.58096 0.014432 -0.002508 0.004061 11.92731 11.29717 5.07791 0.000651 0.002712 -0.003318 1.52009 1.25438 4.62813 0.001313 0.001869 -0.001738 10.33118 13.32351 10.34280 0.010406 0.012379 0.005250 2.30920 3.65856 11.01222 -0.015097 0.000324 -0.018950 1.21690 0.98617 10.88926 -0.004141 0.000004 0.001850 4.69861 4.41931 5.12875 -0.013282 -0.010276 -0.005166 8.17485 7.43343 4.90371 -0.002766 -0.000048 -0.006758 2.01428 8.07018 9.18546 -0.002242 0.001280 0.004767 5.90731 10.59859 9.38557 0.017506 0.021943 0.014039 6.23959 1.45715 3.14979 -0.006425 0.005051 -0.006885 10.53983 5.67778 9.07018 0.003651 -0.004078 -0.012452 13.02699 4.88387 5.25170 0.008007 -0.012592 -0.004047 8.77634 10.88023 6.97305 0.011031 -0.014176 -0.017946 10.22863 9.66906 2.75409 0.002295 -0.000428 -0.020995 1.36845 9.90065 11.98509 0.001235 -0.003745 0.001617 1.03980 5.27468 0.51458 -0.001007 0.003552 0.002073 5.22486 10.37603 2.44168 0.013066 0.003178 -0.024518 5.40065 11.63606 4.57432 0.007471 0.009129 -0.001714 2.20778 9.25549 6.22345 -0.002804 0.007181 0.013699 2.04519 7.98536 4.09298 -0.014443 -0.011908 0.002558 6.51226 11.58700 6.74433 0.001775 0.004337 0.003681 7.53262 0.09940 7.77389 0.011637 0.005383 0.003046 3.62092 1.73334 8.56272 -0.000277 0.008349 0.002957 2.59473 13.16522 7.53929 -0.004835 -0.003153 0.000455 5.42765 6.22096 9.68941 0.003298 0.000974 0.001059 8.90887 3.30128 11.96153 -0.004921 -0.001882 -0.000384 10.26454 7.72071 0.79243 0.001889 0.000854 0.000534 12.01355 9.44995 0.89391 0.003722 -0.001819 0.004345 10.22532 11.47848 11.08367 0.004946 -0.000698 -0.000586 8.48607 9.73668 10.94501 0.013657 0.004528 0.004751 1.27440 11.83981 0.15534 0.000541 -0.001356 -0.011716 1.82002 12.53066 2.47756 0.023635 0.000941 0.011465 11.08243 13.08184 3.26788 -0.013277 0.007169 0.015585 10.53682 12.29440 0.99155 -0.004183 -0.001036 -0.004864 1.48556 1.81015 7.65759 -0.004702 -0.004075 -0.000621 10.90542 12.23631 7.73754 -0.009118 -0.004630 -0.001757 9.79180 1.12619 11.97374 -0.008313 -0.010679 -0.016906 9.14149 1.90948 0.67179 0.005426 -0.003425 -0.002496 13.26821 2.67465 1.61863 -0.008898 -0.001055 0.001866 0.47114 1.84287 12.93394 0.019568 -0.003928 -0.003893 8.92377 4.07357 1.16676 -0.003863 0.003693 -0.010223 7.01433 5.24278 2.23222 -0.004700 0.003107 -0.002287 8.50296 4.14525 6.11283 -0.001171 -0.001186 0.016941 10.39934 2.91988 5.03911 0.012224 -0.004857 0.007548 7.24372 9.09748 7.23427 -0.007290 -0.003414 -0.002234 3.13369 6.13441 7.18457 0.003556 0.008186 -0.004994 1.09941 10.12451 9.31341 -0.005675 -0.006797 -0.001375 13.40861 12.11804 9.97346 0.003798 0.000501 -0.001501 3.57708 0.29852 11.57398 -0.002905 0.002550 -0.001162 4.74231 11.65186 11.05337 0.001250 0.002130 0.005382 13.27337 3.36283 11.25962 0.013003 -0.008975 -0.040071 11.52262 3.44062 9.49350 0.015095 0.003028 -0.007773 1.16515 4.98652 6.93850 -0.004555 -0.003946 0.003040 2.92137 4.35416 8.56153 0.015322 -0.002640 -0.009758 11.80657 7.26941 3.76113 0.003306 -0.008483 -0.011124 9.74299 8.43173 8.26372 -0.001618 0.003260 0.000070 7.79694 10.64056 2.48072 0.001097 -0.003367 -0.003491 6.39420 12.54437 1.74374 -0.018910 -0.007475 -0.024814 7.86888 1.43332 5.02443 -0.002197 0.012245 0.005388 9.28210 12.99152 5.77132 -0.002396 0.003925 -0.012861 4.05138 2.73476 3.06849 0.009028 -0.000950 0.009498 2.84097 3.46550 1.00918 -0.007172 0.010440 0.009416 5.82863 1.50934 12.12729 0.002733 -0.004463 -0.035912 7.05741 0.84805 0.61396 -0.013045 0.004823 -0.010424 11.30745 6.60360 10.41133 0.013350 0.004348 0.008274 3.71741 2.85387 12.30237 -0.006477 -0.001633 -0.005707 ----------------------------------------------------------------------------------- total drift: 0.017040 -0.016319 0.047096 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6370236011 eV energy without entropy= -1428.6853119334 energy(sigma->0) = -1428.65311971 d Force = 0.3027566E-03[ 0.258E-03, 0.348E-03] d Energy = 0.3437950E-03-0.410E-04 d Force =-0.4562623E+00[-0.456E+00,-0.457E+00] d Ewald =-0.4562625E+00 0.234E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000344 1 .order -0.000303 -0.000348 -0.000258 (g-gl).g = 0.562E-02 g.g = 0.536E-02 gl.gl = 0.269E-02 g(Force) = 0.536E-02 g(Stress)= 0.000E+00 ortho =-0.421E-03 gamma = 2.08683 trial = 0.07764 opt step = 0.29979 (harmonic = 0.29979) maximal distance =0.00524512 next E = -1428.637351 (d E = -0.00067) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 110( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1354823E-02 (-0.1323160E+00) number of electron 692.0000005 magnetization augmentation part 29.5135070 magnetization free energy = -0.142863566818E+04 energy without entropy= -0.142868406654E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 110( 2) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.2153624E-02 (-0.2698063E-02) number of electron 692.0000005 magnetization augmentation part 29.5137908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9669 0.9669 free energy = -0.142863782181E+04 energy without entropy= -0.142868618444E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 110( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.1527858E-03 (-0.6178823E-04) number of electron 692.0000005 magnetization augmentation part 29.5136165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 0.9551 2.0513 free energy = -0.142863766902E+04 energy without entropy= -0.142868611176E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 110( 4) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1871391E-05 (-0.3386114E-04) number of electron 692.0000005 magnetization augmentation part 29.5134325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3502 2.2642 0.8933 0.8933 free energy = -0.142863767089E+04 energy without entropy= -0.142868596661E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 110( 5) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.6308255E-06 (-0.6493146E-05) number of electron 692.0000005 magnetization augmentation part 29.5134325 magnetization free energy = -0.142863767026E+04 energy without entropy= -0.142868607080E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1540 2 -55.2498 3 -55.2673 4 -57.1728 5 -55.1145 6 -55.3197 7 -55.3340 8 -55.2192 9 -57.2591 10 -57.2803 11 -55.3705 12 -54.4510 13 -54.3333 14 -55.8854 15 -54.3849 16 -54.5025 17 -55.6881 18 -54.2667 19 -54.3682 20 -55.4055 21 -54.4217 22 -54.2585 23 -57.4260 24 -55.5352 25 -55.5297 26 -57.4674 27 -55.4332 28 -55.5384 29 -55.5080 30 -55.3557 31 -57.4047 32 -57.4453 33 -55.3186 34 -54.1294 35 -54.0781 36 -55.4442 37 -53.8922 38 -54.1523 39 -55.5880 40 -54.1530 41 -54.3233 42 -55.2703 43 -54.2822 44 -54.1427 45 -57.3209 46 -55.3463 47 -55.4249 48 -57.3115 49 -55.2923 50 -55.4960 51 -55.2689 52 -55.2140 53 -56.9583 54 -57.5114 55 -55.3802 56 -54.2098 57 -54.3026 58 -55.7136 59 -54.1844 60 -54.2815 61 -55.9884 62 -54.3961 63 -54.5664 64 -55.4091 65 -54.6692 66 -54.5129 67 -57.2281 68 -55.3982 69 -55.3963 70 -57.2885 71 -55.2407 72 -55.3394 73 -55.3885 74 -55.3191 75 -57.3255 76 -57.1705 77 -55.3139 78 -54.1801 79 -54.2362 80 -55.7584 81 -54.1465 82 -54.1939 83 -56.4703 84 -55.0584 85 -55.0458 86 -56.0637 87 -55.1975 88 -54.6378 89 -57.8930 90 -55.6179 91 -55.6219 92 -57.7362 93 -55.4284 94 -55.4582 95 -55.4372 96 -55.4171 97 -57.3599 98 -57.3104 99 -55.4567 100 -54.5515 101 -54.4370 102 -55.8778 103 -54.3231 104 -54.5288 105 -55.4720 106 -53.7972 107 -53.8600 108 -53.6516 109 -53.9785 110 -54.0568 111 -70.2709 112 -70.6389 113 -70.9077 114 -70.8763 115 -70.7034 116 -70.5801 117 -70.6068 118 -70.6972 119 -71.2060 120 -70.8108 121 -77.2764 122 -75.8461 123 -75.8174 124 -75.9616 125 -76.0141 126 -76.8750 127 -76.1006 128 -76.1868 129 -76.1419 130 -76.1496 131 -77.3085 132 -76.0980 133 -75.9471 134 -75.5383 135 -75.7670 136 -77.1956 137 -75.8594 138 -76.0230 139 -76.0095 140 -75.8801 141 -77.1499 142 -76.7142 143 -76.4611 144 -76.0743 145 -76.0010 146 -37.9625 147 -38.1314 148 -37.6426 149 -37.6526 150 -37.7740 151 -37.7908 152 -37.4785 153 -37.5264 154 -37.7647 155 -37.6617 156 -38.4068 157 -38.2209 158 -37.2844 159 -37.4138 160 -36.9798 161 -37.2917 162 -37.3394 163 -37.4418 164 -37.5939 165 -37.4562 166 -38.2982 167 -38.1320 168 -37.2507 169 -37.7295 170 -37.4170 171 -37.4532 172 -37.6420 173 -37.7304 174 -38.0348 175 -37.8680 176 -38.1827 177 -38.2643 178 -37.2780 179 -37.6844 180 -37.3801 181 -37.2062 182 -37.8883 183 -38.1188 184 -38.2011 185 -37.7564 186 -38.3424 187 -38.3748 188 -37.7129 189 -37.7615 190 -37.6072 191 -37.8175 192 -36.8844 193 -37.0676 194 -37.3375 195 -37.5806 196 -39.8394 197 -36.8026 E-fermi : -0.4002 XC(G=0): -7.3457 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9999 2.00000 2 -22.6787 2.00000 3 -22.6764 2.00000 4 -22.6245 2.00000 5 -22.6208 2.00000 6 -22.5731 2.00000 7 -22.5729 2.00000 8 -22.5428 2.00000 9 -22.4793 2.00000 10 -22.4494 2.00000 11 -22.4115 2.00000 12 -22.4007 2.00000 13 -22.3485 2.00000 14 -22.2979 2.00000 15 -22.2270 2.00000 16 -22.0984 2.00000 17 -22.0819 2.00000 18 -21.9869 2.00000 19 -21.9351 2.00000 20 -21.9077 2.00000 21 -21.8779 2.00000 22 -21.8648 2.00000 23 -21.7988 2.00000 24 -21.7427 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2.00000 75 -13.9307 2.00000 76 -13.8705 2.00000 77 -13.7156 2.00000 78 -13.6498 2.00000 79 -13.4949 2.00000 80 -13.3870 2.00000 81 -13.0488 2.00000 82 -12.9264 2.00000 83 -12.8935 2.00000 84 -12.7872 2.00000 85 -12.6649 2.00000 86 -12.5746 2.00000 87 -12.5517 2.00000 88 -12.5102 2.00000 89 -12.4502 2.00000 90 -12.2905 2.00000 91 -12.1777 2.00000 92 -12.0088 2.00000 93 -11.9703 2.00000 94 -11.7521 2.00000 95 -11.7040 2.00000 96 -11.6278 2.00000 97 -11.4722 2.00000 98 -11.4579 2.00000 99 -11.3291 2.00000 100 -11.2093 2.00000 101 -11.1723 2.00000 102 -11.0748 2.00000 103 -11.0487 2.00000 104 -10.9955 2.00000 105 -10.9859 2.00000 106 -10.9014 2.00000 107 -10.8341 2.00000 108 -10.6959 2.00000 109 -10.6591 2.00000 110 -10.5741 2.00000 111 -10.5521 2.00000 112 -10.5335 2.00000 113 -10.4228 2.00000 114 -10.3807 2.00000 115 -10.3428 2.00000 116 -10.2731 2.00000 117 -10.2666 2.00000 118 -10.2084 2.00000 119 -10.1858 2.00000 120 -10.1121 2.00000 121 -10.0574 2.00000 122 -10.0070 2.00000 123 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1175.16490 Hartree 6015.11104 9690.81333 6601.72719 -287.65467 1161.95212 239.05208 E(xc) -2772.89919 -2774.63255 -2771.94444 1.07992 5.78360 5.00612 Local -10816.96029-18523.56245-12456.84794 461.52128 -3359.23655 -1332.08569 n-local -1259.71913 -1258.91913 -1258.60618 -8.32526 0.21977 -5.32258 augment 137.09646 139.34410 140.83775 -0.39042 2.27034 0.17555 Kinetic 11615.06226 11706.33486 11657.72299 -19.07029 -80.92752 -77.52339 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8253223 -15.6671910 -17.8994924 2.0169398 -1.1123406 4.4669932 in kB -12.9297608 -10.2178935 -11.6737651 1.3154161 -0.7254509 2.9133022 external PRESSURE = -11.6071398 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 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-0.006009 -0.003020 -0.002777 ----------------------------------------------------------------------------------- total drift: 0.007802 -0.016108 0.039103 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6376702633 eV energy without entropy= -1428.6860708007 energy(sigma->0) = -1428.65380378 d Force = 0.5356837E-03[ 0.334E-03, 0.737E-03] d Energy = 0.6466621E-03-0.111E-03 d Force =-0.1297234E+01[-0.129E+01,-0.130E+01] d Ewald =-0.1297234E+01-0.719E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 111( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8273524E-02 (-0.5288846E+00) number of electron 692.0000005 magnetization augmentation part 29.5139164 magnetization free energy = -0.142862939737E+04 energy without entropy= -0.142867790807E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 111( 2) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.8659233E-02 (-0.1080605E-01) number of electron 692.0000005 magnetization augmentation part 29.5147134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9658 0.9658 free energy = -0.142863805660E+04 energy without entropy= -0.142868652282E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 111( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.6136503E-03 (-0.2443328E-03) number of electron 692.0000005 magnetization augmentation part 29.5141567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5052 0.9577 2.0527 free energy = -0.142863744295E+04 energy without entropy= -0.142868605073E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 111( 4) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2897665E-05 (-0.1334780E-03) number of electron 692.0000005 magnetization augmentation part 29.5137577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 2.2622 0.8975 0.8975 free energy = -0.142863744585E+04 energy without entropy= -0.142868575385E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 111( 5) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.2105342E-05 (-0.2559001E-04) number of electron 692.0000005 magnetization augmentation part 29.5140056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2750 2.3598 1.0391 1.0391 0.6621 free energy = -0.142863744374E+04 energy without entropy= -0.142868595545E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 111( 6) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.4025336E-05 (-0.6110080E-05) number of electron 692.0000005 magnetization augmentation part 29.5140056 magnetization free energy = -0.142863743972E+04 energy without entropy= -0.142868589507E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1539 2 -55.2498 3 -55.2668 4 -57.1724 5 -55.1145 6 -55.3206 7 -55.3342 8 -55.2198 9 -57.2593 10 -57.2807 11 -55.3705 12 -54.4500 13 -54.3323 14 -55.8873 15 -54.3837 16 -54.5016 17 -55.6893 18 -54.2671 19 -54.3685 20 -55.4050 21 -54.4216 22 -54.2584 23 -57.4258 24 -55.5349 25 -55.5285 26 -57.4666 27 -55.4323 28 -55.5374 29 -55.5080 30 -55.3557 31 -57.4041 32 -57.4444 33 -55.3182 34 -54.1288 35 -54.0771 36 -55.4445 37 -53.8926 38 -54.1529 39 -55.5907 40 -54.1553 41 -54.3248 42 -55.2724 43 -54.2821 44 -54.1438 45 -57.3217 46 -55.3464 47 -55.4245 48 -57.3131 49 -55.2919 50 -55.4957 51 -55.2694 52 -55.2149 53 -56.9592 54 -57.5115 55 -55.3810 56 -54.2096 57 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0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3839.54302 105.69285 -2814.38565 -141.42711 2268.38172 1180.12343 Hartree 6012.26788 9689.42520 6608.47284 -285.58741 1161.45271 241.55931 E(xc) -2772.93066 -2774.65982 -2771.93392 1.08795 5.78298 5.01801 Local -10808.29072-18518.99931-12475.14054 455.93598 -3358.17861 -1339.20027 n-local -1259.71287 -1258.96767 -1258.69822 -8.32860 0.22652 -5.32693 augment 137.09658 139.34255 140.83851 -0.39717 2.26915 0.16331 Kinetic 11615.36497 11706.67321 11657.39550 -19.34914 -80.92818 -77.83362 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9334377 -15.6786068 -17.6370897 1.9345003 -0.9937096 4.5032472 in kB -13.0002720 -10.2253388 -11.5026302 1.2616504 -0.6480817 2.9369464 external PRESSURE = -11.5760803 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.506E+02 -.126E+02 -.781E+02 0.541E+02 0.138E+02 0.804E+02 -.349E+01 -.117E+01 -.230E+01 0.316E-03 0.270E-03 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0.78421 12.50029 2.15060 0.030659 0.000761 0.006601 13.21765 12.80312 3.03246 -0.021116 0.026178 0.023721 11.88791 12.78739 2.58948 0.019521 -0.017493 -0.010762 11.57832 12.35997 1.31520 0.042265 -0.014614 -0.054824 12.54369 12.32562 5.32112 -0.019685 -0.014394 0.047240 12.59937 13.03407 6.60586 0.005733 0.009910 -0.023691 0.19151 0.47329 6.54685 0.005651 -0.007655 0.001197 0.68083 0.52555 5.12469 0.011749 -0.001563 0.014036 0.61500 1.15367 7.68531 0.028774 0.030611 -0.028078 13.30962 0.95572 8.82986 -0.014825 -0.014965 0.016438 12.13827 0.20381 8.80032 -0.005358 0.000010 0.012743 11.77088 12.89686 7.70803 0.009047 0.015101 0.004631 11.43919 0.31631 10.09417 0.014269 -0.025887 -0.065183 0.03961 1.47970 10.24396 0.032501 0.012483 0.020880 11.90757 1.47745 12.25502 0.001867 -0.031263 -0.033066 10.55827 1.49663 12.65064 -0.029301 -0.006938 -0.005129 10.18944 1.94418 0.37949 0.012127 0.018600 0.039059 11.16011 2.40580 1.26988 0.034289 0.010882 0.003198 12.50759 2.36058 0.89957 -0.038963 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0.016705 0.008569 1.00401 12.08895 10.13046 0.014649 0.013053 0.007719 1.71111 13.16548 10.67482 0.032143 -0.017833 0.008679 3.04284 12.96642 11.05699 -0.003544 -0.013249 0.001404 3.69863 11.76964 10.76584 -0.031243 0.013125 -0.004067 1.52346 3.60240 10.05613 0.065180 0.006497 0.066400 0.11544 3.05426 10.24259 -0.045043 0.007235 0.050624 12.57894 3.59350 9.27349 -0.016064 0.009664 -0.017888 12.96577 4.29784 8.18410 0.043818 -0.001370 -0.018995 0.90231 4.50501 7.87911 -0.077182 -0.016836 0.005097 1.86996 4.14459 8.75082 0.055885 -0.016663 0.047082 11.08369 5.87453 7.98738 -0.008768 0.029011 0.004136 10.87147 6.99776 7.06712 0.010843 -0.032593 -0.017856 11.50664 6.70404 5.85063 -0.004042 -0.011290 0.025480 12.28733 5.45437 6.03625 -0.019138 0.029435 -0.020373 11.37731 7.52350 4.73163 -0.006675 -0.002365 0.006694 10.62271 8.67305 4.94338 -0.006111 -0.017136 0.048035 10.10663 9.01109 6.19647 -0.022557 0.002537 0.025676 10.18900 8.18216 7.30370 0.015441 -0.019438 -0.026437 9.32794 10.25826 6.07041 0.046750 -0.039984 -0.031190 10.08571 9.65313 3.96397 0.024057 -0.001327 -0.053826 8.61220 11.68829 4.18331 0.004520 -0.003701 0.019591 7.82484 11.57977 3.03398 -0.014064 0.021996 -0.015287 7.04480 12.65728 2.61180 0.018053 -0.048302 -0.012516 7.05443 0.37535 3.35262 -0.021393 0.054629 0.003068 7.88300 0.49590 4.47341 0.020129 0.034621 0.043082 8.66250 12.90087 4.88407 0.009945 -0.025962 0.013711 5.60160 1.73425 1.95583 -0.017260 0.018971 -0.042220 4.42243 2.47502 2.07791 -0.029451 0.014535 0.061180 3.75515 2.87775 0.92419 0.025549 -0.036769 0.012588 4.24606 2.53561 13.19988 0.032513 -0.010068 -0.041964 5.42493 1.79560 13.10055 -0.050916 0.021146 0.036378 6.12193 1.40171 0.70261 0.021313 -0.014400 0.074105 12.08710 6.85833 11.03060 0.008826 -0.013539 0.018028 3.37995 8.51503 1.87590 0.006897 -0.021487 -0.009470 6.19668 2.15701 8.90430 0.019790 0.010084 -0.004290 8.43165 7.46437 12.39545 -0.007515 -0.006965 -0.007236 13.38522 13.01711 4.43242 0.024960 0.011981 -0.024362 12.26558 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4.07196 1.16488 -0.005847 0.007199 -0.019103 7.01103 5.23914 2.22773 -0.008882 0.007869 -0.002549 8.49989 4.14818 6.10970 -0.000283 -0.003112 -0.002733 10.39857 2.92411 5.03736 -0.009576 0.008884 -0.010851 7.23982 9.09552 7.23036 -0.003094 0.003334 0.001056 3.12884 6.13333 7.18304 0.017762 0.015207 -0.009316 1.09514 10.12254 9.31209 -0.007780 -0.019285 -0.006184 13.40448 12.11582 9.97314 0.008195 -0.002643 -0.001763 3.57488 0.29584 11.57409 -0.018527 -0.017069 -0.014389 4.73993 11.64898 11.05254 -0.010412 -0.002930 0.000544 13.27957 3.36107 11.25950 0.013584 -0.006385 -0.031231 11.52372 3.44052 9.49855 0.020137 0.003850 -0.005091 1.16300 4.98055 6.93422 0.004918 0.007693 -0.023452 2.92267 4.34532 8.55256 -0.007851 -0.005130 -0.007288 11.80367 7.26706 3.76173 0.004480 -0.010089 -0.012230 9.74186 8.43211 8.26581 -0.005148 0.009171 0.008413 7.79746 10.64013 2.48465 -0.000823 -0.023905 -0.017193 6.39671 12.54495 1.74514 -0.016915 -0.006675 -0.022239 7.87252 1.43422 5.02575 -0.003785 -0.020847 -0.016880 9.28215 12.98986 5.77393 0.006304 0.009914 -0.002947 4.05753 2.73970 3.07211 0.022508 -0.009207 -0.007875 2.84192 3.46622 1.01602 -0.020964 0.023870 0.016694 5.81904 1.50333 12.12997 0.021033 -0.013359 -0.091878 7.05471 0.84667 0.61153 -0.002166 -0.002828 -0.015734 11.31138 6.59882 10.41300 -0.014482 -0.003053 -0.009551 3.70945 2.85020 12.30715 -0.005637 -0.005478 0.002120 ----------------------------------------------------------------------------------- total drift: -0.011393 -0.000485 0.026975 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6374397195 eV energy without entropy= -1428.6858950687 energy(sigma->0) = -1428.65359150 d Force =-0.3091642E-03[-0.129E-02, 0.668E-03] d Energy =-0.2305438E-03-0.786E-04 d Force =-0.2557915E+01[-0.253E+01,-0.258E+01] d Ewald =-0.2557919E+01 0.449E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 112( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2993086E-02 (-0.2289229E+00) number of electron 692.0000004 magnetization augmentation part 29.5137580 magnetization free energy = -0.142863445066E+04 energy without entropy= -0.142868283014E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 112( 2) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.3658716E-02 (-0.4645115E-02) number of electron 692.0000004 magnetization augmentation part 29.5137576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9617 0.9617 free energy = -0.142863810938E+04 energy without entropy= -0.142868651936E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 112( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.2803077E-03 (-0.1071764E-03) number of electron 692.0000004 magnetization augmentation part 29.5136981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4976 0.9587 2.0365 free energy = -0.142863782907E+04 energy without entropy= -0.142868614426E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 112( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.7724091E-05 (-0.5847600E-04) number of electron 692.0000004 magnetization augmentation part 29.5138559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 2.2475 0.8993 0.8993 free energy = -0.142863782134E+04 energy without entropy= -0.142868633081E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 112( 5) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.2316519E-06 (-0.1132302E-04) number of electron 692.0000004 magnetization augmentation part 29.5137191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2711 2.3433 1.0374 1.0374 0.6662 free energy = -0.142863782111E+04 energy without entropy= -0.142868619415E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 112( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1620174E-05 (-0.2379469E-05) number of electron 692.0000004 magnetization augmentation part 29.5137191 magnetization free energy = -0.142863781949E+04 energy without entropy= -0.142868622761E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1542 2 -55.2499 3 -55.2671 4 -57.1725 5 -55.1144 6 -55.3199 7 -55.3340 8 -55.2196 9 -57.2594 10 -57.2806 11 -55.3711 12 -54.4515 13 -54.3341 14 -55.8870 15 -54.3854 16 -54.5030 17 -55.6886 18 -54.2669 19 -54.3684 20 -55.4056 21 -54.4218 22 -54.2585 23 -57.4252 24 -55.5344 25 -55.5286 26 -57.4664 27 -55.4322 28 -55.5372 29 -55.5073 30 -55.3551 31 -57.4039 32 -57.4446 33 -55.3183 34 -54.1288 35 -54.0781 36 -55.4453 37 -53.8927 38 -54.1522 39 -55.5894 40 -54.1545 41 -54.3244 42 -55.2715 43 -54.2820 44 -54.1430 45 -57.3215 46 -55.3464 47 -55.4248 48 -57.3121 49 -55.2922 50 -55.4960 51 -55.2692 52 -55.2147 53 -56.9590 54 -57.5110 55 -55.3811 56 -54.2104 57 -54.3032 58 -55.7143 59 -54.1848 60 -54.2818 61 -55.9881 62 -54.3960 63 -54.5666 64 -55.4094 65 -54.6688 66 -54.5124 67 -57.2288 68 -55.3980 69 -55.3954 70 -57.2879 71 -55.2399 72 -55.3390 73 -55.3878 74 -55.3191 75 -57.3252 76 -57.1692 77 -55.3135 78 -54.1802 79 -54.2363 80 -55.7577 81 -54.1457 82 -54.1933 83 -56.4707 84 -55.0587 85 -55.0457 86 -56.0639 87 -55.1981 88 -54.6388 89 -57.8939 90 -55.6182 91 -55.6217 92 -57.7367 93 -55.4284 94 -55.4582 95 -55.4370 96 -55.4175 97 -57.3612 98 -57.3100 99 -55.4568 100 -54.5514 101 -54.4368 102 -55.8778 103 -54.3238 104 -54.5295 105 -55.4716 106 -53.7967 107 -53.8596 108 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6.99766 7.06584 0.002925 -0.013339 -0.008970 11.50757 6.70436 5.85002 -0.003323 -0.011413 0.014191 12.28858 5.45512 6.03577 -0.019102 0.024410 -0.006667 11.37823 7.52409 4.73136 -0.007795 0.003574 0.001895 10.62326 8.67354 4.94318 0.001458 -0.019040 0.031197 10.10694 9.01162 6.19594 -0.019232 0.001860 0.019584 10.18941 8.18210 7.30256 0.009985 -0.015485 -0.014255 9.32837 10.25858 6.06924 0.018647 -0.012475 -0.004703 10.08682 9.65354 3.96302 0.010489 0.002688 -0.021140 8.61199 11.68855 4.18216 0.001472 0.001325 0.017494 7.82435 11.58010 3.03269 -0.002375 0.002768 -0.007111 7.04380 12.65703 2.61108 0.011491 -0.024870 -0.008207 7.05282 0.37530 3.35232 -0.010738 0.041237 0.011319 7.88179 0.49594 4.47310 0.014186 0.017897 0.022506 8.66189 12.90113 4.88315 0.013337 -0.027638 0.016672 5.60043 1.73379 1.95539 -0.020259 0.024040 -0.025669 4.42057 2.47396 2.07668 -0.018439 0.007174 0.040663 3.75494 2.87717 0.92201 0.027053 -0.032113 0.016279 4.24856 2.53658 13.19808 0.015236 -0.007503 -0.031289 5.42726 1.79677 13.09989 -0.031672 0.010215 0.023662 6.12276 1.40214 0.70300 0.020291 -0.015528 0.057854 12.08636 6.85982 11.02945 0.001028 -0.022757 0.015278 3.38073 8.51385 1.87428 0.005527 -0.014888 -0.002218 6.19601 2.15619 8.90324 0.013667 0.006525 -0.003284 8.43015 7.46244 12.39622 -0.005882 -0.002281 -0.005688 13.38481 13.01748 4.43271 0.017046 0.006169 -0.017721 12.26661 1.05676 10.93962 0.000777 0.013358 -0.008166 6.70160 5.62709 4.90168 -0.012422 0.025914 0.013925 3.74390 9.64728 9.49701 -0.005193 -0.012188 -0.003769 12.04371 5.03261 7.38704 -0.030270 0.017132 0.024406 9.29846 10.56664 4.70570 -0.008250 0.014007 -0.008205 3.80016 11.12112 6.75313 -0.009982 -0.011493 0.012600 12.20517 4.84727 12.19400 0.002197 0.001999 0.004401 12.55179 8.95915 10.14486 -0.006494 0.006582 -0.008193 3.07122 6.27159 2.50328 -0.003078 0.007870 0.000555 3.33469 10.49549 0.61243 -0.002649 -0.015438 0.005531 12.29308 11.47779 12.73686 0.041270 0.036739 0.013229 7.71638 1.04132 10.30609 -0.007686 0.005392 0.000063 4.84469 3.84029 8.00243 0.008412 -0.005138 -0.005215 9.76723 5.76242 13.34161 -0.003932 0.007641 0.000060 6.54729 8.45185 11.38157 0.008029 0.006556 0.002314 10.91244 2.78980 2.58026 0.032071 -0.015252 -0.012367 11.92667 11.29770 5.07639 -0.002456 -0.002436 -0.009205 1.52161 1.25307 4.62872 -0.003549 -0.003099 -0.000374 10.32893 13.32519 10.34123 -0.002683 0.013875 0.014121 2.31307 3.65392 11.00842 -0.040267 -0.001195 -0.063591 1.21521 0.98433 10.89001 -0.010683 -0.007399 -0.003804 4.69535 4.41894 5.12681 -0.004832 0.001874 -0.006944 8.17350 7.43264 4.90367 -0.010678 -0.011437 -0.012818 2.01273 8.06814 9.18410 -0.007614 0.003127 0.009233 5.90483 10.59856 9.38316 -0.006425 -0.003104 0.002839 6.24249 1.45782 3.14899 0.004223 0.007501 0.014849 10.54030 5.67714 9.07222 0.015903 -0.004698 -0.037804 13.02434 4.88253 5.25143 0.003470 -0.011610 0.003032 8.77716 10.87968 6.97453 -0.011601 0.009694 0.011273 10.22723 9.66886 2.75480 -0.004760 -0.000592 0.008749 1.36933 9.89969 11.98466 0.001436 -0.007783 0.003439 1.04011 5.27509 0.51865 -0.003813 0.002264 -0.000386 5.22492 10.37703 2.44398 0.018246 0.004502 -0.034609 5.40141 11.63644 4.57526 0.021724 0.024047 0.000695 2.20647 9.25946 6.22389 -0.016311 0.001742 0.033474 2.04346 7.98946 4.09427 -0.025129 -0.023144 0.001916 6.51277 11.58766 6.74525 -0.004263 0.016235 0.009225 7.53340 0.09945 7.77530 0.010548 0.008509 0.005664 3.62202 1.73431 8.56449 0.004022 0.005717 0.001555 2.59517 13.16661 7.54051 0.013226 -0.000249 0.001728 5.43222 6.22357 9.68541 0.007907 -0.001676 0.005595 8.90695 3.30226 11.96580 -0.001842 -0.007370 0.001339 10.26424 7.72470 0.79331 0.001279 -0.003431 0.003008 12.01386 9.45303 0.89513 0.003492 -0.003027 0.003709 10.23186 11.47790 11.08012 0.005582 0.000945 -0.001458 8.49157 9.73715 10.94095 0.011814 0.005477 0.002041 1.27868 11.83925 0.15645 -0.012818 0.003800 -0.002629 1.82215 12.53019 2.47759 0.014084 0.000508 0.012065 11.08454 13.08278 3.26507 -0.026039 0.013072 0.028594 10.53971 12.29603 0.98912 -0.005902 -0.000727 -0.004404 1.48639 1.80803 7.65815 -0.013323 -0.011862 0.001618 10.90396 12.23633 7.73549 -0.012046 -0.005826 0.001017 9.79080 1.12787 11.97435 -0.017170 -0.017409 -0.031142 9.14050 1.91114 0.67087 0.003504 -0.005963 -0.002980 13.26826 2.67375 1.61751 -0.009706 0.001145 0.007938 0.46999 1.84204 12.93400 0.023940 -0.004833 -0.007022 8.92268 4.07267 1.16571 -0.005084 0.005650 -0.014914 7.01248 5.24074 2.22970 -0.006865 0.005384 -0.002181 8.50124 4.14689 6.11107 -0.000715 -0.002206 0.006164 10.39891 2.92225 5.03813 0.000249 0.002878 -0.002585 7.24153 9.09638 7.23208 -0.004681 0.000744 -0.000465 3.13097 6.13381 7.18371 0.011695 0.012372 -0.007463 1.09701 10.12341 9.31267 -0.006751 -0.013610 -0.003863 13.40629 12.11679 9.97328 0.006457 -0.001329 -0.001514 3.57585 0.29701 11.57404 -0.011467 -0.008161 -0.008306 4.74097 11.65024 11.05290 -0.005080 -0.000822 0.002836 13.27685 3.36184 11.25955 0.013477 -0.007487 -0.034948 11.52323 3.44056 9.49633 0.017755 0.003561 -0.006158 1.16395 4.98317 6.93610 0.000898 0.002117 -0.011817 2.92210 4.34920 8.55650 0.002259 -0.004651 -0.008712 11.80494 7.26809 3.76146 0.003880 -0.009461 -0.011866 9.74236 8.43194 8.26489 -0.003522 0.006547 0.004639 7.79723 10.64032 2.48292 0.000018 -0.014960 -0.011093 6.39561 12.54469 1.74452 -0.017782 -0.006893 -0.023510 7.87092 1.43383 5.02517 -0.003054 -0.006418 -0.007257 9.28213 12.99059 5.77279 0.002333 0.007240 -0.007356 4.05483 2.73753 3.07052 0.016977 -0.005411 -0.000565 2.84151 3.46591 1.01302 -0.014640 0.017950 0.013341 5.82325 1.50597 12.12880 0.012841 -0.009713 -0.067207 7.05589 0.84728 0.61260 -0.007178 0.000516 -0.013226 11.30965 6.60092 10.41227 -0.002327 0.000024 -0.001633 3.71294 2.85181 12.30506 -0.006028 -0.004074 -0.001048 ----------------------------------------------------------------------------------- total drift: -0.002801 -0.012563 0.025786 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6378194914 eV energy without entropy= -1428.6862276059 energy(sigma->0) = -1428.65395553 d Force = 0.3671417E-03[-0.112E-03, 0.847E-03] d Energy = 0.3797719E-03-0.126E-04 d Force = 0.1678138E+01[ 0.169E+01, 0.167E+01] d Ewald = 0.1678141E+01-0.316E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 113( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3279936E-03 (-0.3086508E-01) number of electron 692.0000005 magnetization augmentation part 29.5140559 magnetization free energy = -0.142863814911E+04 energy without entropy= -0.142868646689E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 113( 2) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.4927653E-03 (-0.6322914E-03) number of electron 692.0000005 magnetization augmentation part 29.5141800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9561 0.9561 free energy = -0.142863864187E+04 energy without entropy= -0.142868691654E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 113( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.4196808E-04 (-0.1530995E-04) number of electron 692.0000005 magnetization augmentation part 29.5141101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4749 0.9628 1.9869 free energy = -0.142863859990E+04 energy without entropy= -0.142868691219E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 113( 4) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.2593733E-05 (-0.8083906E-05) number of electron 692.0000005 magnetization augmentation part 29.5141101 magnetization free energy = -0.142863859731E+04 energy without entropy= -0.142868681754E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1533 2 -55.2497 3 -55.2671 4 -57.1735 5 -55.1145 6 -55.3201 7 -55.3341 8 -55.2193 9 -57.2594 10 -57.2814 11 -55.3710 12 -54.4514 13 -54.3337 14 -55.8860 15 -54.3853 16 -54.5032 17 -55.6886 18 -54.2666 19 -54.3684 20 -55.4054 21 -54.4217 22 -54.2585 23 -57.4253 24 -55.5344 25 -55.5284 26 -57.4665 27 -55.4320 28 -55.5374 29 -55.5073 30 -55.3553 31 -57.4043 32 -57.4442 33 -55.3193 34 -54.1296 35 -54.0789 36 -55.4460 37 -53.8934 38 -54.1530 39 -55.5893 40 -54.1537 41 -54.3237 42 -55.2713 43 -54.2821 44 -54.1428 45 -57.3220 46 -55.3472 47 -55.4254 48 -57.3118 49 -55.2924 50 -55.4970 51 -55.2699 52 -55.2153 53 -56.9589 54 -57.5106 55 -55.3812 56 -54.2100 57 -54.3024 58 -55.7136 59 -54.1843 60 -54.2818 61 -55.9874 62 -54.3954 63 -54.5660 64 -55.4094 65 -54.6690 66 -54.5128 67 -57.2286 68 -55.3972 69 -55.3950 70 -57.2878 71 -55.2398 72 -55.3387 73 -55.3874 74 -55.3180 75 -57.3249 76 -57.1699 77 -55.3144 78 -54.1808 79 -54.2368 80 -55.7584 81 -54.1467 82 -54.1943 83 -56.4712 84 -55.0569 85 -55.0455 86 -56.0645 87 -55.1984 88 -54.6386 89 -57.8933 90 -55.6185 91 -55.6223 92 -57.7371 93 -55.4290 94 -55.4583 95 -55.4372 96 -55.4174 97 -57.3608 98 -57.3101 99 -55.4546 100 -54.5502 101 -54.4357 102 -55.8764 103 -54.3220 104 -54.5279 105 -55.4694 106 -53.7950 107 -53.8592 108 -53.6488 109 -53.9770 110 -54.0545 111 -70.2725 112 -70.6407 113 -70.9072 114 -70.8748 115 -70.7054 116 -70.5816 117 -70.6076 118 -70.6976 119 -71.2088 120 -70.8110 121 -77.2789 122 -75.8441 123 -75.8181 124 -75.9610 125 -76.0151 126 -76.8773 127 -76.1008 128 -76.1861 129 -76.1414 130 -76.1482 131 -77.3072 132 -76.0986 133 -75.9473 134 -75.5376 135 -75.7711 136 -77.1958 137 -75.8588 138 -76.0237 139 -76.0074 140 -75.8798 141 -77.1447 142 -76.7137 143 -76.4611 144 -76.0761 145 -76.0006 146 -37.9628 147 -38.1319 148 -37.6417 149 -37.6520 150 -37.7746 151 -37.7889 152 -37.4790 153 -37.5255 154 -37.7637 155 -37.6604 156 -38.4056 157 -38.2212 158 -37.2859 159 -37.4156 160 -36.9833 161 -37.2950 162 -37.3380 163 -37.4388 164 -37.5918 165 -37.4548 166 -38.2995 167 -38.1325 168 -37.2517 169 -37.7304 170 -37.4181 171 -37.4513 172 -37.6424 173 -37.7318 174 -38.0340 175 -37.8632 176 -38.1830 177 -38.2629 178 -37.2781 179 -37.6847 180 -37.3782 181 -37.2038 182 -37.8946 183 -38.1195 184 -38.2029 185 -37.7546 186 -38.3420 187 -38.3749 188 -37.7138 189 -37.7585 190 -37.6049 191 -37.8204 192 -36.8844 193 -37.0643 194 -37.3335 195 -37.5826 196 -39.8425 197 -36.8019 E-fermi : -0.3995 XC(G=0): -7.3456 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0001 2.00000 2 -22.6819 2.00000 3 -22.6793 2.00000 4 -22.6242 2.00000 5 -22.6186 2.00000 6 -22.5711 2.00000 7 -22.5700 2.00000 8 -22.5440 2.00000 9 -22.4775 2.00000 10 -22.4507 2.00000 11 -22.4114 2.00000 12 -22.4004 2.00000 13 -22.3470 2.00000 14 -22.3010 2.00000 15 -22.2272 2.00000 16 -22.0986 2.00000 17 -22.0806 2.00000 18 -21.9880 2.00000 19 -21.9358 2.00000 20 -21.9072 2.00000 21 -21.8757 2.00000 22 -21.8643 2.00000 23 -21.7994 2.00000 24 -21.7420 2.00000 25 -21.5040 2.00000 26 -20.2900 2.00000 27 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----------------------------------------------------------------------------------- total drift: 0.001487 -0.007723 0.047427 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6385973087 eV energy without entropy= -1428.6868175445 energy(sigma->0) = -1428.65467072 d Force = 0.7321803E-03[ 0.510E-03, 0.955E-03] d Energy = 0.7778173E-03-0.456E-04 d Force =-0.7290615E+00[-0.728E+00,-0.730E+00] d Ewald =-0.7290620E+00 0.498E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000778 1 .order -0.000732 -0.000955 -0.000510 (g-gl).g = 0.363E-02 g.g = 0.600E-02 gl.gl = 0.536E-02 g(Force) = 0.600E-02 g(Stress)= 0.000E+00 ortho = 0.384E-03 gamma = 0.67750 trial = 0.15244 opt step = 0.24101 (harmonic = 0.32724) maximal distance =0.00292173 next E = -1428.638754 (d E = -0.00093) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 114( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1382995E-03 (-0.1048182E-01) number of electron 692.0000005 magnetization augmentation part 29.5143102 magnetization free energy = -0.142863873820E+04 energy without entropy= -0.142868695488E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 114( 2) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1736689E-03 (-0.2173864E-03) number of electron 692.0000005 magnetization augmentation part 29.5143601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9716 0.9716 free energy = -0.142863891187E+04 energy without entropy= -0.142868707417E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 114( 3) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.1222028E-04 (-0.5074426E-05) number of electron 692.0000005 magnetization augmentation part 29.5143270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4862 0.9395 2.0330 free energy = -0.142863889965E+04 energy without entropy= -0.142868708550E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 114( 4) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.7025810E-06 (-0.2960409E-05) number of electron 692.0000005 magnetization augmentation part 29.5143270 magnetization free energy = -0.142863890035E+04 energy without entropy= -0.142868701279E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1532 2 -55.2497 3 -55.2671 4 -57.1736 5 -55.1146 6 -55.3203 7 -55.3342 8 -55.2194 9 -57.2596 10 -57.2821 11 -55.3716 12 -54.4518 13 -54.3341 14 -55.8862 15 -54.3858 16 -54.5036 17 -55.6889 18 -54.2668 19 -54.3686 20 -55.4053 21 -54.4219 22 -54.2586 23 -57.4254 24 -55.5344 25 -55.5283 26 -57.4663 27 -55.4318 28 -55.5373 29 -55.5071 30 -55.3552 31 -57.4042 32 -57.4438 33 -55.3190 34 -54.1295 35 -54.0788 36 -55.4455 37 -53.8935 38 -54.1530 39 -55.5887 40 -54.1531 41 -54.3233 42 -55.2705 43 -54.2816 44 -54.1419 45 -57.3221 46 -55.3474 47 -55.4256 48 -57.3115 49 -55.2923 50 -55.4973 51 -55.2702 52 -55.2157 53 -56.9589 54 -57.5103 55 -55.3806 56 -54.2096 57 -54.3018 58 -55.7129 59 -54.1838 60 -54.2813 61 -55.9868 62 -54.3953 63 -54.5660 64 -55.4095 65 -54.6688 66 -54.5126 67 -57.2288 68 -55.3970 69 -55.3947 70 -57.2876 71 -55.2395 72 -55.3386 73 -55.3873 74 -55.3179 75 -57.3252 76 -57.1699 77 -55.3152 78 -54.1817 79 -54.2376 80 -55.7590 81 -54.1474 82 -54.1949 83 -56.4719 84 -55.0560 85 -55.0452 86 -56.0648 87 -55.1987 88 -54.6387 89 -57.8934 90 -55.6185 91 -55.6224 92 -57.7370 93 -55.4291 94 -55.4583 95 -55.4374 96 -55.4175 97 -57.3607 98 -57.3099 99 -55.4538 100 -54.5494 101 -54.4351 102 -55.8760 103 -54.3213 104 -54.5271 105 -55.4695 106 -53.7949 107 -53.8593 108 -53.6488 109 -53.9770 110 -54.0541 111 -70.2732 112 -70.6410 113 -70.9066 114 -70.8737 115 -70.7051 116 -70.5811 117 -70.6075 118 -70.6978 119 -71.2092 120 -70.8109 121 -77.2791 122 -75.8432 123 -75.8180 124 -75.9611 125 -76.0164 126 -76.8774 127 -76.1009 128 -76.1860 129 -76.1416 130 -76.1480 131 -77.3054 132 -76.0990 133 -75.9469 134 -75.5376 135 -75.7732 136 -77.1959 137 -75.8594 138 -76.0235 139 -76.0077 140 -75.8798 141 -77.1442 142 -76.7137 143 -76.4608 144 -76.0760 145 -76.0006 146 -37.9635 147 -38.1318 148 -37.6409 149 -37.6502 150 -37.7734 151 -37.7870 152 -37.4801 153 -37.5250 154 -37.7635 155 -37.6608 156 -38.4058 157 -38.2209 158 -37.2869 159 -37.4164 160 -36.9845 161 -37.2964 162 -37.3376 163 -37.4372 164 -37.5894 165 -37.4532 166 -38.3009 167 -38.1320 168 -37.2511 169 -37.7302 170 -37.4179 171 -37.4497 172 -37.6421 173 -37.7327 174 -38.0347 175 -37.8616 176 -38.1831 177 -38.2629 178 -37.2779 179 -37.6851 180 -37.3787 181 -37.2034 182 -37.8977 183 -38.1199 184 -38.2027 185 -37.7543 186 -38.3415 187 -38.3740 188 -37.7132 189 -37.7568 190 -37.6046 191 -37.8210 192 -36.8859 193 -37.0619 194 -37.3304 195 -37.5840 196 -39.8433 197 -36.8028 E-fermi : -0.3990 XC(G=0): -7.3456 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0007 2.00000 2 -22.6822 2.00000 3 -22.6799 2.00000 4 -22.6243 2.00000 5 -22.6167 2.00000 6 -22.5708 2.00000 7 -22.5695 2.00000 8 -22.5440 2.00000 9 -22.4767 2.00000 10 -22.4507 2.00000 11 -22.4123 2.00000 12 -22.4006 2.00000 13 -22.3471 2.00000 14 -22.3009 2.00000 15 -22.2269 2.00000 16 -22.0991 2.00000 17 -22.0806 2.00000 18 -21.9880 2.00000 19 -21.9359 2.00000 20 -21.9082 2.00000 21 -21.8758 2.00000 22 -21.8647 2.00000 23 -21.7993 2.00000 24 -21.7412 2.00000 25 -21.5107 2.00000 26 -20.2903 2.00000 27 -19.9547 2.00000 28 -19.8865 2.00000 29 -19.8842 2.00000 30 -19.7800 2.00000 31 -19.7478 2.00000 32 -19.7396 2.00000 33 -19.6990 2.00000 34 -19.6534 2.00000 35 -19.3867 2.00000 36 -18.1724 2.00000 37 -18.1010 2.00000 38 -17.9802 2.00000 39 -17.9317 2.00000 40 -17.7615 2.00000 41 -17.2909 2.00000 42 -17.1375 2.00000 43 -17.1222 2.00000 44 -16.9831 2.00000 45 -16.9124 2.00000 46 -16.8543 2.00000 47 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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 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.127 -4.359 -0.452 -0.036 -0.309 -0.106 -0.004 -0.069 -4.359 2.233 0.286 0.055 0.237 0.067 0.003 0.045 -0.452 0.286 1.889 -0.197 0.246 0.204 -0.039 0.035 -0.036 0.055 -0.197 1.403 0.211 -0.039 0.119 0.028 -0.309 0.237 0.246 0.211 1.520 0.034 0.028 0.130 -0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.028 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3838.05484 106.75062 -2817.45788 -143.40681 2268.32936 1178.72913 Hartree 6012.95162 9689.93157 6606.88552 -286.61191 1161.57590 240.80264 E(xc) -2772.92431 -2774.65432 -2771.93820 1.08408 5.78289 5.01412 Local -10810.38325-18520.44467-12470.63013 458.77797 -3358.33284 -1337.12632 n-local -1259.70457 -1258.94232 -1258.66454 -8.32602 0.22705 -5.33911 augment 137.09867 139.34615 140.83802 -0.39308 2.27042 0.16839 Kinetic 11615.32150 11706.59003 11657.45027 -19.17473 -80.90931 -77.73308 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8807968 -15.6085723 -17.7025551 1.9494929 -1.0565220 4.5157887 in kB -12.9659404 -10.1796634 -11.5453257 1.2714283 -0.6890469 2.9451258 external PRESSURE = -11.5636432 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.62325 5.97239 11.95356 0.001622 -0.002806 0.005899 0.30842 6.67997 12.56121 -0.000271 0.002699 -0.003219 0.39972 7.95004 11.97242 0.002471 -0.016340 0.002820 12.79556 8.05645 10.93445 0.012670 0.009212 -0.002399 1.32262 8.89625 12.40396 0.001670 0.004161 0.005281 2.12588 8.49054 13.46394 -0.002989 -0.007995 -0.002497 2.04288 7.21373 0.50052 0.000684 0.014106 0.000026 1.13922 6.25657 0.05519 0.004614 0.001132 0.003468 2.88022 7.19494 1.72682 -0.002934 0.000226 0.008660 3.01691 9.32681 0.76614 -0.004931 -0.001944 -0.000961 3.64264 9.09926 3.14469 0.004694 0.004725 -0.013969 4.58658 10.11464 3.28421 0.009129 -0.009986 -0.013046 4.68303 10.82562 4.48112 -0.013810 0.000380 0.013064 3.82742 10.49985 5.53126 -0.007525 -0.007565 0.004789 2.88555 9.47125 5.39897 0.002074 0.013290 0.001703 2.79283 8.77214 4.21024 0.001572 0.001812 -0.012575 4.48206 12.29356 7.05814 0.001006 0.012054 0.003273 5.87026 12.39321 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7.26741 3.76147 0.000596 -0.006983 -0.005396 9.74204 8.43211 8.26546 0.000428 0.003796 -0.001460 7.79736 10.64004 2.48376 0.000188 -0.014423 -0.010861 6.39602 12.54475 1.74459 -0.010234 -0.006796 -0.014589 7.87178 1.43397 5.02541 -0.001526 -0.003520 -0.003723 9.28217 12.99026 5.77334 0.009831 0.006926 0.002329 4.05654 2.73868 3.07140 0.012760 -0.002656 0.012305 2.84157 3.46629 1.01485 0.000360 0.008407 0.012659 5.82105 1.50438 12.12867 0.004605 -0.002858 -0.045007 7.05515 0.84694 0.61184 0.002919 -0.005660 -0.011005 11.31059 6.59975 10.41266 -0.007171 -0.002341 -0.003699 3.71092 2.85087 12.30622 -0.007288 -0.003402 -0.003599 ----------------------------------------------------------------------------------- total drift: -0.005336 -0.008053 0.036303 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6389003531 eV energy without entropy= -1428.6870127878 energy(sigma->0) = -1428.65493783 d Force = 0.2562727E-03[ 0.216E-03, 0.296E-03] d Energy = 0.3030444E-03-0.468E-04 d Force =-0.4227811E+00[-0.422E+00,-0.423E+00] d Ewald =-0.4227824E+00 0.135E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 115( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3394859E-03 (-0.4177910E-01) number of electron 692.0000006 magnetization augmentation part 29.5147080 magnetization free energy = -0.142863856016E+04 energy without entropy= -0.142868660058E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 115( 2) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.6857169E-03 (-0.8629874E-03) number of electron 692.0000006 magnetization augmentation part 29.5148517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9640 0.9640 free energy = -0.142863924588E+04 energy without entropy= -0.142868721099E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 115( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.5124441E-04 (-0.2052281E-04) number of electron 692.0000006 magnetization augmentation part 29.5147659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4877 0.9542 2.0212 free energy = -0.142863919464E+04 energy without entropy= -0.142868719975E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 115( 4) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.4603498E-06 (-0.1105824E-04) number of electron 692.0000006 magnetization augmentation part 29.5147531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3382 2.2523 0.8811 0.8811 free energy = -0.142863919418E+04 energy without entropy= -0.142868707174E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 115( 5) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.3890091E-06 (-0.2074903E-05) number of electron 692.0000006 magnetization augmentation part 29.5147531 magnetization free energy = -0.142863919379E+04 energy without entropy= -0.142868711406E+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 -57.1525 2 -55.2496 3 -55.2671 4 -57.1743 5 -55.1148 6 -55.3205 7 -55.3344 8 -55.2194 9 -57.2600 10 -57.2833 11 -55.3724 12 -54.4525 13 -54.3347 14 -55.8865 15 -54.3866 16 -54.5043 17 -55.6893 18 -54.2669 19 -54.3689 20 -55.4055 21 -54.4224 22 -54.2590 23 -57.4254 24 -55.5341 25 -55.5281 26 -57.4662 27 -55.4314 28 -55.5370 29 -55.5068 30 -55.3551 31 -57.4041 32 -57.4430 33 -55.3185 34 -54.1295 35 -54.0787 36 -55.4447 37 -53.8935 38 -54.1531 39 -55.5872 40 -54.1516 41 -54.3222 42 -55.2688 43 -54.2807 44 -54.1404 45 -57.3223 46 -55.3480 47 -55.4260 48 -57.3110 49 -55.2924 50 -55.4979 51 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.130 -4.361 -0.452 -0.037 -0.310 -0.106 -0.005 -0.069 -4.361 2.234 0.286 0.056 0.237 0.067 0.003 0.045 -0.452 0.286 1.890 -0.197 0.246 0.204 -0.039 0.035 -0.037 0.056 -0.197 1.404 0.211 -0.039 0.119 0.028 -0.310 0.237 0.246 0.211 1.520 0.034 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8915311 -15.5717681 -17.6157769 1.9268200 -1.0333820 4.5374137 in kB -12.9729412 -10.1556602 -11.4887303 1.2566414 -0.6739554 2.9592293 external PRESSURE = -11.5391106 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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11.37718 7.52359 4.73166 0.003857 -0.019886 0.008117 10.62276 8.67268 4.94401 -0.017576 0.008736 0.019262 10.10626 9.01115 6.19685 -0.007484 -0.006662 0.006937 10.18921 8.18185 7.30338 -0.002200 -0.009935 0.007169 9.32833 10.25802 6.07028 0.007979 0.002458 -0.004333 10.08596 9.65320 3.96351 0.014800 -0.005622 0.006505 8.61223 11.68832 4.18363 -0.004875 -0.006026 0.002027 7.82478 11.57984 3.03380 -0.001831 0.003323 -0.005970 7.04500 12.65678 2.61161 -0.004746 0.004274 -0.008033 7.05416 0.37618 3.35284 0.004360 0.002088 0.001440 7.88325 0.49626 4.47385 0.014782 -0.004881 0.014282 8.66275 12.90032 4.88437 -0.013805 0.011417 -0.000777 5.60116 1.73472 1.95530 0.006858 0.002391 0.018477 4.42200 2.47513 2.07870 -0.010843 0.002434 0.008715 3.75569 2.87708 0.92445 -0.024284 -0.001789 0.000122 4.24645 2.53549 13.19919 0.009905 0.000765 0.005234 5.42436 1.79584 13.10100 0.023149 -0.025124 -0.013955 6.12237 1.40141 0.70379 -0.021960 0.011868 0.005207 12.08710 6.85792 11.03087 0.005045 0.018128 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0.005419 0.006785 0.001380 10.91194 2.79067 2.57947 0.020965 -0.010096 -0.002509 11.92614 11.29805 5.07506 -0.006339 -0.009804 -0.008033 1.52268 1.25201 4.62916 0.000050 0.001213 -0.000696 10.32718 13.32674 10.34032 -0.003047 0.012274 0.011029 2.31519 3.65038 11.00425 0.052103 0.006337 0.039675 1.21371 0.98279 10.89050 0.004832 -0.017991 -0.001917 4.69278 4.41870 5.12520 -0.002668 -0.002223 -0.010159 8.17226 7.43180 4.90338 0.003117 -0.005554 -0.018903 2.01140 8.06665 9.18326 -0.006044 0.003997 0.010034 5.90283 10.59848 9.38139 -0.008715 -0.004473 0.004431 6.24478 1.45849 3.14867 -0.008007 0.024552 0.015152 10.54097 5.67655 9.07299 -0.001097 -0.006253 -0.007964 13.02241 4.88129 5.25128 -0.023790 0.011693 0.031668 8.77755 10.87946 6.97589 -0.006598 0.002693 0.001282 10.22607 9.66870 2.75552 -0.001026 -0.001638 -0.008204 1.37002 9.89880 11.98441 0.000904 -0.002515 0.001058 1.04026 5.27545 0.52172 -0.004774 0.003156 -0.002732 5.22533 10.37787 2.44504 0.007156 0.000003 -0.018559 5.40242 11.63720 4.57599 -0.001653 -0.000359 0.002128 2.20515 9.26250 6.22489 0.002421 0.006296 0.012416 2.04164 7.99210 4.09528 0.000809 0.003312 0.006196 6.51308 11.58848 6.74613 0.005014 0.004167 0.003691 7.53421 0.09966 7.77648 0.002190 0.009881 0.005381 3.62294 1.73517 8.56586 0.007112 0.001476 -0.001426 2.59578 13.16767 7.54146 0.013582 0.001087 0.001958 5.43584 6.22552 9.68250 0.005873 -0.001021 0.004580 8.90547 3.30286 11.96906 -0.004794 -0.002332 -0.000003 10.26404 7.72765 0.79405 -0.002445 -0.015185 0.010634 12.01416 9.45531 0.89614 0.011929 -0.004204 0.013377 10.23693 11.47749 11.07739 0.002944 0.013511 -0.012364 8.49597 9.73761 10.93793 -0.002601 0.003272 -0.008943 1.28166 11.83891 0.15723 -0.015942 0.003921 -0.004151 1.82404 12.52984 2.47785 -0.002469 -0.000324 0.006572 11.08562 13.08375 3.26352 -0.008211 0.003909 0.007226 10.54178 12.29726 0.98719 0.013624 -0.000446 -0.000988 1.48674 1.80619 7.65861 0.001734 -0.000417 0.000970 10.90260 12.23623 7.73396 -0.003665 0.001754 0.002475 9.78970 1.12879 11.97419 -0.019653 -0.017787 -0.029877 9.13983 1.91227 0.67011 0.004628 -0.005359 0.002341 13.26810 2.67308 1.61682 -0.013048 0.002692 0.012171 0.46960 1.84131 12.93390 0.003348 -0.002620 0.000055 8.92175 4.07210 1.16461 -0.003508 0.004343 -0.011893 7.01094 5.23930 2.22775 -0.015564 0.012737 -0.011325 8.49992 4.14809 6.10987 -0.001218 -0.002005 0.012660 10.39859 2.92411 5.03734 -0.015814 0.012308 -0.015238 7.23977 9.09556 7.23041 -0.004574 0.000338 -0.000588 3.12914 6.13359 7.18291 0.008378 0.006591 -0.009895 1.09507 10.12230 9.31203 0.002222 -0.006178 0.001637 13.40467 12.11582 9.97311 0.009112 -0.000539 -0.000607 3.57468 0.29571 11.57392 -0.014131 -0.013281 -0.010844 4.73986 11.64900 11.05260 -0.022282 -0.000832 -0.002699 13.27975 3.36094 11.25879 -0.005770 0.009259 0.023040 11.52406 3.44059 9.49835 -0.000022 0.003503 -0.003644 1.16305 4.98068 6.93404 0.001724 0.000290 -0.009832 2.92269 4.34535 8.55251 -0.003155 -0.004172 -0.007659 11.80378 7.26691 3.76148 -0.001939 -0.005212 -0.000585 9.74181 8.43224 8.26587 0.003340 0.001743 -0.005952 7.79746 10.63983 2.48437 0.000392 -0.014031 -0.010658 6.39632 12.54480 1.74465 -0.004380 -0.006648 -0.007940 7.87240 1.43408 5.02558 -0.000411 -0.001545 -0.001202 9.28220 12.99003 5.77375 0.015387 0.006663 0.009581 4.05779 2.73952 3.07205 0.009896 -0.000628 0.021487 2.84161 3.46657 1.01620 0.011433 0.001388 0.012056 5.81943 1.50322 12.12858 -0.001613 0.002027 -0.028563 7.05460 0.84670 0.61129 0.009840 -0.010200 -0.009336 11.31128 6.59889 10.41294 -0.010523 -0.004186 -0.005081 3.70944 2.85017 12.30707 -0.007996 -0.003270 -0.004823 ----------------------------------------------------------------------------------- total drift: -0.005633 -0.002145 0.042041 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6391937878 eV energy without entropy= -1428.6871140620 energy(sigma->0) = -1428.65516721 d Force = 0.2406626E-03[ 0.487E-04, 0.433E-03] d Energy = 0.2934346E-03-0.528E-04 d Force =-0.8438265E+00[-0.843E+00,-0.845E+00] d Ewald =-0.8438270E+00 0.503E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 116( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2808880E-03 (-0.2615090E-01) number of electron 692.0000006 magnetization augmentation part 29.5141395 magnetization free energy = -0.142863947506E+04 energy without entropy= -0.142868727385E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 116( 2) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.4421968E-03 (-0.5518886E-03) number of electron 692.0000006 magnetization augmentation part 29.5141389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9620 0.9620 free energy = -0.142863991726E+04 energy without entropy= -0.142868772115E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 116( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.3150449E-04 (-0.1316750E-04) number of electron 692.0000006 magnetization augmentation part 29.5141065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4956 0.9744 2.0169 free energy = -0.142863988576E+04 energy without entropy= -0.142868769646E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 116( 4) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.3311070E-06 (-0.6576125E-05) number of electron 692.0000006 magnetization augmentation part 29.5141065 magnetization free energy = -0.142863988543E+04 energy without entropy= -0.142868762193E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1518 2 -55.2494 3 -55.2670 4 -57.1739 5 -55.1150 6 -55.3206 7 -55.3344 8 -55.2195 9 -57.2603 10 -57.2837 11 -55.3737 12 -54.4536 13 -54.3357 14 -55.8872 15 -54.3877 16 -54.5056 17 -55.6898 18 -54.2676 19 -54.3696 20 -55.4062 21 -54.4230 22 -54.2596 23 -57.4251 24 -55.5340 25 -55.5283 26 -57.4660 27 -55.4311 28 -55.5369 29 -55.5070 30 -55.3550 31 -57.4042 32 -57.4427 33 -55.3190 34 -54.1297 35 -54.0794 36 -55.4456 37 -53.8941 38 -54.1533 39 -55.5865 40 -54.1507 41 -54.3219 42 -55.2688 43 -54.2809 44 -54.1401 45 -57.3227 46 -55.3484 47 -55.4264 48 -57.3101 49 -55.2927 50 -55.4985 51 -55.2717 52 -55.2173 53 -56.9589 54 -57.5106 55 -55.3795 56 -54.2083 57 -54.3001 58 -55.7116 59 -54.1821 60 -54.2807 61 -55.9867 62 -54.3954 63 -54.5662 64 -55.4099 65 -54.6690 66 -54.5128 67 -57.2284 68 -55.3969 69 -55.3945 70 -57.2872 71 -55.2400 72 -55.3390 73 -55.3873 74 -55.3174 75 -57.3258 76 -57.1708 77 -55.3171 78 -54.1833 79 -54.2388 80 -55.7605 81 -54.1485 82 -54.1963 83 -56.4727 84 -55.0558 85 -55.0455 86 -56.0659 87 -55.2008 88 -54.6400 89 -57.8918 90 -55.6190 91 -55.6229 92 -57.7373 93 -55.4301 94 -55.4590 95 -55.4379 96 -55.4180 97 -57.3601 98 -57.3104 99 -55.4517 100 -54.5478 101 -54.4338 102 -55.8749 103 -54.3189 104 -54.5250 105 -55.4683 106 -53.7937 107 -53.8588 108 -53.6477 109 -53.9767 110 -54.0530 111 -70.2733 112 -70.6424 113 -70.9052 114 -70.8718 115 -70.7038 116 -70.5795 117 -70.6060 118 -70.6979 119 -71.2081 120 -70.8108 121 -77.2792 122 -75.8407 123 -75.8201 124 -75.9619 125 -76.0182 126 -76.8748 127 -76.1004 128 -76.1857 129 -76.1420 130 -76.1466 131 -77.3034 132 -76.0998 133 -75.9454 134 -75.5377 135 -75.7733 136 -77.1981 137 -75.8594 138 -76.0230 139 -76.0078 140 -75.8821 141 -77.1408 142 -76.7116 143 -76.4639 144 -76.0742 145 -76.0016 146 -37.9660 147 -38.1324 148 -37.6388 149 -37.6455 150 -37.7708 151 -37.7834 152 -37.4837 153 -37.5242 154 -37.7657 155 -37.6644 156 -38.4077 157 -38.2189 158 -37.2875 159 -37.4167 160 -36.9869 161 -37.2990 162 -37.3379 163 -37.4348 164 -37.5825 165 -37.4512 166 -38.3053 167 -38.1312 168 -37.2469 169 -37.7300 170 -37.4174 171 -37.4453 172 -37.6425 173 -37.7345 174 -38.0372 175 -37.8605 176 -38.1844 177 -38.2652 178 -37.2770 179 -37.6860 180 -37.3808 181 -37.2041 182 -37.9065 183 -38.1215 184 -38.1993 185 -37.7565 186 -38.3405 187 -38.3724 188 -37.7100 189 -37.7509 190 -37.6045 191 -37.8213 192 -36.8907 193 -37.0559 194 -37.3200 195 -37.5845 196 -39.8422 197 -36.8024 E-fermi : -0.3971 XC(G=0): -7.3456 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0026 2.00000 2 -22.6843 2.00000 3 -22.6812 2.00000 4 -22.6230 2.00000 5 -22.6153 2.00000 6 -22.5696 2.00000 7 -22.5662 2.00000 8 -22.5429 2.00000 9 -22.4795 2.00000 10 -22.4498 2.00000 11 -22.4139 2.00000 12 -22.3991 2.00000 13 -22.3477 2.00000 14 -22.2994 2.00000 15 -22.2274 2.00000 16 -22.0981 2.00000 17 -22.0799 2.00000 18 -21.9866 2.00000 19 -21.9354 2.00000 20 -21.9100 2.00000 21 -21.8777 2.00000 22 -21.8640 2.00000 23 -21.7992 2.00000 24 -21.7420 2.00000 25 -21.5129 2.00000 26 -20.2902 2.00000 27 -19.9524 2.00000 28 -19.8850 2.00000 29 -19.8833 2.00000 30 -19.7782 2.00000 31 -19.7497 2.00000 32 -19.7376 2.00000 33 -19.6970 2.00000 34 -19.6524 2.00000 35 -19.3871 2.00000 36 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0.61183 0.000788 -0.002964 0.005031 12.29766 11.47873 12.73602 0.014327 0.008141 -0.015507 7.71266 1.04168 10.31163 0.001721 0.001858 0.001791 4.84866 3.84179 8.00035 0.004155 -0.002618 -0.001726 9.76739 5.76474 13.34322 -0.003939 0.004397 -0.001517 6.55049 8.45436 11.37812 0.005450 0.004679 0.003414 10.91198 2.79084 2.57920 0.015523 -0.005325 0.010162 11.92591 11.29806 5.07455 -0.002107 -0.003191 -0.002945 1.52303 1.25168 4.62930 0.000848 0.002814 0.000190 10.32659 13.32736 10.34014 -0.000085 0.009147 0.006990 2.31639 3.64931 11.00331 0.016508 0.005027 0.004950 1.21328 0.98211 10.89064 0.008967 -0.010958 0.001518 4.69193 4.41861 5.12459 0.001532 0.001476 -0.007495 8.17190 7.43148 4.90310 -0.005955 -0.006917 -0.010415 2.01091 8.06622 9.18309 -0.002675 0.004361 0.008993 5.90210 10.59841 9.38087 0.001035 0.002945 0.008390 6.24544 1.45894 3.14872 -0.005111 0.020079 0.015119 10.54117 5.67630 9.07316 -0.003872 -0.001093 -0.006589 13.02155 4.88100 5.25155 -0.003932 -0.001786 0.008673 8.77761 10.87942 6.97634 -0.001525 -0.002730 -0.007375 10.22569 9.66863 2.75567 0.000885 -0.003086 -0.002759 1.37025 9.89850 11.98433 0.000817 -0.000490 0.000425 1.04026 5.27560 0.52268 -0.004722 0.001902 -0.002338 5.22554 10.37814 2.44519 0.004827 -0.001159 -0.014575 5.40273 11.63745 4.57625 -0.005576 -0.003996 0.002941 2.20476 9.26353 6.22534 0.005019 0.006445 0.008598 2.04106 7.99298 4.09566 0.002729 0.004898 0.005303 6.51322 11.58879 6.74644 0.006115 0.000700 0.002059 7.53449 0.09983 7.77691 0.001197 0.009383 0.004512 3.62331 1.73545 8.56629 0.002533 0.006593 0.001275 2.59611 13.16801 7.54179 0.005353 -0.000485 0.001423 5.43706 6.22614 9.68161 0.002986 0.001346 0.002638 8.90494 3.30303 11.97011 -0.007325 0.000651 -0.001391 10.26395 7.72844 0.79439 -0.002775 -0.012100 0.008137 12.01437 9.45600 0.89660 0.008016 -0.004339 0.010416 10.23859 11.47749 11.07640 0.001097 0.010576 -0.011180 8.49736 9.73779 10.93687 -0.002308 0.002499 -0.007981 1.28247 11.83884 0.15744 -0.012694 0.001681 -0.009096 1.82462 12.52973 2.47800 0.000365 -0.000241 0.007762 11.08589 13.08410 3.26309 -0.003734 0.001358 0.003188 10.54258 12.29765 0.98656 0.009049 -0.001437 -0.004502 1.48688 1.80559 7.65877 0.004388 0.001869 0.001094 10.90213 12.23622 7.73350 -0.000938 0.004064 0.002389 9.78915 1.12891 11.97384 -0.014335 -0.014392 -0.023131 9.13966 1.91258 0.66989 0.002055 -0.005140 0.004557 13.26792 2.67290 1.61672 -0.012484 0.003059 0.013056 0.46951 1.84106 12.93387 -0.000071 -0.002020 0.001246 8.92142 4.07196 1.16414 -0.003028 0.004008 -0.014956 7.01029 5.23897 2.22701 -0.013893 0.011551 -0.010287 8.49948 4.14846 6.10960 -0.002347 -0.001034 0.015445 10.39833 2.92482 5.03693 -0.009819 0.007592 -0.008295 7.23917 9.09530 7.22987 -0.002359 0.000559 -0.001556 3.12864 6.13359 7.18256 0.003312 0.002753 -0.009679 1.09446 10.12188 9.31185 0.004901 -0.002261 0.003911 13.40424 12.11551 9.97305 0.010479 0.000292 0.000021 3.57417 0.29516 11.57377 -0.011368 -0.009308 -0.007895 4.73928 11.64860 11.05248 -0.017070 -0.001047 -0.001016 13.28063 3.36074 11.25878 -0.007932 0.011005 0.027900 11.52432 3.44064 9.49897 -0.003063 0.003933 -0.003855 1.16278 4.97988 6.93328 -0.002032 -0.004999 0.000661 2.92285 4.34407 8.55115 0.001397 -0.003248 -0.007128 11.80339 7.26647 3.76148 -0.003867 -0.003792 0.003827 9.74166 8.43235 8.26613 0.004472 -0.000100 -0.005915 7.79753 10.63954 2.48473 0.000339 -0.008752 -0.007978 6.39650 12.54477 1.74461 -0.000339 -0.005831 -0.002776 7.87288 1.43415 5.02571 0.001064 0.001369 0.002068 9.28237 12.98991 5.77415 0.014636 0.005699 0.008663 4.05884 2.74016 3.07275 0.006914 0.001102 0.026834 2.84176 3.46680 1.01734 0.012172 0.000077 0.010853 5.81819 1.50235 12.12823 -0.004470 0.004243 -0.015273 7.05429 0.84641 0.61078 0.005192 -0.007350 -0.005560 11.31170 6.59820 10.41311 -0.007676 -0.003041 -0.002570 3.70823 2.84961 12.30767 -0.006000 -0.004151 -0.002701 ----------------------------------------------------------------------------------- total drift: 0.001290 0.006051 0.047465 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6398854260 eV energy without entropy= -1428.6876219308 energy(sigma->0) = -1428.65579759 d Force = 0.6282994E-03[ 0.421E-03, 0.835E-03] d Energy = 0.6916382E-03-0.633E-04 d Force = 0.2047164E+00[ 0.205E+00, 0.204E+00] d Ewald = 0.2047174E+00-0.964E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000692 1 .order -0.000628 -0.000835 -0.000421 (g-gl).g = 0.392E-02 g.g = 0.388E-02 gl.gl = 0.600E-02 g(Force) = 0.388E-02 g(Stress)= 0.000E+00 ortho = 0.275E-03 gamma = 0.65292 trial = 0.20558 opt step = 0.29573 (harmonic = 0.41476) maximal distance =0.00238282 next E = -1428.639983 (d E = -0.00079) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 117( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1131740E-03 (-0.5061374E-02) number of electron 692.0000006 magnetization augmentation part 29.5138308 magnetization free energy = -0.142863999893E+04 energy without entropy= -0.142868771914E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 117( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.8592514E-04 (-0.1075385E-03) number of electron 692.0000006 magnetization augmentation part 29.5138460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9684 0.9684 free energy = -0.142864008486E+04 energy without entropy= -0.142868778247E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 117( 3) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.6116752E-05 (-0.2333025E-05) number of electron 692.0000006 magnetization augmentation part 29.5138460 magnetization free energy = -0.142864007874E+04 energy without entropy= -0.142868778233E+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 -57.1519 2 -55.2498 3 -55.2670 4 -57.1735 5 -55.1150 6 -55.3208 7 -55.3343 8 -55.2199 9 -57.2607 10 -57.2837 11 -55.3742 12 -54.4539 13 -54.3360 14 -55.8875 15 -54.3880 16 -54.5056 17 -55.6902 18 -54.2680 19 -54.3699 20 -55.4061 21 -54.4233 22 -54.2599 23 -57.4248 24 -55.5344 25 -55.5288 26 -57.4656 27 -55.4312 28 -55.5368 29 -55.5069 30 -55.3552 31 -57.4041 32 -57.4425 33 -55.3179 34 -54.1292 35 -54.0787 36 -55.4442 37 -53.8939 38 -54.1528 39 -55.5855 40 -54.1503 41 -54.3218 42 -55.2677 43 -54.2799 44 -54.1385 45 -57.3224 46 -55.3486 47 -55.4265 48 -57.3100 49 -55.2925 50 -55.4986 51 -55.2722 52 -55.2178 53 -56.9591 54 -57.5106 55 -55.3787 56 -54.2080 57 -54.2997 58 -55.7116 59 -54.1814 60 -54.2799 61 -55.9864 62 -54.3956 63 -54.5665 64 -55.4097 65 -54.6684 66 -54.5120 67 -57.2289 68 -55.3976 69 -55.3950 70 -57.2865 71 -55.2397 72 -55.3390 73 -55.3880 74 -55.3183 75 -57.3264 76 -57.1704 77 -55.3174 78 -54.1843 79 -54.2397 80 -55.7611 81 -54.1487 82 -54.1964 83 -56.4713 84 -55.0565 85 -55.0458 86 -56.0664 87 -55.2009 88 -54.6406 89 -57.8920 90 -55.6195 91 -55.6232 92 -57.7378 93 -55.4301 94 -55.4594 95 -55.4383 96 -55.4187 97 -57.3601 98 -57.3100 99 -55.4516 100 -54.5473 101 -54.4334 102 -55.8750 103 -54.3190 104 -54.5250 105 -55.4689 106 -53.7942 107 -53.8585 108 -53.6475 109 -53.9763 110 -54.0527 111 -70.2717 112 -70.6430 113 -70.9041 114 -70.8715 115 -70.7027 116 -70.5786 117 -70.6053 118 -70.6973 119 -71.2075 120 -70.8110 121 -77.2798 122 -75.8411 123 -75.8197 124 -75.9624 125 -76.0183 126 -76.8762 127 -76.0999 128 -76.1849 129 -76.1420 130 -76.1467 131 -77.3040 132 -76.1003 133 -75.9449 134 -75.5387 135 -75.7711 136 -77.1970 137 -75.8606 138 -76.0216 139 -76.0093 140 -75.8814 141 -77.1429 142 -76.7110 143 -76.4650 144 -76.0742 145 -76.0012 146 -37.9663 147 -38.1331 148 -37.6386 149 -37.6454 150 -37.7709 151 -37.7832 152 -37.4843 153 -37.5246 154 -37.7672 155 -37.6656 156 -38.4084 157 -38.2183 158 -37.2864 159 -37.4161 160 -36.9870 161 -37.2985 162 -37.3388 163 -37.4358 164 -37.5809 165 -37.4510 166 -38.3059 167 -38.1315 168 -37.2457 169 -37.7302 170 -37.4169 171 -37.4444 172 -37.6433 173 -37.7349 174 -38.0374 175 -37.8610 176 -38.1843 177 -38.2668 178 -37.2773 179 -37.6865 180 -37.3810 181 -37.2045 182 -37.9073 183 -38.1218 184 -38.1977 185 -37.7578 186 -38.3402 187 -38.3728 188 -37.7090 189 -37.7497 190 -37.6051 191 -37.8213 192 -36.8921 193 -37.0553 194 -37.3179 195 -37.5833 196 -39.8406 197 -36.8015 E-fermi : -0.3968 XC(G=0): -7.3456 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0032 2.00000 2 -22.6844 2.00000 3 -22.6813 2.00000 4 -22.6221 2.00000 5 -22.6162 2.00000 6 -22.5694 2.00000 7 -22.5670 2.00000 8 -22.5424 2.00000 9 -22.4816 2.00000 10 -22.4492 2.00000 11 -22.4139 2.00000 12 -22.3982 2.00000 13 -22.3481 2.00000 14 -22.2994 2.00000 15 -22.2278 2.00000 16 -22.0970 2.00000 17 -22.0797 2.00000 18 -21.9859 2.00000 19 -21.9351 2.00000 20 -21.9101 2.00000 21 -21.8784 2.00000 22 -21.8636 2.00000 23 -21.7995 2.00000 24 -21.7428 2.00000 25 -21.5076 2.00000 26 -20.2901 2.00000 27 -19.9515 2.00000 28 -19.8847 2.00000 29 -19.8831 2.00000 30 -19.7776 2.00000 31 -19.7501 2.00000 32 -19.7369 2.00000 33 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132 -9.1201 2.00000 133 -9.1077 2.00000 134 -9.0464 2.00000 135 -8.9507 2.00000 136 -8.8637 2.00000 137 -8.8187 2.00000 138 -8.7999 2.00000 139 -8.7899 2.00000 140 -8.7134 2.00000 141 -8.7050 2.00000 142 -8.4677 2.00000 143 -8.4014 2.00000 144 -8.3577 2.00000 145 -8.2866 2.00000 146 -8.1468 2.00000 147 -8.1103 2.00000 148 -8.0754 2.00000 149 -8.0176 2.00000 150 -7.9034 2.00000 151 -7.8701 2.00000 152 -7.8509 2.00000 153 -7.8026 2.00000 154 -7.7824 2.00000 155 -7.7150 2.00000 156 -7.6751 2.00000 157 -7.6291 2.00000 158 -7.5765 2.00000 159 -7.5347 2.00000 160 -7.4288 2.00000 161 -7.3970 2.00000 162 -7.3448 2.00000 163 -7.3025 2.00000 164 -7.2171 2.00000 165 -7.1919 2.00000 166 -7.1567 2.00000 167 -7.1459 2.00000 168 -7.1221 2.00000 169 -7.1187 2.00000 170 -7.1048 2.00000 171 -7.0529 2.00000 172 -7.0307 2.00000 173 -7.0176 2.00000 174 -7.0023 2.00000 175 -6.9639 2.00000 176 -6.9353 2.00000 177 -6.9132 2.00000 178 -6.8922 2.00000 179 -6.8545 2.00000 180 -6.8257 2.00000 181 -6.8164 2.00000 182 -6.8011 2.00000 183 -6.7498 2.00000 184 -6.7433 2.00000 185 -6.6913 2.00000 186 -6.6832 2.00000 187 -6.6633 2.00000 188 -6.6343 2.00000 189 -6.5887 2.00000 190 -6.5680 2.00000 191 -6.5219 2.00000 192 -6.4830 2.00000 193 -6.4640 2.00000 194 -6.4395 2.00000 195 -6.3978 2.00000 196 -6.3882 2.00000 197 -6.3786 2.00000 198 -6.3622 2.00000 199 -6.3389 2.00000 200 -6.2965 2.00000 201 -6.2730 2.00000 202 -6.2264 2.00000 203 -6.1935 2.00000 204 -6.1773 2.00000 205 -6.1462 2.00000 206 -6.1234 2.00000 207 -6.1094 2.00000 208 -6.1058 2.00000 209 -6.0548 2.00000 210 -6.0251 2.00000 211 -6.0047 2.00000 212 -5.9973 2.00000 213 -5.9552 2.00000 214 -5.9438 2.00000 215 -5.9201 2.00000 216 -5.9115 2.00000 217 -5.8920 2.00000 218 -5.8694 2.00000 219 -5.8544 2.00000 220 -5.8307 2.00000 221 -5.7995 2.00000 222 -5.7720 2.00000 223 -5.7536 2.00000 224 -5.7131 2.00000 225 -5.6874 2.00000 226 -5.6815 2.00000 227 -5.6401 2.00000 228 -5.6220 2.00000 229 -5.5810 2.00000 230 -5.5490 2.00000 231 -5.5341 2.00000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6400787396 eV energy without entropy= -1428.6877823344 energy(sigma->0) = -1428.65597994 d Force = 0.1750390E-03[ 0.165E-03, 0.185E-03] d Energy = 0.1933135E-03-0.183E-04 d Force = 0.9014311E-01[ 0.903E-01, 0.900E-01] d Ewald = 0.9014260E-01 0.504E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 118( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1144997E-03 (-0.1995241E-01) number of electron 692.0000006 magnetization augmentation part 29.5132496 magnetization free energy = -0.142863997036E+04 energy without entropy= -0.142868754778E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 118( 2) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.3200027E-03 (-0.4098661E-03) number of electron 692.0000006 magnetization augmentation part 29.5132774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9938 0.9938 free energy = -0.142864029036E+04 energy without entropy= -0.142868789498E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 118( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.2313312E-04 (-0.1047361E-04) number of electron 692.0000006 magnetization augmentation part 29.5132566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5154 0.9814 2.0493 free energy = -0.142864026723E+04 energy without entropy= -0.142868786799E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 118( 4) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.3992973E-06 (-0.5038439E-05) number of electron 692.0000006 magnetization augmentation part 29.5132566 magnetization free energy = -0.142864026763E+04 energy without entropy= -0.142868782006E+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 -57.1509 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-142.47018 2266.78442 1181.52069 Hartree 6010.46934 9688.21896 6611.63800 -286.16727 1160.72537 242.99694 E(xc) -2772.90288 -2774.63155 -2771.88802 1.08741 5.78069 5.01815 Local -10803.66222-18515.78437-12483.05706 457.38677 -3356.03983 -1342.14402 n-local -1259.61546 -1258.88956 -1258.63783 -8.32387 0.22796 -5.34115 augment 137.09976 139.35105 140.83915 -0.39060 2.27445 0.16586 Kinetic 11615.22326 11706.61598 11656.89849 -19.23584 -80.84107 -77.82741 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0193881 -15.6146040 -18.0319576 1.8864330 -1.0880106 4.3890616 in kB -13.0563274 -10.1835971 -11.7601568 1.2303017 -0.7095833 2.8624764 external PRESSURE = -11.6666938 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal 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12.57891 3.59335 9.27372 0.010518 0.003137 -0.005560 12.96576 4.29685 8.18355 -0.004749 0.001952 0.004730 0.90115 4.50273 7.87827 0.020132 0.001394 -0.006869 1.87117 4.14224 8.74976 -0.034397 -0.003162 -0.022429 11.08382 5.87497 7.98747 0.003147 -0.000571 0.005388 10.87142 6.99691 7.06739 -0.013374 0.010975 -0.005884 11.50580 6.70353 5.85144 0.006737 -0.004896 -0.019147 12.28601 5.45450 6.03582 -0.030311 0.012055 0.040744 11.37649 7.52276 4.73207 -0.006751 0.001049 0.003701 10.62198 8.67224 4.94506 -0.001749 -0.005920 -0.010785 10.10557 9.01064 6.19769 -0.000489 -0.006958 0.004953 10.18901 8.18144 7.30415 -0.002813 -0.013518 0.007696 9.32848 10.25766 6.07095 -0.013378 0.021078 0.015633 10.08565 9.65281 3.96402 0.007446 -0.002301 0.006337 8.61229 11.68801 4.18476 -0.012182 -0.001849 -0.012315 7.82505 11.57972 3.03448 0.001837 -0.008865 -0.005845 7.04579 12.65668 2.61183 -0.015785 0.029156 -0.004855 7.05527 0.37688 3.35327 0.011395 -0.017869 -0.002028 7.88468 0.49638 4.47475 -0.012430 -0.004206 -0.014766 8.66307 12.89998 4.88526 -0.003487 0.010879 0.009381 5.60185 1.73547 1.95566 0.000440 0.001659 0.043717 4.42282 2.47606 2.08039 0.000370 -0.004739 -0.019343 3.75569 2.87698 0.92627 -0.025869 0.004036 -0.008187 4.24510 2.53469 13.20014 0.003191 0.001060 0.020258 5.42274 1.79457 13.10151 0.026173 -0.024052 -0.034368 6.12157 1.40114 0.70450 -0.002977 0.000883 -0.035234 12.08776 6.85692 11.03183 -0.000922 0.017870 -0.011642 3.37988 8.51521 1.87682 0.011481 0.002545 -0.014673 6.19784 2.15797 8.90481 0.006611 0.001235 -0.000113 8.43258 7.46563 12.39469 0.006777 -0.002917 -0.000629 13.38623 13.01716 4.43208 -0.009095 -0.007930 0.017493 12.26491 1.05712 10.93805 -0.006401 0.004322 -0.006465 6.69751 5.62738 4.89847 0.005289 -0.006982 -0.003730 3.74107 9.64502 9.49589 0.002707 0.006803 0.001612 12.04166 5.03219 7.38864 0.024932 -0.009938 -0.021561 9.29782 10.56611 4.70742 0.007607 -0.011355 0.008781 3.80051 11.12314 6.75501 -0.004048 0.003145 0.020506 12.20752 4.84558 12.19639 -0.006010 -0.013101 0.008087 12.55283 8.95629 10.14593 -0.007505 0.012508 -0.014822 3.06950 6.27399 2.50759 0.001518 -0.004957 0.009412 3.33707 10.49522 0.61167 -0.004532 -0.020474 0.006981 12.29942 11.47927 12.73573 -0.004416 -0.011926 -0.031105 7.71152 1.04170 10.31346 -0.004607 0.015489 -0.000954 4.84996 3.84225 7.99960 0.009174 -0.001990 0.005251 9.76742 5.76554 13.34375 -0.006652 0.004277 -0.003849 6.55156 8.45523 11.37703 0.007630 0.003508 0.004152 10.91204 2.79108 2.57883 0.008251 0.001460 0.025028 11.92560 11.29808 5.07388 0.002771 0.005389 0.002089 1.52349 1.25125 4.62948 0.002407 0.004445 0.001664 10.32581 13.32818 10.33991 0.002015 0.007072 0.001355 2.31796 3.64789 11.00207 -0.026467 0.001471 -0.040678 1.21271 0.98123 10.89082 0.012815 -0.004543 0.005746 4.69081 4.41848 5.12378 0.004632 0.006580 -0.005821 8.17141 7.43106 4.90273 -0.017881 -0.009235 -0.000514 2.01027 8.06564 9.18286 0.000692 0.003958 0.007136 5.90114 10.59832 9.38018 0.011474 0.012280 0.011966 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0.006589 10.24077 11.47749 11.07509 -0.001165 0.006684 -0.009683 8.49918 9.73803 10.93547 -0.001515 0.001642 -0.006562 1.28352 11.83875 0.15772 -0.008001 -0.001299 -0.015716 1.82539 12.52958 2.47820 0.004413 -0.000104 0.009481 11.08623 13.08456 3.26253 0.002328 -0.001848 -0.002093 10.54364 12.29816 0.98573 0.003025 -0.002590 -0.009357 1.48705 1.80481 7.65897 0.008024 0.004953 0.001370 10.90151 12.23620 7.73288 0.002684 0.007171 0.002295 9.78843 1.12906 11.97338 -0.007333 -0.009982 -0.014219 9.13943 1.91299 0.66959 -0.001584 -0.004804 0.007580 13.26768 2.67265 1.61659 -0.011673 0.003580 0.014314 0.46938 1.84071 12.93383 -0.004526 -0.001151 0.002914 8.92098 4.07178 1.16352 -0.002351 0.003637 -0.019336 7.00944 5.23852 2.22604 -0.011815 0.010165 -0.009050 8.49891 4.14894 6.10926 -0.003766 0.000275 0.019277 10.39799 2.92577 5.03639 -0.001796 0.001418 0.000971 7.23837 9.09496 7.22915 0.000534 0.000826 -0.002865 3.12798 6.13359 7.18209 -0.003491 -0.002331 -0.009335 1.09367 10.12133 9.31160 0.008255 0.002835 0.006897 13.40367 12.11509 9.97297 0.012225 0.001384 0.000941 3.57349 0.29443 11.57358 -0.007850 -0.004223 -0.004040 4.73851 11.64806 11.05232 -0.010241 -0.001314 0.001184 13.28178 3.36048 11.25876 -0.010706 0.013318 0.034304 11.52467 3.44069 9.49977 -0.007006 0.004551 -0.004072 1.16242 4.97883 6.93228 -0.006924 -0.011870 0.014400 2.92306 4.34239 8.54937 0.007292 -0.002095 -0.006415 11.80288 7.26590 3.76148 -0.006425 -0.001895 0.009842 9.74147 8.43249 8.26646 0.006005 -0.002483 -0.005732 7.79763 10.63915 2.48520 0.000419 -0.001735 -0.004327 6.39674 12.54472 1.74455 0.005426 -0.004622 0.004300 7.87350 1.43424 5.02587 0.003098 0.005049 0.006373 9.28261 12.98976 5.77468 0.013771 0.004515 0.007645 4.06021 2.74099 3.07368 0.003156 0.003446 0.033962 2.84196 3.46710 1.01884 0.013132 -0.001507 0.009345 5.81656 1.50122 12.12777 -0.008271 0.007230 0.002449 7.05387 0.84604 0.61011 -0.001213 -0.003447 -0.000438 11.31225 6.59729 10.41333 -0.003931 -0.001499 0.000840 3.70665 2.84887 12.30845 -0.003027 -0.005462 0.000701 ----------------------------------------------------------------------------------- total drift: -0.002523 0.005793 0.038327 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6402676255 eV energy without entropy= -1428.6878200578 energy(sigma->0) = -1428.65611844 d Force = 0.1509881E-03[-0.287E-04, 0.331E-03] d Energy = 0.1888859E-03-0.379E-04 d Force = 0.1809695E+00[ 0.181E+00, 0.181E+00] d Ewald = 0.1809701E+00-0.555E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 119( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1415680E-03 (-0.4007488E-01) number of electron 692.0000008 magnetization augmentation part 29.5122818 magnetization free energy = -0.142864040879E+04 energy without entropy= -0.142868792764E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 119( 2) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.6650711E-03 (-0.8446642E-03) number of electron 692.0000008 magnetization augmentation part 29.5125787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9499 0.9499 free energy = -0.142864107387E+04 energy without entropy= -0.142868864104E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 119( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.4966588E-04 (-0.2018536E-04) number of electron 692.0000008 magnetization augmentation part 29.5125514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 0.9737 2.0112 free energy = -0.142864102420E+04 energy without entropy= -0.142868860436E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 119( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.4508911E-06 (-0.1204006E-04) number of electron 692.0000008 magnetization augmentation part 29.5123838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 2.2845 0.9398 0.9398 free energy = -0.142864102375E+04 energy without entropy= -0.142868856360E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 119( 5) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.2270099E-07 (-0.1969682E-05) number of electron 692.0000008 magnetization augmentation part 29.5123838 magnetization free energy = -0.142864102373E+04 energy without entropy= -0.142868859321E+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 -57.1520 2 -55.2506 3 -55.2679 4 -57.1731 5 -55.1159 6 -55.3215 7 -55.3349 8 -55.2204 9 -57.2606 10 -57.2844 11 -55.3763 12 -54.4559 13 -54.3376 14 -55.8895 15 -54.3895 16 -54.5074 17 -55.6911 18 -54.2694 19 -54.3708 20 -55.4069 21 -54.4243 22 -54.2608 23 -57.4246 24 -55.5342 25 -55.5289 26 -57.4655 27 -55.4309 28 -55.5367 29 -55.5071 30 -55.3549 31 -57.4038 32 -57.4420 33 -55.3183 34 -54.1302 35 -54.0799 36 -55.4446 37 -53.8949 38 -54.1535 39 -55.5839 40 -54.1480 41 -54.3210 42 -55.2670 43 -54.2802 44 -54.1378 45 -57.3226 46 -55.3488 47 -55.4261 48 -57.3086 49 -55.2922 50 -55.4987 51 -55.2729 52 -55.2183 53 -56.9593 54 -57.5120 55 -55.3782 56 -54.2076 57 -54.2987 58 -55.7113 59 -54.1805 60 -54.2800 61 -55.9874 62 -54.3962 63 -54.5669 64 -55.4096 65 -54.6691 66 -54.5120 67 -57.2277 68 -55.3981 69 -55.3957 70 -57.2859 71 -55.2412 72 -55.3403 73 -55.3887 74 -55.3178 75 -57.3273 76 -57.1705 77 -55.3174 78 -54.1840 79 -54.2387 80 -55.7609 81 -54.1477 82 -54.1959 83 -56.4710 84 -55.0593 85 -55.0466 86 -56.0673 87 -55.2003 88 -54.6405 89 -57.8909 90 -55.6208 91 -55.6243 92 -57.7371 93 -55.4319 94 -55.4612 95 -55.4392 96 -55.4195 97 -57.3609 98 -57.3113 99 -55.4521 100 -54.5484 101 -54.4348 102 -55.8758 103 -54.3196 104 -54.5256 105 -55.4681 106 -53.7927 107 -53.8571 108 -53.6469 109 -53.9760 110 -54.0523 111 -70.2706 112 -70.6442 113 -70.9016 114 -70.8716 115 -70.7011 116 -70.5767 117 -70.6017 118 -70.6970 119 -71.2068 120 -70.8111 121 -77.2821 122 -75.8420 123 -75.8182 124 -75.9618 125 -76.0191 126 -76.8742 127 -76.1006 128 -76.1846 129 -76.1416 130 -76.1462 131 -77.3066 132 -76.1012 133 -75.9431 134 -75.5399 135 -75.7686 136 -77.1988 137 -75.8604 138 -76.0215 139 -76.0114 140 -75.8796 141 -77.1423 142 -76.7096 143 -76.4636 144 -76.0761 145 -76.0022 146 -37.9660 147 -38.1326 148 -37.6394 149 -37.6459 150 -37.7728 151 -37.7861 152 -37.4851 153 -37.5253 154 -37.7699 155 -37.6693 156 -38.4099 157 -38.2184 158 -37.2842 159 -37.4124 160 -36.9853 161 -37.2980 162 -37.3381 163 -37.4347 164 -37.5798 165 -37.4516 166 -38.3039 167 -38.1321 168 -37.2403 169 -37.7281 170 -37.4172 171 -37.4435 172 -37.6434 173 -37.7304 174 -38.0371 175 -37.8652 176 -38.1862 177 -38.2681 178 -37.2764 179 -37.6862 180 -37.3855 181 -37.2085 182 -37.9042 183 -38.1215 184 -38.1928 185 -37.7574 186 -38.3403 187 -38.3745 188 -37.7068 189 -37.7483 190 -37.6052 191 -37.8197 192 -36.8880 193 -37.0567 194 -37.3172 195 -37.5773 196 -39.8371 197 -36.7954 E-fermi : -0.3955 XC(G=0): -7.3457 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0030 2.00000 2 -22.6865 2.00000 3 -22.6833 2.00000 4 -22.6215 2.00000 5 -22.6201 2.00000 6 -22.5695 2.00000 7 -22.5647 2.00000 8 -22.5433 2.00000 9 -22.4801 2.00000 10 -22.4489 2.00000 11 -22.4147 2.00000 12 -22.3973 2.00000 13 -22.3473 2.00000 14 -22.2973 2.00000 15 -22.2265 2.00000 16 -22.0976 2.00000 17 -22.0795 2.00000 18 -21.9877 2.00000 19 -21.9339 2.00000 20 -21.9099 2.00000 21 -21.8769 2.00000 22 -21.8634 2.00000 23 -21.8002 2.00000 24 -21.7412 2.00000 25 -21.5018 2.00000 26 -20.2890 2.00000 27 -19.9487 2.00000 28 -19.8850 2.00000 29 -19.8834 2.00000 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-0.001606 0.004867 0.003372 3.33759 10.49498 0.61161 -0.000548 -0.006135 0.004332 12.30099 11.47962 12.73506 -0.007949 -0.016216 -0.029678 7.71042 1.04192 10.31514 0.002299 -0.000297 0.007945 4.85127 3.84264 7.99898 0.007350 0.002252 0.003843 9.76736 5.76633 13.34418 -0.005444 0.003359 -0.003315 6.55265 8.45607 11.37607 0.006145 0.010281 0.002648 10.91220 2.79131 2.57881 0.004446 0.003390 0.026103 11.92536 11.29817 5.07329 0.000879 0.001934 0.001534 1.52394 1.25090 4.62966 0.000687 0.000467 0.003246 10.32511 13.32901 10.33970 0.000107 0.005055 -0.002369 2.31908 3.64661 11.00041 -0.016594 -0.000385 -0.023866 1.21234 0.98035 10.89106 0.006848 0.004542 0.006782 4.68984 4.41844 5.12296 0.000510 0.002783 -0.007640 8.17074 7.43055 4.90238 -0.007131 -0.000740 -0.001268 2.00969 8.06516 9.18275 -0.002911 0.000258 0.006142 5.90039 10.59838 9.37969 -0.008879 -0.009805 0.002032 6.24709 1.46030 3.14907 0.010907 0.006451 0.023614 10.54160 5.67573 9.07355 -0.007996 0.007284 -0.000550 13.01963 4.88004 5.25197 -0.001914 -0.002443 -0.001048 8.77783 10.87918 6.97725 -0.007335 0.005858 0.003688 10.22476 9.66839 2.75610 0.002826 -0.006087 0.012445 1.37085 9.89774 11.98415 0.000092 -0.003494 0.002147 1.04021 5.27597 0.52509 -0.003559 0.003519 -0.002476 5.22607 10.37880 2.44546 0.002808 -0.002273 -0.008112 5.40338 11.63795 4.57695 -0.005098 -0.002296 0.004875 2.20385 9.26624 6.22651 0.002549 0.002834 0.006928 2.03967 7.99529 4.09669 0.000075 0.000891 0.001180 6.51369 11.58952 6.74725 0.003955 -0.001737 0.000969 7.53520 0.10035 7.77805 -0.000359 0.007807 0.001979 3.62419 1.73635 8.56743 -0.004220 0.013449 0.004761 2.59687 13.16886 7.54262 -0.007916 -0.002488 0.000704 5.44014 6.22775 9.67936 -0.002062 0.004988 -0.001460 8.90348 3.30351 11.97272 -0.007332 0.003944 -0.000558 10.26368 7.73036 0.79531 -0.002694 -0.001737 0.000626 12.01495 9.45768 0.89783 -0.002811 -0.002819 0.000539 10.24276 11.47757 11.07376 -0.001601 0.000797 -0.005358 8.50084 9.73827 10.93410 0.000561 0.001014 -0.003921 1.28439 11.83865 0.15777 -0.006028 -0.001945 -0.015219 1.82616 12.52944 2.47850 0.001418 -0.000360 0.008319 11.08658 13.08497 3.26199 0.002743 -0.003117 -0.003107 10.54464 12.29860 0.98485 0.001838 -0.002380 -0.010404 1.48731 1.80415 7.65918 -0.000390 -0.000664 0.001384 10.90098 12.23627 7.73234 0.004751 0.009264 0.002381 9.78767 1.12908 11.97277 -0.001389 -0.006351 -0.007034 9.13921 1.91331 0.66942 -0.000248 -0.004548 0.007802 13.26732 2.67247 1.61665 -0.006632 0.004220 0.015095 0.46922 1.84039 12.93383 -0.005732 -0.001688 0.000910 8.92055 4.07165 1.16270 -0.001858 0.002927 -0.018668 7.00850 5.23825 2.22503 -0.003145 0.003665 -0.001604 8.49833 4.14939 6.10918 -0.003997 0.000797 0.011919 10.39765 2.92666 5.03591 0.003912 -0.003110 0.007782 7.23764 9.09465 7.22846 -0.002314 -0.002112 -0.003304 3.12732 6.13355 7.18154 -0.005478 -0.003729 -0.008361 1.09304 10.12086 9.31146 0.006846 0.002279 0.006321 13.40330 12.11472 9.97291 0.009209 0.002254 0.000921 3.57277 0.29371 11.57335 -0.002110 0.003815 0.002169 4.73768 11.64755 11.05219 0.000470 -0.002460 0.004023 13.28271 3.36041 11.25917 -0.005958 0.007006 0.010541 11.52490 3.44081 9.50047 -0.003484 0.005316 -0.004513 1.16201 4.97772 6.93154 -0.007800 -0.013232 0.015528 2.92335 4.34082 8.54765 -0.001552 -0.003736 -0.004627 11.80232 7.26535 3.76160 -0.007968 -0.000266 0.013068 9.74138 8.43260 8.26670 0.005233 -0.004145 -0.000265 7.79773 10.63877 2.48558 0.000077 0.003020 -0.002561 6.39703 12.54463 1.74456 0.005981 -0.001553 0.005955 7.87411 1.43438 5.02609 0.003397 0.002682 0.004778 9.28299 12.98968 5.77527 0.010189 0.003815 0.003736 4.06152 2.74180 3.07495 0.004469 0.001894 0.021730 2.84230 3.46736 1.02033 0.002446 0.003833 0.007928 5.81495 1.50026 12.12737 -0.004422 0.004096 0.000003 7.05347 0.84564 0.60948 -0.006648 0.000028 0.003080 11.31270 6.59643 10.41355 0.000005 0.002025 0.003115 3.70515 2.84813 12.30918 0.003136 -0.008230 0.009588 ----------------------------------------------------------------------------------- total drift: -0.002415 0.006871 0.029655 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6410237258 eV energy without entropy= -1428.6885932134 energy(sigma->0) = -1428.65688022 d Force = 0.6809033E-03[ 0.486E-03, 0.876E-03] d Energy = 0.7561003E-03-0.752E-04 d Force = 0.4699406E+00[ 0.471E+00, 0.469E+00] d Ewald = 0.4699405E+00 0.187E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000756 1 .order -0.000681 -0.000876 -0.000486 (g-gl).g = 0.373E-02 g.g = 0.353E-02 gl.gl = 0.388E-02 g(Force) = 0.353E-02 g(Stress)= 0.000E+00 ortho =-0.159E-03 gamma = 0.95947 trial = 0.25967 opt step = 0.37988 (harmonic = 0.58339) maximal distance =0.00291538 next E = -1428.641144 (d E = -0.00088) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 120( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5684939E-04 (-0.8585731E-02) number of electron 692.0000009 magnetization augmentation part 29.5120665 magnetization free energy = -0.142864108060E+04 energy without entropy= -0.142868861122E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 120( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1455430E-03 (-0.1817062E-03) number of electron 692.0000009 magnetization augmentation part 29.5121917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9553 0.9553 free energy = -0.142864122614E+04 energy without entropy= -0.142868879125E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 120( 3) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.1035423E-04 (-0.4030913E-05) number of electron 692.0000009 magnetization augmentation part 29.5121757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5250 0.9654 2.0846 free energy = -0.142864121579E+04 energy without entropy= -0.142868877833E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 120( 4) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.1483131E-06 (-0.2734201E-05) number of electron 692.0000009 magnetization augmentation part 29.5121757 magnetization free energy = -0.142864121593E+04 energy without entropy= -0.142868876617E+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 -57.1525 2 -55.2511 3 -55.2685 4 -57.1726 5 -55.1163 6 -55.3218 7 -55.3353 8 -55.2208 9 -57.2607 10 -57.2848 11 -55.3766 12 -54.4563 13 -54.3379 14 -55.8900 15 -54.3897 16 -54.5075 17 -55.6911 18 -54.2697 19 -54.3710 20 -55.4070 21 -54.4244 22 -54.2608 23 -57.4244 24 -55.5340 25 -55.5289 26 -57.4652 27 -55.4308 28 -55.5367 29 -55.5072 30 -55.3548 31 -57.4037 32 -57.4421 33 -55.3184 34 -54.1303 35 -54.0803 36 -55.4449 37 -53.8952 38 -54.1536 39 -55.5840 40 -54.1479 41 -54.3210 42 -55.2672 43 -54.2803 44 -54.1379 45 -57.3228 46 -55.3487 47 -55.4259 48 -57.3083 49 -55.2919 50 -55.4985 51 -55.2730 52 -55.2183 53 -56.9595 54 -57.5123 55 -55.3785 56 -54.2079 57 -54.2988 58 -55.7115 59 -54.1805 60 -54.2802 61 -55.9876 62 -54.3964 63 -54.5669 64 -55.4094 65 -54.6691 66 -54.5117 67 -57.2277 68 -55.3983 69 -55.3958 70 -57.2857 71 -55.2414 72 -55.3407 73 -55.3889 74 -55.3177 75 -57.3278 76 -57.1701 77 -55.3174 78 -54.1839 79 -54.2384 80 -55.7608 81 -54.1472 82 -54.1957 83 -56.4710 84 -55.0598 85 -55.0467 86 -56.0674 87 -55.1996 88 -54.6400 89 -57.8911 90 -55.6213 91 -55.6247 92 -57.7365 93 -55.4323 94 -55.4616 95 -55.4395 96 -55.4198 97 -57.3613 98 -57.3115 99 -55.4523 100 -54.5489 101 -54.4353 102 -55.8758 103 -54.3200 104 -54.5260 105 -55.4675 106 -53.7922 107 -53.8566 108 -53.6466 109 -53.9757 110 -54.0521 111 -70.2707 112 -70.6446 113 -70.9007 114 -70.8718 115 -70.7011 116 -70.5767 117 -70.6006 118 -70.6970 119 -71.2070 120 -70.8108 121 -77.2826 122 -75.8418 123 -75.8174 124 -75.9613 125 -76.0196 126 -76.8735 127 -76.1012 128 -76.1849 129 -76.1415 130 -76.1459 131 -77.3077 132 -76.1014 133 -75.9427 134 -75.5399 135 -75.7696 136 -77.1991 137 -75.8598 138 -76.0224 139 -76.0114 140 -75.8787 141 -77.1410 142 -76.7096 143 -76.4618 144 -76.0771 145 -76.0029 146 -37.9653 147 -38.1324 148 -37.6398 149 -37.6467 150 -37.7739 151 -37.7870 152 -37.4847 153 -37.5257 154 -37.7703 155 -37.6696 156 -38.4101 157 -38.2189 158 -37.2834 159 -37.4115 160 -36.9849 161 -37.2976 162 -37.3379 163 -37.4344 164 -37.5799 165 -37.4514 166 -38.3021 167 -38.1324 168 -37.2394 169 -37.7273 170 -37.4175 171 -37.4436 172 -37.6435 173 -37.7286 174 -38.0363 175 -37.8658 176 -38.1860 177 -38.2681 178 -37.2766 179 -37.6863 180 -37.3867 181 -37.2095 182 -37.9015 183 -38.1211 184 -38.1917 185 -37.7560 186 -38.3401 187 -38.3755 188 -37.7066 189 -37.7484 190 -37.6052 191 -37.8197 192 -36.8858 193 -37.0581 194 -37.3184 195 -37.5753 196 -39.8365 197 -36.7933 E-fermi : -0.3952 XC(G=0): -7.3457 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0025 2.00000 2 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151 -7.8707 2.00000 152 -7.8507 2.00000 153 -7.8035 2.00000 154 -7.7810 2.00000 155 -7.7149 2.00000 156 -7.6751 2.00000 157 -7.6284 2.00000 158 -7.5754 2.00000 159 -7.5333 2.00000 160 -7.4286 2.00000 161 -7.3975 2.00000 162 -7.3440 2.00000 163 -7.3020 2.00000 164 -7.2164 2.00000 165 -7.1916 2.00000 166 -7.1565 2.00000 167 -7.1460 2.00000 168 -7.1232 2.00000 169 -7.1178 2.00000 170 -7.1061 2.00000 171 -7.0522 2.00000 172 -7.0306 2.00000 173 -7.0177 2.00000 174 -7.0025 2.00000 175 -6.9643 2.00000 176 -6.9354 2.00000 177 -6.9130 2.00000 178 -6.8923 2.00000 179 -6.8543 2.00000 180 -6.8255 2.00000 181 -6.8167 2.00000 182 -6.8012 2.00000 183 -6.7494 2.00000 184 -6.7436 2.00000 185 -6.6912 2.00000 186 -6.6825 2.00000 187 -6.6638 2.00000 188 -6.6333 2.00000 189 -6.5882 2.00000 190 -6.5677 2.00000 191 -6.5214 2.00000 192 -6.4832 2.00000 193 -6.4643 2.00000 194 -6.4394 2.00000 195 -6.3975 2.00000 196 -6.3882 2.00000 197 -6.3787 2.00000 198 -6.3627 2.00000 199 -6.3393 2.00000 200 -6.2966 2.00000 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.127 -4.359 -0.452 -0.036 -0.308 -0.106 -0.004 -0.069 -4.359 2.233 0.286 0.055 0.236 0.067 0.003 0.045 -0.452 0.286 1.889 -0.197 0.246 0.204 -0.039 0.035 -0.036 0.055 -0.197 1.403 0.211 -0.039 0.119 0.028 -0.308 0.236 0.246 0.211 1.519 0.034 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1709861 -15.7049613 -18.2947358 1.8589020 -1.0873582 4.4521276 in kB -13.1551973 -10.2425267 -11.9315366 1.2123464 -0.7091578 2.9036070 external PRESSURE = -11.7764202 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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energy without entropy= -1428.6887661664 energy(sigma->0) = -1428.65706601 d Force = 0.1672322E-03[ 0.110E-03, 0.225E-03] d Energy = 0.1922092E-03-0.250E-04 d Force = 0.2183772E+00[ 0.219E+00, 0.218E+00] d Ewald = 0.2183773E+00-0.597E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 121( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4376790E-03 (-0.3433094E-01) number of electron 692.0000010 magnetization augmentation part 29.5112403 magnetization free energy = -0.142864077811E+04 energy without entropy= -0.142868829748E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 121( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.5672235E-03 (-0.7218539E-03) number of electron 692.0000010 magnetization augmentation part 29.5115239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9503 0.9503 free energy = -0.142864134533E+04 energy without entropy= -0.142868892289E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 121( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.4276850E-04 (-0.1726734E-04) number of electron 692.0000010 magnetization augmentation part 29.5115022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 0.9757 2.0124 free energy = -0.142864130256E+04 energy without entropy= -0.142868889454E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 121( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.6736518E-06 (-0.1029667E-04) number of electron 692.0000010 magnetization augmentation part 29.5113389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 2.2845 0.9423 0.9423 free energy = -0.142864130189E+04 energy without entropy= -0.142868887052E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 121( 5) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.2629531E-07 (-0.1673265E-05) number of electron 692.0000010 magnetization augmentation part 29.5113389 magnetization free energy = -0.142864130186E+04 energy without entropy= -0.142868890059E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1532 2 -55.2522 3 -55.2696 4 -57.1721 5 -55.1169 6 -55.3224 7 -55.3359 8 -55.2215 9 -57.2603 10 -57.2854 11 -55.3770 12 -54.4570 13 -54.3383 14 -55.8907 15 -54.3899 16 -54.5077 17 -55.6913 18 -54.2702 19 -54.3712 20 -55.4068 21 -54.4247 22 -54.2610 23 -57.4245 24 -55.5340 25 -55.5290 26 -57.4651 27 -55.4308 28 -55.5365 29 -55.5073 30 -55.3547 31 -57.4034 32 -57.4420 33 -55.3184 34 -54.1308 35 -54.0807 36 -55.4448 37 -53.8958 38 -54.1539 39 -55.5835 40 -54.1474 41 -54.3212 42 -55.2670 43 -54.2806 44 -54.1376 45 -57.3229 46 -55.3484 47 -55.4253 48 -57.3077 49 -55.2913 50 -55.4981 51 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575 total augmentation occupancy for first ion, spin component: 1 9.123 -4.356 -0.452 -0.035 -0.307 -0.106 -0.004 -0.068 -4.356 2.232 0.286 0.055 0.235 0.067 0.003 0.045 -0.452 0.286 1.889 -0.196 0.246 0.204 -0.039 0.035 -0.035 0.055 -0.196 1.403 0.211 -0.039 0.119 0.028 -0.307 0.235 0.246 0.211 1.519 0.034 0.028 0.130 -0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.068 0.045 0.035 0.028 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3846.28925 100.42500 -2803.65652 -141.00106 2265.76587 1185.00021 Hartree 6008.39881 9686.54572 6614.39582 -285.60458 1159.90021 245.07996 E(xc) -2772.85498 -2774.58262 -2771.80957 1.09178 5.78064 5.02384 Local -10797.97862-18511.10888-12491.50933 455.46337 -3354.14076 -1347.48444 n-local -1259.49554 -1258.80125 -1258.55469 -8.32901 0.24639 -5.35026 augment 137.10083 139.36061 140.83977 -0.39038 2.27413 0.16184 Kinetic 11615.03740 11706.59038 11656.01055 -19.38382 -80.90875 -77.94075 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2669715 -15.7566645 -18.4695958 1.8462946 -1.0822652 4.4903942 in kB -13.2177974 -10.2762467 -12.0455775 1.2041241 -0.7058362 2.9285639 external PRESSURE = -11.8465405 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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10.26438 10.63681 11.76252 0.022238 0.016429 0.000509 9.28074 9.65650 11.69067 0.002617 -0.006704 -0.001365 12.61595 11.97749 0.45360 -0.009207 0.010308 0.014523 0.48071 12.10262 0.84341 0.021295 0.004705 0.011204 0.78775 12.50001 2.15050 -0.002589 0.001829 0.005454 13.21979 12.80450 3.03157 -0.007080 0.000134 0.023276 11.89010 12.78757 2.58730 0.004928 0.001651 -0.006376 11.58273 12.36111 1.31106 0.009050 0.009096 0.024906 12.54298 12.32474 5.32110 0.010428 0.012760 -0.002892 12.59883 13.03410 6.60508 -0.001767 -0.017033 -0.023046 0.19265 0.47130 6.54666 -0.006379 0.001748 0.014196 0.68270 0.52359 5.12529 0.005242 0.003284 0.000276 0.61484 1.15223 7.68513 0.027440 0.013262 -0.013143 13.30918 0.95430 8.82967 -0.006603 -0.001220 0.013336 12.13701 0.20340 8.79888 -0.001269 -0.001605 0.011553 11.76930 12.89700 7.70642 -0.003178 0.003743 0.001950 11.43722 0.31636 10.09094 0.014538 0.020937 0.016511 0.04001 1.47887 10.24461 -0.016351 -0.019671 -0.022327 11.90561 1.47648 12.25374 0.005439 -0.003701 -0.003826 10.55531 1.49691 12.64965 -0.007240 -0.009407 -0.009654 10.18885 1.94575 0.37972 -0.001526 -0.005161 -0.008848 11.16005 2.40688 1.27001 0.004794 -0.010585 -0.033687 12.50642 2.36049 0.89946 -0.002292 -0.004988 -0.017011 12.88040 1.88762 13.18274 -0.006614 -0.006774 -0.002639 9.76327 3.39914 3.03366 -0.026370 0.015782 0.004785 8.80097 4.03520 2.24044 0.015487 -0.010454 0.023965 7.73520 4.71026 2.84247 -0.009686 0.005317 -0.001162 7.61907 4.75374 4.23041 0.000534 0.008854 0.002304 8.57640 4.10147 5.02068 0.006568 -0.006083 -0.011211 9.63669 3.42386 4.43144 -0.013707 0.013664 -0.034136 5.38583 5.36887 5.40890 0.020289 0.001233 -0.010336 5.10949 6.50715 6.35901 0.006096 0.001637 -0.000388 6.21781 7.36260 6.35065 -0.001023 -0.002345 0.001297 7.16599 6.87522 5.32767 -0.011107 -0.039617 -0.027212 6.36327 8.44223 7.21763 -0.008932 0.021013 0.016840 5.29372 8.64772 8.07729 -0.001232 -0.000522 0.002313 4.14299 7.85739 8.04141 -0.006173 0.014952 0.008606 4.01891 6.75478 7.19352 -0.002325 -0.007090 -0.011289 3.14273 8.47322 8.96021 0.003208 0.017510 0.008306 5.09295 9.74783 9.04959 0.028140 0.038022 0.016403 3.03396 10.76300 10.03816 -0.005419 0.001695 0.004103 1.66894 10.91907 9.77076 0.019696 -0.009661 -0.001655 1.00221 12.08739 10.13044 -0.001756 -0.006386 -0.002438 1.70983 13.16264 10.67532 -0.009391 -0.004696 -0.003773 3.04056 12.96372 11.05739 -0.009621 -0.010616 -0.003912 3.69595 11.76799 10.76574 -0.027163 -0.020906 -0.015574 1.52540 3.59839 10.05295 0.022356 0.008383 -0.019945 0.11595 3.05310 10.24227 0.005881 0.006541 0.045002 12.57953 3.59314 9.27414 -0.015258 0.000886 -0.012035 12.96555 4.29576 8.18328 -0.007666 0.007333 0.000291 0.90067 4.50018 7.87688 0.020894 0.016376 -0.031395 1.87124 4.13940 8.74702 -0.009373 -0.010658 -0.003377 11.08394 5.87523 7.98791 0.003543 -0.026631 0.015471 10.87087 6.99651 7.06783 -0.006328 0.006268 -0.003116 11.50499 6.70303 5.85154 -0.006614 -0.009621 0.011735 12.28388 5.45439 6.03670 0.050607 -0.055826 -0.020828 11.37542 7.52175 4.73270 -0.010574 0.017812 -0.020121 10.62095 8.67152 4.94606 0.007417 -0.015705 -0.012844 10.10470 9.00980 6.19888 0.003979 0.001196 -0.007458 10.18869 8.18052 7.30535 -0.010476 0.007003 -0.009475 9.32827 10.25784 6.07225 0.017783 -0.031897 -0.023236 10.08549 9.65226 3.96486 -0.005366 0.000907 0.003972 8.61201 11.68757 4.18582 -0.003086 0.002003 -0.002687 7.82545 11.57931 3.03516 -0.016016 0.013227 -0.013071 7.04631 12.65744 2.61195 0.006811 -0.006454 0.006967 7.05699 0.37722 3.35374 -0.012500 0.003504 -0.013373 7.88610 0.49641 4.47542 -0.018752 0.009878 -0.010622 8.66337 12.89988 4.88666 0.008352 -0.008399 0.006167 5.60274 1.73646 1.95742 0.001331 -0.005598 -0.027364 4.42385 2.47709 2.08194 -0.003511 0.000087 0.019630 3.75492 2.87696 0.92829 0.019274 -0.013684 -0.013398 4.24352 2.53373 13.20193 0.002640 -0.009020 -0.007659 5.42149 1.79227 13.10112 -0.035812 0.020733 0.005619 6.12049 1.40083 0.70433 0.021801 -0.014144 -0.004585 12.08856 6.85620 11.03268 0.002809 -0.024390 0.011624 3.37996 8.51592 1.87764 0.005572 0.000921 -0.012315 6.19917 2.15906 8.90557 -0.000635 -0.014362 0.004310 8.43416 7.46726 12.39383 0.001860 -0.005300 -0.002439 13.38681 13.01681 4.43261 -0.006346 -0.013641 -0.039189 12.26383 1.05764 10.93694 -0.008251 0.002661 0.012852 6.69561 5.62726 4.89649 -0.010825 0.002062 0.011101 3.73967 9.64413 9.49538 0.000285 -0.015092 -0.011053 12.04133 5.03160 7.38890 0.009657 0.008916 -0.016526 9.29768 10.56548 4.70870 0.000071 0.005173 -0.006863 3.80038 11.12416 6.75692 0.003164 0.004895 0.010538 12.20856 4.84422 12.19799 0.003734 0.011176 0.004459 12.55309 8.95479 10.14623 0.011517 -0.023551 0.022346 3.06861 6.27523 2.51019 -0.005395 0.017083 -0.006477 3.33830 10.49465 0.61153 0.003679 0.012405 0.000997 12.30317 11.48010 12.73414 -0.016952 -0.023935 -0.025797 7.70888 1.04222 10.31748 0.013879 -0.021891 0.016803 4.85308 3.84319 7.99811 0.003093 0.007258 0.003140 9.76728 5.76743 13.34479 -0.004296 0.001338 -0.003484 6.55416 8.45724 11.37475 0.002534 0.017874 0.002853 10.91242 2.79164 2.57878 -0.001367 0.005529 0.028433 11.92501 11.29828 5.07247 -0.001429 -0.002668 0.001869 1.52456 1.25043 4.62992 -0.002506 -0.004176 0.005017 10.32415 13.33018 10.33942 -0.000406 0.000869 -0.007296 2.32064 3.64483 10.99812 -0.006474 -0.001502 0.000627 1.21184 0.97914 10.89139 0.000247 0.020122 0.008459 4.68849 4.41839 5.12182 -0.002148 -0.001700 -0.008293 8.16982 7.42985 4.90190 0.008405 0.012039 -0.001261 2.00888 8.06449 9.18258 -0.005434 -0.003051 0.005037 5.89936 10.59848 9.37902 -0.033133 -0.038582 -0.009465 6.24819 1.46135 3.14947 0.025338 -0.009341 0.029814 10.54181 5.67540 9.07377 -0.009196 0.011678 0.002544 13.01853 4.87922 5.25207 -0.029675 0.020786 0.023339 8.77802 10.87894 6.97771 -0.023809 0.026725 0.030417 10.22416 9.66818 2.75644 0.004625 -0.007467 0.021391 1.37125 9.89726 11.98402 -0.000925 -0.011366 0.005380 1.04014 5.27622 0.52667 -0.002114 0.008191 -0.003828 5.22645 10.37921 2.44556 0.004228 -0.001840 -0.006756 5.40371 11.63821 4.57745 0.002335 0.006251 0.005709 2.20333 9.26811 6.22733 -0.005830 -0.002701 0.011402 2.03879 7.99689 4.09742 -0.007269 -0.007834 -0.003203 6.51407 11.58997 6.74779 -0.001152 0.000986 0.002032 7.53567 0.10079 7.77884 -0.000941 0.006347 -0.000230 3.62474 1.73708 8.56824 -0.005474 0.013289 0.004346 2.59733 13.16941 7.54318 -0.011389 -0.002568 0.000494 5.44219 6.22887 9.67787 -0.003930 0.005362 -0.003727 8.90241 3.30388 11.97442 -0.002860 0.002961 0.002730 10.26348 7.73157 0.79596 -0.002280 0.006241 -0.005012 12.01537 9.45876 0.89871 -0.010737 -0.000536 -0.007955 10.24553 11.47769 11.07191 -0.002383 -0.007292 0.000602 8.50315 9.73860 10.93220 0.003106 0.000034 -0.000415 1.28560 11.83851 0.15786 -0.003575 -0.002757 -0.014472 1.82721 12.52924 2.47892 -0.002982 -0.000729 0.006575 11.08707 13.08553 3.26123 0.003157 -0.004940 -0.004551 10.54604 12.29921 0.98363 0.000068 -0.002199 -0.011738 1.48767 1.80323 7.65947 -0.012061 -0.008417 0.001306 10.90023 12.23637 7.73160 0.007700 0.012269 0.002420 9.78662 1.12911 11.97194 0.007117 -0.001290 0.003039 9.13889 1.91375 0.66918 0.001736 -0.004209 0.008059 13.26681 2.67222 1.61673 0.000367 0.005120 0.016165 0.46898 1.83993 12.93383 -0.007464 -0.002521 -0.001962 8.91995 4.07148 1.16158 -0.001223 0.001892 -0.017750 7.00721 5.23786 2.22363 0.008905 -0.005353 0.008738 8.49753 4.15001 6.10908 -0.004294 0.001481 0.001822 10.39718 2.92789 5.03525 0.011912 -0.009448 0.017196 7.23662 9.09423 7.22750 -0.006130 -0.006049 -0.003915 3.12642 6.13351 7.18078 -0.008063 -0.005550 -0.007171 1.09217 10.12020 9.31126 0.005052 0.001717 0.005528 13.40279 12.11421 9.97282 0.005150 0.003518 0.000804 3.57177 0.29271 11.57303 0.005938 0.015090 0.010742 4.73653 11.64685 11.05200 0.015428 -0.004017 0.007898 13.28399 3.36031 11.25974 0.000475 -0.001573 -0.022047 11.52523 3.44096 9.50143 0.001383 0.006344 -0.005319 1.16143 4.97617 6.93051 -0.009048 -0.015179 0.017061 2.92375 4.33863 8.54526 -0.013927 -0.005972 -0.002185 11.80155 7.26459 3.76177 -0.010104 0.001992 0.017440 9.74124 8.43274 8.26703 0.004225 -0.006553 0.007066 7.79787 10.63824 2.48611 -0.000477 0.009465 -0.000276 6.39743 12.54449 1.74457 0.006495 0.002689 0.008047 7.87496 1.43458 5.02641 0.003701 -0.000629 0.002519 9.28353 12.98957 5.77608 0.005187 0.002886 -0.001796 4.06334 2.74292 3.07673 0.006207 -0.000346 0.004586 2.84278 3.46771 1.02242 -0.012276 0.011174 0.005749 5.81272 1.49893 12.12682 0.001010 -0.000218 -0.003507 7.05292 0.84510 0.60862 -0.013911 0.004736 0.007801 11.31334 6.59524 10.41384 0.005308 0.006989 0.006032 3.70307 2.84709 12.31020 0.011557 -0.011984 0.021690 ----------------------------------------------------------------------------------- total drift: 0.002658 0.011691 0.035102 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6413018627 eV energy without entropy= -1428.6889005921 energy(sigma->0) = -1428.65716811 d Force = 0.3393477E-04[-0.151E-03, 0.219E-03] d Energy = 0.8592772E-04-0.520E-04 d Force = 0.4383556E+00[ 0.439E+00, 0.437E+00] d Ewald = 0.4383558E+00-0.259E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 122( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6771071E-04 (-0.5693994E-02) number of electron 692.0000010 magnetization augmentation part 29.5118323 magnetization free energy = -0.142864123418E+04 energy without entropy= -0.142868883537E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 122( 2) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.8950861E-04 (-0.1178321E-03) number of electron 692.0000010 magnetization augmentation part 29.5117500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9513 0.9513 free energy = -0.142864132369E+04 energy without entropy= -0.142868890516E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 122( 3) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.7855902E-05 (-0.2844886E-05) number of electron 692.0000010 magnetization augmentation part 29.5117500 magnetization free energy = -0.142864131583E+04 energy without entropy= -0.142868888344E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1530 2 -55.2519 3 -55.2693 4 -57.1726 5 -55.1169 6 -55.3224 7 -55.3359 8 -55.2214 9 -57.2606 10 -57.2853 11 -55.3768 12 -54.4568 13 -54.3382 14 -55.8904 15 -54.3899 16 -54.5077 17 -55.6914 18 -54.2701 19 -54.3712 20 -55.4071 21 -54.4247 22 -54.2611 23 -57.4244 24 -55.5339 25 -55.5288 26 -57.4651 27 -55.4308 28 -55.5367 29 -55.5073 30 -55.3548 31 -57.4036 32 -57.4420 33 -55.3183 34 -54.1305 35 -54.0805 36 -55.4450 37 -53.8955 38 -54.1537 39 -55.5839 40 -54.1476 41 -54.3211 42 -55.2671 43 -54.2805 44 -54.1378 45 -57.3229 46 -55.3487 47 -55.4257 48 -57.3080 49 -55.2917 50 -55.4984 51 -55.2732 52 -55.2185 53 -56.9596 54 -57.5126 55 -55.3786 56 -54.2079 57 -54.2988 58 -55.7116 59 -54.1804 60 -54.2804 61 -55.9876 62 -54.3965 63 -54.5668 64 -55.4091 65 -54.6691 66 -54.5114 67 -57.2271 68 -55.3983 69 -55.3959 70 -57.2855 71 -55.2415 72 -55.3408 73 -55.3890 74 -55.3175 75 -57.3277 76 -57.1695 77 -55.3170 78 -54.1836 79 -54.2379 80 -55.7604 81 -54.1467 82 -54.1952 83 -56.4714 84 -55.0606 85 -55.0469 86 -56.0676 87 -55.1988 88 -54.6396 89 -57.8912 90 -55.6218 91 -55.6253 92 -57.7358 93 -55.4329 94 -55.4622 95 -55.4398 96 -55.4202 97 -57.3621 98 -57.3121 99 -55.4530 100 -54.5495 101 -54.4361 102 -55.8763 103 -54.3207 104 -54.5267 105 -55.4675 106 -53.7918 107 -53.8562 108 -53.6464 109 -53.9755 110 -54.0519 111 -70.2707 112 -70.6451 113 -70.8995 114 -70.8719 115 -70.7008 116 -70.5762 117 -70.5993 118 -70.6967 119 -71.2075 120 -70.8109 121 -77.2840 122 -75.8429 123 -75.8154 124 -75.9609 125 -76.0206 126 -76.8745 127 -76.1020 128 -76.1846 129 -76.1414 130 -76.1463 131 -77.3088 132 -76.1020 133 -75.9421 134 -75.5406 135 -75.7702 136 -77.1990 137 -75.8603 138 -76.0224 139 -76.0126 140 -75.8761 141 -77.1417 142 -76.7099 143 -76.4589 144 -76.0791 145 -76.0030 146 -37.9651 147 -38.1321 148 -37.6405 149 -37.6472 150 -37.7748 151 -37.7884 152 -37.4846 153 -37.5260 154 -37.7705 155 -37.6704 156 -38.4102 157 -38.2197 158 -37.2831 159 -37.4102 160 -36.9839 161 -37.2975 162 -37.3371 163 -37.4335 164 -37.5808 165 -37.4518 166 -38.3004 167 -38.1327 168 -37.2380 169 -37.7262 170 -37.4181 171 -37.4442 172 -37.6428 173 -37.7259 174 -38.0357 175 -37.8673 176 -38.1867 177 -38.2673 178 -37.2758 179 -37.6857 180 -37.3885 181 -37.2108 182 -37.8991 183 -38.1207 184 -38.1899 185 -37.7543 186 -38.3403 187 -38.3764 188 -37.7067 189 -37.7492 190 -37.6053 191 -37.8195 192 -36.8826 193 -37.0595 194 -37.3199 195 -37.5731 196 -39.8364 197 -36.7911 E-fermi : -0.3950 XC(G=0): -7.3457 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0020 2.00000 2 -22.6873 2.00000 3 -22.6851 2.00000 4 -22.6230 2.00000 5 -22.6219 2.00000 6 -22.5702 2.00000 7 -22.5631 2.00000 8 -22.5452 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6.69591 5.62728 4.89681 -0.009092 0.000440 0.008364 3.73989 9.64427 9.49546 -0.000144 -0.012201 -0.009252 12.04138 5.03169 7.38886 0.011734 0.005706 -0.016822 9.29771 10.56558 4.70849 0.001069 0.002314 -0.003410 3.80040 11.12400 6.75662 0.002113 0.005056 0.012590 12.20839 4.84444 12.19774 0.002800 0.007522 0.005451 12.55305 8.95503 10.14618 0.008607 -0.018434 0.016778 3.06875 6.27504 2.50978 -0.004602 0.014281 -0.002850 3.33811 10.49474 0.61155 0.002926 0.007150 0.001824 12.30258 11.47997 12.73439 -0.013327 -0.021630 -0.027490 7.70930 1.04214 10.31684 0.009961 -0.015812 0.015387 4.85259 3.84304 7.99835 0.005209 0.006106 0.003033 9.76730 5.76713 13.34462 -0.004562 0.002455 -0.003160 6.55375 8.45692 11.37511 0.004102 0.016509 0.002106 10.91236 2.79155 2.57879 0.000113 0.005104 0.027617 11.92511 11.29825 5.07269 -0.001114 -0.001530 0.001452 1.52439 1.25056 4.62985 -0.001367 -0.003109 0.004662 10.32441 13.32986 10.33950 -0.000628 0.002381 -0.006221 2.32021 3.64531 10.99874 -0.008520 -0.001875 -0.006947 1.21198 0.97947 10.89130 0.001652 0.015131 0.008464 4.68886 4.41840 5.12213 -0.001692 -0.000534 -0.008348 8.17007 7.43004 4.90203 0.004306 0.008580 -0.001385 2.00910 8.06468 9.18263 -0.004881 -0.002202 0.005332 5.89964 10.59845 9.37920 -0.026604 -0.030626 -0.006456 6.24789 1.46107 3.14936 0.022620 -0.004463 0.028215 10.54175 5.67549 9.07371 -0.008872 0.010476 0.001905 13.01883 4.87944 5.25204 -0.022645 0.014345 0.016786 8.77797 10.87900 6.97758 -0.019388 0.021134 0.023432 10.22432 9.66824 2.75635 0.003833 -0.007209 0.019389 1.37114 9.89739 11.98406 -0.000647 -0.009323 0.004492 1.04016 5.27615 0.52624 -0.002533 0.006936 -0.003432 5.22634 10.37910 2.44553 0.003835 -0.001980 -0.007132 5.40362 11.63814 4.57731 0.000384 0.004016 0.005477 2.20347 9.26760 6.22710 -0.003607 -0.001234 0.010297 2.03903 7.99646 4.09722 -0.005300 -0.005461 -0.002018 6.51397 11.58984 6.74764 0.000160 0.000299 0.001758 7.53555 0.10067 7.77862 -0.000774 0.006736 0.000365 3.62459 1.73688 8.56802 -0.005132 0.013321 0.004384 2.59720 13.16926 7.54303 -0.010403 -0.002536 0.000539 5.44163 6.22856 9.67828 -0.003408 0.005254 -0.003137 8.90270 3.30378 11.97396 -0.004103 0.003218 0.001862 10.26354 7.73124 0.79579 -0.002432 0.004199 -0.003567 12.01526 9.45847 0.89847 -0.008625 -0.001167 -0.005607 10.24477 11.47766 11.07241 -0.002146 -0.005127 -0.001053 8.50252 9.73851 10.93272 0.002495 0.000250 -0.001381 1.28527 11.83855 0.15783 -0.004156 -0.002536 -0.014776 1.82693 12.52929 2.47880 -0.001723 -0.000616 0.007059 11.08694 13.08538 3.26144 0.003116 -0.004468 -0.004216 10.54566 12.29905 0.98396 0.000622 -0.002248 -0.011337 1.48757 1.80348 7.65939 -0.008953 -0.006360 0.001304 10.90043 12.23634 7.73180 0.006886 0.011472 0.002393 9.78691 1.12910 11.97217 0.004854 -0.002650 0.000301 9.13898 1.91363 0.66925 0.001188 -0.004265 0.007989 13.26695 2.67229 1.61670 -0.001561 0.004859 0.015885 0.46905 1.84005 12.93383 -0.007039 -0.002333 -0.001152 8.92012 4.07153 1.16188 -0.001420 0.002124 -0.018070 7.00756 5.23796 2.22401 0.005605 -0.002961 0.005899 8.49775 4.14984 6.10911 -0.004204 0.001272 0.004486 10.39731 2.92755 5.03543 0.009738 -0.007702 0.014599 7.23690 9.09435 7.22776 -0.005210 -0.005081 -0.003777 3.12666 6.13352 7.18099 -0.007386 -0.005105 -0.007494 1.09240 10.12038 9.31131 0.005462 0.001733 0.005651 13.40293 12.11435 9.97285 0.006110 0.003162 0.000809 3.57204 0.29299 11.57312 0.003817 0.012095 0.008450 4.73685 11.64704 11.05205 0.011430 -0.003621 0.006849 13.28364 3.36034 11.25958 -0.001157 0.000646 -0.013474 11.52514 3.44092 9.50117 0.000101 0.006065 -0.005089 1.16159 4.97659 6.93079 -0.008755 -0.014682 0.016573 2.92364 4.33922 8.54591 -0.010641 -0.005413 -0.002868 11.80176 7.26480 3.76172 -0.009599 0.001389 0.016308 9.74128 8.43270 8.26694 0.004470 -0.005854 0.005114 7.79783 10.63839 2.48596 -0.000374 0.007736 -0.000875 6.39732 12.54453 1.74457 0.006353 0.001515 0.007494 7.87473 1.43453 5.02632 0.003604 0.000272 0.003086 9.28338 12.98960 5.77586 0.006545 0.003145 -0.000300 4.06285 2.74262 3.07625 0.005768 0.000325 0.009310 2.84265 3.46762 1.02185 -0.008394 0.009254 0.006370 5.81332 1.49929 12.12697 -0.000446 0.000943 -0.002585 7.05307 0.84525 0.60885 -0.011851 0.003435 0.006503 11.31317 6.59556 10.41376 0.003979 0.005552 0.005267 3.70364 2.84737 12.30993 0.009232 -0.010930 0.018302 ----------------------------------------------------------------------------------- total drift: 0.002205 0.012148 0.036419 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6413158310 eV energy without entropy= -1428.6888834365 energy(sigma->0) = -1428.65717170 d Force = 0.2143788E-04[-0.188E-04, 0.617E-04] d Energy = 0.1396830E-04 0.747E-05 d Force =-0.1792480E+00[-0.179E+00,-0.179E+00] d Ewald =-0.1792478E+00-0.236E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 123( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1641201E-03 (-0.5032579E-01) number of electron 692.0000012 magnetization augmentation part 29.5110353 magnetization free energy = -0.142864115957E+04 energy without entropy= -0.142868858654E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 123( 2) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.8650111E-03 (-0.1091903E-02) number of electron 692.0000012 magnetization augmentation part 29.5113304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9471 0.9471 free energy = -0.142864202458E+04 energy without entropy= -0.142868949088E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 123( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.6622021E-04 (-0.2603974E-04) number of electron 692.0000012 magnetization augmentation part 29.5113904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4791 0.9962 1.9619 free energy = -0.142864195836E+04 energy without entropy= -0.142868946743E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 123( 4) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.4038440E-05 (-0.1395358E-04) number of electron 692.0000012 magnetization augmentation part 29.5112399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3622 2.2334 0.9266 0.9266 free energy = -0.142864195432E+04 energy without entropy= -0.142868941405E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 123( 5) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3049063E-06 (-0.2491481E-05) number of electron 692.0000012 magnetization augmentation part 29.5112399 magnetization free energy = -0.142864195462E+04 energy without entropy= -0.142868947104E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1528 2 -55.2515 3 -55.2686 4 -57.1725 5 -55.1165 6 -55.3223 7 -55.3355 8 -55.2208 9 -57.2607 10 -57.2845 11 -55.3782 12 -54.4582 13 -54.3398 14 -55.8911 15 -54.3915 16 -54.5091 17 -55.6912 18 -54.2700 19 -54.3711 20 -55.4070 21 -54.4253 22 -54.2611 23 -57.4242 24 -55.5344 25 -55.5288 26 -57.4659 27 -55.4310 28 -55.5369 29 -55.5073 30 -55.3550 31 -57.4031 32 -57.4423 33 -55.3184 34 -54.1312 35 -54.0808 36 -55.4447 37 -53.8958 38 -54.1544 39 -55.5842 40 -54.1482 41 -54.3217 42 -55.2676 43 -54.2809 44 -54.1386 45 -57.3226 46 -55.3492 47 -55.4258 48 -57.3087 49 -55.2917 50 -55.4988 51 -55.2736 52 -55.2186 53 -56.9590 54 -57.5126 55 -55.3788 56 -54.2080 57 -54.2989 58 -55.7103 59 -54.1807 60 -54.2803 61 -55.9860 62 -54.3970 63 -54.5674 64 -55.4095 65 -54.6697 66 -54.5111 67 -57.2277 68 -55.3974 69 -55.3951 70 -57.2851 71 -55.2406 72 -55.3396 73 -55.3884 74 -55.3168 75 -57.3268 76 -57.1694 77 -55.3163 78 -54.1832 79 -54.2373 80 -55.7595 81 -54.1463 82 -54.1949 83 -56.4722 84 -55.0605 85 -55.0459 86 -56.0673 87 -55.1975 88 -54.6390 89 -57.8917 90 -55.6207 91 -55.6239 92 -57.7354 93 -55.4314 94 -55.4612 95 -55.4393 96 -55.4191 97 -57.3607 98 -57.3118 99 -55.4531 100 -54.5499 101 -54.4363 102 -55.8761 103 -54.3205 104 -54.5267 105 -55.4679 106 -53.7930 107 -53.8570 108 -53.6473 109 -53.9762 110 -54.0530 111 -70.2693 112 -70.6435 113 -70.9009 114 -70.8720 115 -70.7010 116 -70.5769 117 -70.6013 118 -70.6948 119 -71.2078 120 -70.8110 121 -77.2842 122 -75.8436 123 -75.8179 124 -75.9630 125 -76.0194 126 -76.8742 127 -76.0995 128 -76.1848 129 -76.1409 130 -76.1463 131 -77.3055 132 -76.1004 133 -75.9437 134 -75.5386 135 -75.7735 136 -77.1982 137 -75.8600 138 -76.0206 139 -76.0110 140 -75.8797 141 -77.1418 142 -76.7117 143 -76.4610 144 -76.0745 145 -76.0035 146 -37.9650 147 -38.1329 148 -37.6400 149 -37.6484 150 -37.7746 151 -37.7887 152 -37.4831 153 -37.5253 154 -37.7671 155 -37.6683 156 -38.4089 157 -38.2213 158 -37.2819 159 -37.4107 160 -36.9849 161 -37.2967 162 -37.3375 163 -37.4331 164 -37.5804 165 -37.4488 166 -38.3014 167 -38.1336 168 -37.2381 169 -37.7244 170 -37.4164 171 -37.4444 172 -37.6387 173 -37.7252 174 -38.0321 175 -37.8624 176 -38.1852 177 -38.2667 178 -37.2778 179 -37.6875 180 -37.3880 181 -37.2088 182 -37.8954 183 -38.1205 184 -38.1973 185 -37.7510 186 -38.3416 187 -38.3771 188 -37.7063 189 -37.7489 190 -37.6040 191 -37.8191 192 -36.8810 193 -37.0595 194 -37.3203 195 -37.5744 196 -39.8346 197 -36.7904 E-fermi : -0.3951 XC(G=0): -7.3458 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0060 2.00000 2 -22.6856 2.00000 3 -22.6834 2.00000 4 -22.6208 2.00000 5 -22.6161 2.00000 6 -22.5707 2.00000 7 -22.5608 2.00000 8 -22.5426 2.00000 9 -22.4823 2.00000 10 -22.4483 2.00000 11 -22.4169 2.00000 12 -22.3973 2.00000 13 -22.3476 2.00000 14 -22.2948 2.00000 15 -22.2270 2.00000 16 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-------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3847.60472 99.84172 -2801.50999 -140.27759 2265.49422 1185.82024 Hartree 6008.02641 9686.22834 6615.37813 -285.39938 1159.77163 245.50327 E(xc) -2772.85493 -2774.58007 -2771.79836 1.09411 5.78031 5.02544 Local -10796.46181-18510.20113-12494.46112 454.61128 -3353.76096 -1348.66116 n-local -1259.48700 -1258.78700 -1258.52939 -8.33915 0.26066 -5.36329 augment 137.10138 139.36046 140.83728 -0.39175 2.27383 0.16073 Kinetic 11615.19157 11706.60844 11655.74122 -19.43831 -80.95031 -77.95372 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2747139 -15.7148492 -18.5278352 1.8592054 -1.1306071 4.5315072 in kB -13.2228469 -10.2489754 -12.0835604 1.2125443 -0.7373640 2.9553771 external PRESSURE = -11.8517942 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are 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-------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000639 1 .order -0.000620 -0.000987 -0.000253 (g-gl).g = 0.311E-02 g.g = 0.299E-02 gl.gl = 0.353E-02 g(Force) = 0.299E-02 g(Stress)= 0.000E+00 ortho = 0.192E-03 gamma = 0.88127 trial = 0.31216 opt step = 0.41982 (harmonic = 0.41982) maximal distance =0.00279593 next E = -1428.641979 (d E = -0.00066) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 124( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3660751E-04 (-0.5980495E-02) number of electron 692.0000013 magnetization augmentation part 29.5110370 magnetization free energy = -0.142864191771E+04 energy without entropy= -0.142868936072E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 124( 2) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.1056477E-03 (-0.1299982E-03) number of electron 692.0000013 magnetization augmentation part 29.5111602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9731 0.9731 free energy = -0.142864202336E+04 energy without entropy= -0.142868948660E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 124( 3) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.6924303E-05 (-0.2782807E-05) number of electron 692.0000013 magnetization augmentation part 29.5111602 magnetization free energy = -0.142864201644E+04 energy without 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3848.26812 99.46131 -2800.44297 -139.94709 2265.34547 1186.29064 Hartree 6007.77342 9686.06497 6615.89032 -285.30497 1159.69328 245.74480 E(xc) -2772.85219 -2774.57654 -2771.78986 1.09513 5.78026 5.02636 Local -10795.60313-18509.66809-12495.96204 454.21909 -3353.53807 -1349.33971 n-local -1259.47637 -1258.78053 -1258.51637 -8.34203 0.26386 -5.36452 augment 137.10286 139.36232 140.83824 -0.39290 2.27349 0.16036 Kinetic 11615.23197 11706.61501 11655.60641 -19.47252 -80.96749 -77.96389 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2771779 -15.7071630 -18.5618858 1.8547191 -1.1491979 4.5540443 in kB -13.2244539 -10.2439626 -12.1057676 1.2096184 -0.7494887 2.9700755 external PRESSURE = -11.8580614 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.507E+02 -.125E+02 -.782E+02 0.542E+02 0.137E+02 0.805E+02 -.348E+01 -.117E+01 -.230E+01 -.376E-03 0.307E-03 -.858E-03 -.577E+02 0.720E+02 -.965E+02 0.581E+02 -.726E+02 0.971E+02 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0.001780 -0.003420 4.06483 2.74378 3.07826 0.005951 -0.000871 -0.005366 2.84297 3.46817 1.02411 -0.007725 0.006166 0.000325 5.81102 1.49795 12.12635 -0.000370 -0.000134 -0.000116 7.05226 0.84476 0.60809 -0.000842 -0.002892 0.006308 11.31390 6.59445 10.41417 0.005865 0.006592 0.008283 3.70169 2.84609 12.31134 0.010120 -0.010460 0.018388 ----------------------------------------------------------------------------------- total drift: 0.003914 0.013997 0.019233 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6420164351 eV energy without entropy= -1428.6894862040 energy(sigma->0) = -1428.65783969 d Force = 0.5639028E-04[ 0.255E-04, 0.873E-04] d Energy = 0.6181097E-04-0.542E-05 d Force =-0.2321394E-01[-0.231E-01,-0.233E-01] d Ewald =-0.2321417E-01 0.232E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 125( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1885099E-04 (-0.3473446E-01) number of electron 692.0000014 magnetization augmentation part 29.5099576 magnetization free energy = -0.142864204221E+04 energy without entropy= -0.142868933354E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 125( 2) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.5621227E-03 (-0.7229005E-03) number of electron 692.0000014 magnetization augmentation part 29.5098696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9706 0.9706 free energy = -0.142864260433E+04 energy without entropy= -0.142868992445E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 125( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.4195991E-04 (-0.1901657E-04) number of electron 692.0000014 magnetization augmentation part 29.5100171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4858 0.9756 1.9961 free energy = -0.142864256237E+04 energy without entropy= -0.142868988993E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 125( 4) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.8587667E-06 (-0.9827783E-05) number of electron 692.0000014 magnetization augmentation part 29.5100171 magnetization free energy = -0.142864256151E+04 energy without entropy= -0.142868980909E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1530 2 -55.2518 3 -55.2692 4 -57.1741 5 -55.1173 6 -55.3232 7 -55.3363 8 -55.2211 9 -57.2614 10 -57.2849 11 -55.3799 12 -54.4600 13 -54.3415 14 -55.8909 15 -54.3935 16 -54.5110 17 -55.6909 18 -54.2702 19 -54.3711 20 -55.4070 21 -54.4257 22 -54.2617 23 -57.4242 24 -55.5335 25 -55.5278 26 -57.4659 27 -55.4305 28 -55.5365 29 -55.5067 30 -55.3544 31 -57.4022 32 -57.4425 33 -55.3180 34 -54.1305 35 -54.0800 36 -55.4452 37 -53.8951 38 -54.1540 39 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6.75433 7.19228 -0.005514 0.005693 -0.001506 3.14148 8.47273 8.95983 -0.005548 0.000403 0.002727 5.09171 9.74743 9.04891 0.002317 0.006618 0.001401 3.03266 10.76187 10.03780 0.007184 -0.014073 -0.002277 1.66822 10.91795 9.77038 -0.004850 -0.000662 -0.002799 1.00138 12.08620 10.13025 0.001273 -0.003648 -0.002827 1.70863 13.16136 10.67539 -0.004557 0.005672 0.001827 3.03917 12.96222 11.05749 0.001656 0.004150 0.002777 3.69423 11.76645 10.76531 0.011652 -0.004689 0.006140 1.52656 3.59674 10.05062 0.015795 -0.003127 0.013718 0.11684 3.05267 10.24267 -0.004986 0.001323 -0.005577 12.57955 3.59299 9.27410 0.008246 0.000404 0.002976 12.96532 4.29528 8.18290 0.009921 -0.001146 0.002500 0.90070 4.49856 7.87495 -0.014429 -0.005093 0.012408 1.87118 4.13676 8.74451 0.003217 -0.002629 -0.008164 11.08419 5.87455 7.98851 -0.012858 -0.002390 0.003474 10.87031 6.99611 7.06810 -0.001380 -0.007580 0.007994 11.50406 6.70225 5.85194 -0.003720 -0.005231 -0.001235 12.28329 5.45291 6.03726 0.006313 0.001527 -0.016371 11.37419 7.52135 4.73269 -0.001660 -0.013134 0.014039 10.62025 8.67055 4.94637 -0.003882 0.006404 -0.001384 10.10424 9.00909 6.19941 0.000315 0.005148 -0.006176 10.18791 8.18017 7.30587 -0.001270 -0.002844 -0.009437 9.32828 10.25728 6.07308 -0.008633 0.001290 0.001109 10.08513 9.65179 3.96590 -0.010443 0.001354 -0.000570 8.61165 11.68734 4.18658 0.001639 0.004231 -0.001638 7.82522 11.57949 3.03531 0.004761 -0.000051 0.010213 7.04691 12.65775 2.61221 -0.001696 -0.000457 0.000024 7.05792 0.37772 3.35374 0.000432 0.000459 0.008201 7.88667 0.49658 4.47568 0.004415 -0.007309 0.007926 8.66373 12.89961 4.88785 -0.002748 0.001059 -0.006828 5.60365 1.73695 1.95783 0.005260 -0.005094 -0.003596 4.42463 2.47784 2.08385 0.011580 -0.009137 -0.003711 3.75497 2.87649 0.92969 0.000932 0.004040 0.022541 4.24222 2.53259 13.20306 -0.010279 -0.005284 0.011555 5.41932 1.79108 13.10109 0.003533 -0.000246 0.007365 6.12013 1.40020 0.70405 -0.009904 0.004367 0.002716 12.08926 6.85465 11.03374 0.000608 -0.004672 -0.001369 3.38039 8.51656 1.87810 0.007412 0.000586 0.016495 6.20020 2.15942 8.90642 -0.002494 -0.001300 0.009294 8.43552 7.46846 12.39303 0.003374 0.014480 -0.000675 13.38714 13.01613 4.43172 0.007658 0.008687 0.008109 12.26273 1.05818 10.93656 0.007657 -0.003436 0.002518 6.69377 5.62702 4.89521 0.007900 -0.011955 -0.005966 3.73845 9.64300 9.49469 -0.003505 0.004676 0.004172 12.04148 5.03131 7.38878 -0.000709 -0.002893 0.015246 9.29755 10.56517 4.70948 -0.004693 0.004530 0.000225 3.80038 11.12496 6.75855 0.005506 -0.010770 -0.028261 12.20942 4.84334 12.19955 -0.002715 0.001133 0.004057 12.55357 8.95330 10.14676 0.000801 -0.002474 -0.000451 3.06774 6.27660 2.51238 -0.002731 0.001951 0.002532 3.33940 10.49458 0.61146 -0.002833 0.000249 -0.000837 12.30569 11.48004 12.73218 0.005807 0.010703 0.026786 7.70701 1.04233 10.32122 0.002745 -0.000675 0.003551 4.85584 3.84419 7.99711 0.001270 -0.000389 0.002185 9.76705 5.76898 13.34551 0.002441 -0.002305 -0.000228 6.55646 8.45956 11.37307 0.003183 0.008627 0.005549 10.91266 2.79224 2.57960 -0.009236 -0.004132 -0.027291 11.92457 11.29850 5.07149 -0.000739 -0.004571 0.002479 1.52541 1.24964 4.63046 0.000256 -0.003036 0.003787 10.32301 13.33193 10.33866 -0.001071 -0.002807 -0.006632 2.32286 3.64234 10.99525 -0.012563 0.002697 -0.015914 1.21107 0.97823 10.89215 -0.010113 0.004905 -0.005553 4.68672 4.41842 5.11988 0.002304 -0.005286 -0.007451 8.16864 7.42919 4.90123 -0.004067 -0.003127 0.001484 2.00768 8.06352 9.18257 0.003318 0.002464 0.003369 5.89742 10.59794 9.37811 -0.003644 -0.008464 0.003291 6.25058 1.46256 3.15089 -0.006538 0.000583 -0.031157 10.54167 5.67536 9.07433 0.001503 0.004293 -0.003701 13.01667 4.87819 5.25225 0.008394 -0.008329 -0.009876 8.77776 10.87916 6.97883 0.001729 -0.003680 -0.005369 10.22358 9.66757 2.75757 0.007943 -0.005291 0.005577 1.37177 9.89621 11.98404 0.000078 0.001242 0.000221 1.03992 5.27685 0.52870 -0.002416 -0.003146 0.001759 5.22707 10.37964 2.44549 -0.005279 -0.005668 0.008501 5.40421 11.63879 4.57841 -0.003122 0.000552 0.006289 2.20249 9.27057 6.22878 0.006668 -0.000445 -0.009218 2.03737 7.99884 4.09826 0.002333 0.001403 -0.005592 6.51458 11.59061 6.74862 -0.000790 0.001769 0.001870 7.53623 0.10169 7.77991 -0.005562 0.005699 -0.001810 3.62543 1.73847 8.56942 0.007170 -0.001655 -0.003325 2.59760 13.17009 7.54400 0.001551 0.002976 0.002029 5.44487 6.23058 9.67569 0.001154 0.000918 -0.001072 8.90086 3.30450 11.97692 0.000084 0.004506 0.004320 10.26310 7.73348 0.79666 0.000362 0.011845 -0.006548 12.01555 9.46023 0.89965 -0.004395 0.003052 -0.003129 10.24923 11.47760 11.06936 -0.000482 -0.005906 0.000949 8.50647 9.73904 10.92961 0.010770 -0.001549 0.007464 1.28710 11.83820 0.15734 0.002563 -0.002226 -0.008376 1.82848 12.52894 2.47980 -0.002170 -0.000118 0.009097 11.08785 13.08606 3.26000 0.000994 -0.004660 -0.001888 10.54811 12.29997 0.98151 0.005500 0.000217 -0.005050 1.48781 1.80174 7.65989 0.007116 0.006217 -0.001930 10.89948 12.23703 7.73071 -0.000870 0.007351 0.002771 9.78543 1.12903 11.97085 0.006256 -0.001001 0.004016 9.13859 1.91415 0.66922 0.001456 -0.004327 0.006422 13.26602 2.67206 1.61745 -0.007707 -0.001731 -0.003255 0.46832 1.83917 12.93371 -0.005237 -0.004265 -0.007392 8.91907 4.07130 1.15958 -0.001433 -0.001734 0.017417 7.00581 5.23710 2.22207 0.009088 -0.006302 0.007402 8.49628 4.15090 6.10883 -0.001166 -0.000184 -0.019692 10.39681 2.92931 5.03487 -0.009331 0.003034 -0.002435 7.23501 9.09345 7.22603 -0.000367 0.001308 -0.001575 3.12484 6.13321 7.17940 -0.006721 -0.004659 -0.005967 1.09121 10.11934 9.31122 0.002447 -0.003517 0.001209 13.40225 12.11366 9.97272 -0.005211 0.000023 -0.002129 3.57059 0.29189 11.57302 -0.001079 -0.001043 0.003338 4.73537 11.64570 11.05203 -0.004618 -0.004015 0.001071 13.28574 3.36014 11.25966 -0.002016 0.001203 -0.007655 11.52564 3.44147 9.50249 -0.006604 0.005943 -0.005160 1.16039 4.97357 6.92943 0.004575 0.004917 -0.022514 2.92357 4.33533 8.54189 -0.009511 -0.005891 -0.002788 11.80010 7.26362 3.76259 -0.002487 -0.000623 -0.005204 9.74124 8.43263 8.26781 0.002435 -0.006247 0.007372 7.79800 10.63797 2.48678 -0.002980 0.014901 -0.001258 6.39826 12.54444 1.74493 0.001925 0.005364 0.002476 7.87626 1.43482 5.02692 0.001203 -0.004516 -0.002950 9.28451 12.98955 5.77712 -0.002018 0.000730 -0.008978 4.06610 2.74446 3.07937 0.004091 -0.000201 -0.005006 2.84304 3.46860 1.02547 0.004351 -0.002917 -0.003373 5.80965 1.49715 12.12599 -0.005307 0.003405 0.013670 7.05176 0.84443 0.60774 0.003148 -0.004664 0.005119 11.31443 6.59390 10.41455 -0.000039 0.002706 0.005114 3.70070 2.84515 12.31248 0.001247 -0.004636 0.003386 ----------------------------------------------------------------------------------- total drift: 0.007170 0.009819 0.043219 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6425615144 eV energy without entropy= -1428.6898090917 energy(sigma->0) = -1428.65831071 d Force = 0.4764033E-03[ 0.108E-03, 0.845E-03] d Energy = 0.5450793E-03-0.687E-04 d Force = 0.1577604E+00[ 0.158E+00, 0.157E+00] d Ewald = 0.1577608E+00-0.328E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000545 1 .order -0.000476 -0.000845 -0.000108 (g-gl).g = 0.224E-02 g.g = 0.236E-02 gl.gl = 0.299E-02 g(Force) = 0.236E-02 g(Stress)= 0.000E+00 ortho = 0.237E-03 gamma = 0.74916 trial = 0.33369 opt step = 0.36396 (harmonic = 0.38241) maximal distance =0.00182909 next E = -1428.642566 (d E = -0.00055) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 126( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1362184E-04 (-0.2994306E-03) number of electron 692.0000014 magnetization augmentation part 29.5097785 magnetization free energy = -0.142864257600E+04 energy without entropy= -0.142868983903E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 126( 2) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.5495014E-05 (-0.7269829E-05) number of electron 692.0000014 magnetization augmentation part 29.5097785 magnetization free energy = -0.142864258149E+04 energy without entropy= -0.142868981799E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1534 2 -55.2521 3 -55.2692 4 -57.1734 5 -55.1173 6 -55.3232 7 -55.3364 8 -55.2215 9 -57.2614 10 -57.2850 11 -55.3804 12 -54.4603 13 -54.3419 14 -55.8914 15 -54.3939 16 -54.5111 17 -55.6909 18 -54.2702 19 -54.3713 20 -55.4073 21 -54.4259 22 -54.2615 23 -57.4245 24 -55.5335 25 -55.5279 26 -57.4660 27 -55.4304 28 -55.5362 29 -55.5064 30 -55.3542 31 -57.4022 32 -57.4423 33 -55.3172 34 -54.1302 35 -54.0797 36 -55.4450 37 -53.8951 38 -54.1537 39 -55.5841 40 -54.1499 41 -54.3228 42 -55.2688 43 -54.2812 44 -54.1394 45 -57.3230 46 -55.3502 47 -55.4268 48 -57.3091 49 -55.2927 50 -55.5000 51 -55.2745 52 -55.2196 53 -56.9595 54 -57.5128 55 -55.3794 56 -54.2081 57 -54.2989 58 -55.7078 59 -54.1806 60 -54.2799 61 -55.9835 62 -54.3968 63 -54.5671 64 -55.4093 65 -54.6689 66 -54.5097 67 -57.2291 68 -55.3967 69 -55.3938 70 -57.2847 71 -55.2399 72 -55.3394 73 -55.3880 74 -55.3170 75 -57.3271 76 -57.1691 77 -55.3175 78 -54.1841 79 -54.2381 80 -55.7593 81 -54.1467 82 -54.1953 83 -56.4717 84 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0.002345 0.005117 3.70061 2.84507 12.31258 0.000601 -0.004375 0.002346 ----------------------------------------------------------------------------------- total drift: 0.003462 0.007134 0.030107 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6425814901 eV energy without entropy= -1428.6898179880 energy(sigma->0) = -1428.65832699 d Force = 0.1257823E-04[ 0.154E-04, 0.977E-05] d Energy = 0.1997562E-04-0.740E-05 d Force = 0.1433650E-01[ 0.143E-01, 0.143E-01] d Ewald = 0.1433714E-01-0.638E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 127( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1368792E-04 (-0.1148159E-02) number of electron 692.0000015 magnetization augmentation part 29.5096163 magnetization free energy = -0.142864258968E+04 energy without entropy= -0.142868979890E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 127( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1692988E-04 (-0.2340538E-04) number of electron 692.0000015 magnetization augmentation part 29.5095846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 1.1489 free energy = -0.142864260661E+04 energy without entropy= -0.142868980192E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 127( 3) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) : 0.1617307E-05 (-0.5969919E-06) number of electron 692.0000015 magnetization augmentation part 29.5095846 magnetization free energy = -0.142864260500E+04 energy without entropy= -0.142868979612E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1534 2 -55.2521 3 -55.2693 4 -57.1736 5 -55.1175 6 -55.3234 7 -55.3365 8 -55.2216 9 -57.2616 10 -57.2852 11 -55.3809 12 -54.4608 13 -54.3423 14 -55.8914 15 -54.3944 16 -54.5116 17 -55.6910 18 -54.2703 19 -54.3713 20 -55.4071 21 -54.4260 22 -54.2617 23 -57.4246 24 -55.5333 25 -55.5277 26 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-0.106 -0.004 -0.069 -4.358 2.233 0.286 0.056 0.236 0.067 0.003 0.045 -0.452 0.286 1.889 -0.197 0.246 0.204 -0.039 0.035 -0.036 0.056 -0.197 1.404 0.211 -0.039 0.119 0.028 -0.308 0.236 0.246 0.211 1.519 0.034 0.028 0.130 -0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.028 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3849.22682 97.66754 -2797.89131 -138.96103 2264.74630 1187.07887 Hartree 6006.99450 9684.88713 6617.70444 -284.89412 1159.58020 246.52678 E(xc) -2772.83543 -2774.55999 -2771.76292 1.09753 5.77915 5.02691 Local -10793.85951-18506.74266-12500.40610 452.90466 -3352.93166 -1350.96452 n-local -1259.45657 -1258.74544 -1258.45914 -8.34886 0.27447 -5.36609 augment 137.09748 139.35483 140.83305 -0.39501 2.27415 0.15887 Kinetic 11615.28810 11706.55679 11655.28356 -19.53672 -80.98531 -77.94264 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1838702 -15.7674150 -18.8840439 1.8664574 -1.2627021 4.5181796 in kB -13.1636001 -10.2832580 -12.3158740 1.2172739 -0.8235143 2.9466851 external PRESSURE = -11.9209107 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 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0.592E+02 0.382E-12 0.132E-11 0.952E-12 -.115E+02 -.401E+01 -.592E+02 -.207E-02 -.941E-02 -.292E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.62576 5.96923 11.95813 0.004659 -0.008541 0.006349 0.31043 6.67787 12.56582 -0.003654 0.002510 -0.009183 0.40228 7.94678 11.97503 -0.002071 0.000000 -0.003600 12.79829 8.05219 10.93673 -0.002501 0.000785 -0.003349 1.32445 8.89425 12.40540 0.007916 -0.011840 0.007726 2.12743 8.49014 13.46630 -0.011364 0.002485 -0.007614 2.04315 7.21506 0.50561 -0.008166 -0.010794 0.000340 1.14009 6.25671 0.06142 0.000681 0.009336 0.001383 2.87851 7.19796 1.73284 0.010494 -0.000413 0.007567 3.01829 9.32703 0.76727 0.013282 0.013702 0.006037 3.64175 9.10408 3.14718 -0.005692 -0.009464 -0.009972 4.58818 10.11737 3.28643 -0.000267 0.010669 0.003380 4.68347 10.82853 4.48448 0.004690 0.000640 -0.008405 3.82700 10.50376 5.53477 0.000776 0.015563 0.010085 2.88269 9.47794 5.40179 -0.010303 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0.005884 -0.005083 1.16028 4.97326 6.92926 0.005346 0.005965 -0.024918 2.92350 4.33491 8.54148 -0.005985 -0.005681 -0.003584 11.79991 7.26350 3.76269 -0.001685 -0.001145 -0.007724 9.74125 8.43260 8.26792 0.002293 -0.006011 0.006772 7.79801 10.63797 2.48686 -0.003130 0.015561 -0.001192 6.39837 12.54445 1.74498 0.001383 0.005411 0.001437 7.87642 1.43484 5.02697 0.001101 -0.005004 -0.003383 9.28463 12.98955 5.77724 -0.003223 0.000428 -0.010323 4.06645 2.74464 3.07967 0.003856 0.000008 -0.004886 2.84306 3.46871 1.02583 0.007576 -0.005340 -0.004249 5.80927 1.49693 12.12589 -0.006891 0.004153 0.017479 7.05163 0.84434 0.60765 0.004120 -0.005283 0.005025 11.31457 6.59374 10.41465 -0.001271 0.001522 0.004617 3.70042 2.84490 12.31279 -0.001011 -0.003510 -0.000205 ----------------------------------------------------------------------------------- total drift: -0.000902 0.011175 0.029875 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6426049955 eV energy without entropy= -1428.6897961191 energy(sigma->0) = -1428.65833537 d Force = 0.2232854E-04[ 0.139E-04, 0.308E-04] d Energy = 0.2350548E-04-0.118E-05 d Force = 0.2868617E-01[ 0.287E-01, 0.287E-01] d Ewald = 0.2868647E-01-0.294E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 128( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1577943E-03 (-0.2098921E-01) number of electron 692.0000015 magnetization augmentation part 29.5103428 magnetization free energy = -0.142864276441E+04 energy without entropy= -0.142868999807E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 128( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.3451215E-03 (-0.4333456E-03) number of electron 692.0000015 magnetization augmentation part 29.5106927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9801 0.9801 free energy = -0.142864310953E+04 energy without entropy= -0.142869035934E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 128( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.2534667E-04 (-0.1054566E-04) number of electron 692.0000015 magnetization augmentation part 29.5105912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4973 0.9739 2.0207 free energy = -0.142864308418E+04 energy without entropy= -0.142869035427E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 128( 4) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.1618755E-06 (-0.5073792E-05) number of electron 692.0000015 magnetization augmentation part 29.5105912 magnetization free energy = -0.142864308402E+04 energy without entropy= -0.142869030385E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1532 2 -55.2517 3 -55.2693 4 -57.1745 5 -55.1173 6 -55.3233 7 -55.3364 8 -55.2212 9 -57.2615 10 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0.000129 5.10729 6.50673 6.35681 -0.001871 0.001283 0.007981 6.21537 7.36216 6.34879 0.005387 -0.003758 -0.003418 7.16374 6.87368 5.32540 -0.009167 0.009694 0.004926 6.36053 8.44210 7.21612 -0.002537 -0.000403 0.000325 5.29147 8.64734 8.07625 0.003730 -0.007418 -0.009031 4.14073 7.85697 8.04015 -0.006534 -0.000381 0.000254 4.01669 6.75426 7.19169 -0.003862 0.000419 -0.006038 3.14080 8.47255 8.95975 0.004219 -0.005805 -0.005232 5.09108 9.74722 9.04854 -0.001670 0.004397 0.003862 3.03224 10.76098 10.03757 0.001435 0.005022 0.007648 1.66777 10.91746 9.77016 0.001589 -0.003688 -0.001620 1.00104 12.08553 10.13009 -0.004624 0.008820 0.001213 1.70800 13.16093 10.67550 0.000685 0.002239 0.001688 3.03854 12.96162 11.05760 0.005789 0.000023 0.001998 3.69374 11.76564 10.76529 -0.000964 0.001180 0.004102 1.52731 3.59590 10.04970 -0.004863 -0.006022 0.003028 0.11711 3.05250 10.24283 -0.000424 -0.001760 -0.028408 12.57973 3.59291 9.27417 0.006460 0.001207 0.005550 12.96550 4.29506 8.18272 -0.005551 -0.008889 0.015691 0.90031 4.49766 7.87444 0.006015 0.005383 -0.008300 1.87134 4.13548 8.74318 -0.012684 -0.007207 0.000526 11.08402 5.87422 7.98877 -0.007246 0.002203 -0.001793 10.87007 6.99567 7.06841 -0.007804 0.003139 0.002455 11.50352 6.70178 5.85209 0.000548 -0.010638 0.002597 12.28303 5.45241 6.03723 0.008473 -0.002449 -0.020414 11.37360 7.52081 4.73302 -0.003981 -0.005184 0.005084 10.61981 8.67029 4.94649 -0.000817 0.000177 0.002855 10.10404 9.00888 6.19946 -0.005273 0.006903 0.001861 10.18748 8.18002 7.30586 0.004683 -0.015106 0.003675 9.32799 10.25715 6.07360 0.000952 -0.004996 -0.018656 10.08472 9.65159 3.96639 -0.008430 0.002077 -0.003220 8.61153 11.68736 4.18690 0.004746 -0.000451 0.000082 7.82522 11.57960 3.03564 0.003741 -0.000624 0.007710 7.04715 12.65785 2.61232 0.000626 0.008647 0.009335 7.05834 0.37799 3.35396 0.000640 -0.006072 0.003859 7.88705 0.49648 4.47599 -0.001114 0.000470 0.005237 8.66381 12.89949 4.88816 0.003926 0.000295 -0.000325 5.60418 1.73705 1.95782 -0.000435 -0.002332 0.011443 4.42529 2.47795 2.08467 0.008826 -0.005434 -0.003532 3.75506 2.87635 0.93086 -0.005463 0.007192 0.012636 4.24139 2.53193 13.20376 -0.008561 -0.004045 0.027824 5.41834 1.79056 13.10133 0.005703 -0.004147 0.002749 6.11969 1.40004 0.70409 0.003347 -0.004297 -0.005850 12.08958 6.85376 11.03422 0.004049 0.009285 -0.005343 3.38076 8.51685 1.87874 0.000465 -0.002089 -0.000780 6.20059 2.15953 8.90704 0.000344 0.004264 0.007903 8.43619 7.46934 12.39264 0.004896 0.012542 -0.001135 13.38750 13.01604 4.43147 0.002375 0.003370 0.011283 12.26241 1.05835 10.93648 0.006650 -0.005591 -0.003198 6.69309 5.62659 4.89448 0.005416 0.002635 -0.002307 3.73775 9.64259 9.49448 0.004205 -0.000243 0.001383 12.04152 5.03111 7.38915 -0.001053 -0.000356 0.001641 9.29737 10.56516 4.70983 -0.005849 0.002180 0.003312 3.80050 11.12504 6.75858 0.012118 0.009996 -0.010005 12.20975 4.84294 12.20038 -0.002910 -0.003073 0.005950 12.55378 8.95271 10.14686 -0.000253 -0.012240 0.005039 3.06727 6.27722 2.51353 -0.002659 0.002283 0.002369 3.33985 10.49458 0.61140 0.001691 0.009285 -0.001292 12.30699 11.48027 12.73197 0.002595 0.005962 0.018608 7.70614 1.04246 10.32302 0.005538 -0.006180 0.005699 4.85716 3.84466 7.99670 0.001824 -0.002841 -0.001059 9.76700 5.76964 13.34586 0.005147 -0.001510 0.002020 6.55764 8.46082 11.37242 0.003507 0.004999 0.003247 10.91258 2.79241 2.57933 -0.015400 -0.001645 -0.027977 11.92439 11.29856 5.07111 -0.000168 -0.005509 -0.003081 1.52582 1.24920 4.63080 0.000641 -0.004069 0.003430 10.32253 13.33272 10.33812 -0.004796 -0.002388 -0.003703 2.32377 3.64123 10.99378 0.005311 0.003517 0.000130 1.21046 0.97794 10.89237 -0.004766 -0.004336 -0.004859 4.68600 4.41841 5.11879 0.002908 0.000517 -0.004408 8.16800 7.42882 4.90094 0.004996 0.001716 -0.005313 2.00725 8.06313 9.18263 -0.007946 -0.000599 0.005784 5.89663 10.59773 9.37786 -0.000100 -0.003450 0.003736 6.25152 1.46314 3.15082 -0.002125 -0.001650 -0.029611 10.54161 5.67544 9.07457 -0.002987 -0.000331 0.006366 13.01616 4.87738 5.25192 -0.001632 -0.000509 0.001626 8.77777 10.87909 6.97909 -0.006395 0.003770 0.009170 10.22350 9.66715 2.75816 0.006113 -0.003090 -0.003497 1.37200 9.89576 11.98406 0.001180 0.000163 0.001116 1.03977 5.27707 0.52964 -0.002578 -0.003743 0.002041 5.22722 10.37970 2.44567 -0.004850 -0.004821 0.009578 5.40438 11.63908 4.57899 -0.005266 -0.002423 0.005455 2.20227 9.27165 6.22921 0.005231 -0.000522 -0.009208 2.03678 7.99974 4.09850 0.004897 0.004494 -0.005452 6.51479 11.59094 6.74903 -0.001365 0.003892 0.002299 7.53634 0.10222 7.78034 -0.002710 0.004728 -0.001741 3.62594 1.73901 8.56985 0.001836 0.005028 0.001188 2.59777 13.17047 7.54441 0.003907 0.004400 0.002368 5.44609 6.23135 9.67470 0.000345 0.003177 -0.001274 8.90020 3.30488 11.97815 -0.004065 0.007166 0.001069 10.26294 7.73462 0.79682 0.001954 0.011201 -0.004330 12.01553 9.46096 0.90000 -0.001670 0.004117 -0.001043 10.25086 11.47742 11.06824 0.000451 -0.005240 0.000557 8.50820 9.73920 10.92863 0.010617 -0.001534 0.006217 1.28783 11.83801 0.15693 0.000590 0.000035 -0.002149 1.82896 12.52880 2.48040 -0.002346 0.000115 0.009681 11.08822 13.08619 3.25940 0.001334 -0.003663 -0.000815 10.54918 12.30032 0.98045 0.002130 0.000453 -0.004695 1.48804 1.80122 7.66003 0.003450 0.003180 -0.001781 10.89912 12.23750 7.73038 0.000391 0.008351 0.001973 9.78505 1.12897 11.97047 0.006730 -0.000614 0.005287 9.13850 1.91423 0.66939 -0.001297 -0.005091 0.004677 13.26550 2.67195 1.61769 -0.004942 -0.001624 -0.004659 0.46790 1.83873 12.93347 -0.004718 -0.004628 -0.007689 8.91865 4.07117 1.15915 -0.002160 -0.000411 0.006513 7.00542 5.23660 2.22157 0.004082 -0.003034 0.004639 8.49570 4.15129 6.10822 -0.002781 0.000815 -0.011562 10.39641 2.93002 5.03464 -0.003511 -0.000852 0.002337 7.23429 9.09314 7.22534 -0.001178 0.002134 -0.000995 3.12399 6.13297 7.17864 -0.003404 -0.001645 -0.005605 1.09085 10.11887 9.31124 -0.001349 -0.006700 -0.001773 13.40188 12.11341 9.97263 -0.004321 -0.002388 -0.002914 3.57005 0.29152 11.57310 -0.003500 -0.006787 0.000719 4.73475 11.64509 11.05207 -0.000187 -0.004953 0.002154 13.28648 3.36007 11.25938 -0.004923 0.005052 0.005748 11.52567 3.44183 9.50285 -0.002209 0.006593 -0.006170 1.16006 4.97255 6.92837 0.000484 -0.000570 -0.010282 2.92321 4.33371 8.54034 0.007069 -0.002535 -0.008113 11.79939 7.26317 3.76283 -0.002575 -0.001249 -0.004453 9.74130 8.43243 8.26834 0.004362 -0.006677 -0.001791 7.79799 10.63821 2.48705 -0.002842 0.012270 -0.001960 6.39868 12.54456 1.74515 -0.001716 0.005063 -0.002779 7.87687 1.43481 5.02707 0.001408 -0.004588 -0.002518 9.28490 12.98955 5.77738 -0.005061 -0.000493 -0.012449 4.06743 2.74513 3.08038 0.005862 -0.001798 -0.008037 2.84323 3.46893 1.02673 0.008812 -0.006685 -0.002386 5.80817 1.49642 12.12592 -0.006780 0.004017 0.018682 7.05134 0.84401 0.60748 -0.001429 -0.001225 0.004931 11.31493 6.59337 10.41500 -0.006454 -0.001662 0.001562 3.69969 2.84417 12.31360 -0.005853 -0.000732 -0.005063 ----------------------------------------------------------------------------------- total drift: 0.010989 0.009820 0.047399 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6430840202 eV energy without entropy= -1428.6903038527 energy(sigma->0) = -1428.65882396 d Force = 0.4361628E-03[ 0.235E-03, 0.638E-03] d Energy = 0.4790246E-03-0.429E-04 d Force =-0.8900853E+00[-0.890E+00,-0.890E+00] d Ewald =-0.8900838E+00-0.154E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000479 1 .order -0.000436 -0.000638 -0.000235 (g-gl).g = 0.160E-02 g.g = 0.166E-02 gl.gl = 0.236E-02 g(Force) = 0.166E-02 g(Stress)= 0.000E+00 ortho = 0.229E-03 gamma = 0.68104 trial = 0.35186 opt step = 0.46315 (harmonic = 0.55661) maximal distance =0.00176332 next E = -1428.643122 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 129( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4839421E-04 (-0.2128470E-02) number of electron 692.0000016 magnetization augmentation part 29.5107695 magnetization free energy = -0.142864313258E+04 energy without entropy= -0.142869040841E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 129( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3661054E-04 (-0.4490602E-04) number of electron 692.0000016 magnetization augmentation part 29.5108807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9831 0.9831 free energy = -0.142864316919E+04 energy without entropy= -0.142869043372E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 129( 3) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) : 0.2381312E-05 (-0.9503481E-06) number of electron 692.0000016 magnetization augmentation part 29.5108807 magnetization free energy = -0.142864316681E+04 energy without entropy= -0.142869044909E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1537 2 -55.2517 3 -55.2692 4 -57.1740 5 -55.1168 6 -55.3231 7 -55.3362 8 -55.2213 9 -57.2615 10 -57.2861 11 -55.3797 12 -54.4600 13 -54.3412 14 -55.8910 15 -54.3930 16 -54.5107 17 -55.6920 18 -54.2715 19 -54.3719 20 -55.4077 21 -54.4267 22 -54.2631 23 -57.4252 24 -55.5331 25 -55.5278 26 -57.4659 27 -55.4303 28 -55.5361 29 -55.5062 30 -55.3540 31 -57.4017 32 -57.4420 33 -55.3166 34 -54.1298 35 -54.0793 36 -55.4448 37 -53.8952 38 -54.1532 39 -55.5829 40 -54.1499 41 -54.3229 42 -55.2686 43 -54.2814 44 -54.1389 45 -57.3235 46 -55.3495 47 -55.4262 48 -57.3092 49 -55.2921 50 -55.4992 51 -55.2740 52 -55.2192 53 -56.9596 54 -57.5125 55 -55.3796 56 -54.2081 57 -54.2990 58 -55.7077 59 -54.1805 60 -54.2799 61 -55.9839 62 -54.3968 63 -54.5663 64 -55.4089 65 -54.6681 66 -54.5094 67 -57.2287 68 -55.3970 69 -55.3934 70 -57.2848 71 -55.2401 72 -55.3395 73 -55.3880 74 -55.3173 75 -57.3274 76 -57.1700 77 -55.3172 78 -54.1835 79 -54.2382 80 -55.7591 81 -54.1470 82 -54.1952 83 -56.4724 84 -55.0599 85 -55.0477 86 -56.0692 87 -55.1995 88 -54.6410 89 -57.8940 90 -55.6204 91 -55.6237 92 -57.7370 93 -55.4302 94 -55.4604 95 -55.4386 96 -55.4194 97 -57.3605 98 -57.3085 99 -55.4503 100 -54.5474 101 -54.4337 102 -55.8740 103 -54.3175 104 -54.5251 105 -55.4661 106 -53.7934 107 -53.8576 108 -53.6458 109 -53.9764 110 -54.0529 111 -70.2726 112 -70.6436 113 -70.9035 114 -70.8708 115 -70.7030 116 -70.5811 117 -70.6046 118 -70.6984 119 -71.2131 120 -70.8078 121 -77.2831 122 -75.8426 123 -75.8192 124 -75.9631 125 -76.0215 126 -76.8749 127 -76.1012 128 -76.1843 129 -76.1387 130 -76.1461 131 -77.3001 132 -76.1010 133 -75.9441 134 -75.5385 135 -75.7727 136 -77.1975 137 -75.8595 138 -76.0204 139 -76.0112 140 -75.8799 141 -77.1398 142 -76.7136 143 -76.4608 144 -76.0770 145 -75.9995 146 -37.9667 147 -38.1356 148 -37.6399 149 -37.6466 150 -37.7741 151 -37.7868 152 -37.4828 153 -37.5261 154 -37.7706 155 -37.6672 156 -38.4082 157 -38.2172 158 -37.2797 159 -37.4107 160 -36.9861 161 -37.2946 162 -37.3376 163 -37.4358 164 -37.5813 165 -37.4501 166 -38.3054 167 -38.1328 168 -37.2369 169 -37.7251 170 -37.4143 171 -37.4444 172 -37.6388 173 -37.7269 174 -38.0325 175 -37.8601 176 -38.1854 177 -38.2653 178 -37.2808 179 -37.6876 180 -37.3824 181 -37.2069 182 -37.9046 183 -38.1209 184 -38.1981 185 -37.7612 186 -38.3424 187 -38.3739 188 -37.7046 189 -37.7500 190 -37.6006 191 -37.8152 192 -36.8808 193 -37.0525 194 -37.3147 195 -37.5735 196 -39.8410 197 -36.7976 E-fermi : -0.3946 XC(G=0): -7.3457 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0071 2.00000 2 -22.6843 2.00000 3 -22.6794 2.00000 4 -22.6231 2.00000 5 -22.6037 2.00000 6 -22.5697 2.00000 7 -22.5570 2.00000 8 -22.5431 2.00000 9 -22.4801 2.00000 10 -22.4501 2.00000 11 -22.4178 2.00000 12 -22.3991 2.00000 13 -22.3500 2.00000 14 -22.2929 2.00000 15 -22.2271 2.00000 16 -22.0987 2.00000 17 -22.0790 2.00000 18 -21.9883 2.00000 19 -21.9346 2.00000 20 -21.9133 2.00000 21 -21.8789 2.00000 22 -21.8631 2.00000 23 -21.8016 2.00000 24 -21.7416 2.00000 25 -21.5124 2.00000 26 -20.2957 2.00000 27 -19.9520 2.00000 28 -19.8846 2.00000 29 -19.8820 2.00000 30 -19.7787 2.00000 31 -19.7517 2.00000 32 -19.7387 2.00000 33 -19.6968 2.00000 34 -19.6537 2.00000 35 -19.3868 2.00000 36 -18.1770 2.00000 37 -18.1008 2.00000 38 -17.9800 2.00000 39 -17.9325 2.00000 40 -17.7656 2.00000 41 -17.2912 2.00000 42 -17.1345 2.00000 43 -17.1171 2.00000 44 -16.9772 2.00000 45 -16.9088 2.00000 46 -16.8515 2.00000 47 -16.7672 2.00000 48 -16.6889 2.00000 49 -16.5923 2.00000 50 -16.3995 2.00000 51 -16.0281 2.00000 52 -15.9566 2.00000 53 -15.8611 2.00000 54 -15.7565 2.00000 55 -15.6334 2.00000 56 -15.3701 2.00000 57 -15.2868 2.00000 58 -15.2496 2.00000 59 -15.0690 2.00000 60 -15.0203 2.00000 61 -15.0005 2.00000 62 -14.7871 2.00000 63 -14.7559 2.00000 64 -14.7256 2.00000 65 -14.4269 2.00000 66 -14.3372 2.00000 67 -14.2874 2.00000 68 -14.2338 2.00000 69 -14.1975 2.00000 70 -14.1801 2.00000 71 -14.0942 2.00000 72 -14.0247 2.00000 73 -13.9906 2.00000 74 -13.9751 2.00000 75 -13.9291 2.00000 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----------------------------------------------------------------------------------- total drift: -0.003890 0.000120 0.028771 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6431668055 eV energy without entropy= -1428.6904490864 energy(sigma->0) = -1428.65892757 d Force = 0.7125995E-04[ 0.683E-04, 0.742E-04] d Energy = 0.8278531E-04-0.115E-04 d Force =-0.2814030E+00[-0.281E+00,-0.281E+00] d Ewald =-0.2814025E+00-0.480E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 130( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6071629E-04 (-0.8365275E-02) number of electron 692.0000016 magnetization augmentation part 29.5113086 magnetization free energy = -0.142864310847E+04 energy without entropy= -0.142869041815E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 130( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1347147E-03 (-0.1705020E-03) number of electron 692.0000016 magnetization augmentation part 29.5115314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0032 1.0032 free energy = -0.142864324319E+04 energy without entropy= -0.142869057885E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 130( 3) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.9743766E-05 (-0.4122939E-05) number of electron 692.0000016 magnetization augmentation part 29.5115314 magnetization free energy = -0.142864323344E+04 energy without entropy= -0.142869058094E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1539 2 -55.2515 3 -55.2690 4 -57.1740 5 -55.1164 6 -55.3228 7 -55.3358 8 -55.2210 9 -57.2614 10 -57.2865 11 -55.3790 12 -54.4595 13 -54.3405 14 -55.8906 15 -54.3921 16 -54.5101 17 -55.6924 18 -54.2718 19 -54.3721 20 -55.4078 21 -54.4269 22 -54.2636 23 -57.4256 24 -55.5330 25 -55.5278 26 -57.4657 27 -55.4303 28 -55.5361 29 -55.5061 30 -55.3540 31 -57.4017 32 -57.4419 33 -55.3167 34 -54.1298 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Kinetic 11615.72372 11706.74648 11655.26808 -19.53420 -81.11525 -77.98510 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9171210 -15.7734310 -18.6682526 1.8959553 -1.3363480 4.5900277 in kB -12.9896305 -10.2871816 -12.1751383 1.2365120 -0.8715450 2.9935433 external PRESSURE = -11.8173168 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) 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0.484E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.62621 5.96846 11.95894 0.008268 -0.001579 0.006677 0.31077 6.67765 12.56618 0.001513 -0.004585 0.002514 0.40267 7.94625 11.97520 -0.003000 -0.004063 -0.001889 12.79846 8.05122 10.93697 0.004328 0.005630 -0.003469 1.32511 8.89357 12.40581 -0.010620 0.004946 -0.014026 2.12725 8.49002 13.46671 0.020092 0.002498 0.023294 2.04297 7.21501 0.50659 0.006578 0.007108 0.007165 1.14016 6.25694 0.06251 -0.009873 -0.003222 -0.004967 2.87861 7.19849 1.73394 0.004871 0.001819 0.006903 3.01910 9.32747 0.76775 -0.008791 -0.024466 -0.001087 3.64157 9.10472 3.14749 0.000958 0.006239 0.016181 4.58826 10.11812 3.28680 -0.009276 -0.002892 0.003375 4.68353 10.82895 4.48485 0.007547 0.010649 -0.006215 3.82676 10.50473 5.53509 0.000669 0.001636 -0.010010 2.88200 9.47933 5.40224 -0.003992 -0.005227 -0.013583 2.78903 8.78040 4.21274 -0.004396 0.000049 0.002660 4.48368 12.29754 7.06202 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-0.012695 11.79890 7.26286 3.76295 -0.003434 -0.001542 -0.001408 9.74135 8.43227 8.26873 0.006294 -0.007334 -0.009701 7.79797 10.63844 2.48723 -0.002389 0.009108 -0.002479 6.39898 12.54466 1.74531 -0.004365 0.004862 -0.006600 7.87729 1.43479 5.02715 0.001860 -0.004489 -0.001714 9.28515 12.98956 5.77751 -0.006769 -0.001365 -0.014368 4.06836 2.74559 3.08106 0.008337 -0.003570 -0.011244 2.84340 3.46914 1.02759 0.010048 -0.007863 -0.000375 5.80712 1.49594 12.12595 -0.006842 0.003564 0.019905 7.05107 0.84369 0.60732 -0.006888 0.002523 0.005231 11.31527 6.59302 10.41534 -0.011088 -0.004768 -0.000837 3.69900 2.84348 12.31438 -0.010259 0.001302 -0.008900 ----------------------------------------------------------------------------------- total drift: -0.002589 0.005217 0.030529 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6432334415 eV energy without entropy= -1428.6905809424 energy(sigma->0) = -1428.65901594 d Force = 0.6753385E-04[-0.156E-05, 0.137E-03] d Energy = 0.6663599E-04 0.898E-06 d Force =-0.5625923E+00[-0.562E+00,-0.563E+00] d Ewald =-0.5625930E+00 0.760E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 131( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1626220E-03 (-0.1038593E-01) number of electron 692.0000016 magnetization augmentation part 29.5116777 magnetization free energy = -0.142864340581E+04 energy without entropy= -0.142869073450E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 131( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1638457E-03 (-0.2080337E-03) number of electron 692.0000016 magnetization augmentation part 29.5117674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0177 1.0177 free energy = -0.142864356965E+04 energy without entropy= -0.142869090161E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 131( 3) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.1062619E-04 (-0.5079404E-05) number of electron 692.0000016 magnetization augmentation part 29.5116994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5298 0.9791 2.0805 free energy = -0.142864355903E+04 energy without entropy= -0.142869088750E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 131( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.8384741E-06 (-0.2426195E-05) number of electron 692.0000016 magnetization augmentation part 29.5116994 magnetization free energy = -0.142864355987E+04 energy without entropy= -0.142869084726E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1536 2 -55.2512 3 -55.2689 4 -57.1741 5 -55.1167 6 -55.3232 7 -55.3359 8 -55.2209 9 -57.2614 10 -57.2866 11 -55.3786 12 -54.4590 13 -54.3398 14 -55.8905 15 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7.36202 6.34808 -0.006869 -0.008421 -0.004481 7.16274 6.87355 5.32452 -0.003844 0.000737 0.005690 6.35945 8.44193 7.21536 0.002304 0.003730 0.003819 5.29054 8.64712 8.07587 0.004725 -0.011195 -0.017087 4.13968 7.85672 8.03957 -0.002498 0.005515 0.002444 4.01567 6.75421 7.19091 -0.004411 -0.004921 -0.007312 3.14003 8.47227 8.95960 0.005243 -0.011395 -0.008606 5.09032 9.74705 9.04814 -0.008067 -0.007305 0.000867 3.03177 10.75998 10.03740 -0.008177 0.023838 0.015199 1.66724 10.91683 9.76987 0.006465 -0.000648 0.002870 1.00057 12.08485 10.12990 -0.008380 0.015507 0.003125 1.70726 13.16046 10.67565 0.006758 -0.003897 -0.000368 3.03787 12.96094 11.05777 0.005680 -0.003832 -0.000293 3.69318 11.76469 10.76533 -0.012993 0.009285 0.003624 1.52816 3.59481 10.04868 -0.028230 -0.007263 -0.016543 0.11740 3.05228 10.24262 0.005332 -0.003949 -0.028077 12.58004 3.59284 9.27433 -0.005559 -0.000994 0.009073 12.96564 4.29468 8.18272 -0.017569 -0.006883 0.015621 0.89991 4.49662 7.87373 0.020818 0.012989 -0.029630 1.87136 4.13383 8.74158 -0.016929 -0.009197 0.009662 11.08370 5.87386 7.98906 0.002820 0.002395 -0.005436 10.86967 6.99519 7.06881 -0.008994 0.004336 -0.007449 11.50287 6.70106 5.85231 0.003111 -0.011825 0.003934 12.28285 5.45178 6.03689 -0.002597 -0.001078 -0.002034 11.37283 7.52008 4.73350 -0.006338 0.003300 -0.008888 10.61926 8.67000 4.94668 0.000538 -0.006451 0.008905 10.10374 9.00873 6.19954 -0.007703 -0.000889 0.011248 10.18705 8.17963 7.30590 0.004812 -0.014823 0.014834 9.32765 10.25694 6.07394 0.001473 0.000153 -0.016352 10.08410 9.65138 3.96694 -0.001005 -0.001240 -0.006119 8.61145 11.68738 4.18729 0.007760 -0.003937 0.003860 7.82529 11.57972 3.03618 -0.001858 0.005190 0.001497 7.04743 12.65810 2.61259 0.003743 0.008259 0.014473 7.05886 0.37820 3.35428 -0.002746 -0.004196 -0.002436 7.88749 0.49635 4.47642 -0.007078 0.006762 -0.000360 8.66394 12.89934 4.88854 0.006325 0.002608 0.004188 5.60479 1.73714 1.95795 -0.004482 -0.002626 0.008862 4.42623 2.47799 2.08558 -0.002073 0.003972 0.003654 3.75511 2.87629 0.93247 -0.004157 0.004014 -0.001641 4.24028 2.53108 13.20500 -0.005698 -0.000914 0.026570 5.41724 1.78988 13.10165 0.000579 -0.003074 0.008029 6.11918 1.39980 0.70409 0.015878 -0.012289 -0.009868 12.09002 6.85281 11.03472 0.005775 0.015569 -0.006672 3.38123 8.51718 1.87952 -0.005527 -0.002814 -0.018149 6.20106 2.15971 8.90789 0.001004 0.008091 0.003212 8.43707 7.47058 12.39215 0.005626 0.002050 -0.001413 13.38798 13.01598 4.43134 -0.005695 -0.007085 0.001782 12.26212 1.05848 10.93635 0.003068 -0.004842 -0.004601 6.69235 5.62609 4.89355 -0.001051 0.020274 0.005348 3.73695 9.64211 9.49427 0.012468 -0.005926 -0.001915 12.04156 5.03085 7.38964 -0.002024 0.003311 -0.013813 9.29706 10.56517 4.71030 -0.004966 -0.002368 0.000059 3.80082 11.12524 6.75845 0.015663 0.030821 0.014373 12.21012 4.84245 12.20147 -0.002345 -0.006593 0.007588 12.55403 8.95184 10.14703 -0.003913 -0.009706 0.000539 3.06665 6.27800 2.51495 -0.000480 -0.001682 0.006475 3.34041 10.49469 0.61132 0.003369 0.006206 0.000381 12.30860 11.48064 12.73203 -0.005158 -0.004004 0.001849 7.70516 1.04254 10.32527 0.003950 -0.002115 0.005683 4.85878 3.84519 7.99616 0.002746 -0.005149 -0.004327 9.76702 5.77040 13.34631 0.005971 0.000734 0.002910 6.55912 8.46241 11.37168 0.003596 0.000128 0.000301 10.91227 2.79258 2.57860 -0.022922 0.004133 -0.015521 11.92416 11.29855 5.07062 0.003781 -0.000969 -0.007972 1.52635 1.24861 4.63125 0.004760 -0.001985 0.000608 10.32187 13.33363 10.33743 -0.005268 -0.000468 -0.001416 2.32491 3.63995 10.99199 0.021532 0.003167 0.016115 1.20964 0.97754 10.89256 0.004023 -0.010245 -0.000924 4.68517 4.41841 5.11740 0.000688 0.003043 -0.001486 8.16729 7.42839 4.90051 0.006524 0.004688 -0.008337 2.00665 8.06267 9.18278 -0.011252 -0.001534 0.006389 5.89568 10.59743 9.37761 0.006550 0.003973 0.005248 6.25262 1.46383 3.15030 0.011602 -0.009468 -0.011060 10.54152 5.67554 9.07492 -0.006865 -0.004564 0.013993 13.01552 4.87640 5.25154 -0.002139 0.000568 0.001407 8.77770 10.87904 6.97951 -0.005637 0.001200 0.008070 10.22349 9.66659 2.75882 0.002810 0.000649 -0.010574 1.37229 9.89524 11.98410 0.002313 -0.002357 0.002327 1.03955 5.27727 0.53079 -0.002608 -0.001129 0.000637 5.22732 10.37970 2.44602 -0.002253 -0.002879 0.007529 5.40449 11.63938 4.57976 -0.003367 -0.001589 0.003812 2.20209 9.27292 6.22958 -0.000462 -0.001787 -0.004564 2.03615 8.00086 4.09871 0.004965 0.005320 -0.005048 6.51502 11.59138 6.74955 -0.001138 0.005392 0.002419 7.53643 0.10293 7.78083 0.003205 0.003542 -0.000970 3.62657 1.73972 8.57038 -0.003179 0.010237 0.005223 2.59803 13.17098 7.54494 0.006751 0.005985 0.002949 5.44755 6.23231 9.67351 -0.000766 0.004713 -0.001890 8.89935 3.30542 11.97963 -0.005719 0.007457 -0.000869 10.26278 7.73613 0.79694 0.003038 0.007240 0.000065 12.01548 9.46189 0.90039 0.003099 0.005305 0.002275 10.25281 11.47712 11.06693 0.002226 -0.001502 -0.001906 8.51040 9.73936 10.92755 0.005313 -0.001260 -0.000066 1.28872 11.83779 0.15640 -0.003393 0.003763 0.007041 1.82951 12.52864 2.48125 -0.005077 -0.000277 0.007457 11.08868 13.08629 3.25869 0.002489 -0.002775 -0.001904 10.55047 12.30074 0.97913 0.001642 0.001138 -0.002916 1.48836 1.80065 7.66017 -0.006011 -0.004619 -0.001525 10.89870 12.23817 7.73002 0.000910 0.008631 0.001444 9.78470 1.12890 11.97010 0.005130 -0.001197 0.004990 9.13838 1.91425 0.66966 -0.002240 -0.006043 0.001913 13.26481 2.67179 1.61791 -0.000156 -0.000636 -0.004186 0.46734 1.83814 12.93308 -0.005064 -0.004579 -0.006223 8.91811 4.07101 1.15874 -0.002706 0.001379 -0.008728 7.00503 5.23596 2.22105 -0.003136 0.002123 0.000382 8.49497 4.15176 6.10732 -0.004289 0.001831 -0.000259 10.39589 2.93085 5.03440 0.003523 -0.005166 0.007744 7.23342 9.09281 7.22450 -0.003723 0.002163 -0.000187 3.12293 6.13267 7.17767 0.001135 0.002216 -0.005429 1.09040 10.11822 9.31123 -0.004914 -0.009423 -0.004761 13.40138 12.11309 9.97248 -0.003475 -0.004441 -0.003651 3.56937 0.29098 11.57323 -0.003536 -0.009690 0.000094 4.73400 11.64429 11.05215 0.005795 -0.005753 0.004033 13.28729 3.36006 11.25912 -0.005027 0.006497 0.009381 11.52567 3.44236 9.50318 0.006386 0.007128 -0.006518 1.15968 4.97134 6.92695 -0.004524 -0.007605 0.005589 2.92288 4.33174 8.53839 0.018349 -0.000633 -0.012172 11.79852 7.26262 3.76303 -0.004178 -0.001318 0.000465 9.74143 8.43209 8.26895 0.006366 -0.007801 -0.011386 7.79794 10.63867 2.48734 -0.002356 0.006396 -0.003345 6.39916 12.54477 1.74538 -0.003011 0.005482 -0.004550 7.87760 1.43474 5.02720 0.001703 -0.001524 0.000081 9.28528 12.98955 5.77751 -0.004574 -0.001440 -0.010756 4.06909 2.74590 3.08147 0.008535 -0.003934 -0.010193 2.84359 3.46923 1.02820 0.006802 -0.005951 0.001357 5.80632 1.49562 12.12611 -0.005655 0.002696 0.015815 7.05083 0.84348 0.60725 -0.005249 0.002095 0.004298 11.31544 6.59273 10.41557 -0.011276 -0.005328 -0.001049 3.69842 2.84298 12.31487 -0.009020 0.000637 -0.003935 ----------------------------------------------------------------------------------- total drift: 0.000767 0.003416 0.041972 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6435598652 eV energy without entropy= -1428.6908472586 energy(sigma->0) = -1428.65932233 d Force = 0.3082617E-03[ 0.248E-03, 0.369E-03] d Energy = 0.3264238E-03-0.182E-04 d Force =-0.4416543E+00[-0.441E+00,-0.442E+00] d Ewald =-0.4416561E+00 0.178E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000326 1 .order -0.000308 -0.000369 -0.000248 (g-gl).g = 0.272E-02 g.g = 0.252E-02 gl.gl = 0.166E-02 g(Force) = 0.252E-02 g(Stress)= 0.000E+00 ortho =-0.699E-05 gamma = 1.64137 trial = 0.14665 opt step = 0.44786 (harmonic = 0.44786) maximal distance =0.00298630 next E = -1428.643796 (d E = -0.00056) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 132( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3082306E-03 (-0.4429165E-01) number of electron 692.0000016 magnetization augmentation part 29.5121953 magnetization free energy = -0.142864325080E+04 energy without entropy= -0.142869055058E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 132( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.7400500E-03 (-0.9200085E-03) number of electron 692.0000016 magnetization augmentation part 29.5123988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9672 0.9672 free energy = -0.142864399085E+04 energy without entropy= -0.142869124850E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 132( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.5080856E-04 (-0.2089597E-04) number of electron 692.0000016 magnetization augmentation part 29.5122382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4949 0.9752 2.0145 free energy = -0.142864394004E+04 energy without entropy= -0.142869120351E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 132( 4) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.3872410E-06 (-0.1088521E-04) number of electron 692.0000016 magnetization augmentation part 29.5121235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3735 2.2634 0.9286 0.9286 free energy = -0.142864393965E+04 energy without entropy= -0.142869108869E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 132( 5) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.4277681E-06 (-0.1984861E-05) number of electron 692.0000016 magnetization augmentation part 29.5121235 magnetization free energy = -0.142864394008E+04 energy without entropy= -0.142869112707E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1535 2 -55.2510 3 -55.2685 4 -57.1740 5 -55.1168 6 -55.3234 7 -55.3357 8 -55.2208 9 -57.2619 10 -57.2866 11 -55.3789 12 -54.4591 13 -54.3397 14 -55.8913 15 -54.3918 16 -54.5102 17 -55.6943 18 -54.2724 19 -54.3723 20 -55.4082 21 -54.4278 22 -54.2648 23 -57.4253 24 -55.5334 25 -55.5276 26 -57.4660 27 -55.4310 28 -55.5375 29 -55.5068 30 -55.3542 31 -57.4019 32 -57.4418 33 -55.3159 34 -54.1297 35 -54.0793 36 -55.4453 37 -53.8962 38 -54.1525 39 -55.5809 40 -54.1476 41 -54.3214 42 -55.2672 43 -54.2808 44 -54.1366 45 -57.3240 46 -55.3483 47 -55.4244 48 -57.3089 49 -55.2913 50 -55.4976 51 -55.2723 52 -55.2177 53 -56.9590 54 -57.5130 55 -55.3783 56 -54.2066 57 -54.2972 58 -55.7068 59 -54.1795 60 -54.2790 61 -55.9852 62 -54.3964 63 -54.5646 64 -55.4083 65 -54.6675 66 -54.5103 67 -57.2284 68 -55.3982 69 -55.3944 70 -57.2846 71 -55.2413 72 -55.3406 73 -55.3895 74 -55.3182 75 -57.3272 76 -57.1717 77 -55.3181 78 -54.1835 79 -54.2386 80 -55.7603 81 -54.1483 82 -54.1960 83 -56.4739 84 -55.0611 85 -55.0471 86 -56.0679 87 -55.2002 88 -54.6413 89 -57.8929 90 -55.6205 91 -55.6245 92 -57.7399 93 -55.4309 94 -55.4601 95 -55.4394 96 -55.4202 97 -57.3603 98 -57.3099 99 -55.4510 100 -54.5475 101 -54.4339 102 -55.8748 103 -54.3180 104 -54.5250 105 -55.4641 106 -53.7900 107 -53.8551 108 -53.6435 109 -53.9734 110 -54.0501 111 -70.2718 112 -70.6452 113 -70.9045 114 -70.8688 115 -70.7055 116 -70.5811 117 -70.6027 118 -70.7012 119 -71.2101 120 -70.8116 121 -77.2859 122 -75.8430 123 -75.8207 124 -75.9636 125 -76.0203 126 -76.8734 127 -76.1000 128 -76.1844 129 -76.1390 130 -76.1454 131 -77.3016 132 -76.1003 133 -75.9438 134 -75.5370 135 -75.7739 136 -77.1998 137 -75.8602 138 -76.0187 139 -76.0097 140 -75.8812 141 -77.1408 142 -76.7118 143 -76.4674 144 -76.0731 145 -76.0004 146 -37.9657 147 -38.1333 148 -37.6410 149 -37.6482 150 -37.7767 151 -37.7872 152 -37.4836 153 -37.5291 154 -37.7720 155 -37.6665 156 -38.4086 157 -38.2178 158 -37.2838 159 -37.4141 160 -36.9906 161 -37.3010 162 -37.3316 163 -37.4323 164 -37.5800 165 -37.4478 166 -38.3001 167 -38.1312 168 -37.2368 169 -37.7235 170 -37.4154 171 -37.4433 172 -37.6436 173 -37.7304 174 -38.0364 175 -37.8624 176 -38.1846 177 -38.2640 178 -37.2813 179 -37.6867 180 -37.3824 181 -37.2075 182 -37.9037 183 -38.1181 184 -38.1960 185 -37.7620 186 -38.3396 187 -38.3704 188 -37.7079 189 -37.7495 190 -37.6041 191 -37.8183 192 -36.8777 193 -37.0549 194 -37.3171 195 -37.5715 196 -39.8411 197 -36.7920 E-fermi : -0.3938 XC(G=0): -7.3456 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0055 2.00000 2 -22.6880 2.00000 3 -22.6835 2.00000 4 -22.6225 2.00000 5 -22.6066 2.00000 6 -22.5681 2.00000 7 -22.5608 2.00000 8 -22.5421 2.00000 9 -22.4850 2.00000 10 -22.4497 2.00000 11 -22.4162 2.00000 12 -22.3972 2.00000 13 -22.3504 2.00000 14 -22.2941 2.00000 15 -22.2285 2.00000 16 -22.0965 2.00000 17 -22.0783 2.00000 18 -21.9843 2.00000 19 -21.9351 2.00000 20 -21.9118 2.00000 21 -21.8785 2.00000 22 -21.8636 2.00000 23 -21.8009 2.00000 24 -21.7443 2.00000 25 -21.5125 2.00000 26 -20.2930 2.00000 27 -19.9529 2.00000 28 -19.8855 2.00000 29 -19.8814 2.00000 30 -19.7811 2.00000 31 -19.7526 2.00000 32 -19.7403 2.00000 33 -19.6960 2.00000 34 -19.6554 2.00000 35 -19.3875 2.00000 36 -18.1772 2.00000 37 -18.1004 2.00000 38 -17.9793 2.00000 39 -17.9330 2.00000 40 -17.7648 2.00000 41 -17.2938 2.00000 42 -17.1356 2.00000 43 -17.1183 2.00000 44 -16.9795 2.00000 45 -16.9098 2.00000 46 -16.8518 2.00000 47 -16.7670 2.00000 48 -16.6896 2.00000 49 -16.5937 2.00000 50 -16.3998 2.00000 51 -16.0294 2.00000 52 -15.9575 2.00000 53 -15.8619 2.00000 54 -15.7570 2.00000 55 -15.6334 2.00000 56 -15.3707 2.00000 57 -15.2857 2.00000 58 -15.2488 2.00000 59 -15.0687 2.00000 60 -15.0184 2.00000 61 -14.9991 2.00000 62 -14.7887 2.00000 63 -14.7576 2.00000 64 -14.7270 2.00000 65 -14.4276 2.00000 66 -14.3384 2.00000 67 -14.2898 2.00000 68 -14.2347 2.00000 69 -14.1992 2.00000 70 -14.1812 2.00000 71 -14.0955 2.00000 72 -14.0248 2.00000 73 -13.9906 2.00000 74 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-0.006710 -0.001391 0.006984 ----------------------------------------------------------------------------------- total drift: 0.008222 0.007784 0.048778 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6439400781 eV energy without entropy= -1428.6911270703 energy(sigma->0) = -1428.65966908 d Force = 0.3235066E-03[ 0.138E-03, 0.509E-03] d Energy = 0.3802129E-03-0.567E-04 d Force =-0.9048215E+00[-0.903E+00,-0.906E+00] d Ewald =-0.9048217E+00 0.206E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 133( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5993350E-04 (-0.6111075E-02) number of electron 692.0000016 magnetization augmentation part 29.5123928 magnetization free energy = -0.142864387972E+04 energy without entropy= -0.142869103969E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 133( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1054829E-03 (-0.1279347E-03) number of electron 692.0000016 magnetization augmentation part 29.5124540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9762 0.9762 free energy = -0.142864398520E+04 energy without entropy= -0.142869113074E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 133( 3) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.6617753E-05 (-0.2528573E-05) number of electron 692.0000016 magnetization augmentation part 29.5124540 magnetization free energy = -0.142864397858E+04 energy without entropy= -0.142869111644E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1538 2 -55.2511 3 -55.2683 4 -57.1736 5 -55.1165 6 -55.3233 7 -55.3355 8 -55.2208 9 -57.2622 10 -57.2866 11 -55.3792 12 -54.4595 13 -54.3401 14 -55.8918 15 -54.3922 16 -54.5105 17 -55.6945 18 -54.2723 19 -54.3723 20 -55.4081 21 -54.4280 22 -54.2650 23 -57.4252 24 -55.5334 25 -55.5275 26 -57.4657 27 -55.4310 28 -55.5372 29 -55.5063 30 -55.3539 31 -57.4016 32 -57.4418 33 -55.3159 34 -54.1297 35 -54.0795 36 -55.4456 37 -53.8969 38 -54.1525 39 -55.5808 40 -54.1479 41 -54.3216 42 -55.2671 43 -54.2804 44 -54.1359 45 -57.3241 46 -55.3481 47 -55.4241 48 -57.3092 49 -55.2909 50 -55.4974 51 -55.2722 52 -55.2175 53 -56.9592 54 -57.5131 55 -55.3786 56 -54.2069 57 -54.2973 58 -55.7073 59 -54.1794 60 -54.2788 61 -55.9857 62 -54.3971 63 -54.5651 64 -55.4087 65 -54.6674 66 -54.5104 67 -57.2290 68 -55.3984 69 -55.3944 70 -57.2841 71 -55.2408 72 -55.3405 73 -55.3899 74 -55.3189 75 -57.3280 76 -57.1712 77 -55.3184 78 -54.1840 79 -54.2390 80 -55.7605 81 -54.1481 82 -54.1959 83 -56.4738 84 -55.0614 85 -55.0471 86 -56.0681 87 -55.2008 88 -54.6419 89 -57.8927 90 -55.6204 91 -55.6244 92 -57.7406 93 -55.4305 94 -55.4598 95 -55.4394 96 -55.4204 97 -57.3600 98 -57.3096 99 -55.4512 100 -54.5473 101 -54.4336 102 -55.8748 103 -54.3183 104 -54.5253 105 -55.4639 106 -53.7898 107 -53.8548 108 -53.6426 109 -53.9728 110 -54.0496 111 -70.2711 112 -70.6459 113 -70.9044 114 -70.8682 115 -70.7065 116 -70.5819 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Kinetic 11616.26565 11706.83167 11655.18889 -19.50004 -81.27381 -78.05723 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8389651 -15.7856457 -18.4045964 1.8948008 -1.3919396 4.7048389 in kB -12.9386584 -10.2951478 -12.0031860 1.2357590 -0.9078009 3.0684213 external PRESSURE = -11.7456641 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) 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0.234E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.62703 5.96739 11.96020 -0.002477 0.004646 -0.004140 0.31126 6.67723 12.56673 0.006573 -0.012954 0.015711 0.40311 7.94542 11.97538 0.006970 0.004813 0.001961 12.79881 8.05008 10.93720 0.016885 -0.015439 0.016737 1.32572 8.89278 12.40598 -0.009133 0.001295 -0.003474 2.12755 8.48992 13.46788 0.013530 0.004472 0.006506 2.04290 7.21513 0.50810 0.010731 0.011098 0.007835 1.13997 6.25715 0.06385 -0.004123 -0.008804 0.000770 2.87888 7.19926 1.73559 -0.011797 -0.002231 -0.004646 3.01995 9.32739 0.76836 -0.003426 0.019664 -0.009062 3.64134 9.10574 3.14835 0.000357 0.010086 0.016625 4.58812 10.11904 3.28738 -0.005593 -0.007583 0.004181 4.68382 10.82980 4.48517 -0.008918 0.004968 0.004291 3.82646 10.50609 5.53525 0.003623 -0.005921 -0.023140 2.88097 9.48105 5.40248 0.010368 0.008949 -0.011023 2.78795 8.78223 4.21324 0.001470 -0.003147 -0.006998 4.48404 12.29820 7.06320 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4.32942 8.53594 0.014949 -0.003098 -0.011209 11.79745 7.26196 3.76326 -0.006312 -0.001115 0.005141 9.74165 8.43161 8.26956 0.006335 -0.009236 -0.015815 7.79785 10.63932 2.48765 -0.002029 -0.001493 -0.005592 6.39967 12.54508 1.74558 0.001043 0.007405 0.001313 7.87849 1.43460 5.02735 0.001383 0.006273 0.005145 9.28566 12.98954 5.77749 0.001503 -0.001746 -0.000578 4.07115 2.74676 3.08262 0.009933 -0.005122 -0.007770 2.84413 3.46949 1.02993 -0.002213 -0.000649 0.006725 5.80405 1.49472 12.12657 -0.002741 -0.000553 0.004277 7.05014 0.84289 0.60703 -0.000864 0.000513 0.002092 11.31591 6.59192 10.41623 -0.011855 -0.007020 -0.001296 3.69681 2.84160 12.31626 -0.006138 -0.002159 0.010812 ----------------------------------------------------------------------------------- total drift: -0.000093 0.002633 0.037555 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6439785820 eV energy without entropy= -1428.6911164356 energy(sigma->0) = -1428.65969120 d Force = 0.3266398E-04[ 0.142E-04, 0.512E-04] d Energy = 0.3850390E-04-0.584E-05 d Force =-0.3350334E+00[-0.335E+00,-0.335E+00] d Ewald =-0.3350335E+00 0.544E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 134( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1681922E-03 (-0.2321380E-01) number of electron 692.0000016 magnetization augmentation part 29.5127973 magnetization free energy = -0.142864415339E+04 energy without entropy= -0.142869115072E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 134( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.3770558E-03 (-0.4814154E-03) number of electron 692.0000016 magnetization augmentation part 29.5129494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9758 0.9758 free energy = -0.142864453045E+04 energy without entropy= -0.142869154292E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 134( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.2583274E-04 (-0.1214463E-04) number of electron 692.0000016 magnetization augmentation part 29.5127709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 0.9892 2.0234 free energy = -0.142864450462E+04 energy without entropy= -0.142869148595E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 134( 4) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.4030080E-06 (-0.6498652E-05) number of electron 692.0000016 magnetization augmentation part 29.5127709 magnetization free energy = -0.142864450502E+04 energy without entropy= -0.142869141832E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1542 2 -55.2514 3 -55.2691 4 -57.1739 5 -55.1176 6 -55.3242 7 -55.3365 8 -55.2212 9 -57.2624 10 -57.2873 11 -55.3803 12 -54.4604 13 -54.3410 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0.95237 8.82949 0.016173 0.010560 -0.003716 12.13568 0.20308 8.79823 0.003681 0.010760 -0.007880 11.76786 12.89828 7.70456 0.002155 -0.007724 -0.008464 11.43491 0.31951 10.08961 -0.002017 -0.010384 -0.010642 0.03848 1.47756 10.24418 -0.003580 -0.012320 -0.012683 11.90309 1.47588 12.25253 0.000188 0.001621 0.005947 10.55251 1.49585 12.64764 0.004372 0.005409 0.005880 10.18726 1.94560 0.37781 -0.008714 -0.007806 0.002779 11.15868 2.40678 1.26762 -0.004434 0.000422 -0.005371 12.50503 2.35995 0.89805 -0.006103 -0.006331 0.003922 12.87799 1.88557 13.18181 0.006622 0.005910 -0.002113 9.76081 3.40083 3.03102 0.005601 -0.005366 -0.003990 8.79829 4.03485 2.23704 0.015630 -0.007018 0.010771 7.73199 4.70892 2.83892 0.002276 0.000207 0.002656 7.61582 4.75351 4.22649 -0.016363 0.006586 0.003342 8.57319 4.10325 5.01752 0.008625 -0.005564 -0.005751 9.63407 3.42693 4.42866 0.013842 -0.008157 -0.012055 5.38142 5.36814 5.40369 0.002746 0.002899 0.000201 5.10508 6.50641 6.35517 -0.009086 -0.012039 -0.007955 6.21330 7.36158 6.34670 -0.013939 0.002053 0.005271 7.16098 6.87333 5.32304 0.015067 -0.004317 0.001400 6.35762 8.44172 7.21407 0.008937 -0.005818 -0.005121 5.28897 8.64646 8.07472 -0.002444 0.002808 -0.006835 4.13775 7.85642 8.03857 0.004898 -0.007861 -0.010352 4.01372 6.75400 7.18931 0.000648 0.000197 0.000456 3.13872 8.47142 8.95911 -0.007130 -0.011327 -0.003141 5.08879 9.74653 9.04745 0.007840 -0.006586 -0.000385 3.03069 10.75885 10.03751 -0.008473 0.015042 0.006740 1.66643 10.91573 9.76945 -0.011960 0.010788 0.006769 0.99953 12.08402 10.12966 -0.000580 0.003658 0.000175 1.70614 13.15948 10.67591 0.006566 -0.006614 -0.004850 3.03680 12.95960 11.05807 -0.001341 0.000656 -0.000719 3.69182 11.76328 10.76555 0.003862 0.014817 0.010875 1.52898 3.59263 10.04649 -0.000337 -0.001407 0.012894 0.11810 3.05179 10.24158 0.001829 -0.001578 0.017675 12.58039 3.59267 9.27490 -0.012565 0.002444 -0.000367 12.96543 4.29387 8.18306 -0.003624 0.011866 -0.014195 0.89974 4.49509 7.87165 0.001721 -0.004051 -0.003600 1.87102 4.13064 8.73897 0.010868 0.005604 -0.002410 11.08321 5.87327 7.98949 0.003290 -0.000183 0.010076 10.86876 6.99438 7.06927 0.000295 -0.011273 -0.013948 11.50178 6.69950 5.85274 -0.000867 0.007038 -0.013263 12.28235 5.45067 6.03638 -0.011288 -0.006420 0.017728 11.37128 7.51887 4.73408 -0.003714 0.003203 -0.010324 10.61827 8.66930 4.94728 -0.004042 -0.006062 0.011467 10.10298 9.00838 6.20003 -0.006866 -0.016841 0.020314 10.18636 8.17861 7.30637 0.003088 0.004493 0.004599 9.32700 10.25667 6.07427 -0.000774 0.004555 0.010311 10.08304 9.65093 3.96769 0.012983 -0.010026 -0.006823 8.61152 11.68733 4.18810 0.002578 0.000892 0.003296 7.82536 11.58010 3.03717 -0.002665 0.006660 -0.003342 7.04804 12.65874 2.61344 -0.004869 -0.007349 -0.004782 7.05970 0.37849 3.35477 -0.001343 0.006325 -0.002171 7.88806 0.49631 4.47714 -0.005157 0.001170 -0.005089 8.66433 12.89917 4.88927 -0.003472 0.007790 -0.007386 5.60576 1.73723 1.95832 -0.002145 -0.008016 -0.012831 4.42782 2.47820 2.08734 -0.007904 0.009486 -0.001150 3.75510 2.87625 0.93527 -0.000864 -0.004027 -0.005998 4.23813 2.52951 13.20783 -0.001251 0.003325 -0.013398 5.41524 1.78859 13.10253 -0.008549 -0.000682 0.018134 6.11869 1.39905 0.70388 0.004624 -0.005666 0.003905 12.09097 6.85149 11.03543 -0.001336 0.000293 -0.003548 3.38191 8.51770 1.88040 -0.001377 0.004447 -0.005389 6.20192 2.16025 8.90947 -0.003788 0.006487 -0.007750 8.43880 7.47279 12.39122 0.003902 -0.017179 0.000458 13.38863 13.01564 4.43110 -0.012144 -0.012469 -0.004524 12.26167 1.05858 10.93602 -0.005327 -0.000648 -0.002879 6.69096 5.62580 4.89207 -0.003246 0.018359 0.006899 3.73586 9.64109 9.49383 0.007343 0.001447 0.003811 12.04155 5.03050 7.39010 -0.008349 0.002241 -0.014066 9.29639 10.56510 4.71112 0.002177 -0.013416 -0.011519 3.80180 11.12649 6.75866 0.000220 0.016255 0.014880 12.21074 4.84143 12.20363 0.002488 0.004200 0.002927 12.55435 8.95010 10.14726 -0.004900 -0.003765 -0.003017 3.06553 6.27936 2.51770 0.003637 -0.001973 0.005142 3.34149 10.49492 0.61120 0.000222 -0.011987 0.003437 12.31129 11.48115 12.73215 -0.008273 -0.007784 -0.019743 7.70347 1.04270 10.32944 0.003387 0.003450 0.001279 4.86176 3.84601 7.99504 -0.000768 -0.005241 -0.008988 9.76720 5.77179 13.34718 0.001652 0.005795 -0.001390 6.56189 8.46521 11.37034 -0.000162 -0.004145 -0.003725 10.91106 2.79304 2.57695 -0.017915 0.007704 0.013301 11.92387 11.29854 5.06951 0.004512 0.002055 -0.008212 1.52747 1.24752 4.63207 0.008958 0.002795 -0.002978 10.32053 13.33528 10.33613 -0.006774 -0.001615 0.000820 2.32751 3.63770 10.98916 -0.011766 0.000538 -0.017346 1.20834 0.97653 10.89290 0.018907 -0.009637 0.004547 4.68368 4.41850 5.11484 -0.004771 -0.001682 0.001656 8.16615 7.42775 4.89952 -0.000651 0.005550 -0.005405 2.00536 8.06181 9.18321 -0.001491 -0.000444 0.002451 5.89415 10.59702 9.37731 -0.002250 -0.006686 -0.002084 6.25497 1.46477 3.14919 0.021285 -0.009997 0.019901 10.54118 5.67559 9.07587 0.003236 -0.007134 -0.003760 13.01434 4.87461 5.25085 -0.007185 0.007915 0.006847 8.77749 10.87889 6.98037 -0.001792 -0.003961 -0.002711 10.22353 9.66563 2.75973 -0.004395 0.007299 -0.012763 1.37288 9.89426 11.98422 0.002703 0.000334 -0.000138 1.03909 5.27762 0.53285 -0.002977 0.000889 -0.001045 5.22746 10.37963 2.44684 0.000493 -0.001175 0.003396 5.40463 11.63989 4.58122 0.005613 0.005858 0.000219 2.20172 9.27514 6.23012 -0.005786 -0.002135 -0.001921 2.03516 8.00300 4.09893 -0.000171 0.001318 -0.004780 6.51540 11.59230 6.75055 0.001521 0.002803 0.000984 7.53670 0.10428 7.78168 0.010511 0.001774 0.000642 3.62761 1.74126 8.57146 0.000844 0.000528 0.001657 2.59868 13.17206 7.54596 0.006454 0.006253 0.003615 5.45014 6.23415 9.67132 0.000160 0.000212 -0.001777 8.89770 3.30659 11.98226 0.001035 0.001099 0.002760 10.26259 7.73899 0.79719 0.002951 0.000379 0.005141 12.01550 9.46369 0.90117 0.009826 0.006162 0.006261 10.25637 11.47657 11.06452 0.005914 0.006470 -0.007135 8.51445 9.73961 10.92560 -0.004700 -0.000136 -0.011929 1.29018 11.83752 0.15571 -0.000793 0.006590 0.012488 1.83032 12.52833 2.48294 -0.001191 -0.001896 0.001861 11.08957 13.08640 3.25735 0.002265 -0.000906 -0.004058 10.55284 12.30154 0.97671 0.002045 0.002304 0.000291 1.48875 1.79948 7.66039 -0.009999 -0.009920 -0.003018 10.89795 12.23960 7.72942 -0.008166 0.000862 0.001457 9.78419 1.12872 11.96956 -0.000459 -0.003351 0.001749 9.13811 1.91411 0.67018 -0.002755 -0.007494 -0.002374 13.26358 2.67149 1.61819 -0.000301 -0.001622 -0.008478 0.46620 1.83697 12.93223 -0.001955 -0.003228 -0.001150 8.91709 4.07077 1.15776 -0.001880 0.000604 -0.003385 7.00421 5.23489 2.22011 -0.013291 0.009850 -0.008506 8.49356 4.15265 6.10575 -0.001583 0.000111 0.003553 10.39505 2.93219 5.03417 -0.001511 -0.000897 -0.001664 7.23175 9.09228 7.22301 -0.003568 0.005133 0.001347 3.12108 6.13219 7.17578 0.002913 0.004310 -0.005227 1.08947 10.11681 9.31110 -0.002068 -0.003601 -0.003736 13.40038 12.11238 9.97211 -0.004462 -0.005119 -0.004281 3.56806 0.28975 11.57345 -0.000399 -0.009674 0.001672 4.73283 11.64272 11.05241 -0.000654 -0.004436 0.002585 13.28862 3.36020 11.25888 0.002469 0.000972 -0.007545 11.52588 3.44349 9.50360 0.005779 0.003763 -0.000108 1.15887 4.96895 6.92459 -0.002399 -0.003460 0.000171 2.92276 4.32820 8.53457 0.009245 -0.005182 -0.008136 11.79684 7.26160 3.76343 -0.005287 -0.001459 0.001607 9.74183 8.43128 8.26971 0.002227 -0.007470 -0.007667 7.79778 10.63964 2.48776 -0.001934 -0.001593 -0.004945 6.39994 12.54531 1.74569 0.003477 0.007560 0.004600 7.87896 1.43459 5.02747 0.000683 0.008147 0.005827 9.28587 12.98951 5.77747 0.003907 -0.000773 0.003793 4.07230 2.74715 3.08313 0.006324 -0.002682 0.001696 2.84439 3.46962 1.03088 -0.005430 0.001081 0.007928 5.80286 1.49425 12.12684 -0.003495 -0.000158 0.004107 7.04978 0.84260 0.60694 0.006690 -0.003405 -0.000358 11.31603 6.59143 10.41655 -0.008044 -0.005089 0.000643 3.69592 2.84088 12.31708 -0.005718 -0.002381 0.014044 ----------------------------------------------------------------------------------- total drift: 0.005537 0.009876 0.065862 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6445050181 eV energy without entropy= -1428.6914183223 energy(sigma->0) = -1428.66014279 d Force = 0.4736551E-03[ 0.287E-03, 0.660E-03] d Energy = 0.5264360E-03-0.528E-04 d Force =-0.5318384E+00[-0.531E+00,-0.532E+00] d Ewald =-0.5318375E+00-0.857E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000526 1 .order -0.000474 -0.000660 -0.000287 (g-gl).g = 0.255E-02 g.g = 0.303E-02 gl.gl = 0.252E-02 g(Force) = 0.303E-02 g(Stress)= 0.000E+00 ortho = 0.127E-03 gamma = 1.01156 trial = 0.20895 opt step = 0.28366 (harmonic = 0.36975) maximal distance =0.00192790 next E = -1428.644559 (d E = -0.00058) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 135( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.7192158E-04 (-0.3021423E-02) number of electron 692.0000016 magnetization augmentation part 29.5129409 magnetization free energy = -0.142864457654E+04 energy without entropy= -0.142869146514E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 135( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.5292878E-04 (-0.6525196E-04) number of electron 692.0000016 magnetization augmentation part 29.5129624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9463 0.9463 free energy = -0.142864462947E+04 energy without entropy= -0.142869150512E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 135( 3) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.3462541E-05 (-0.1306506E-05) number of electron 692.0000016 magnetization augmentation part 29.5129624 magnetization free energy = -0.142864462600E+04 energy without entropy= -0.142869149080E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1544 2 -55.2517 3 -55.2692 4 -57.1733 5 -55.1175 6 -55.3242 7 -55.3365 8 -55.2215 9 -57.2626 10 -57.2882 11 -55.3812 12 -54.4612 13 -54.3421 14 -55.8930 15 -54.3948 16 -54.5124 17 -55.6945 18 -54.2719 19 -54.3721 20 -55.4074 21 -54.4279 22 -54.2644 23 -57.4251 24 -55.5327 25 -55.5268 26 -57.4649 27 -55.4307 28 -55.5369 29 -55.5060 30 -55.3531 31 -57.4014 32 -57.4420 33 -55.3145 34 -54.1285 35 -54.0781 36 -55.4451 37 -53.8961 38 -54.1514 39 -55.5800 40 -54.1477 41 -54.3214 42 -55.2664 43 -54.2799 44 -54.1354 45 -57.3237 46 -55.3489 47 -55.4245 48 -57.3082 49 -55.2914 50 -55.4980 51 -55.2725 52 -55.2179 53 -56.9590 54 -57.5137 55 -55.3769 56 -54.2054 57 -54.2956 58 -55.7057 59 -54.1782 60 -54.2776 61 -55.9844 62 -54.3957 63 -54.5641 64 -55.4077 65 -54.6667 66 -54.5098 67 -57.2290 68 -55.3984 69 -55.3945 70 -57.2845 71 -55.2411 72 -55.3409 73 -55.3903 74 -55.3194 75 -57.3291 76 -57.1705 77 -55.3189 78 -54.1849 79 -54.2395 80 -55.7613 81 -54.1487 82 -54.1965 83 -56.4748 84 -55.0636 85 -55.0475 86 -56.0687 87 -55.2013 88 -54.6429 89 -57.8936 90 -55.6204 91 -55.6246 92 -57.7406 93 -55.4304 94 -55.4592 95 -55.4390 96 -55.4200 97 -57.3609 98 -57.3097 99 -55.4496 100 -54.5461 101 -54.4320 102 -55.8741 103 -54.3168 104 -54.5241 105 -55.4630 106 -53.7887 107 -53.8539 108 -53.6416 109 -53.9717 110 -54.0487 111 -70.2727 112 -70.6453 113 -70.9021 114 -70.8690 115 -70.7037 116 -70.5800 117 -70.6032 118 -70.7011 119 -71.2116 120 -70.8117 121 -77.2849 122 -75.8434 123 -75.8182 124 -75.9640 125 -76.0228 126 -76.8740 127 -76.1010 128 -76.1835 129 -76.1384 130 -76.1453 131 -77.2990 132 -76.1004 133 -75.9430 134 -75.5378 135 -75.7728 136 -77.1991 137 -75.8604 138 -76.0190 139 -76.0120 140 -75.8796 141 -77.1406 142 -76.7125 143 -76.4662 144 -76.0752 145 -76.0010 146 -37.9665 147 -38.1340 148 -37.6428 149 -37.6521 150 -37.7784 151 -37.7905 152 -37.4840 153 -37.5300 154 -37.7694 155 -37.6676 156 -38.4073 157 -38.2190 158 -37.2825 159 -37.4137 160 -36.9922 161 -37.3010 162 -37.3343 163 -37.4346 164 -37.5795 165 -37.4481 166 -38.3011 167 -38.1342 168 -37.2359 169 -37.7228 170 -37.4124 171 -37.4433 172 -37.6393 173 -37.7320 174 -38.0346 175 -37.8583 176 -38.1862 177 -38.2658 178 -37.2803 179 -37.6874 180 -37.3828 181 -37.2054 182 -37.9013 183 -38.1223 184 -38.2027 185 -37.7590 186 -38.3397 187 -38.3734 188 -37.7072 189 -37.7464 190 -37.6048 191 -37.8207 192 -36.8807 193 -37.0559 194 -37.3156 195 -37.5743 196 -39.8397 197 -36.7876 E-fermi : -0.3925 XC(G=0): -7.3454 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0030 2.00000 2 -22.6881 2.00000 3 -22.6827 2.00000 4 -22.6223 2.00000 5 -22.6066 2.00000 6 -22.5677 2.00000 7 -22.5638 2.00000 8 -22.5440 2.00000 9 -22.4802 2.00000 10 -22.4501 2.00000 11 -22.4179 2.00000 12 -22.3982 2.00000 13 -22.3508 2.00000 14 -22.2957 2.00000 15 -22.2266 2.00000 16 -22.0979 2.00000 17 -22.0777 2.00000 18 -21.9879 2.00000 19 -21.9346 2.00000 20 -21.9133 2.00000 21 -21.8781 2.00000 22 -21.8635 2.00000 23 -21.8013 2.00000 24 -21.7412 2.00000 25 -21.5068 2.00000 26 -20.2929 2.00000 27 -19.9512 2.00000 28 -19.8867 2.00000 29 -19.8815 2.00000 30 -19.7798 2.00000 31 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0.002493 -0.007676 0.002777 12.31158 11.48118 12.73212 -0.005087 -0.005802 -0.019029 7.70326 1.04276 10.32995 0.002745 0.000254 0.005872 4.86213 3.84609 7.99488 0.001217 -0.003579 -0.011564 9.76723 5.77197 13.34729 0.001340 0.007336 -0.000905 6.56224 8.46554 11.37016 0.002527 -0.002232 -0.005776 10.91085 2.79313 2.57678 -0.015639 0.007285 0.013620 11.92386 11.29856 5.06935 0.002903 0.000718 -0.008562 1.52764 1.24740 4.63216 0.009302 0.001045 -0.001513 10.32036 13.33549 10.33598 -0.008816 -0.000252 -0.000240 2.32784 3.63743 10.98880 -0.013501 -0.002247 -0.022522 1.20822 0.97637 10.89296 0.018731 -0.010338 0.005031 4.68347 4.41850 5.11452 -0.004628 0.001507 -0.000504 8.16599 7.42767 4.89939 0.000852 0.006905 -0.007980 2.00522 8.06172 9.18327 -0.003236 -0.001972 0.002885 5.89396 10.59698 9.37727 -0.003712 -0.007411 -0.002784 6.25533 1.46483 3.14911 0.020959 -0.005757 0.019504 10.54114 5.67558 9.07599 0.004701 -0.007234 -0.005471 13.01423 4.87437 5.25074 -0.013925 0.011273 0.012624 8.77750 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0.045802 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6446260029 eV energy without entropy= -1428.6914908045 energy(sigma->0) = -1428.66024760 d Force = 0.1045529E-03[ 0.106E-03, 0.103E-03] d Energy = 0.1209848E-03-0.164E-04 d Force =-0.1898783E+00[-0.190E+00,-0.190E+00] d Ewald =-0.1898775E+00-0.796E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 136( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4586610E-04 (-0.1185687E-01) number of electron 692.0000015 magnetization augmentation part 29.5131868 magnetization free energy = -0.142864458360E+04 energy without entropy= -0.142869134189E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 136( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1912898E-03 (-0.2451361E-03) number of electron 692.0000015 magnetization augmentation part 29.5132973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9789 0.9789 free energy = -0.142864477489E+04 energy without entropy= -0.142869154109E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 136( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1289993E-04 (-0.6180059E-05) number of electron 692.0000015 magnetization augmentation part 29.5131669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5110 0.9892 2.0327 free energy = -0.142864476199E+04 energy without entropy= -0.142869150507E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 136( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.2546440E-06 (-0.3287627E-05) number of electron 692.0000015 magnetization augmentation part 29.5131669 magnetization free energy = -0.142864476224E+04 energy without entropy= -0.142869145082E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1549 2 -55.2521 3 -55.2700 4 -57.1737 5 -55.1185 6 -55.3250 7 -55.3374 8 -55.2219 9 -57.2630 10 -57.2888 11 -55.3823 12 -54.4621 13 -54.3430 14 -55.8939 15 -54.3962 16 -54.5135 17 -55.6941 18 -54.2715 19 -54.3717 20 -55.4068 21 -54.4275 22 -54.2638 23 -57.4248 24 -55.5322 25 -55.5261 26 -57.4645 27 -55.4305 28 -55.5370 29 -55.5060 30 -55.3526 31 -57.4013 32 -57.4419 33 -55.3137 34 -54.1279 35 -54.0774 36 -55.4447 37 -53.8954 38 -54.1507 39 -55.5797 40 -54.1472 41 -54.3211 42 -55.2662 43 -54.2798 44 -54.1355 45 -57.3235 46 -55.3493 47 -55.4248 48 -57.3079 49 -55.2917 50 -55.4984 51 -55.2728 52 -55.2180 53 -56.9591 54 -57.5142 55 -55.3759 56 -54.2043 57 -54.2942 58 -55.7044 59 -54.1775 60 -54.2769 61 -55.9830 62 -54.3944 63 -54.5630 64 -55.4067 65 -54.6664 66 -54.5093 67 -57.2288 68 -55.3983 69 -55.3946 70 -57.2846 71 -55.2417 72 -55.3413 73 -55.3904 74 -55.3192 75 -57.3292 76 -57.1707 77 -55.3192 78 -54.1851 79 -54.2395 80 -55.7617 81 -54.1491 82 -54.1969 83 -56.4756 84 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-3854.72125 89.23916 -2779.45191 -136.40585 2265.05788 1192.31122 Hartree 6004.66636 9680.07768 6628.97283 -283.66995 1159.55878 249.60678 E(xc) -2772.94468 -2774.66610 -2771.81309 1.10388 5.78360 5.03693 Local -10786.45532-18493.74313-12529.17349 449.23626 -3353.09568 -1358.94025 n-local -1259.60881 -1258.83495 -1258.71341 -8.37872 0.30317 -5.39645 augment 137.11150 139.34297 140.83041 -0.39522 2.26613 0.15087 Kinetic 11616.47791 11707.08788 11655.18815 -19.57446 -81.31111 -78.06787 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.6599150 -15.6821008 -18.3461283 1.9159401 -1.4372259 4.7012254 in kB -12.8218848 -10.2276175 -11.9650540 1.2495457 -0.9373360 3.0660646 external PRESSURE = -11.6715188 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 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-0.003968 -0.003033 0.002945 3.69496 2.84009 12.31796 -0.005634 -0.002857 0.017849 ----------------------------------------------------------------------------------- total drift: 0.012634 0.010210 0.060535 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6447622438 eV energy without entropy= -1428.6914508183 energy(sigma->0) = -1428.66032510 d Force = 0.1148270E-03[ 0.167E-04, 0.213E-03] d Energy = 0.1362410E-03-0.214E-04 d Force =-0.3793226E+00[-0.379E+00,-0.380E+00] d Ewald =-0.3793223E+00-0.301E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 137( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2098245E-03 (-0.1640552E-01) number of electron 692.0000015 magnetization augmentation part 29.5134216 magnetization free energy = -0.142864497181E+04 energy without entropy= -0.142869174164E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 137( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.2822652E-03 (-0.3554877E-03) number of electron 692.0000015 magnetization augmentation part 29.5135469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9576 0.9576 free energy = -0.142864525408E+04 energy without entropy= -0.142869203542E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 137( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1998764E-04 (-0.8600417E-05) number of electron 692.0000015 magnetization augmentation part 29.5134313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4757 0.9851 1.9663 free energy = -0.142864523409E+04 energy without entropy= -0.142869204297E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 137( 4) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.1416120E-06 (-0.4486004E-05) number of electron 692.0000015 magnetization augmentation part 29.5134313 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 895.81438 895.81438 895.81438 Ewald -3855.21360 87.94792 -2777.47481 -136.20755 2265.07108 1193.00833 Hartree 6004.27100 9679.55470 6630.13331 -283.61266 1159.51929 250.03050 E(xc) -2772.95296 -2774.67642 -2771.81581 1.10492 5.78401 5.03790 Local -10785.53138-18492.03884-12532.19906 448.99096 -3353.03415 -1360.02261 n-local -1259.61507 -1258.84384 -1258.73354 -8.37351 0.30858 -5.39525 augment 137.11068 139.34584 140.82831 -0.39595 2.26400 0.14940 Kinetic 11616.51140 11707.24099 11655.13387 -19.60947 -81.34900 -78.09756 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.6055520 -15.6552616 -18.3133472 1.8967360 -1.4361904 4.7107075 in kB -12.7864302 -10.2101134 -11.9436746 1.2370211 -0.9366606 3.0722487 external PRESSURE = -11.6467394 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.510E+02 -.122E+02 -.781E+02 0.545E+02 0.134E+02 0.804E+02 -.348E+01 -.116E+01 -.230E+01 0.640E-03 -.209E-02 0.591E-03 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-0.004579 0.004402 12.87761 1.88529 13.18180 -0.002298 0.004589 -0.005197 9.76042 3.40111 3.03039 0.008074 -0.008306 -0.006141 8.79819 4.03465 2.23681 -0.010595 0.009407 -0.015994 7.73146 4.70868 2.83829 -0.003917 0.003040 -0.002023 7.61476 4.75334 4.22577 -0.006795 0.006967 0.002269 8.57281 4.10340 5.01647 -0.001348 0.001446 0.001626 9.63397 3.42745 4.42762 0.003887 -0.005498 0.015357 5.38046 5.36805 5.40260 -0.004492 0.000864 0.001014 5.10393 6.50597 6.35431 -0.007092 -0.004133 -0.007442 6.21204 7.36135 6.34594 -0.003746 -0.003373 -0.004999 7.16022 6.87310 5.32215 0.004337 0.004465 0.012302 6.35666 8.44145 7.21313 -0.001511 -0.005333 0.000963 5.28791 8.64612 8.07382 0.000998 0.005593 -0.004151 4.13664 7.85604 8.03767 0.003654 -0.003097 -0.006376 4.01250 6.75388 7.18832 0.002852 -0.006778 -0.003709 3.13771 8.47061 8.95873 0.003809 0.001556 0.001657 5.08799 9.74605 9.04700 -0.001086 -0.008294 -0.001787 3.02980 10.75851 10.03774 0.001333 0.001148 -0.001062 1.66561 10.91529 9.76936 -0.011253 -0.000812 0.002245 0.99885 12.08357 10.12951 -0.007513 0.000393 -0.001431 1.70558 13.15870 10.67596 0.002401 -0.003476 -0.004127 3.03607 12.95877 11.05824 -0.002295 0.005373 0.002079 3.69105 11.76274 10.76597 0.007749 0.000806 0.005018 1.52950 3.59119 10.04541 -0.003992 0.006556 -0.013777 0.11860 3.05144 10.24135 -0.007454 -0.004013 0.016922 12.58031 3.59264 9.27524 0.010734 0.013721 -0.018465 12.96522 4.29365 8.18291 0.002742 0.004218 -0.009951 0.89967 4.49398 7.87026 -0.006310 -0.012430 0.014882 1.87109 4.12872 8.73724 0.010647 0.008296 -0.006299 11.08298 5.87290 7.99001 0.003786 0.005469 -0.006729 10.86817 6.99357 7.06922 -0.002636 -0.004437 -0.005436 11.50106 6.69868 5.85268 -0.003250 0.004900 -0.008637 12.28177 5.44978 6.03648 -0.015713 0.002041 0.007902 11.37020 7.51818 4.73419 -0.003393 0.004351 -0.003217 10.61753 8.66870 4.94794 -0.006183 -0.005364 0.004351 10.10231 9.00775 6.20084 -0.008834 -0.001792 0.000245 10.18600 8.17806 7.30679 0.010176 -0.009950 0.000087 9.32658 10.25659 6.07472 0.008147 -0.011861 0.005543 10.08269 9.65040 3.96801 0.011318 -0.008021 -0.006890 8.61162 11.68732 4.18870 -0.003083 0.001078 -0.005486 7.82534 11.58050 3.03773 0.000860 -0.005049 -0.005352 7.04831 12.65898 2.61387 -0.004568 -0.002249 -0.004486 7.06021 0.37882 3.35505 0.006516 -0.006261 -0.002452 7.88830 0.49632 4.47748 0.001861 0.006115 0.002159 8.66449 12.89924 4.88956 0.001115 0.002998 -0.000781 5.60630 1.73710 1.95824 0.001081 -0.005877 0.010422 4.42864 2.47857 2.08844 0.005645 -0.000488 -0.008714 3.75508 2.87611 0.93690 -0.007679 -0.000678 -0.007105 4.23673 2.52859 13.20929 0.004963 0.000997 -0.009217 5.41374 1.78773 13.10354 -0.004708 -0.005053 -0.003955 6.11851 1.39842 0.70386 -0.002624 -0.003748 0.008509 12.09155 6.85064 11.03581 -0.001811 -0.008488 0.000017 3.38231 8.51814 1.88083 -0.002412 -0.000571 0.004565 6.20238 2.16076 8.91030 0.000249 0.004032 -0.001924 8.43999 7.47377 12.39064 0.000219 -0.008250 -0.000891 13.38875 13.01511 4.43084 -0.002592 0.002236 0.008742 12.26125 1.05864 10.93575 -0.008203 -0.001960 -0.006077 6.68999 5.62606 4.89128 0.000654 -0.002993 -0.002318 3.73533 9.64046 9.49364 -0.008558 0.002555 0.006414 12.04134 5.03032 7.39006 -0.007411 -0.007101 0.002085 9.29601 10.56473 4.71137 0.004187 -0.012602 -0.003400 3.80244 11.12770 6.75916 -0.009540 -0.008739 -0.005482 12.21121 4.84089 12.20511 0.000020 -0.000449 0.001995 12.55443 8.94888 10.14732 -0.001976 0.000738 -0.004047 3.06489 6.28020 2.51960 0.002988 -0.000345 0.002617 3.34220 10.49478 0.61121 0.002920 0.001239 0.000109 12.31282 11.48128 12.73176 0.007432 0.008339 -0.011943 7.70245 1.04289 10.33217 -0.001973 0.008875 -0.001174 4.86366 3.84641 7.99407 0.000933 -0.001504 -0.005393 9.76735 5.77284 13.34771 0.001982 0.006194 -0.001830 6.56369 8.46691 11.36937 0.003670 -0.003716 -0.003446 10.90985 2.79353 2.57622 0.009529 -0.005857 0.005537 11.92380 11.29860 5.06858 -0.001050 -0.001809 -0.000300 1.52842 1.24688 4.63253 0.004824 -0.000420 -0.001199 10.31950 13.33632 10.33532 -0.000696 -0.000891 -0.003498 2.32891 3.63626 10.98691 0.000778 -0.001220 0.002064 1.20797 0.97562 10.89324 0.010360 -0.002713 0.000765 4.68260 4.41855 5.11322 0.000503 0.002865 0.002333 8.16540 7.42747 4.89873 0.000862 0.006605 -0.004966 2.00451 8.06125 9.18355 -0.003300 -0.003958 0.000804 5.89312 10.59662 9.37707 0.003440 -0.004434 -0.003229 6.25702 1.46513 3.14898 -0.000517 0.012887 0.005416 10.54105 5.67544 9.07639 0.004331 -0.009468 -0.000675 13.01340 4.87365 5.25059 -0.006570 0.006094 0.008822 8.77732 10.87869 6.98085 -0.005083 0.001937 -0.000216 10.22344 9.66518 2.75998 -0.004888 0.005836 -0.003052 1.37331 9.89364 11.98430 0.002333 -0.000420 -0.000419 1.03872 5.27786 0.53413 -0.002035 -0.001746 0.001717 5.22756 10.37955 2.44745 0.002290 -0.000172 0.001370 5.40486 11.64036 4.58216 0.005589 0.004990 -0.002827 2.20135 9.27649 6.23042 -0.003326 0.000204 -0.005739 2.03452 8.00439 4.09896 -0.003988 -0.001643 -0.003876 6.51569 11.59296 6.75122 0.000512 0.002453 0.001403 7.53713 0.10517 7.78224 0.005422 -0.000115 0.000501 3.62829 1.74224 8.57219 0.001776 -0.005839 -0.001212 2.59925 13.17290 7.54670 -0.001732 0.002044 0.003037 5.45179 6.23532 9.66989 0.000583 -0.001985 -0.001454 8.89668 3.30735 11.98399 0.002773 0.000613 0.004926 10.26253 7.74081 0.79748 0.003184 0.001995 0.003223 12.01575 9.46498 0.90182 0.004799 0.004581 0.000835 10.25877 11.47638 11.06282 0.007888 0.003640 -0.004710 8.51690 9.73977 10.92406 0.000583 0.001585 -0.009330 1.29110 11.83751 0.15558 0.012200 0.003313 0.001882 1.83080 12.52810 2.48407 0.008134 -0.002672 0.000878 11.09019 13.08645 3.25640 -0.000895 0.001888 0.001145 10.55438 12.30210 0.97518 -0.006458 0.002179 -0.001513 1.48875 1.79849 7.66045 0.000967 -0.003228 -0.003541 10.89728 12.24053 7.72907 -0.010765 -0.002965 0.000980 9.78386 1.12853 11.96926 0.001575 -0.002167 0.003448 9.13787 1.91384 0.67045 -0.008219 -0.008487 -0.003526 13.26279 2.67127 1.61815 -0.000204 -0.001534 -0.007674 0.46544 1.83614 12.93166 0.006102 -0.001849 0.001326 8.91639 4.07063 1.15707 -0.000579 -0.000915 0.010024 7.00336 5.23445 2.21930 -0.007083 0.005898 -0.006282 8.49262 4.15322 6.10484 0.002737 -0.002617 -0.001989 10.39448 2.93302 5.03398 0.000353 -0.001248 -0.006024 7.23061 9.09207 7.22211 -0.000393 0.006311 0.000824 3.11998 6.13200 7.17445 0.000356 0.004013 -0.003668 1.08883 10.11583 9.31093 0.002355 0.006226 0.000719 13.39965 12.11180 9.97177 -0.001784 -0.003137 -0.003120 3.56721 0.28874 11.57364 0.001850 -0.004379 0.004657 4.73206 11.64160 11.05264 -0.001532 -0.002199 0.003469 13.28952 3.36032 11.25854 0.003069 -0.000694 -0.003863 11.52615 3.44431 9.50387 -0.008062 -0.000072 0.006606 1.15830 4.96736 6.92309 0.000343 -0.000148 -0.006036 2.92292 4.32582 8.53196 0.005378 -0.007495 -0.005607 11.79564 7.26092 3.76372 -0.003676 -0.001605 -0.005556 9.74214 8.43057 8.27001 -0.003595 -0.005029 0.004898 7.79763 10.64021 2.48790 -0.001203 -0.001199 -0.002475 6.40052 12.54584 1.74600 0.001145 0.006030 0.001742 7.87984 1.43469 5.02779 -0.000661 0.006516 0.004001 9.28634 12.98947 5.77755 0.003200 0.000813 0.005033 4.07450 2.74789 3.08423 0.002397 0.000525 0.012119 2.84476 3.46989 1.03277 -0.008565 0.002379 0.009875 5.80059 1.49338 12.12742 -0.005245 0.000008 0.006352 7.04928 0.84195 0.60674 0.013188 -0.006618 -0.003648 11.31621 6.59048 10.41719 -0.002026 -0.002217 0.004045 3.69419 2.83948 12.31884 -0.010422 -0.000087 0.008584 ----------------------------------------------------------------------------------- total drift: 0.017352 0.009950 0.066143 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6452339497 eV energy without entropy= -1428.6919990276 energy(sigma->0) = -1428.66082231 d Force = 0.4154624E-03[ 0.258E-03, 0.573E-03] d Energy = 0.4717058E-03-0.562E-04 d Force =-0.1935094E+00[-0.193E+00,-0.194E+00] d Ewald =-0.1935097E+00 0.268E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000472 1 .order -0.000415 -0.000573 -0.000258 (g-gl).g = 0.199E-02 g.g = 0.219E-02 gl.gl = 0.303E-02 g(Force) = 0.219E-02 g(Stress)= 0.000E+00 ortho = 0.112E-03 gamma = 0.65721 trial = 0.25378 opt step = 0.33910 (harmonic = 0.46103) maximal distance =0.00161079 next E = -1428.645279 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 138( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5866995E-04 (-0.1865064E-02) number of electron 692.0000015 magnetization augmentation part 29.5135287 magnetization free energy = -0.142864529276E+04 energy without entropy= -0.142869213004E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 138( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.3243858E-04 (-0.4087611E-04) number of electron 692.0000015 magnetization augmentation part 29.5135646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9728 0.9728 free energy = -0.142864532520E+04 energy without entropy= -0.142869216351E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 138( 3) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) : 0.2039436E-05 (-0.9229854E-06) number of electron 692.0000015 magnetization augmentation part 29.5135646 magnetization free energy = -0.142864532316E+04 energy without entropy= -0.142869218103E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1547 2 -55.2523 3 -55.2703 4 -57.1741 5 -55.1183 6 -55.3254 7 -55.3379 8 -55.2222 9 -57.2637 10 -57.2889 11 -55.3820 12 -54.4617 13 -54.3431 14 -55.8933 15 -54.3962 16 -54.5133 17 -55.6936 18 -54.2709 19 -54.3716 20 -55.4063 21 -54.4273 22 -54.2634 23 -57.4245 24 -55.5325 25 -55.5268 26 -57.4643 27 -55.4307 28 -55.5364 29 -55.5058 30 -55.3525 31 -57.4014 32 -57.4421 33 -55.3130 34 -54.1271 35 -54.0765 36 -55.4448 37 -53.8949 38 -54.1503 39 -55.5802 40 -54.1490 41 -54.3226 42 -55.2669 43 -54.2804 44 -54.1364 45 -57.3233 46 -55.3505 47 -55.4256 48 -57.3081 49 -55.2917 50 -55.4993 51 -55.2738 52 -55.2187 53 -56.9590 54 -57.5140 55 -55.3765 56 -54.2047 57 -54.2951 58 -55.7053 59 -54.1783 60 -54.2774 61 -55.9833 62 -54.3932 63 -54.5626 64 -55.4056 65 -54.6651 66 -54.5077 67 -57.2294 68 -55.3980 69 -55.3941 70 -57.2841 71 -55.2407 72 -55.3411 73 -55.3904 74 -55.3190 75 -57.3291 76 -57.1694 77 -55.3178 78 -54.1848 79 -54.2393 80 -55.7607 81 -54.1478 82 -54.1959 83 -56.4768 84 -55.0644 85 -55.0471 86 -56.0689 87 -55.2005 88 -54.6429 89 -57.8949 90 -55.6195 91 -55.6237 92 -57.7412 93 -55.4292 94 -55.4591 95 -55.4384 96 -55.4189 97 -57.3605 98 -57.3091 99 -55.4477 100 -54.5442 101 -54.4295 102 -55.8731 103 -54.3146 104 -54.5227 105 -55.4631 106 -53.7893 107 -53.8543 108 -53.6421 109 -53.9717 110 -54.0495 111 -70.2717 112 -70.6442 113 -70.9007 114 -70.8714 115 -70.7001 116 -70.5793 117 -70.6044 118 -70.6977 119 -71.2127 120 -70.8114 121 -77.2836 122 -75.8442 123 -75.8197 124 -75.9659 125 -76.0237 126 -76.8749 127 -76.1001 128 -76.1824 129 -76.1378 130 -76.1451 131 -77.2993 132 -76.0996 133 -75.9436 134 -75.5377 135 -75.7768 136 -77.1978 137 -75.8607 138 -76.0182 139 -76.0131 140 -75.8786 141 -77.1407 142 -76.7154 143 -76.4674 144 -76.0747 145 -75.9998 146 -37.9663 147 -38.1355 148 -37.6443 149 -37.6526 150 -37.7784 151 -37.7934 152 -37.4831 153 -37.5279 154 -37.7685 155 -37.6698 156 -38.4070 157 -38.2186 158 -37.2798 159 -37.4096 160 -36.9904 161 -37.2977 162 -37.3405 163 -37.4374 164 -37.5815 165 -37.4519 166 -38.3042 167 -38.1358 168 -37.2333 169 -37.7246 170 -37.4135 171 -37.4456 172 -37.6360 173 -37.7274 174 -38.0311 175 -37.8591 176 -38.1872 177 -38.2659 178 -37.2784 179 -37.6867 180 -37.3847 181 -37.2065 182 -37.9048 183 -38.1258 184 -38.2025 185 -37.7588 186 -38.3408 187 -38.3756 188 -37.7047 189 -37.7477 190 -37.6020 191 -37.8186 192 -36.8829 193 -37.0566 194 -37.3128 195 -37.5770 196 -39.8387 197 -36.7918 E-fermi : -0.3924 XC(G=0): -7.3453 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0063 2.00000 2 -22.6857 2.00000 3 -22.6810 2.00000 4 -22.6198 2.00000 5 -22.6108 2.00000 6 -22.5684 2.00000 7 -22.5653 2.00000 8 -22.5416 2.00000 9 -22.4844 2.00000 10 -22.4482 2.00000 11 -22.4191 2.00000 12 -22.3979 2.00000 13 -22.3502 2.00000 14 -22.2978 2.00000 15 -22.2283 2.00000 16 -22.0949 2.00000 17 -22.0774 2.00000 18 -21.9851 2.00000 19 -21.9340 2.00000 20 -21.9153 2.00000 21 -21.8788 2.00000 22 -21.8630 2.00000 23 -21.7994 2.00000 24 -21.7443 2.00000 25 -21.5169 2.00000 26 -20.2955 2.00000 27 -19.9490 2.00000 28 -19.8852 2.00000 29 -19.8836 2.00000 30 -19.7765 2.00000 31 -19.7529 2.00000 32 -19.7364 2.00000 33 -19.6955 2.00000 34 -19.6524 2.00000 35 -19.3863 2.00000 36 -18.1763 2.00000 37 -18.0993 2.00000 38 -17.9798 2.00000 39 -17.9319 2.00000 40 -17.7649 2.00000 41 -17.2932 2.00000 42 -17.1373 2.00000 43 -17.1200 2.00000 44 -16.9799 2.00000 45 -16.9116 2.00000 46 -16.8535 2.00000 47 -16.7687 2.00000 48 -16.6910 2.00000 49 -16.5941 2.00000 50 -16.4024 2.00000 51 -16.0296 2.00000 52 -15.9569 2.00000 53 -15.8612 2.00000 54 -15.7570 2.00000 55 -15.6346 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10.31933 13.33646 10.33520 0.000880 0.000983 -0.005461 2.32905 3.63605 10.98652 0.009583 -0.003015 0.009559 1.20797 0.97547 10.89330 0.007738 -0.002358 0.000183 4.68245 4.41857 5.11300 -0.000377 0.003431 0.000271 8.16531 7.42746 4.89860 -0.000985 0.005983 -0.005518 2.00437 8.06116 9.18360 -0.001695 -0.004286 0.000445 5.89295 10.59653 9.37702 0.005949 -0.002088 -0.002620 6.25734 1.46519 3.14899 -0.004219 0.018239 0.002077 10.54105 5.67540 9.07644 0.003428 -0.010149 0.002394 13.01320 4.87357 5.25062 -0.002211 0.000364 0.003447 8.77725 10.87870 6.98096 -0.002303 -0.001003 -0.004889 10.22342 9.66514 2.75997 -0.004995 0.004853 0.001402 1.37338 9.89356 11.98430 0.002420 -0.001256 0.000065 1.03866 5.27790 0.53431 -0.001623 -0.001951 0.002480 5.22757 10.37954 2.44755 0.002961 0.000213 0.000909 5.40491 11.64045 4.58229 0.004962 0.004242 -0.003316 2.20129 9.27669 6.23045 -0.003055 0.000670 -0.006009 2.03443 8.00459 4.09895 -0.004512 -0.001827 -0.003557 6.51573 11.59306 6.75131 0.000224 0.002694 0.001798 7.53721 0.10531 7.78232 0.004024 -0.000498 0.000489 3.62840 1.74236 8.57229 0.001006 -0.005783 -0.001016 2.59934 13.17304 7.54682 -0.002993 0.001146 0.003038 5.45203 6.23548 9.66968 0.000522 -0.001676 -0.001518 8.89654 3.30746 11.98425 0.002389 0.001263 0.005127 10.26253 7.74107 0.79753 0.003403 0.002410 0.003025 12.01581 9.46518 0.90193 0.003628 0.004164 -0.000324 10.25914 11.47637 11.06256 0.008451 0.002572 -0.004032 8.51724 9.73980 10.92381 0.002207 0.001935 -0.008454 1.29124 11.83752 0.15558 0.014386 0.002760 0.000157 1.83089 12.52806 2.48423 0.008745 -0.002847 0.000616 11.09028 13.08646 3.25627 -0.001086 0.002345 0.002195 10.55460 12.30218 0.97496 -0.007809 0.002318 -0.001892 1.48874 1.79833 7.66045 0.002778 -0.002147 -0.003293 10.89715 12.24066 7.72903 -0.009954 -0.002698 0.000832 9.78381 1.12849 11.96923 0.002254 -0.001827 0.004032 9.13782 1.91378 0.67048 -0.009233 -0.008681 -0.003611 13.26267 2.67123 1.61812 0.000873 -0.001104 -0.006319 0.46533 1.83602 12.93158 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1.43473 5.02785 -0.000864 0.005187 0.003054 9.28642 12.98946 5.77758 0.002204 0.001006 0.004020 4.07482 2.74799 3.08442 0.002447 0.000688 0.012083 2.84479 3.46994 1.03307 -0.008440 0.002234 0.009995 5.80025 1.49325 12.12751 -0.005590 -0.000080 0.007237 7.04924 0.84184 0.60671 0.012475 -0.006230 -0.003711 11.31622 6.59034 10.41729 -0.001389 -0.002013 0.004489 3.69392 2.83927 12.31913 -0.011731 0.000525 0.006077 ----------------------------------------------------------------------------------- total drift: 0.005049 0.004432 0.048415 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6453231604 eV energy without entropy= -1428.6921810294 energy(sigma->0) = -1428.66094245 d Force = 0.8082201E-04[ 0.750E-04, 0.866E-04] d Energy = 0.8921071E-04-0.839E-05 d Force =-0.6494812E-01[-0.649E-01,-0.650E-01] d Ewald =-0.6494815E-01 0.336E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 139( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3711889E-04 (-0.7343580E-02) number of electron 692.0000015 magnetization augmentation part 29.5136778 magnetization free energy = -0.142864528808E+04 energy without entropy= -0.142869219090E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 139( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1208666E-03 (-0.1550597E-03) number of electron 692.0000015 magnetization augmentation part 29.5137881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9919 0.9919 free energy = -0.142864540895E+04 energy without entropy= -0.142869235288E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 139( 3) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8707000E-05 (-0.3794586E-05) number of electron 692.0000015 magnetization augmentation part 29.5137881 magnetization free energy = -0.142864540024E+04 energy without entropy= -0.142869236339E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1546 2 -55.2524 3 -55.2704 4 -57.1743 5 -55.1181 6 -55.3256 7 -55.3382 8 -55.2222 9 -57.2639 10 -57.2886 11 -55.3815 12 -54.4612 13 -54.3429 14 -55.8928 15 -54.3959 16 -54.5130 17 -55.6932 18 -54.2704 19 -54.3713 20 -55.4059 21 -54.4270 22 -54.2629 23 -57.4243 24 -55.5327 25 -55.5271 26 -57.4641 27 -55.4308 28 -55.5363 29 -55.5058 30 -55.3525 31 -57.4016 32 -57.4423 33 -55.3130 34 -54.1268 35 -54.0762 36 -55.4450 37 -53.8947 38 -54.1502 39 -55.5808 40 -54.1501 41 -54.3236 42 -55.2675 43 -54.2809 44 -54.1372 45 -57.3232 46 -55.3511 47 -55.4261 48 -57.3082 49 -55.2916 50 -55.4998 51 -55.2744 52 -55.2190 53 -56.9592 54 -57.5139 55 -55.3770 56 -54.2051 57 -54.2957 58 -55.7060 59 -54.1789 60 -54.2778 61 -55.9834 62 -54.3926 63 -54.5624 64 -55.4050 65 -54.6646 66 -54.5070 67 -57.2298 68 -55.3977 69 -55.3938 70 -57.2838 71 -55.2402 72 -55.3409 73 -55.3903 74 -55.3188 75 -57.3288 76 -57.1686 77 -55.3169 78 -54.1843 79 -54.2389 80 -55.7600 81 -54.1470 82 -54.1952 83 -56.4775 84 -55.0642 85 -55.0468 86 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-136.00705 2265.08515 1193.70973 Hartree 6003.92226 9678.95697 6631.23752 -283.57641 1159.41708 250.51317 E(xc) -2772.96114 -2774.68662 -2771.81810 1.10589 5.78443 5.03904 Local -10784.65482-18490.23259-12535.18619 448.75687 -3352.89727 -1361.17130 n-local -1259.61949 -1258.84304 -1258.74326 -8.37152 0.31127 -5.39354 augment 137.11067 139.34841 140.82700 -0.39584 2.26175 0.14773 Kinetic 11616.55880 11707.38922 11655.07941 -19.62921 -81.39135 -78.12870 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.5391761 -15.6087372 -18.2697992 1.8827366 -1.4289338 4.7161258 in kB -12.7431408 -10.1797709 -11.9152733 1.2278910 -0.9319279 3.0757825 external PRESSURE = -11.6127283 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal 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12.31972 -0.014841 0.002267 0.000100 ----------------------------------------------------------------------------------- total drift: 0.001850 0.000633 0.046086 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6454002405 eV energy without entropy= -1428.6923633950 energy(sigma->0) = -1428.66105463 d Force = 0.7954983E-04[ 0.909E-05, 0.150E-03] d Energy = 0.7708016E-04 0.247E-05 d Force =-0.1297282E+00[-0.130E+00,-0.130E+00] d Ewald =-0.1297274E+00-0.767E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 140( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1286619E-03 (-0.1622322E-01) number of electron 692.0000015 magnetization augmentation part 29.5132544 magnetization free energy = -0.142864553761E+04 energy without entropy= -0.142869255840E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 140( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2505271E-03 (-0.3243205E-03) number of electron 692.0000015 magnetization augmentation part 29.5133363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9960 0.9960 free energy = -0.142864578814E+04 energy without entropy= -0.142869281512E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 140( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1800700E-04 (-0.8218402E-05) number of electron 692.0000015 magnetization augmentation part 29.5132992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4946 0.9686 2.0207 free energy = -0.142864577013E+04 energy without entropy= -0.142869283893E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 140( 4) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.6867194E-06 (-0.4029052E-05) number of electron 692.0000015 magnetization augmentation part 29.5132992 magnetization free energy = -0.142864577082E+04 energy without entropy= -0.142869279375E+04 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3856.88679 85.52878 -2773.46454 -135.88353 2265.03825 1194.65393 Hartree 6003.22288 9678.25894 6632.41020 -283.50184 1159.29440 251.10157 E(xc) -2772.95739 -2774.68349 -2771.80776 1.10669 5.78484 5.04025 Local -10782.87020-18488.46458-12538.28692 448.55163 -3352.67825 -1362.65305 n-local -1259.59337 -1258.81818 -1258.74323 -8.36106 0.31447 -5.39024 augment 137.10868 139.34699 140.82296 -0.39623 2.26012 0.14514 Kinetic 11616.52668 11707.40829 11654.95911 -19.66556 -81.41428 -78.18817 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.6351340 -15.6088571 -18.2957937 1.8501043 -1.4004496 4.7094442 in kB -12.8057230 -10.1798491 -11.9322265 1.2066087 -0.9133510 3.0714248 external PRESSURE = -11.6392662 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.511E+02 -.121E+02 -.781E+02 0.546E+02 0.133E+02 0.804E+02 -.347E+01 -.116E+01 -.230E+01 -.853E-04 -.181E-02 0.225E-03 -.582E+02 0.724E+02 -.963E+02 0.586E+02 -.730E+02 0.969E+02 -.479E+00 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-0.001390 9.76032 3.40112 3.02969 -0.012979 0.004644 0.007451 8.79786 4.03471 2.23621 -0.013152 0.007504 -0.001526 7.73095 4.70852 2.83772 -0.014948 0.011014 -0.009021 7.61364 4.75340 4.22522 0.013679 -0.003568 -0.002004 8.57247 4.10355 5.01563 -0.009557 0.007523 0.003403 9.63404 3.42773 4.42711 -0.018480 0.006873 0.005175 5.37954 5.36798 5.40168 -0.001679 0.004110 -0.000735 5.10275 6.50546 6.35337 0.003670 0.008557 -0.006886 6.21086 7.36112 6.34519 0.004758 -0.008039 -0.009128 7.15968 6.87299 5.32169 0.000671 0.010329 0.006742 6.35583 8.44106 7.21231 -0.003636 0.003487 0.005729 5.28702 8.64598 8.07295 -0.001354 -0.003042 -0.004193 4.13579 7.85560 8.03672 0.000838 0.010513 0.004789 4.01154 6.75365 7.18739 0.001757 -0.011431 -0.006546 3.13695 8.46996 8.95844 -0.001562 0.007503 0.006454 5.08736 9.74543 9.04656 -0.009278 -0.000843 0.001615 3.02906 10.75824 10.03794 -0.000039 -0.001787 -0.002228 1.66459 10.91493 9.76934 0.011263 -0.007670 0.002695 0.99812 12.08319 10.12934 -0.009375 -0.000724 -0.001854 1.70518 13.15794 10.67590 -0.001308 0.000401 -0.002135 3.03540 12.95821 11.05845 0.003305 -0.002988 0.001503 3.69061 11.76234 10.76649 -0.007795 -0.012041 -0.007985 1.52993 3.59010 10.04428 -0.004756 0.008397 -0.026400 0.11886 3.05104 10.24164 -0.006235 -0.002646 -0.019687 12.58046 3.59294 9.27509 0.007289 0.002725 -0.002647 12.96511 4.29360 8.18251 0.003532 -0.005419 -0.000574 0.89945 4.49270 7.86946 0.002787 0.002902 -0.010051 1.87145 4.12730 8.73558 -0.002896 -0.000468 0.005050 11.08286 5.87270 7.99034 -0.000095 0.000262 -0.010967 10.86762 6.99272 7.06903 -0.002898 0.002588 0.000215 11.50035 6.69813 5.85237 -0.004782 -0.008162 0.007620 12.28097 5.44900 6.03672 -0.021630 0.017667 0.000005 11.36919 7.51768 4.73420 -0.000129 0.002207 -0.002004 10.61676 8.66806 4.94862 -0.005723 -0.001613 -0.008026 10.10152 9.00712 6.20161 -0.002018 0.003629 -0.016332 10.18593 8.17740 7.30713 0.005152 -0.014415 0.006659 9.32646 10.25619 6.07518 -0.006185 -0.000585 0.010316 10.08268 9.64973 3.96815 0.001016 -0.000682 -0.004085 8.61163 11.68734 4.18907 0.000250 -0.007491 -0.006687 7.82536 11.58074 3.03810 -0.000341 -0.008788 -0.008270 7.04839 12.65913 2.61410 0.005762 0.001889 0.007098 7.06081 0.37895 3.35525 0.004916 -0.005840 -0.002923 7.88853 0.49646 4.47777 0.010343 0.007570 0.008985 8.66463 12.89939 4.88975 0.009290 -0.003330 0.008874 5.60676 1.73685 1.95833 0.006349 -0.002261 0.028857 4.42948 2.47886 2.08916 0.002600 -0.001683 -0.001002 3.75488 2.87596 0.93809 -0.006669 0.001411 -0.004750 4.23565 2.52784 13.21025 0.001355 0.001784 0.010752 5.41230 1.78689 13.10434 0.006591 -0.011206 -0.009347 6.11827 1.39781 0.70410 -0.001065 -0.007752 -0.001359 12.09199 6.84969 11.03614 0.004323 -0.000143 0.000357 3.38261 8.51853 1.88133 -0.012515 -0.011487 -0.007022 6.20275 2.16128 8.91092 0.003221 0.001645 0.007045 8.44104 7.47437 12.39012 -0.002960 0.006658 -0.002524 13.38877 13.01468 4.43083 0.008305 0.014544 0.003686 12.26068 1.05865 10.93538 -0.002678 -0.002319 -0.003928 6.68916 5.62623 4.89055 0.000839 -0.009661 -0.002214 3.73468 9.64000 9.49366 -0.009460 -0.006396 -0.000548 12.04097 5.03001 7.39004 -0.005344 -0.008387 0.007529 9.29579 10.56409 4.71147 0.002116 -0.002792 0.007634 3.80275 11.12854 6.75947 -0.008049 -0.006264 -0.000962 12.21164 4.84050 12.20642 -0.000785 -0.000422 0.000118 12.55446 8.94779 10.14731 0.001873 0.004220 -0.003463 3.06441 6.28094 2.52128 0.000981 -0.000965 0.000329 3.34288 10.49470 0.61123 -0.001691 -0.006026 -0.001215 12.31426 11.48156 12.73111 0.015844 0.018026 0.000558 7.70157 1.04319 10.33451 -0.006420 0.012053 -0.003496 4.86531 3.84672 7.99308 0.001847 0.002182 0.000496 9.76752 5.77390 13.34812 0.003647 0.001908 -0.001479 6.56530 8.46827 11.36846 0.005026 -0.000106 -0.002368 10.90897 2.79385 2.57578 0.030545 -0.017261 -0.005204 11.92372 11.29860 5.06776 -0.002540 -0.000856 0.008149 1.52936 1.24632 4.63290 -0.001255 -0.004940 -0.001146 10.31856 13.33718 10.33455 0.004676 -0.001227 -0.007648 2.33002 3.63499 10.98491 0.009546 -0.001397 0.013207 1.20796 0.97476 10.89357 -0.006627 0.006285 -0.004845 4.68170 4.41869 5.11189 -0.002166 -0.003024 0.000659 8.16482 7.42743 4.89790 -0.007110 0.002479 0.002322 2.00369 8.06067 9.18387 0.008898 -0.002214 -0.003674 5.89229 10.59614 9.37678 0.006000 -0.006212 -0.005059 6.25879 1.46573 3.14899 -0.014801 0.021531 -0.007421 10.54107 5.67509 9.07677 0.006700 -0.006046 -0.003391 13.01234 4.87306 5.25067 0.001218 -0.002340 0.002173 8.77699 10.87862 6.98133 0.004707 -0.006620 -0.014478 10.22325 9.66496 2.76005 -0.000719 0.001118 0.002919 1.37375 9.89312 11.98435 0.002233 -0.001072 0.000244 1.03835 5.27803 0.53525 0.000743 -0.003363 0.005649 5.22769 10.37948 2.44801 0.005384 0.001525 -0.001057 5.40519 11.64089 4.58289 0.003449 0.002295 -0.006079 2.20095 9.27765 6.23053 -0.003498 0.001256 -0.005406 2.03389 8.00553 4.09888 -0.003332 -0.000083 -0.001304 6.51594 11.59357 6.75181 0.001349 0.000951 0.001456 7.53764 0.10594 7.78273 0.000660 -0.001441 0.000278 3.62893 1.74293 8.57278 -0.003829 -0.003795 0.000215 2.59971 13.17368 7.54741 -0.005862 -0.001974 0.002447 5.45321 6.23626 9.66864 -0.001240 -0.000716 -0.002187 8.89589 3.30800 11.98559 0.001254 0.005489 0.005948 10.26257 7.74240 0.79781 0.002870 0.001674 0.002686 12.01610 9.46620 0.90241 0.000544 0.002518 -0.003327 10.26101 11.47632 11.06125 0.009946 0.000054 -0.001056 8.51898 9.73994 10.92251 0.005529 0.003109 -0.006052 1.29215 11.83759 0.15554 0.017404 0.002286 -0.002243 1.83141 12.52783 2.48504 0.006122 -0.003479 -0.003284 11.09070 13.08654 3.25562 -0.000140 0.002132 0.002554 10.55554 12.30263 0.97385 -0.005694 0.003103 0.000536 1.48876 1.79756 7.66042 0.011230 0.003384 -0.002932 10.89644 12.24124 7.72881 -0.005591 -0.000900 0.000835 9.78361 1.12831 11.96909 0.002260 -0.001559 0.003683 9.13748 1.91340 0.67060 -0.013085 -0.009361 -0.004475 13.26211 2.67103 1.61793 0.004601 0.000149 -0.001614 0.46493 1.83539 12.93121 0.008466 0.000016 0.003672 8.91578 4.07049 1.15673 0.000799 -0.000061 0.000531 7.00245 5.23424 2.21845 0.002339 -0.000279 -0.000140 8.49189 4.15364 6.10404 0.005242 -0.003967 -0.003089 10.39399 2.93370 5.03366 0.011796 -0.008031 0.000882 7.22964 9.09206 7.22136 -0.001823 0.002148 -0.000429 3.11906 6.13194 7.17323 -0.004064 0.001707 -0.001843 1.08835 10.11515 9.31080 0.000817 0.007956 0.001129 13.39898 12.11123 9.97141 -0.003207 0.000074 -0.002156 3.56654 0.28776 11.57391 0.003941 0.004116 0.008482 4.73136 11.64060 11.05291 0.006459 -0.000653 0.006964 13.29037 3.36039 11.25813 -0.001558 0.002447 0.013606 11.52619 3.44499 9.50426 -0.002847 0.001086 0.005223 1.15783 4.96601 6.92166 -0.002357 -0.006700 0.006614 2.92317 4.32361 8.52960 0.008910 -0.006533 -0.006179 11.79453 7.26030 3.76384 -0.003337 0.000091 -0.009683 9.74232 8.42985 8.27037 -0.003915 -0.005357 0.008672 7.79748 10.64066 2.48796 -0.000236 -0.003062 -0.001234 6.40106 12.54644 1.74633 -0.006488 0.003202 -0.007919 7.88057 1.43495 5.02816 -0.002049 0.002761 0.000357 9.28683 12.98945 5.77775 -0.001079 0.001110 0.000407 4.07642 2.74852 3.08546 0.003836 -0.000053 0.005482 2.84486 3.47019 1.03462 -0.007501 0.001008 0.009254 5.79853 1.49264 12.12805 -0.003929 -0.002079 0.003446 7.04918 0.84124 0.60649 0.006445 -0.002280 -0.004266 11.31630 6.58962 10.41783 0.000465 -0.001624 0.004818 3.69248 2.83828 12.32058 -0.016033 0.003489 -0.005239 ----------------------------------------------------------------------------------- total drift: 0.007015 0.003901 0.062456 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6457708163 eV energy without entropy= -1428.6927937450 energy(sigma->0) = -1428.66144513 d Force = 0.3464066E-03[ 0.214E-03, 0.479E-03] d Energy = 0.3705758E-03-0.242E-04 d Force = 0.2767165E+00[ 0.277E+00, 0.276E+00] d Ewald = 0.2767161E+00 0.465E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000371 1 .order -0.000346 -0.000479 -0.000214 (g-gl).g = 0.250E-02 g.g = 0.214E-02 gl.gl = 0.219E-02 g(Force) = 0.214E-02 g(Stress)= 0.000E+00 ortho = 0.533E-04 gamma = 1.14302 trial = 0.21736 opt step = 0.39358 (harmonic = 0.39358) maximal distance =0.00220497 next E = -1428.645834 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 141( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1952724E-04 (-0.1077589E-01) number of electron 692.0000015 magnetization augmentation part 29.5128968 magnetization free energy = -0.142864575060E+04 energy without entropy= -0.142869287174E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 141( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1756920E-03 (-0.2224394E-03) number of electron 692.0000015 magnetization augmentation part 29.5129813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9582 0.9582 free energy = -0.142864592629E+04 energy without entropy= -0.142869302125E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 141( 3) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.1212775E-04 (-0.5326700E-05) number of electron 692.0000015 magnetization augmentation part 29.5129527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 0.9475 1.9922 free energy = -0.142864591417E+04 energy without entropy= -0.142869305171E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 141( 4) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.2408997E-06 (-0.2886590E-05) number of electron 692.0000015 magnetization augmentation part 29.5129527 magnetization free energy = -0.142864591441E+04 energy without entropy= -0.142869300746E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1541 2 -55.2529 3 -55.2717 4 -57.1761 5 -55.1189 6 -55.3259 7 -55.3389 8 -55.2225 9 -57.2635 10 -57.2881 11 -55.3790 12 -54.4590 13 -54.3406 14 -55.8915 15 -54.3936 16 -54.5113 17 -55.6929 18 -54.2703 19 -54.3712 20 -55.4056 21 -54.4263 22 -54.2630 23 -57.4251 24 -55.5324 25 -55.5270 26 -57.4643 27 -55.4307 28 -55.5363 29 -55.5055 30 -55.3524 31 -57.4007 32 -57.4415 33 -55.3139 34 -54.1277 35 -54.0776 36 -55.4464 37 -53.8961 38 -54.1516 39 -55.5824 40 -54.1505 41 -54.3240 42 -55.2684 43 -54.2817 44 -54.1385 45 -57.3242 46 -55.3518 47 -55.4262 48 -57.3087 49 -55.2911 50 -55.5002 51 -55.2744 52 -55.2195 53 -56.9604 54 -57.5150 55 -55.3783 56 -54.2057 57 -54.2966 58 -55.7076 59 -54.1800 60 -54.2791 61 -55.9841 62 -54.3915 63 -54.5615 64 -55.4036 65 -54.6640 66 -54.5064 67 -57.2287 68 -55.3975 69 -55.3942 70 -57.2838 71 -55.2409 72 -55.3413 73 -55.3910 74 -55.3182 75 -57.3281 76 -57.1681 77 -55.3164 78 -54.1836 79 -54.2384 80 -55.7592 81 -54.1461 82 -54.1948 83 -56.4772 84 -55.0660 85 -55.0479 86 -56.0701 87 -55.2007 88 -54.6437 89 -57.8963 90 -55.6201 91 -55.6243 92 -57.7411 93 -55.4294 94 -55.4602 95 -55.4395 96 -55.4193 97 -57.3608 98 -57.3091 99 -55.4466 100 -54.5431 101 -54.4276 102 -55.8714 103 -54.3135 104 -54.5224 105 -55.4614 106 -53.7892 107 -53.8549 108 -53.6414 109 -53.9715 110 -54.0502 111 -70.2729 112 -70.6431 113 -70.8992 114 -70.8722 115 -70.6997 116 -70.5807 117 -70.6032 118 -70.6952 119 -71.2159 120 -70.8083 121 -77.2836 122 -75.8414 123 -75.8218 124 -75.9655 125 -76.0223 126 -76.8771 127 -76.1019 128 -76.1831 129 -76.1368 130 -76.1445 131 -77.3051 132 -76.1004 133 -75.9444 134 -75.5390 135 -75.7759 136 -77.1975 137 -75.8602 138 -76.0183 139 -76.0108 140 -75.8770 141 -77.1376 142 -76.7153 143 -76.4657 144 -76.0746 145 -76.0015 146 -37.9678 147 -38.1368 148 -37.6425 149 -37.6495 150 -37.7762 151 -37.7906 152 -37.4837 153 -37.5269 154 -37.7699 155 -37.6706 156 -38.4082 157 -38.2175 158 -37.2797 159 -37.4088 160 -36.9907 161 -37.2970 162 -37.3417 163 -37.4362 164 -37.5822 165 -37.4519 166 -38.3081 167 -38.1361 168 -37.2338 169 -37.7273 170 -37.4172 171 -37.4468 172 -37.6394 173 -37.7218 174 -38.0282 175 -37.8635 176 -38.1861 177 -38.2670 178 -37.2786 179 -37.6882 180 -37.3870 181 -37.2082 182 -37.9115 183 -38.1209 184 -38.1952 185 -37.7616 186 -38.3423 187 -38.3760 188 -37.7044 189 -37.7507 190 -37.6010 191 -37.8164 192 -36.8788 193 -37.0572 194 -37.3143 195 -37.5757 196 -39.8393 197 -36.7957 E-fermi : -0.3930 XC(G=0): -7.3453 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0059 2.00000 2 -22.6843 2.00000 3 -22.6822 2.00000 4 -22.6211 2.00000 5 -22.6199 2.00000 6 -22.5698 2.00000 7 -22.5631 2.00000 8 -22.5403 2.00000 9 -22.4817 2.00000 10 -22.4476 2.00000 11 -22.4175 2.00000 12 -22.3968 2.00000 13 -22.3459 2.00000 14 -22.3015 2.00000 15 -22.2264 2.00000 16 -22.0969 2.00000 17 -22.0777 2.00000 18 -21.9854 2.00000 19 -21.9337 2.00000 20 -21.9134 2.00000 21 -21.8747 2.00000 22 -21.8632 2.00000 23 -21.8006 2.00000 24 -21.7418 2.00000 25 -21.5132 2.00000 26 -20.2986 2.00000 27 -19.9479 2.00000 28 -19.8865 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----------------------------------------------------------------------------------- total drift: 0.004519 0.002383 0.065213 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6459144075 eV energy without entropy= -1428.6930074637 energy(sigma->0) = -1428.66161209 d Force = 0.1088993E-03[ 0.441E-04, 0.174E-03] d Energy = 0.1435912E-03-0.347E-04 d Force = 0.2252784E+00[ 0.226E+00, 0.225E+00] d Ewald = 0.2252780E+00 0.412E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 142( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2473558E-03 (-0.6175770E-02) number of electron 692.0000014 magnetization augmentation part 29.5127592 magnetization free energy = -0.142864616152E+04 energy without entropy= -0.142869315272E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 142( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1069215E-03 (-0.1369467E-03) number of electron 692.0000014 magnetization augmentation part 29.5129228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9516 0.9516 free energy = -0.142864626844E+04 energy without entropy= -0.142869327807E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 142( 3) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.9109332E-05 (-0.3616799E-05) number of electron 692.0000014 magnetization augmentation part 29.5129228 magnetization free energy = -0.142864625933E+04 energy without entropy= -0.142869323602E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1544 2 -55.2526 3 -55.2712 4 -57.1749 5 -55.1187 6 -55.3254 7 -55.3383 8 -55.2225 9 -57.2633 10 -57.2887 11 -55.3792 12 -54.4592 13 -54.3409 14 -55.8919 15 -54.3936 16 -54.5112 17 -55.6931 18 -54.2708 19 -54.3716 20 -55.4059 21 -54.4267 22 -54.2633 23 -57.4250 24 -55.5326 25 -55.5271 26 -57.4643 27 -55.4309 28 -55.5368 29 -55.5056 30 -55.3525 31 -57.4004 32 -57.4413 33 -55.3133 34 -54.1275 35 -54.0775 36 -55.4455 37 -53.8963 38 -54.1513 39 -55.5810 40 -54.1496 41 -54.3234 42 -55.2671 43 -54.2807 44 -54.1369 45 -57.3244 46 -55.3512 47 -55.4256 48 -57.3086 49 -55.2911 50 -55.4998 51 -55.2739 52 -55.2195 53 -56.9601 54 -57.5147 55 -55.3773 56 -54.2050 57 -54.2961 58 -55.7067 59 -54.1786 60 -54.2782 61 -55.9834 62 -54.3927 63 -54.5621 64 -55.4045 65 -54.6639 66 -54.5072 67 -57.2284 68 -55.3978 69 -55.3941 70 -57.2838 71 -55.2405 72 -55.3407 73 -55.3907 74 -55.3188 75 -57.3285 76 -57.1679 77 -55.3171 78 -54.1844 79 -54.2394 80 -55.7602 81 -54.1468 82 -54.1954 83 -56.4762 84 -55.0656 85 -55.0477 86 -56.0701 87 -55.2012 88 -54.6446 89 -57.8960 90 -55.6206 91 -55.6247 92 -57.7407 93 -55.4300 94 -55.4604 95 -55.4403 96 -55.4200 97 -57.3617 98 -57.3090 99 -55.4472 100 -54.5436 101 -54.4287 102 -55.8722 103 -54.3149 104 -54.5228 105 -55.4620 106 -53.7885 107 -53.8545 108 -53.6413 109 -53.9709 110 -54.0500 111 -70.2728 112 -70.6438 113 -70.8994 114 -70.8704 115 -70.7007 116 -70.5805 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Kinetic 11616.49628 11707.38329 11654.82974 -19.70907 -81.40100 -78.28650 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.7504823 -15.5741679 -18.3292859 1.8458563 -1.3785119 4.6768816 in kB -12.8809514 -10.1572254 -11.9540696 1.2038382 -0.8990436 3.0501880 external PRESSURE = -11.6640821 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) 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0.646E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.62828 5.96555 11.96249 0.004567 -0.001135 0.009248 0.31268 6.67568 12.56916 0.000584 -0.000540 0.003659 0.40494 7.94339 11.97659 -0.002446 0.007375 -0.003682 12.80081 8.04729 10.93804 -0.004422 -0.003967 -0.003478 1.32678 8.89149 12.40704 -0.002224 -0.005774 -0.000594 2.12855 8.48977 13.46953 0.002292 -0.000149 0.001580 2.04317 7.21578 0.51142 0.002622 -0.006081 0.002812 1.14044 6.25723 0.06755 -0.007244 -0.004203 -0.004864 2.87817 7.20049 1.73922 0.000148 0.001994 0.002759 3.02092 9.32774 0.76898 0.000672 -0.006765 0.001024 3.64056 9.10818 3.14973 0.001279 0.001321 0.002620 4.58796 10.12048 3.28899 0.002657 0.004612 0.001172 4.68361 10.83248 4.48607 -0.002377 0.001061 0.004660 3.82609 10.50950 5.53587 -0.001493 -0.000849 -0.005991 2.87952 9.48549 5.40277 0.000867 -0.001206 -0.000829 2.78620 8.78585 4.21389 0.000925 0.002411 0.001207 4.48541 12.30051 7.06479 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-0.002400 10.89577 12.24171 7.72865 -0.002363 0.001226 0.001502 9.78349 1.12813 11.96905 -0.002293 -0.003221 0.000167 9.13696 1.91293 0.67061 -0.010168 -0.009305 -0.005486 13.26175 2.67088 1.61775 0.001941 -0.001291 -0.002724 0.46475 1.83490 12.93098 0.003362 0.001873 0.006616 8.91539 4.07040 1.15649 0.001031 0.000601 -0.005096 7.00189 5.23410 2.21789 -0.001432 0.002481 -0.002323 8.49150 4.15385 6.10344 0.004365 -0.003102 0.000823 10.39390 2.93400 5.03348 0.006555 -0.004439 -0.002316 7.22895 9.09209 7.22085 -0.003416 -0.000429 -0.000438 3.11836 6.13193 7.17238 -0.006701 -0.001289 -0.001564 1.08804 10.11484 9.31073 -0.000371 0.005742 0.000495 13.39846 12.11085 9.97113 -0.006953 0.001257 -0.002210 3.56617 0.28719 11.57426 0.003181 0.004393 0.008334 4.73103 11.63993 11.05323 0.001205 -0.000193 0.005598 13.29090 3.36050 11.25814 0.000091 0.000773 0.008184 11.52619 3.44548 9.50461 0.005435 0.002826 0.002521 1.15747 4.96497 6.92085 -0.000570 -0.005186 0.002192 2.92351 4.32202 8.52791 0.003302 -0.007271 -0.004194 11.79373 7.25989 3.76373 -0.004217 0.001520 -0.008266 9.74236 8.42926 8.27078 -0.001992 -0.006981 0.007512 7.79737 10.64090 2.48797 -0.000254 -0.007791 -0.003401 6.40129 12.54690 1.74639 -0.004135 0.002957 -0.004162 7.88101 1.43518 5.02842 -0.002159 0.004047 0.000843 9.28713 12.98946 5.77789 0.001190 0.000564 0.003620 4.07778 2.74893 3.08636 0.004652 -0.000453 -0.001513 2.84479 3.47040 1.03603 -0.005566 -0.000734 0.007443 5.79709 1.49209 12.12852 0.000241 -0.006297 -0.006770 7.04922 0.84073 0.60624 0.000318 0.000950 -0.003875 11.31638 6.58901 10.41835 0.002695 -0.001026 0.005412 3.69104 2.83754 12.32163 -0.012013 0.001724 -0.002695 ----------------------------------------------------------------------------------- total drift: -0.001041 -0.004477 0.046590 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6462593346 eV energy without entropy= -1428.6932360186 energy(sigma->0) = -1428.66191823 d Force = 0.3393117E-03[ 0.238E-03, 0.441E-03] d Energy = 0.3449270E-03-0.562E-05 d Force =-0.8976262E-01[-0.900E-01,-0.895E-01] d Ewald =-0.8976358E-01 0.957E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000345 1 .order -0.000339 -0.000441 -0.000238 (g-gl).g = 0.995E-03 g.g = 0.163E-02 gl.gl = 0.214E-02 g(Force) = 0.163E-02 g(Stress)= 0.000E+00 ortho = 0.250E-03 gamma = 0.46493 trial = 0.25260 opt step = 0.54775 (harmonic = 0.54775) maximal distance =0.00163193 next E = -1428.646393 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 8.6 % volume of typ 2: 0.7 % volume of typ 3: 1.7 % volume of typ 4: 0.3 % total charge # of ion s p d tot ------------------------------------------ 1 0.697 1.454 0.093 2.244 2 0.700 1.506 0.037 2.244 3 0.699 1.497 0.037 2.233 4 0.696 1.442 0.092 2.230 5 0.698 1.491 0.033 2.222 6 0.699 1.507 0.038 2.244 7 0.699 1.507 0.037 2.243 8 0.696 1.490 0.033 2.219 9 0.698 1.443 0.091 2.231 10 0.698 1.441 0.090 2.230 11 0.682 1.489 0.047 2.218 12 0.696 1.494 0.033 2.223 13 0.692 1.509 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 1.513 0.033 2.246 23 0.698 1.444 0.091 2.233 24 0.700 1.505 0.038 2.242 25 0.700 1.511 0.038 2.249 26 0.698 1.451 0.092 2.241 27 0.696 1.492 0.033 2.221 28 0.700 1.508 0.038 2.246 29 0.701 1.511 0.038 2.250 30 0.697 1.491 0.033 2.221 31 0.698 1.448 0.091 2.236 32 0.696 1.444 0.091 2.231 33 0.682 1.481 0.046 2.209 34 0.697 1.502 0.033 2.231 35 0.697 1.509 0.033 2.238 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 2.223 39 0.689 1.451 0.055 2.195 40 0.694 1.500 0.031 2.225 41 0.694 1.488 0.032 2.215 42 0.682 1.485 0.046 2.212 43 0.699 1.500 0.033 2.232 44 0.698 1.512 0.033 2.243 45 0.700 1.454 0.092 2.246 46 0.701 1.519 0.039 2.259 47 0.698 1.498 0.037 2.233 48 0.695 1.434 0.090 2.219 49 0.695 1.492 0.033 2.220 50 0.698 1.494 0.037 2.229 51 0.703 1.518 0.039 2.260 52 0.697 1.496 0.033 2.225 53 0.696 1.458 0.092 2.246 54 0.657 1.365 0.059 2.080 55 0.680 1.471 0.045 2.196 56 0.695 1.496 0.032 2.223 57 0.693 1.506 0.032 2.232 58 0.686 1.451 0.054 2.191 59 0.695 1.501 0.032 2.228 60 0.694 1.494 0.032 2.220 61 0.686 1.446 0.055 2.188 62 0.693 1.504 0.031 2.229 63 0.697 1.487 0.033 2.217 64 0.680 1.482 0.046 2.208 65 0.696 1.492 0.033 2.221 66 0.694 1.504 0.032 2.230 67 0.695 1.431 0.090 2.217 68 0.697 1.492 0.036 2.226 69 0.700 1.509 0.038 2.246 70 0.700 1.452 0.092 2.244 71 0.696 1.494 0.033 2.223 72 0.702 1.511 0.038 2.251 73 0.698 1.504 0.037 2.239 74 0.695 1.483 0.032 2.210 75 0.695 1.436 0.089 2.220 76 0.697 1.443 0.091 2.231 77 0.681 1.478 0.045 2.204 78 0.696 1.502 0.033 2.231 79 0.694 1.510 0.033 2.236 80 0.685 1.445 0.053 2.183 81 0.695 1.502 0.032 2.228 82 0.695 1.491 0.032 2.217 83 0.703 1.434 0.076 2.214 84 0.674 1.492 0.031 2.197 85 0.696 1.477 0.031 2.204 86 0.683 1.483 0.047 2.213 87 0.703 1.480 0.033 2.216 88 0.704 1.502 0.031 2.238 89 0.699 1.443 0.090 2.233 90 0.700 1.518 0.038 2.257 91 0.698 1.505 0.037 2.240 92 0.698 1.435 0.090 2.223 93 0.695 1.487 0.033 2.214 94 0.701 1.501 0.037 2.240 95 0.703 1.513 0.038 2.254 96 0.697 1.496 0.033 2.226 97 0.698 1.450 0.091 2.239 98 0.699 1.442 0.092 2.232 99 0.682 1.492 0.047 2.220 100 0.695 1.493 0.033 2.221 101 0.692 1.506 0.032 2.229 102 0.687 1.454 0.057 2.198 103 0.697 1.510 0.032 2.240 104 0.696 1.501 0.033 2.230 105 0.688 1.452 0.055 2.195 106 0.697 1.501 0.032 2.230 107 0.696 1.487 0.033 2.216 108 0.696 1.499 0.033 2.227 109 0.696 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 3.228 113 0.967 2.236 0.032 3.235 114 0.965 2.226 0.031 3.223 115 0.966 2.232 0.032 3.229 116 0.960 2.217 0.030 3.207 117 0.965 2.232 0.032 3.228 118 0.964 2.219 0.031 3.213 119 0.966 2.227 0.031 3.225 120 0.966 2.243 0.033 3.241 121 1.244 2.932 0.022 4.198 122 1.277 2.879 0.023 4.180 123 1.276 2.877 0.023 4.177 124 1.279 2.871 0.024 4.173 125 1.278 2.875 0.024 4.177 126 1.248 2.912 0.021 4.181 127 1.281 2.869 0.025 4.175 128 1.278 2.883 0.024 4.184 129 1.280 2.876 0.024 4.181 130 1.279 2.874 0.024 4.176 131 1.244 2.923 0.021 4.189 132 1.276 2.887 0.023 4.186 133 1.280 2.869 0.024 4.173 134 1.277 2.884 0.023 4.184 135 1.278 2.868 0.022 4.167 136 1.250 2.903 0.019 4.173 137 1.281 2.870 0.025 4.176 138 1.276 2.886 0.023 4.185 139 1.276 2.879 0.023 4.178 140 1.281 2.875 0.024 4.180 141 1.247 2.926 0.022 4.196 142 1.273 2.889 0.023 4.185 143 1.281 2.869 0.024 4.174 144 1.276 2.879 0.023 4.178 145 1.280 2.880 0.024 4.184 146 0.162 0.002 0.000 0.164 147 0.162 0.002 0.000 0.164 148 0.165 0.002 0.000 0.167 149 0.164 0.002 0.000 0.166 150 0.164 0.002 0.000 0.166 151 0.165 0.002 0.000 0.167 152 0.164 0.002 0.000 0.166 153 0.164 0.002 0.000 0.166 154 0.166 0.002 0.000 0.168 155 0.165 0.002 0.000 0.167 156 0.163 0.002 0.000 0.165 157 0.161 0.002 0.000 0.164 158 0.165 0.002 0.000 0.167 159 0.165 0.002 0.000 0.167 160 0.162 0.002 0.000 0.164 161 0.164 0.002 0.000 0.166 162 0.163 0.002 0.000 0.165 163 0.163 0.002 0.000 0.166 164 0.165 0.002 0.000 0.168 165 0.164 0.002 0.000 0.166 166 0.163 0.002 0.000 0.166 167 0.161 0.002 0.000 0.163 168 0.162 0.002 0.000 0.165 169 0.165 0.002 0.000 0.167 170 0.163 0.002 0.000 0.166 171 0.164 0.002 0.000 0.166 172 0.164 0.002 0.000 0.167 173 0.164 0.002 0.000 0.167 174 0.165 0.002 0.000 0.167 175 0.164 0.002 0.000 0.166 176 0.162 0.002 0.000 0.164 177 0.164 0.002 0.000 0.166 178 0.163 0.002 0.000 0.166 179 0.167 0.002 0.000 0.169 180 0.163 0.002 0.000 0.166 181 0.164 0.002 0.000 0.166 182 0.159 0.002 0.000 0.161 183 0.163 0.002 0.000 0.166 184 0.164 0.002 0.000 0.166 185 0.161 0.002 0.000 0.164 186 0.162 0.002 0.000 0.164 187 0.162 0.002 0.000 0.164 188 0.164 0.002 0.000 0.166 189 0.164 0.002 0.000 0.166 190 0.164 0.002 0.000 0.167 191 0.165 0.002 0.000 0.168 192 0.162 0.002 0.000 0.164 193 0.166 0.002 0.000 0.168 194 0.166 0.002 0.000 0.169 195 0.165 0.002 0.000 0.168 196 0.152 0.004 0.000 0.157 197 0.164 0.002 0.000 0.166 -------------------------------------------------- tot 126.35 257.77 6.08 390.20 total amount of memory used by VASP MPI-rank0 226980. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25583. kBytes fftplans : 24743. kBytes grid : 63739. kBytes one-center: 605. kBytes wavefun : 82310. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 12105.805 User time (sec): 9067.144 System time (sec): 3038.661 Elapsed time (sec): 12156.014 Maximum memory used (kb): 602232. Average memory used (kb): N/A Minor page faults: 2165579 Major page faults: 0 Voluntary context switches: 224706