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 1.48 2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.48 3 0.029 0.591 0.882- 5 1.39 2 1.40 4 1.49 4 0.948 0.600 0.806- 123 1.22 111 1.39 3 1.49 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 1.48 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 1.48 10 0.224 0.692 0.055- 125 1.22 112 1.42 6 1.48 11 0.272 0.673 0.231- 12 1.39 16 1.40 112 1.42 12 0.341 0.749 0.241- 148 1.09 11 1.39 13 1.40 13 0.347 0.802 0.330- 149 1.09 14 1.39 12 1.40 14 0.284 0.777 0.408- 121 1.37 13 1.39 15 1.40 15 0.215 0.700 0.398- 150 1.09 16 1.38 14 1.40 16 0.209 0.648 0.310- 151 1.09 15 1.38 11 1.40 17 0.331 0.911 0.521- 18 1.39 22 1.39 121 1.39 18 0.435 0.918 0.523- 152 1.09 17 1.39 19 1.39 19 0.478 0.002 0.566- 153 1.08 18 1.39 20 1.39 20 0.418 0.077 0.605- 21 1.39 19 1.39 113 1.42 21 0.314 0.070 0.599- 154 1.09 22 1.38 20 1.39 22 0.272 0.987 0.557- 155 1.08 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 1.22 113 1.41 25 1.48 27 0.455 0.414 0.754- 156 1.09 28 1.39 25 1.39 28 0.520 0.450 0.826- 27 1.39 29 1.39 32 1.49 29 0.593 0.390 0.869- 30 1.39 28 1.39 31 1.48 30 0.606 0.290 0.846- 157 1.09 24 1.39 29 1.39 31 0.656 0.453 0.933- 129 1.22 114 1.42 29 1.48 32 0.534 0.553 0.862- 130 1.22 114 1.41 28 1.49 33 0.688 0.636 0.932- 34 1.40 38 1.40 114 1.42 34 0.762 0.631 0.004- 158 1.08 35 1.38 33 1.40 35 0.836 0.703 0.006- 159 1.09 34 1.38 36 1.39 36 0.833 0.782 0.939- 37 1.39 35 1.39 126 1.39 37 0.756 0.790 0.870- 160 1.09 38 1.39 36 1.39 38 0.684 0.716 0.866- 161 1.09 37 1.39 33 1.40 39 0.934 0.889 0.032- 126 1.39 40 1.39 44 1.39 40 0.033 0.899 0.059- 162 1.09 39 1.39 41 1.40 41 0.057 0.928 0.156- 163 1.09 42 1.39 40 1.40 42 0.981 0.950 0.222- 41 1.39 43 1.40 115 1.43 43 0.881 0.948 0.191- 164 1.09 44 1.38 42 1.40 44 0.858 0.917 0.096- 165 1.08 43 1.38 39 1.39 45 0.932 0.914 0.393- 132 1.22 115 1.40 46 1.47 46 0.936 0.967 0.488- 52 1.38 47 1.40 45 1.47 47 0.014 0.036 0.483- 49 1.39 46 1.40 48 1.50 48 0.050 0.040 0.377- 133 1.21 115 1.42 47 1.50 49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.40 50 0.989 0.072 0.652- 51 1.39 49 1.40 54 1.52 51 0.902 0.015 0.651- 50 1.39 52 1.39 53 1.47 52 0.875 0.957 0.570- 167 1.09 46 1.38 51 1.39 53 0.851 0.023 0.747- 134 1.22 116 1.39 51 1.47 54 0.004 0.111 0.757- 136 1.43 116 1.48 50 1.52 84 1.58 55 0.885 0.109 0.907- 56 1.40 60 1.40 116 1.43 56 0.785 0.110 0.937- 168 1.09 57 1.39 55 1.40 57 0.758 0.143 0.031- 169 1.08 58 1.39 56 1.39 58 0.830 0.178 0.097- 131 1.39 59 1.39 57 1.39 59 0.930 0.175 0.069- 170 1.09 58 1.39 60 1.39 60 0.958 0.141 0.976- 171 1.08 59 1.39 55 1.40 61 0.727 0.251 0.227- 131 1.37 62 1.40 66 1.40 62 0.656 0.299 0.168- 172 1.09 63 1.39 61 1.40 63 0.577 0.350 0.212- 173 1.09 64 1.39 62 1.39 64 0.567 0.353 0.315- 63 1.39 65 1.40 117 1.43 65 0.638 0.304 0.374- 174 1.09 66 1.39 64 1.40 66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.40 67 0.402 0.399 0.401- 137 1.21 117 1.42 68 1.51 68 0.381 0.484 0.472- 74 1.39 69 1.40 67 1.51 69 0.464 0.547 0.471- 71 1.39 68 1.40 70 1.48 70 0.534 0.511 0.395- 138 1.22 117 1.40 69 1.48 71 0.475 0.627 0.535- 176 1.09 72 1.38 69 1.39 72 0.395 0.643 0.599- 71 1.38 73 1.39 76 1.48 73 0.309 0.585 0.596- 72 1.39 74 1.40 75 1.49 74 0.300 0.503 0.533- 177 1.08 68 1.39 73 1.40 75 0.235 0.631 0.664- 139 1.22 118 1.42 73 1.49 76 0.381 0.724 0.672- 140 1.21 118 1.42 72 1.48 77 0.227 0.801 0.744- 78 1.39 82 1.40 118 1.43 78 0.126 0.812 0.723- 178 1.09 79 1.39 77 1.39 79 0.076 0.899 0.750- 179 1.08 78 1.39 80 1.40 80 0.129 0.979 0.790- 81 1.39 79 1.40 136 1.40 81 0.227 0.965 0.818- 180 1.09 80 1.39 82 1.39 82 0.276 0.876 0.797- 181 1.08 81 1.39 77 1.40 83 0.111 0.271 0.747- 135 1.23 88 1.45 84 1.52 84 0.007 0.228 0.758- 182 1.10 85 1.50 83 1.52 54 1.58 85 0.933 0.267 0.684- 183 1.08 86 1.35 84 1.50 86 0.963 0.320 0.604- 85 1.35 119 1.42 87 1.45 87 0.067 0.336 0.584- 184 1.09 88 1.35 86 1.45 88 0.138 0.311 0.650- 185 1.08 87 1.35 83 1.45 89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.47 90 0.807 0.519 0.521- 96 1.39 91 1.40 89 1.47 91 0.855 0.498 0.431- 93 1.39 90 1.40 92 1.48 92 0.913 0.406 0.445- 143 1.22 119 1.44 91 1.48 93 0.846 0.560 0.348- 186 1.09 94 1.39 91 1.39 94 0.789 0.645 0.364- 93 1.39 95 1.40 98 1.49 95 0.751 0.669 0.457- 96 1.39 94 1.40 97 1.47 96 0.756 0.607 0.539- 187 1.09 95 1.39 90 1.39 97 0.693 0.762 0.448- 144 1.23 120 1.40 95 1.47 98 0.750 0.718 0.291- 145 1.22 120 1.41 94 1.49 99 0.640 0.868 0.308- 100 1.40 104 1.40 120 1.41 100 0.581 0.860 0.223- 188 1.09 101 1.39 99 1.40 101 0.522 0.939 0.192- 189 1.09 100 1.39 102 1.40 102 0.522 0.027 0.248- 141 1.37 103 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 1.38 106 1.39 110 1.40 106 0.326 0.182 0.152- 192 1.09 107 1.39 105 1.39 107 0.279 0.213 0.066- 193 1.09 106 1.39 108 1.40 108 0.318 0.189 0.972- 197 1.09 109 1.39 107 1.40 109 0.406 0.135 0.966- 194 1.09 108 1.39 110 1.39 110 0.455 0.105 0.052- 195 1.09 109 1.39 105 1.40 111 0.895 0.511 0.813- 196 1.02 1 1.39 4 1.39 112 0.252 0.630 0.136- 9 1.42 10 1.42 11 1.42 113 0.459 0.160 0.656- 26 1.41 23 1.42 20 1.42 114 0.624 0.552 0.918- 32 1.41 31 1.42 33 1.42 115 0.994 0.966 0.326- 45 1.40 48 1.42 42 1.43 116 0.912 0.078 0.809- 53 1.39 55 1.43 54 1.48 117 0.499 0.418 0.363- 70 1.40 67 1.42 64 1.43 118 0.280 0.718 0.704- 75 1.42 76 1.42 77 1.43 119 0.894 0.374 0.545- 89 1.41 86 1.42 92 1.44 120 0.691 0.785 0.346- 97 1.40 99 1.41 98 1.41 121 0.281 0.824 0.499- 14 1.37 17 1.39 122 0.904 0.362 0.899- 1 1.22 123 0.930 0.667 0.748- 4 1.22 124 0.230 0.463 0.181- 9 1.22 125 0.247 0.779 0.045- 10 1.22 126 0.910 0.852 0.938- 39 1.39 36 1.39 127 0.576 0.078 0.756- 23 1.22 128 0.356 0.284 0.592- 26 1.22 129 0.725 0.426 0.986- 31 1.22 130 0.481 0.625 0.846- 32 1.22 131 0.812 0.206 0.194- 61 1.37 58 1.39 132 0.887 0.838 0.375- 45 1.22 133 0.112 0.094 0.340- 48 1.21 134 0.768 0.988 0.765- 53 1.22 135 0.167 0.276 0.819- 83 1.23 136 0.092 0.075 0.805- 80 1.40 54 1.43 137 0.350 0.329 0.380- 67 1.21 138 0.607 0.553 0.362- 70 1.22 139 0.151 0.601 0.679- 75 1.22 140 0.441 0.787 0.697- 76 1.21 141 0.460 0.107 0.234- 102 1.37 105 1.38 142 0.781 0.421 0.669- 89 1.23 143 0.969 0.364 0.387- 92 1.22 144 0.652 0.808 0.515- 97 1.23 145 0.760 0.719 0.202- 98 1.22 146 0.100 0.736 0.885- 5 1.09 147 0.077 0.391 0.035- 8 1.09 148 0.388 0.769 0.179- 12 1.09 149 0.400 0.863 0.337- 13 1.09 150 0.165 0.684 0.460- 15 1.09 151 0.154 0.589 0.301- 16 1.09 152 0.482 0.859 0.497- 18 1.09 153 0.558 0.007 0.572- 19 1.08 154 0.268 0.128 0.631- 21 1.09 155 0.192 0.976 0.556- 22 1.08 156 0.399 0.460 0.719- 27 1.09 157 0.664 0.245 0.880- 30 1.09 158 0.764 0.571 0.058- 34 1.08 159 0.893 0.700 0.063- 35 1.09 160 0.753 0.853 0.820- 37 1.09 161 0.624 0.723 0.812- 38 1.09 162 0.093 0.879 0.008- 40 1.09 163 0.134 0.931 0.180- 41 1.09 164 0.822 0.970 0.241- 43 1.09 165 0.781 0.911 0.073- 44 1.08 166 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 1.08 170 0.986 0.199 0.122- 59 1.09 171 0.036 0.138 0.957- 60 1.08 172 0.666 0.302 0.088- 62 1.09 173 0.524 0.389 0.165- 63 1.09 174 0.631 0.307 0.455- 65 1.09 175 0.772 0.215 0.377- 66 1.09 176 0.539 0.676 0.536- 71 1.09 177 0.234 0.457 0.532- 74 1.08 178 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 1.08 182 0.982 0.250 0.833- 84 1.10 183 0.854 0.254 0.699- 85 1.08 184 0.088 0.372 0.514- 87 1.09 185 0.216 0.327 0.637- 88 1.08 186 0.878 0.541 0.276- 93 1.09 187 0.723 0.625 0.610- 96 1.09 188 0.579 0.790 0.182- 100 1.09 189 0.473 0.931 0.128- 101 1.09 190 0.583 0.106 0.372- 103 1.09 191 0.690 0.965 0.425- 104 1.09 192 0.297 0.201 0.226- 106 1.09 193 0.210 0.256 0.071- 107 1.09 194 0.437 0.114 0.895- 109 1.09 195 0.525 0.064 0.046- 110 1.09 196 0.837 0.492 0.768- 111 1.02 197 0.279 0.214 0.906- 108 1.09 LATTYP: Found a simple tetragonal cell. ALAT = 13.4707392100 C/A-ratio = 0.9949999997 Lattice vectors: A1 = ( 0.0000000000, 13.4707392100, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 13.4707392100) A3 = ( 13.4033855100, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2432.1893 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 position of ions in fractional coordinates (direct lattice) 0.935426460 0.444795140 0.880960490 0.022036870 0.496575890 0.925340940 0.028542860 0.591183580 0.882433970 0.948328450 0.599819850 0.805937660 0.097069380 0.661163530 0.914935660 0.157325370 0.630232680 0.992739680 0.151845360 0.534906930 0.034217540 0.084451040 0.464255390 0.000978570 0.215108740 0.532448060 0.124475840 0.223812880 0.691737430 0.055218590 0.271685970 0.673033510 0.230871560 0.340969930 0.749103620 0.241371820 0.347233470 0.801948250 0.330284710 0.283817050 0.777092650 0.408136830 0.214897440 0.699871260 0.398212490 0.208834750 0.647897320 0.309917220 0.331490950 0.910864640 0.520869890 0.434536350 0.918442680 0.523156840 0.477730300 0.002320700 0.565666040 0.417599170 0.077117060 0.604737870 0.314204110 0.070052990 0.599137800 0.271551920 0.986757350 0.556918650 0.533121080 0.153082990 0.730598330 0.541851940 0.254727540 0.773099330 0.470511740 0.315118370 0.727933620 0.419636200 0.256014000 0.650693990 0.455252220 0.413861080 0.754217210 0.520143370 0.449693480 0.825895670 0.592962030 0.389860920 0.869206250 0.605661530 0.290092370 0.846109620 0.656305150 0.453229350 0.932602040 0.534420060 0.553069180 0.861918790 0.687520410 0.635695720 0.932002740 0.762112120 0.631264910 0.004184600 0.835648790 0.703459810 0.006317950 0.833323840 0.781765930 0.938857450 0.756356930 0.789559010 0.870066680 0.683557630 0.716431050 0.866186570 0.933937150 0.888808300 0.031519630 0.033375140 0.898642470 0.059351840 0.057020940 0.928143340 0.156172610 0.980513640 0.950305520 0.222417110 0.881464760 0.948422180 0.190530810 0.857782740 0.916651540 0.096085380 0.932201430 0.914439720 0.392747500 0.936152090 0.967462640 0.487786810 0.014336000 0.035820470 0.482939480 0.050096570 0.039765550 0.377137250 0.045452160 0.087109250 0.567119580 0.988501910 0.071776040 0.652470790 0.902156980 0.015011310 0.650673530 0.875011130 0.956927880 0.569834230 0.850639500 0.022802360 0.746822100 0.003510000 0.110848800 0.757432520 0.885209120 0.109437590 0.906994820 0.785034370 0.110389420 0.936549010 0.757991490 0.143339370 0.030832660 0.830145720 0.177816650 0.096703120 0.929972490 0.175442980 0.068831550 0.957610730 0.140618670 0.975568750 0.726628660 0.251280160 0.227429310 0.656273040 0.299112900 0.167857490 0.577054570 0.349685460 0.211799250 0.567448910 0.352800280 0.314738240 0.637535150 0.303747830 0.374061260 0.716296740 0.252893790 0.331048310 0.401591180 0.399244680 0.401313690 0.381199510 0.483938740 0.471708690 0.463583390 0.547298180 0.470987030 0.533557470 0.511040730 0.394574650 0.474534670 0.627435680 0.535406640 0.395167570 0.642854790 0.599234970 0.309495970 0.584580320 0.596334200 0.300118950 0.502699170 0.533400870 0.235112990 0.630962330 0.663842460 0.380515290 0.724459790 0.671656510 0.227372240 0.800995040 0.743619090 0.126127000 0.812432800 0.723466420 0.076437970 0.899223730 0.749562870 0.128666130 0.979394810 0.789663980 0.227396570 0.964801400 0.818404180 0.276219410 0.875951970 0.797374260 0.110743330 0.270685840 0.746540900 0.006848910 0.227747360 0.757740310 0.932943180 0.266816050 0.684360540 0.962543830 0.319792250 0.604314120 0.067145250 0.336461030 0.583786000 0.138067220 0.310945680 0.650132350 0.822348440 0.435887880 0.588615100 0.806982130 0.519445200 0.520653700 0.854909440 0.498235380 0.430677610 0.913401180 0.405890930 0.444636400 0.845707560 0.559531320 0.347925080 0.789406910 0.644653360 0.363890510 0.750590570 0.669320160 0.456816900 0.756338740 0.607261510 0.538592610 0.692991430 0.761977060 0.447551200 0.749844410 0.717647930 0.291225950 0.639647880 0.868236890 0.307784470 0.580671790 0.859886300 0.222766680 0.521643110 0.939345970 0.192277480 0.521867490 0.027413900 0.247821150 0.584202880 0.036775300 0.330375030 0.643165780 0.958099600 0.360015030 0.414425320 0.128402490 0.144293630 0.326175740 0.182404700 0.152097330 0.278570280 0.212933160 0.065570710 0.317623900 0.189304730 0.972349680 0.405563970 0.134969420 0.966376350 0.455426110 0.105013980 0.051990130 0.895383400 0.511091910 0.812960570 0.252251870 0.630319570 0.136282530 0.459248280 0.159535150 0.655722400 0.623753030 0.552495530 0.917665810 0.993923450 0.966204920 0.326245590 0.911808160 0.078195710 0.809400920 0.498858600 0.418067770 0.363492960 0.279716910 0.717623140 0.703840910 0.894298140 0.373909040 0.544583290 0.691179660 0.785234870 0.346394050 0.280895110 0.823681900 0.498724040 0.903856320 0.361523930 0.899213650 0.930229890 0.667135860 0.747768070 0.230064100 0.463255750 0.181150670 0.246684830 0.778826880 0.044915340 0.909766460 0.851875570 0.938355940 0.576435440 0.077755880 0.755840240 0.356082620 0.283958350 0.592120360 0.724528030 0.426394910 0.985842800 0.481414460 0.625021150 0.846397230 0.811824810 0.205604990 0.194177230 0.886928000 0.837737030 0.374858130 0.111566840 0.094479960 0.339787860 0.768334860 0.988341980 0.765453690 0.167303870 0.276142410 0.818582190 0.091566990 0.075127890 0.804754270 0.349691070 0.328786900 0.379966300 0.607390240 0.552513920 0.361787880 0.150540700 0.601268700 0.679498110 0.440902760 0.786730420 0.696960290 0.460335110 0.106959590 0.233621940 0.781218920 0.420577610 0.668682600 0.969249210 0.364177920 0.387004470 0.651719120 0.807844540 0.514726350 0.760326950 0.719033330 0.201564200 0.100198120 0.735980160 0.884711290 0.077361050 0.391016900 0.034632100 0.388166380 0.769238430 0.179012880 0.399735750 0.862967100 0.337351400 0.164562970 0.683717240 0.459501430 0.153899070 0.589151130 0.301317750 0.482300720 0.858624000 0.497452090 0.558189460 0.006542720 0.572069430 0.267888700 0.128127370 0.630739600 0.191575650 0.976131640 0.556387250 0.398608730 0.459749790 0.719272960 0.663502030 0.244950290 0.880256660 0.763802180 0.571151240 0.057726400 0.893239600 0.700128360 0.062958620 0.753049690 0.852623370 0.819690590 0.623907990 0.723104980 0.811996790 0.092547830 0.879436420 0.007624790 0.134382850 0.930625780 0.179849120 0.822258040 0.970069250 0.241233740 0.780609860 0.911442280 0.072558010 0.109553160 0.136289380 0.564820430 0.810952380 0.907335760 0.572150930 0.728127050 0.082784630 0.886285790 0.680237480 0.140436120 0.052855400 0.986289760 0.199109020 0.121996670 0.036113280 0.137858710 0.956585530 0.665992690 0.301958100 0.087833480 0.523818380 0.389416170 0.165449260 0.630889070 0.307303990 0.454807200 0.771884250 0.215431780 0.376513710 0.539407070 0.675759580 0.536016010 0.233698930 0.456811990 0.532070360 0.083457010 0.752968770 0.689494000 0.997065350 0.900882520 0.737673220 0.266624260 0.024349220 0.856680240 0.353409830 0.867175770 0.819042520 0.982073180 0.249930000 0.832661710 0.854476090 0.254399060 0.699423210 0.087517010 0.371953690 0.513942920 0.216214720 0.326991120 0.636903460 0.878043410 0.541056160 0.276070660 0.722834710 0.625468730 0.609963470 0.579165000 0.790215960 0.181687480 0.472976030 0.930832920 0.128280920 0.583092930 0.106244420 0.371513230 0.689997870 0.965137500 0.425440940 0.297294360 0.200712320 0.225500240 0.210241730 0.256036790 0.071272400 0.436647100 0.114410140 0.894527590 0.524948360 0.064130360 0.046266290 0.837135350 0.492384710 0.767742270 0.279173730 0.213553560 0.905582140 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 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Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.074608016 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 0.074234976 0.000000000 0.000000000 1.000000000 Length of vectors 0.074608016 0.074234976 0.074234976 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 197 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 343000 max r-space proj IRMAX = 2696 max aug-charges IRDMAX= 2029 dimension x,y,z NGX = 70 NGY = 70 NGZ = 70 dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140 support grid NGXF= 140 NGYF= 140 NGZF= 140 ions per type = 110 10 25 52 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.64, 8.64 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 17.28, 17.28 a.u. SYSTEM = MT amorphous(poly(oxydiphenylene_pyrome POSCAR = MT amorphous(poly(oxydiphenylene_pyrome Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 21.86 21.97 21.97*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 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= -0.411E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 14.00 16.00 1.00 Ionic Valenz ZVAL = 4.00 5.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.75 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 692.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.35 83.32 Fermi-wavevector in a.u.,A,eV,Ry = 1.076741 2.034745 15.774190 1.159370 Thomas-Fermi vector in A = 2.212633 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 102 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.93542646 0.44479514 0.88096049 0.02203687 0.49657589 0.92534094 0.02854286 0.59118358 0.88243397 0.94832845 0.59981985 0.80593766 0.09706938 0.66116353 0.91493566 0.15732537 0.63023268 0.99273968 0.15184536 0.53490693 0.03421754 0.08445104 0.46425539 0.00097857 0.21510874 0.53244806 0.12447584 0.22381288 0.69173743 0.05521859 0.27168597 0.67303351 0.23087156 0.34096993 0.74910362 0.24137182 0.34723347 0.80194825 0.33028471 0.28381705 0.77709265 0.40813683 0.21489744 0.69987126 0.39821249 0.20883475 0.64789732 0.30991722 0.33149095 0.91086464 0.52086989 0.43453635 0.91844268 0.52315684 0.47773030 0.00232070 0.56566604 0.41759917 0.07711706 0.60473787 0.31420411 0.07005299 0.59913780 0.27155192 0.98675735 0.55691865 0.53312108 0.15308299 0.73059833 0.54185194 0.25472754 0.77309933 0.47051174 0.31511837 0.72793362 0.41963620 0.25601400 0.65069399 0.45525222 0.41386108 0.75421721 0.52014337 0.44969348 0.82589567 0.59296203 0.38986092 0.86920625 0.60566153 0.29009237 0.84610962 0.65630515 0.45322935 0.93260204 0.53442006 0.55306918 0.86191879 0.68752041 0.63569572 0.93200274 0.76211212 0.63126491 0.00418460 0.83564879 0.70345981 0.00631795 0.83332384 0.78176593 0.93885745 0.75635693 0.78955901 0.87006668 0.68355763 0.71643105 0.86618657 0.93393715 0.88880830 0.03151963 0.03337514 0.89864247 0.05935184 0.05702094 0.92814334 0.15617261 0.98051364 0.95030552 0.22241711 0.88146476 0.94842218 0.19053081 0.85778274 0.91665154 0.09608538 0.93220143 0.91443972 0.39274750 0.93615209 0.96746264 0.48778681 0.01433600 0.03582047 0.48293948 0.05009657 0.03976555 0.37713725 0.04545216 0.08710925 0.56711958 0.98850191 0.07177604 0.65247079 0.90215698 0.01501131 0.65067353 0.87501113 0.95692788 0.56983423 0.85063950 0.02280236 0.74682210 0.00351000 0.11084880 0.75743252 0.88520912 0.10943759 0.90699482 0.78503437 0.11038942 0.93654901 0.75799149 0.14333937 0.03083266 0.83014572 0.17781665 0.09670312 0.92997249 0.17544298 0.06883155 0.95761073 0.14061867 0.97556875 0.72662866 0.25128016 0.22742931 0.65627304 0.29911290 0.16785749 0.57705457 0.34968546 0.21179925 0.56744891 0.35280028 0.31473824 0.63753515 0.30374783 0.37406126 0.71629674 0.25289379 0.33104831 0.40159118 0.39924468 0.40131369 0.38119951 0.48393874 0.47170869 0.46358339 0.54729818 0.47098703 0.53355747 0.51104073 0.39457465 0.47453467 0.62743568 0.53540664 0.39516757 0.64285479 0.59923497 0.30949597 0.58458032 0.59633420 0.30011895 0.50269917 0.53340087 0.23511299 0.63096233 0.66384246 0.38051529 0.72445979 0.67165651 0.22737224 0.80099504 0.74361909 0.12612700 0.81243280 0.72346642 0.07643797 0.89922373 0.74956287 0.12866613 0.97939481 0.78966398 0.22739657 0.96480140 0.81840418 0.27621941 0.87595197 0.79737426 0.11074333 0.27068584 0.74654090 0.00684891 0.22774736 0.75774031 0.93294318 0.26681605 0.68436054 0.96254383 0.31979225 0.60431412 0.06714525 0.33646103 0.58378600 0.13806722 0.31094568 0.65013235 0.82234844 0.43588788 0.58861510 0.80698213 0.51944520 0.52065370 0.85490944 0.49823538 0.43067761 0.91340118 0.40589093 0.44463640 0.84570756 0.55953132 0.34792508 0.78940691 0.64465336 0.36389051 0.75059057 0.66932016 0.45681690 0.75633874 0.60726151 0.53859261 0.69299143 0.76197706 0.44755120 0.74984441 0.71764793 0.29122595 0.63964788 0.86823689 0.30778447 0.58067179 0.85988630 0.22276668 0.52164311 0.93934597 0.19227748 0.52186749 0.02741390 0.24782115 0.58420288 0.03677530 0.33037503 0.64316578 0.95809960 0.36001503 0.41442532 0.12840249 0.14429363 0.32617574 0.18240470 0.15209733 0.27857028 0.21293316 0.06557071 0.31762390 0.18930473 0.97234968 0.40556397 0.13496942 0.96637635 0.45542611 0.10501398 0.05199013 0.89538340 0.51109191 0.81296057 0.25225187 0.63031957 0.13628253 0.45924828 0.15953515 0.65572240 0.62375303 0.55249553 0.91766581 0.99392345 0.96620492 0.32624559 0.91180816 0.07819571 0.80940092 0.49885860 0.41806777 0.36349296 0.27971691 0.71762314 0.70384091 0.89429814 0.37390904 0.54458329 0.69117966 0.78523487 0.34639405 0.28089511 0.82368190 0.49872404 0.90385632 0.36152393 0.89921365 0.93022989 0.66713586 0.74776807 0.23006410 0.46325575 0.18115067 0.24668483 0.77882688 0.04491534 0.90976646 0.85187557 0.93835594 0.57643544 0.07775588 0.75584024 0.35608262 0.28395835 0.59212036 0.72452803 0.42639491 0.98584280 0.48141446 0.62502115 0.84639723 0.81182481 0.20560499 0.19417723 0.88692800 0.83773703 0.37485813 0.11156684 0.09447996 0.33978786 0.76833486 0.98834198 0.76545369 0.16730387 0.27614241 0.81858219 0.09156699 0.07512789 0.80475427 0.34969107 0.32878690 0.37996630 0.60739024 0.55251392 0.36178788 0.15054070 0.60126870 0.67949811 0.44090276 0.78673042 0.69696029 0.46033511 0.10695959 0.23362194 0.78121892 0.42057761 0.66868260 0.96924921 0.36417792 0.38700447 0.65171912 0.80784454 0.51472635 0.76032695 0.71903333 0.20156420 0.10019812 0.73598016 0.88471129 0.07736105 0.39101690 0.03463210 0.38816638 0.76923843 0.17901288 0.39973575 0.86296710 0.33735140 0.16456297 0.68371724 0.45950143 0.15389907 0.58915113 0.30131775 0.48230072 0.85862400 0.49745209 0.55818946 0.00654272 0.57206943 0.26788870 0.12812737 0.63073960 0.19157565 0.97613164 0.55638725 0.39860873 0.45974979 0.71927296 0.66350203 0.24495029 0.88025666 0.76380218 0.57115124 0.05772640 0.89323960 0.70012836 0.06295862 0.75304969 0.85262337 0.81969059 0.62390799 0.72310498 0.81199679 0.09254783 0.87943642 0.00762479 0.13438285 0.93062578 0.17984912 0.82225804 0.97006925 0.24123374 0.78060986 0.91144228 0.07255801 0.10955316 0.13628938 0.56482043 0.81095238 0.90733576 0.57215093 0.72812705 0.08278463 0.88628579 0.68023748 0.14043612 0.05285540 0.98628976 0.19910902 0.12199667 0.03611328 0.13785871 0.95658553 0.66599269 0.30195810 0.08783348 0.52381838 0.38941617 0.16544926 0.63088907 0.30730399 0.45480720 0.77188425 0.21543178 0.37651371 0.53940707 0.67575958 0.53601601 0.23369893 0.45681199 0.53207036 0.08345701 0.75296877 0.68949400 0.99706535 0.90088252 0.73767322 0.26662426 0.02434922 0.85668024 0.35340983 0.86717577 0.81904252 0.98207318 0.24993000 0.83266171 0.85447609 0.25439906 0.69942321 0.08751701 0.37195369 0.51394292 0.21621472 0.32699112 0.63690346 0.87804341 0.54105616 0.27607066 0.72283471 0.62546873 0.60996347 0.57916500 0.79021596 0.18168748 0.47297603 0.93083292 0.12828092 0.58309293 0.10624442 0.37151323 0.68999787 0.96513750 0.42544094 0.29729436 0.20071232 0.22550024 0.21024173 0.25603679 0.07127240 0.43664710 0.11441014 0.89452759 0.52494836 0.06413036 0.04626629 0.83713535 0.49238471 0.76774227 0.27917373 0.21355356 0.90558214 position of ions in cartesian coordinates (Angst): 12.53788146 5.99171933 11.86718902 0.29536866 6.68924431 12.46502648 0.38257096 7.96367983 11.88703788 12.71081181 8.08001677 10.85657604 1.30105832 8.90636149 12.32485967 2.10869258 8.48970007 13.37293733 2.03524190 7.20559176 0.46093556 1.13192985 6.25386329 0.01318206 2.88318537 7.17246896 1.67678158 2.99985031 9.31821452 0.74383523 3.64151179 9.06625889 3.11001058 4.57015142 10.09097951 3.25145684 4.65410406 10.80283574 4.44917919 3.80410934 10.46801243 5.49790480 2.88035323 9.42778322 5.36421660 2.79909266 8.72765583 4.17481405 4.44310100 12.27002002 7.01650245 5.82425822 12.37210182 7.04730936 6.40320338 0.03126154 7.61993970 5.59724266 1.03882380 8.14626614 4.21139882 0.94366556 8.07082905 3.63971507 13.29235093 7.50210590 7.14562736 2.06214104 9.84169957 7.26265044 3.43136826 10.41421946 6.30645024 4.24487738 9.80580396 5.62454576 3.44869783 8.76532904 6.10192101 5.57501468 10.15986334 6.97168211 6.05770359 11.12542519 7.94769868 5.25171478 11.70885071 8.11791498 3.90775866 11.39772203 8.79671094 6.10533438 12.56283887 7.16303809 7.45025069 11.61068324 9.21510110 8.56329126 12.55476585 10.21488255 8.50360498 0.05636966 11.20052288 9.47612365 0.08510746 11.16936068 10.53096497 12.64710386 10.13774352 10.63594351 11.72044134 9.16198643 9.65085584 11.66817339 12.51791966 11.97290482 0.42459272 0.44733987 12.10537836 0.79951316 0.76427364 12.50277688 2.10376050 13.14220231 12.80131783 2.99612288 11.81461199 12.77594785 2.56659085 11.49719275 12.34797384 1.29434110 12.49465514 12.31817899 5.29059915 12.54760736 13.03243692 6.57084891 0.19215093 0.48252821 6.50555179 0.67146364 0.53567135 5.08031754 0.60921282 1.17342599 7.63951996 13.24927218 0.96687632 8.78926385 12.09195779 0.20221344 8.76505343 11.72811150 12.89052591 7.67608831 11.40144915 0.30716464 10.06024575 0.04704588 1.49321528 10.20317595 11.86479909 1.47420523 12.21789069 10.52211830 1.48702709 12.61600747 10.15965215 1.93088727 0.41533872 11.12676311 2.39532172 1.30266251 12.46477980 2.36334663 0.92721186 12.83522578 1.89423743 13.14163221 9.73928405 3.38492950 3.06364092 8.79628055 4.02927187 2.26116447 7.73448486 4.71052164 2.85309246 7.60573650 4.75248057 4.23975675 8.54512939 4.09170780 5.03888168 9.60080135 3.40666629 4.45946545 5.38268140 5.37812097 5.40599206 5.10936399 6.51901256 6.35426475 6.21358689 7.37251105 6.34454345 7.15147646 6.88409640 5.31521221 6.36037112 8.45202242 7.21232322 5.29658328 8.65972923 8.07213801 4.14829380 7.87472904 8.03306249 4.02260999 6.77172942 7.18530401 3.15131004 8.49952900 8.94244866 5.10019312 9.75900890 9.04770968 3.04755779 10.78999529 10.01709883 1.69052880 10.94407037 9.74562747 1.02452758 12.11320836 10.09716594 1.72456174 13.19317207 10.63735754 3.04788389 12.99658805 11.02450928 3.70227524 11.79972055 10.74122071 1.48433554 3.64633836 10.05645777 0.09179858 3.06792529 10.20732210 12.50459710 3.59420943 9.21884236 12.90134602 4.30783800 8.14055791 0.89997367 4.53237879 7.86402896 1.85056818 4.18866816 8.75776334 11.02225316 5.87173196 7.92908051 10.81629259 6.99731082 7.01359021 11.45868080 6.71159887 5.80154577 12.24266814 5.46765087 5.98958099 11.33534446 7.53730049 4.68680802 10.58072514 8.68395729 4.90187416 10.06045477 9.01623732 6.15366133 10.13749971 8.18026143 7.25524059 9.28843129 10.26439426 6.02884550 10.05045370 9.66724811 3.92302882 8.57344713 11.69579272 4.14608433 7.78296786 11.58330410 3.00083185 6.99178370 12.65368459 2.59011979 6.99479115 0.36928550 3.33833408 7.83029642 0.49539048 4.45039587 8.62059890 12.90630985 4.84966858 5.55470233 1.72967646 1.94374186 4.37185919 2.45712614 2.04886347 3.73378485 2.86836707 0.88328593 4.25723558 2.55007465 13.09826896 5.43593024 1.81813786 13.01780379 6.10425172 1.41461594 0.70034548 12.00116889 6.88478583 10.95117983 3.38102906 8.49087055 1.83582642 6.15548174 2.14905640 8.83306544 8.36040232 7.44252320 12.36163681 13.32193917 13.01549450 4.39476926 12.22131628 1.05335402 10.90322871 6.68639413 5.63168190 4.89651887 3.74915358 9.66691417 9.48125734 11.98662273 5.03683117 7.33593948 9.26414744 10.57769415 4.66618391 3.76494545 11.09560407 6.71818148 12.11473470 4.86999458 12.11307257 12.46822983 8.98681319 10.07298866 3.08363782 6.24039740 2.44023343 3.30641188 10.49137379 0.60504283 12.19395059 11.47539364 12.64034815 7.72618642 1.04742918 10.18172676 4.77271263 3.82512888 7.97629895 9.71112850 5.74385463 13.28003126 6.45258360 8.41949691 11.40159635 10.88120090 2.76965120 2.61571083 11.88783790 11.28493706 5.04961611 1.49537337 1.27271490 4.57719365 10.29828833 13.31369706 10.31122704 2.24243827 3.71984239 11.02690720 1.22730767 1.01202821 10.84063490 4.68704422 4.42900259 5.11842694 8.14108554 7.44277093 4.87355018 2.01775504 8.09953385 9.15334183 5.90958966 10.59784032 9.38857031 6.17004894 1.44082474 3.14706023 10.47097835 5.66549130 9.00764892 12.99122082 4.90574579 5.21323629 8.73524261 10.88226312 6.93374443 10.19095522 9.68591047 2.71521877 1.34299403 9.91419680 11.91771506 1.03689998 5.26728669 0.46651999 5.20274363 10.36221028 2.41143582 5.35781236 11.62480475 4.54437273 2.20570093 9.21017663 6.18982393 2.06276856 7.93630123 4.05897283 6.46446248 11.56629998 6.70104737 7.48162852 0.08813527 7.70619810 3.59061552 1.72597039 8.49652866 2.56776229 13.14921476 7.49494754 5.34270648 6.19316952 9.68913846 8.89317349 3.29966148 11.85770790 10.23753507 7.69382940 0.77761728 11.97243471 9.43124655 0.84809915 10.09341530 11.48546706 11.04183817 8.36247931 9.74075861 10.93819700 1.24045424 11.84665867 0.10271156 1.80118514 12.53621718 2.42270059 11.02104150 13.06754988 3.24959680 10.46281489 12.27780126 0.97741003 1.46838324 1.83591870 7.60854871 10.86950738 12.22248340 7.70729597 9.75936755 1.11517016 11.93892474 9.11748518 1.89177835 0.71200131 13.21962188 2.68214568 1.64338533 0.48404021 1.85705873 12.88591421 8.92655677 4.06759882 1.18318190 7.02093968 5.24572367 2.22872383 8.45604942 4.13961191 6.12658918 10.34586217 2.90202533 5.07191800 7.22988091 9.10298107 7.22053188 3.13235685 6.15359519 7.16738106 1.11860648 10.14304593 9.28799386 13.36405126 12.13555349 9.93700357 3.57366774 0.32800199 11.54011610 4.73688819 11.68149865 11.03310819 13.16310543 3.36674185 11.21656875 11.45287244 3.42694339 9.42174766 1.17302422 5.01049116 6.92319104 2.89800925 4.40481210 8.57956041 11.76875432 7.28842643 3.71887586 9.68843228 8.42552615 8.21665883 7.76277177 10.64479312 2.44746466 6.33948007 12.53900751 1.72803882 7.81541933 1.43119087 5.00455783 9.24830745 13.00111556 5.73100395 3.98475092 2.70374332 3.03765492 2.81795096 3.44900483 0.96009191 5.85254941 1.54118916 12.04994788 7.03608524 0.86388336 0.62324113 11.22044782 6.63278602 10.34205590 3.74187313 2.87672431 12.19886084 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44059 maximum and minimum number of plane-waves per node : 44059 44059 maximum number of plane-waves: 44059 maximum index in each direction: IXMAX= 21 IYMAX= 21 IZMAX= 21 IXMIN= -21 IYMIN= -21 IZMIN= -21 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 90 to avoid them WARNING: aliasing errors must be expected set NGY to 90 to avoid them WARNING: aliasing errors must be expected set NGZ to 90 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 226426. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25839. kBytes fftplans : 24743. kBytes grid : 63739. kBytes one-center: 605. kBytes wavefun : 81500. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 43 NGY = 43 NGZ = 43 (NGX =140 NGY =140 NGZ =140) gives a total of 79507 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 692.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2580 Maximum index for augmentation-charges 458 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.132 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3930473E+04 (-0.2903341E+05) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -20316.16750996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.95106706 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.04116934 eigenvalues EBANDS = -2538.74033952 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3930.47287325 eV energy without entropy = 3930.43170391 energy(sigma->0) = 3930.45915013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.4990151E+04 (-0.4805640E+04) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -20316.16750996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.95106706 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.02961884 eigenvalues EBANDS = -7528.87997887 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1059.67831660 eV energy without entropy = -1059.70793545 energy(sigma->0) = -1059.68818955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.4682461E+03 (-0.4631521E+03) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -20316.16750996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.95106706 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06361874 eigenvalues EBANDS = -7997.16006262 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1527.92440045 eV energy without entropy = -1527.98801919 energy(sigma->0) = -1527.94560670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1191709E+02 (-0.1186058E+02) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -20316.16750996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.95106706 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06519234 eigenvalues EBANDS = -8009.07873044 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1539.84149468 eV energy without entropy = -1539.90668701 energy(sigma->0) = -1539.86322546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.4028072E+00 (-0.4022251E+00) number of electron 692.0000078 magnetization augmentation part 33.1369006 magnetization Broyden mixing: rms(total) = 0.63026E+01 rms(broyden)= 0.62957E+01 rms(prec ) = 0.72897E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -20316.16750996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.95106706 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06521632 eigenvalues EBANDS = -8009.48156161 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1540.24430186 eV energy without entropy = -1540.30951818 energy(sigma->0) = -1540.26604063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.9175331E+02 (-0.1743503E+02) number of electron 692.0000077 magnetization augmentation part 29.9460656 magnetization Broyden mixing: rms(total) = 0.34313E+01 rms(broyden)= 0.34297E+01 rms(prec ) = 0.38070E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 1.3913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -21270.58303366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2517.32681872 PAW double counting = 36343.80078491 -36478.33237579 entropy T*S EENTRO = 0.05663717 eigenvalues EBANDS = -7006.12120028 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1448.49099129 eV energy without entropy = -1448.54762846 energy(sigma->0) = -1448.50987035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1827021E+02 (-0.4942713E+01) number of electron 692.0000074 magnetization augmentation part 30.0436298 magnetization Broyden mixing: rms(total) = 0.15975E+01 rms(broyden)= 0.15971E+01 rms(prec ) = 0.17156E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5424 0.9766 2.1081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -21811.67778998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2548.12261973 PAW double counting = 50883.94573406 -51022.12166481 entropy T*S EENTRO = 0.05461457 eigenvalues EBANDS = -6473.90566940 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1430.22077819 eV energy without entropy = -1430.27539276 energy(sigma->0) = -1430.23898305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1775733E+01 (-0.1050058E+01) number of electron 692.0000072 magnetization augmentation part 29.6916952 magnetization Broyden mixing: rms(total) = 0.58706E+00 rms(broyden)= 0.58676E+00 rms(prec ) = 0.63349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5601 2.3704 0.9605 1.3492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -22087.17541958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.93039959 PAW double counting = 61865.96943214 -62006.40516830 entropy T*S EENTRO = 0.05187039 eigenvalues EBANDS = -6212.17753687 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.44504500 eV energy without entropy = -1428.49691539 energy(sigma->0) = -1428.46233513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.5122000E-01 (-0.1345230E+00) number of electron 692.0000072 magnetization augmentation part 29.4857766 magnetization Broyden mixing: rms(total) = 0.19907E+00 rms(broyden)= 0.19877E+00 rms(prec ) = 0.23576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 2.3679 1.6879 0.9227 0.9227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -22131.00886664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.36641437 PAW double counting = 65687.79285129 -65827.62294305 entropy T*S EENTRO = 0.05614935 eigenvalues EBANDS = -6172.33880794 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39382500 eV energy without entropy = -1428.44997435 energy(sigma->0) = -1428.41254145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.3632180E-02 (-0.3464868E-01) number of electron 692.0000072 magnetization augmentation part 29.5730062 magnetization Broyden mixing: rms(total) = 0.74106E-01 rms(broyden)= 0.73968E-01 rms(prec ) = 0.10176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3779 2.3135 1.7536 0.8842 0.9692 0.9692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -22126.87589740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2568.98420105 PAW double counting = 66236.79338516 -66376.01520224 entropy T*S EENTRO = 0.05164046 eigenvalues EBANDS = -6176.68969749 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39019282 eV energy without entropy = -1428.44183328 energy(sigma->0) = -1428.40740631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.6521632E-02 (-0.8740084E-02) number of electron 692.0000072 magnetization augmentation part 29.6018203 magnetization Broyden mixing: rms(total) = 0.40692E-01 rms(broyden)= 0.40612E-01 rms(prec ) = 0.63922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 2.2674 1.8227 1.2185 0.9083 0.9083 0.7795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -22129.96638635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.00002549 PAW double counting = 66242.69178129 -66381.81403494 entropy T*S EENTRO = 0.05269164 eigenvalues EBANDS = -6173.72216921 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39671445 eV energy without entropy = -1428.44940609 energy(sigma->0) = -1428.41427833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1111774E-02 (-0.1263593E-02) number of electron 692.0000072 magnetization augmentation part 29.5891864 magnetization Broyden mixing: rms(total) = 0.23303E-01 rms(broyden)= 0.23283E-01 rms(prec ) = 0.40467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3798 2.2914 2.2914 1.2562 1.2562 0.9464 0.9464 0.6705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -22136.35462609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.26342390 PAW double counting = 66220.19214188 -66359.30644995 entropy T*S EENTRO = 0.05130843 eigenvalues EBANDS = -6167.60500202 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39782622 eV energy without entropy = -1428.44913466 energy(sigma->0) = -1428.41492904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) : 0.8081297E-03 (-0.6260783E-03) number of electron 692.0000072 magnetization augmentation part 29.5866843 magnetization Broyden mixing: rms(total) = 0.11139E-01 rms(broyden)= 0.11127E-01 rms(prec ) = 0.20800E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 2.5265 2.5265 1.5215 0.9685 0.9685 1.0899 1.0899 0.6537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -22143.38929694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.51486067 PAW double counting = 66211.85640092 -66350.91596015 entropy T*S EENTRO = 0.05101393 eigenvalues EBANDS = -6160.87541415 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39701810 eV energy without entropy = -1428.44803202 energy(sigma->0) = -1428.41402274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1640070E-02 (-0.3325784E-03) number of electron 692.0000072 magnetization augmentation part 29.5854191 magnetization Broyden mixing: rms(total) = 0.68037E-02 rms(broyden)= 0.67940E-02 rms(prec ) = 0.10935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4495 2.9352 2.5484 1.6089 1.2064 1.2064 0.9632 0.9632 0.9637 0.6505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -22147.50718847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.66053362 PAW double counting = 66183.84463097 -66322.89843838 entropy T*S EENTRO = 0.05026017 eigenvalues EBANDS = -6156.90655357 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39537802 eV energy without entropy = -1428.44563820 energy(sigma->0) = -1428.41213142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.5510747E-03 (-0.1416311E-03) number of electron 692.0000072 magnetization augmentation part 29.5853670 magnetization Broyden mixing: rms(total) = 0.42001E-02 rms(broyden)= 0.41931E-02 rms(prec ) = 0.64989E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4606 3.3922 2.4306 1.7761 1.3485 1.0177 1.0177 1.0447 0.9629 0.9629 0.6525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -22148.57829182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.68850206 PAW double counting = 66161.10788790 -66300.16327784 entropy T*S EENTRO = 0.04983453 eigenvalues EBANDS = -6155.86085941 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39482695 eV energy without entropy = -1428.44466148 energy(sigma->0) = -1428.41143846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1872196E-03 (-0.2455443E-04) number of electron 692.0000072 magnetization augmentation part 29.5845791 magnetization Broyden mixing: rms(total) = 0.25473E-02 rms(broyden)= 0.25451E-02 rms(prec ) = 0.42158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4894 3.7354 2.3583 2.1141 1.4355 1.0978 1.0978 0.9793 0.9793 0.9670 0.9670 0.6523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -22149.13137773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.70506689 PAW double counting = 66158.82391217 -66297.88045487 entropy T*S EENTRO = 0.04956301 eigenvalues EBANDS = -6155.32272683 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39463973 eV energy without entropy = -1428.44420275 energy(sigma->0) = -1428.41116074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.8689611E-04 (-0.3783451E-05) number of electron 692.0000072 magnetization augmentation part 29.5844851 magnetization Broyden mixing: rms(total) = 0.12951E-02 rms(broyden)= 0.12936E-02 rms(prec ) = 0.25947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5496 4.1027 2.4920 2.4920 1.5032 1.5032 0.6532 0.9668 0.9668 1.0252 1.0252 0.9323 0.9323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -22149.17349526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.69874332 PAW double counting = 66157.14964781 -66296.20714119 entropy T*S EENTRO = 0.04918164 eigenvalues EBANDS = -6155.27286678 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39455283 eV energy without entropy = -1428.44373448 energy(sigma->0) = -1428.41094672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) : 0.4217473E-04 (-0.3196583E-05) number of electron 692.0000072 magnetization augmentation part 29.5845676 magnetization Broyden mixing: rms(total) = 0.78968E-03 rms(broyden)= 0.78812E-03 rms(prec ) = 0.16760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5939 4.5733 2.7999 2.4413 1.7733 1.4133 1.1381 1.1381 0.6535 0.9547 0.9547 0.9764 0.9521 0.9521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -22149.08703030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.68799823 PAW double counting = 66157.58355033 -66296.64080391 entropy T*S EENTRO = 0.04878781 eigenvalues EBANDS = -6155.34839045 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39451066 eV energy without entropy = -1428.44329847 energy(sigma->0) = -1428.41077326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) : 0.1846450E-04 (-0.4856775E-05) number of electron 692.0000072 magnetization augmentation part 29.5848218 magnetization Broyden mixing: rms(total) = 0.62239E-03 rms(broyden)= 0.62067E-03 rms(prec ) = 0.11983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5686 4.6750 2.9372 2.4633 1.7951 1.4006 1.1752 1.1752 0.6533 0.9675 0.9675 0.9297 0.9297 0.9454 0.9454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -22148.95058521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.67910002 PAW double counting = 66158.67044310 -66297.72698125 entropy T*S EENTRO = 0.04840808 eigenvalues EBANDS = -6155.47625457 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39449220 eV energy without entropy = -1428.44290028 energy(sigma->0) = -1428.41062822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.6791823E-05 (-0.2778752E-05) number of electron 692.0000072 magnetization augmentation part 29.5848218 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961513 -Hartree energ DENC = -22148.96101843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.68012315 PAW double counting = 66160.34304351 -66299.39993192 entropy T*S EENTRO = 0.04819044 eigenvalues EBANDS = -6155.46626979 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39448540 eV energy without entropy = -1428.44267584 energy(sigma->0) = -1428.41054888 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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-------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3838.85244 87.32604 -2992.40964 -192.47824 2262.87032 1106.67211 Hartree 5986.26377 9654.55168 6508.06539 -318.75419 1154.20911 198.20002 E(xc) -2775.07397 -2776.70216 -2774.49179 1.00381 5.79822 4.86392 Local -10783.21443-18470.70658-12211.26551 538.81916 -3345.41598 -1225.17532 n-local -1264.47784 -1261.93329 -1260.96552 -8.26810 0.02921 -5.25834 augment 136.95804 139.15775 140.66659 -0.37116 2.28985 0.26365 Kinetic 11634.61910 11714.30335 11673.26383 -17.25550 -81.04745 -74.01623 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 1.0397743 -9.1856556 -12.3191075 2.6957843 -1.2667289 5.5498132 in kB 0.6849397 -6.0509474 -8.1150736 1.7758176 -0.8344434 3.6558770 external PRESSURE = -4.4936938 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.066634 -0.039887 0.051055 10.23754 7.69383 0.77762 -0.001034 0.006225 -0.002534 11.97243 9.43125 0.84810 0.074016 0.016060 0.055368 10.09342 11.48547 11.04184 0.004342 -0.004750 -0.002093 8.36248 9.74076 10.93820 -0.079121 -0.014003 -0.068651 1.24045 11.84666 0.10271 0.099424 -0.016288 -0.038984 1.80119 12.53622 2.42270 0.177173 -0.000530 0.033788 11.02104 13.06755 3.24960 -0.093360 0.019258 0.033580 10.46281 12.27780 0.97741 -0.169008 -0.003156 -0.034356 1.46838 1.83592 7.60855 0.102415 0.074813 -0.013557 10.86951 12.22248 7.70730 -0.087789 -0.064865 0.012966 9.75937 1.11517 11.93892 -0.101353 -0.029351 -0.036148 9.11749 1.89178 0.71200 -0.184135 -0.014098 0.029323 13.21962 2.68215 1.64339 0.097917 0.020949 0.045442 0.48404 1.85706 12.88591 0.192585 -0.001350 -0.028314 8.92656 4.06760 1.18318 0.006024 -0.006457 -0.002278 7.02094 5.24572 2.22872 -0.064282 0.045604 -0.025957 8.45605 4.13961 6.12659 -0.009198 0.004224 0.001158 10.34586 2.90203 5.07192 0.073755 -0.044641 0.026271 7.22988 9.10298 7.22053 0.104030 0.062795 -0.013167 3.13236 6.15360 7.16738 -0.122730 -0.061932 0.014411 1.11861 10.14305 9.28799 -0.054985 -0.020131 -0.020562 13.36405 12.13555 9.93700 -0.197752 0.008475 -0.035247 3.57367 0.32800 11.54012 0.048155 0.022566 0.022439 4.73689 11.68150 11.03311 0.169849 -0.023467 0.050184 13.16311 3.36674 11.21657 -0.015624 -0.003460 0.012238 11.45287 3.42694 9.42175 -0.172874 -0.023624 0.023310 1.17302 5.01049 6.92319 0.016262 -0.002495 -0.003530 2.89801 4.40481 8.57956 0.161248 0.026717 -0.017160 11.76875 7.28843 3.71888 0.012000 -0.018334 -0.033972 9.68843 8.42553 8.21666 -0.017512 0.015792 0.035172 7.76277 10.64479 2.44746 -0.006659 0.002477 0.000498 6.33948 12.53901 1.72804 -0.039977 0.004515 -0.048187 7.81542 1.43119 5.00456 0.000306 0.012483 0.002118 9.24831 13.00112 5.73100 0.043067 -0.010107 0.055633 3.98475 2.70374 3.03765 -0.020998 0.018750 0.019619 2.81795 3.44900 0.96009 -0.114069 0.081895 0.009806 5.85255 1.54119 12.04995 0.023993 -0.016232 -0.010213 7.03609 0.86388 0.62324 0.118659 -0.071571 -0.007454 11.22045 6.63279 10.34206 -0.101293 -0.033031 -0.078706 3.74187 2.87672 12.19886 -0.044532 0.018464 -0.024012 ----------------------------------------------------------------------------------- total drift: -0.037919 -0.053169 0.024458 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.3944854034 eV energy without entropy= -1428.4426758417 energy(sigma->0) = -1428.41054888 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.1860305E+00 (-0.2229137E+01) number of electron 692.0000067 magnetization augmentation part 29.4765003 magnetization free energy = -0.142820846173E+04 energy without entropy= -0.142825908587E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.5823224E-01 (-0.8511248E-01) number of electron 692.0000067 magnetization augmentation part 29.4777589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9073 0.9073 free energy = -0.142826669397E+04 energy without entropy= -0.142831512442E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1026403E-01 (-0.2403445E-02) number of electron 692.0000067 magnetization augmentation part 29.4715944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 1.0922 1.6904 free energy = -0.142825642994E+04 energy without entropy= -0.142830566802E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.2792292E-02 (-0.1620280E-02) number of electron 692.0000067 magnetization augmentation part 29.4654182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3371 2.1231 0.9441 0.9441 free energy = -0.142825363765E+04 energy without entropy= -0.142830211914E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.3012257E-04 (-0.2971853E-03) number of electron 692.0000067 magnetization augmentation part 29.4714683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 2.3685 1.1166 1.1166 0.6808 free energy = -0.142825360753E+04 energy without entropy= -0.142830276140E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.2193792E-04 (-0.6617574E-04) number of electron 692.0000067 magnetization augmentation part 29.4744709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2256 2.2506 1.1599 1.1599 0.8713 0.6862 free energy = -0.142825358559E+04 energy without entropy= -0.142830235633E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.3052724E-04 (-0.1119579E-04) number of electron 692.0000067 magnetization augmentation part 29.4733468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2954 2.4586 1.3961 1.3961 0.9408 0.9408 0.6400 free energy = -0.142825355506E+04 energy without entropy= -0.142830241559E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.8154318E-05 (-0.3505893E-05) number of electron 692.0000067 magnetization augmentation part 29.4733468 magnetization free energy = -0.142825354691E+04 energy without entropy= -0.142830240947E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0859 2 -55.1796 3 -55.2004 4 -57.1119 5 -55.0495 6 -55.2518 7 -55.2664 8 -55.1516 9 -57.1884 10 -57.2104 11 -55.2997 12 -54.3825 13 -54.2703 14 -55.8333 15 -54.3202 16 -54.4331 17 -55.6500 18 -54.2137 19 -54.3114 20 -55.3712 21 -54.3741 22 -54.2060 23 -57.3889 24 -55.5214 25 -55.5214 26 -57.4341 27 -55.4156 28 -55.5290 29 -55.4950 30 -55.3313 31 -57.3606 32 -57.4135 33 -55.2927 34 -54.0897 35 -54.0380 36 -55.3961 37 -53.8348 38 -54.1012 39 -55.5361 40 -54.0814 41 -54.2547 42 -55.2134 43 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alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.8949 2.00000 2 -22.7117 2.00000 3 -22.6985 2.00000 4 -22.6525 2.00000 5 -22.5763 2.00000 6 -22.5073 2.00000 7 -22.4667 2.00000 8 -22.4219 2.00000 9 -22.3447 2.00000 10 -22.3414 2.00000 11 -22.3167 2.00000 12 -22.2846 2.00000 13 -22.2388 2.00000 14 -22.1577 2.00000 15 -22.1434 2.00000 16 -21.9241 2.00000 17 -21.8921 2.00000 18 -21.8465 2.00000 19 -21.8248 2.00000 20 -21.7260 2.00000 21 -21.6553 2.00000 22 -21.6233 2.00000 23 -21.5642 2.00000 24 -21.5263 2.00000 25 -21.2698 2.00000 26 -20.2553 2.00000 27 -19.9251 2.00000 28 -19.8614 2.00000 29 -19.8474 2.00000 30 -19.7388 2.00000 31 -19.7066 2.00000 32 -19.7065 2.00000 33 -19.6789 2.00000 34 -19.6335 2.00000 35 -19.3400 2.00000 36 -18.1510 2.00000 37 -18.1018 2.00000 38 -17.9699 2.00000 39 -17.9538 2.00000 40 -17.7132 2.00000 41 -17.2795 2.00000 42 -17.1234 2.00000 43 -17.0910 2.00000 44 -16.9596 2.00000 45 -16.8750 2.00000 46 -16.8224 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 10.140 13.483 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.483 17.928 -0.001 -0.003 -0.004 0.005 0.009 0.015 -0.001 -0.001 -4.301 0.005 -0.003 8.416 -0.008 0.004 -0.002 -0.003 0.005 -4.288 0.002 -0.008 8.395 -0.004 -0.003 -0.004 -0.003 0.002 -4.286 0.004 -0.004 8.391 0.004 0.005 8.416 -0.008 0.004 -18.601 0.013 -0.004 0.007 0.009 -0.008 8.395 -0.004 0.013 -18.569 0.011 0.011 0.015 0.004 -0.004 8.391 -0.004 0.011 -18.560 total augmentation occupancy for first ion, spin component: 1 9.106 -4.346 -0.428 -0.031 -0.302 -0.101 -0.004 -0.068 -4.346 2.225 0.272 0.053 0.234 0.065 0.003 0.045 -0.428 0.272 1.881 -0.199 0.246 0.203 -0.039 0.035 -0.031 0.053 -0.199 1.400 0.211 -0.039 0.119 0.028 -0.302 0.234 0.246 0.211 1.530 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -24.5572167 -14.9946148 -15.1738475 -0.0674453 0.7456949 4.1980837 in kB -16.1767904 -9.8775339 -9.9956015 -0.0444288 0.4912181 2.7654405 external PRESSURE = -12.0166419 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.001934 -0.016540 0.017893 9.68759 8.42629 8.21836 -0.002536 0.019433 -0.015103 7.76245 10.64491 2.44749 -0.008761 -0.074040 -0.045679 6.33755 12.53923 1.72571 0.010763 0.026163 0.028610 7.81543 1.43179 5.00466 0.003312 0.056151 0.035791 9.25039 13.00063 5.73369 -0.004178 -0.031663 -0.015126 3.98374 2.70465 3.03860 -0.059613 0.042902 0.064206 2.81245 3.45296 0.96056 0.056529 -0.027758 -0.011251 5.85371 1.54041 12.04946 0.070727 -0.048268 -0.087175 7.04181 0.86043 0.62288 -0.046793 0.027828 0.011652 11.21556 6.63119 10.33826 0.010853 -0.007391 0.010269 3.73972 2.87762 12.19770 -0.064772 0.032706 -0.027904 ----------------------------------------------------------------------------------- total drift: -0.024270 -0.033019 0.027489 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.2535469084 eV energy without entropy= -1428.3024094654 energy(sigma->0) = -1428.26983443 d Force =-0.1363613E+00[-0.406E+00, 0.133E+00] d Energy =-0.1409385E+00 0.458E-02 d Force = 0.9968027E+02[ 0.981E+02, 0.101E+03] d Ewald = 0.9967206E+02 0.821E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.140938 1 .order 0.136361 -0.133498 0.406221 (g-gl).g = 0.133E+00 g.g = 0.133E+00 gl.gl = 0.000E+00 g(Force) = 0.133E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.23812 (harmonic = 0.24735) maximal distance =0.00302589 next E = -1428.410318 (d E = -0.01583) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1316133E+00 (-0.1295489E+01) number of electron 692.0000070 magnetization augmentation part 29.5560639 magnetization free energy = -0.142838516832E+04 energy without entropy= -0.142843227766E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.3242511E-01 (-0.4718223E-01) number of electron 692.0000070 magnetization augmentation part 29.5570089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9482 0.9482 free energy = -0.142841759342E+04 energy without entropy= -0.142846588199E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.5832601E-02 (-0.1405194E-02) number of electron 692.0000070 magnetization augmentation part 29.5594541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 1.0870 1.7122 free energy = -0.142841176082E+04 energy without entropy= -0.142845958529E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1438297E-02 (-0.8351512E-03) number of electron 692.0000070 magnetization augmentation part 29.5628106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3300 2.1186 0.9357 0.9357 free energy = -0.142841032252E+04 energy without entropy= -0.142845867647E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1481337E-04 (-0.1587218E-03) number of electron 692.0000070 magnetization augmentation part 29.5587930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3204 2.3788 1.1192 1.1192 0.6643 free energy = -0.142841030771E+04 energy without entropy= -0.142845815662E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.5374124E-05 (-0.3343039E-04) number of electron 692.0000070 magnetization augmentation part 29.5565068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2307 2.2726 1.2045 1.2045 0.7921 0.6797 free energy = -0.142841030233E+04 energy without entropy= -0.142845832190E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1469933E-04 (-0.5924856E-05) number of electron 692.0000070 magnetization augmentation part 29.5572539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2860 2.4237 1.3969 1.3969 0.9301 0.9301 0.6380 free energy = -0.142841028764E+04 energy without entropy= -0.142845824418E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- eigenvalue-minimisations : 672 total 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.485 17.929 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.302 0.005 -0.003 8.417 -0.008 0.004 -0.002 -0.003 0.005 -4.288 0.002 -0.008 8.395 -0.004 -0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.392 0.004 0.006 8.417 -0.008 0.004 -18.603 0.013 -0.004 0.007 0.009 -0.008 8.395 -0.004 0.013 -18.570 0.011 0.011 0.015 0.004 -0.004 8.392 -0.004 0.011 -18.562 total augmentation occupancy for first ion, spin component: 1 9.153 -4.374 -0.443 -0.026 -0.305 -0.104 -0.003 -0.069 -4.374 2.241 0.281 0.050 0.236 0.066 0.002 0.045 -0.443 0.281 1.887 -0.199 0.248 0.204 -0.039 0.035 -0.026 0.050 -0.199 1.401 0.210 -0.039 0.119 0.027 -0.305 0.236 0.248 0.210 1.532 0.035 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.2288347 -10.6386439 -13.0537425 2.0143080 -0.7921837 5.2321214 in kB -3.4444361 -7.0080871 -8.5990061 1.3269027 -0.5218421 3.4466011 external PRESSURE = -6.3505098 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.032677 -0.004841 0.006949 10.52025 1.48713 12.61688 -0.026195 -0.019948 -0.041982 10.15925 1.93058 0.41459 -0.108691 0.004522 0.041258 11.12562 2.39560 1.30346 0.041222 -0.002964 -0.018631 12.46675 2.36323 0.92642 0.018109 0.017219 0.031378 12.83539 1.89449 13.14219 0.111299 -0.007799 -0.045957 9.73958 3.38465 3.06436 0.021984 -0.017433 -0.031079 8.79634 4.02922 2.26024 -0.018386 0.003449 0.024869 7.73354 4.71113 2.85399 -0.032488 0.023929 -0.035209 7.60510 4.75299 4.23894 -0.013536 0.015828 0.025481 8.54476 4.09191 5.03990 -0.002526 -0.000709 -0.021259 9.60145 3.40621 4.45868 0.009509 -0.011531 0.039029 5.38279 5.37905 5.40657 -0.136053 -0.131963 -0.019591 5.10873 6.51815 6.35404 -0.020914 0.003301 0.022966 6.21453 7.37326 6.34469 0.003111 -0.039773 -0.026132 7.15027 6.88334 5.31577 0.221932 0.116079 -0.094908 6.36120 8.45146 7.21127 0.081024 0.040726 -0.014334 5.29753 8.66041 8.07254 0.039676 -0.022481 -0.016610 4.14743 7.87397 8.03284 0.000771 0.039280 0.025221 4.02182 6.77227 7.18616 -0.082985 -0.040541 0.008761 3.15302 8.50030 8.94214 -0.318138 -0.092617 0.069965 5.09995 9.75774 9.04699 0.181820 0.124140 0.043513 3.04917 10.78967 10.01743 -0.045368 -0.008173 -0.002436 1.68859 10.94424 9.74519 0.008757 -0.011446 -0.008737 1.02456 12.11323 10.09706 -0.121635 0.017483 -0.025719 1.72301 13.19372 10.63697 0.043153 0.017649 0.016500 3.04966 12.99637 11.02512 -0.007534 0.002849 0.003927 3.70231 11.79958 10.74115 0.111999 -0.022770 0.027628 1.48407 3.64637 10.05504 0.108395 -0.002793 0.106605 0.09125 3.06755 10.20730 -0.008744 -0.006628 -0.000754 12.50482 3.59428 9.21865 -0.088802 -0.031061 0.026256 12.90021 4.30719 8.14077 -0.007646 -0.008181 -0.048877 0.90083 4.53280 7.86287 0.035560 -0.020416 0.006686 1.85116 4.18825 8.75870 0.059745 0.009970 -0.013487 11.02202 5.87207 7.92855 -0.069379 0.007554 0.055864 10.81622 6.99731 7.01383 -0.015866 0.028208 0.005484 11.45869 6.71171 5.80128 0.002226 -0.006741 0.012373 12.24204 5.46812 5.99026 0.094245 -0.075616 -0.101251 11.33568 7.53685 4.68698 0.022315 -0.012891 -0.018322 10.58093 8.68383 4.90178 0.019736 -0.016686 0.001098 10.06065 9.01607 6.15390 0.009474 0.013455 -0.012406 10.13718 8.18089 7.25508 -0.015341 0.012228 0.020452 9.28857 10.26426 6.02859 -0.030465 0.037781 0.050682 10.05050 9.66710 3.92311 0.005543 -0.007642 -0.022064 8.57380 11.69606 4.14675 -0.002755 -0.013937 -0.006902 7.78294 11.58276 3.00043 0.001914 0.015991 0.008452 6.99155 12.65440 2.59016 -0.012867 -0.010615 -0.028505 6.99465 0.36899 3.33781 0.010838 0.023269 0.017833 7.83045 0.49579 4.45086 0.009656 -0.017961 0.002699 8.62093 12.90556 4.84973 0.021605 0.011054 0.036812 5.55573 1.72898 1.94369 -0.036874 0.020603 0.010419 4.37047 2.45800 2.04899 0.002834 -0.000238 0.000101 3.73373 2.86840 0.88315 -0.081906 0.051620 0.005070 4.25594 2.55087 13.09845 0.016312 -0.011628 -0.016238 5.43719 1.81732 13.01744 -0.018011 0.009180 -0.002956 6.10436 1.41451 0.70047 0.074456 -0.047874 -0.009515 12.00058 6.88447 10.95103 -0.057105 -0.018715 -0.025564 3.38141 8.49100 1.83648 0.024569 0.003024 0.024605 6.15583 2.14911 8.83289 0.040627 0.029331 -0.000977 8.36046 7.44219 12.36175 -0.022491 -0.038821 -0.010878 13.32207 13.01541 4.39463 0.016878 0.003628 0.030897 12.22158 1.05371 10.90312 0.017357 0.012289 -0.035492 6.68648 5.63218 4.89637 -0.024844 0.048168 -0.000703 3.74890 9.66678 9.48166 0.022994 -0.040365 0.001665 11.98602 5.03677 7.33532 -0.056104 -0.013058 -0.032045 9.26389 10.57794 4.66658 -0.002927 -0.003664 0.029366 3.76431 11.09526 6.71820 -0.056201 -0.015671 0.016961 12.11429 4.86935 12.11303 -0.012008 -0.001838 -0.014736 12.46800 8.98698 10.07266 -0.011525 -0.009265 -0.004460 3.08369 6.24035 2.44051 0.001937 0.009837 0.012450 3.30657 10.49179 0.60505 0.004673 -0.008269 0.007639 12.19477 11.47614 12.64042 0.047199 0.034633 -0.005494 7.72691 1.04636 10.18242 -0.006693 0.024390 0.021153 4.77089 3.82593 7.97439 0.034768 -0.015659 0.013665 9.71364 5.74310 13.28212 -0.035541 0.030045 -0.017465 6.45100 8.42111 11.40089 -0.000284 -0.047558 -0.019039 10.88245 2.76879 2.61540 0.058325 -0.046201 0.012707 11.88714 11.28365 5.04950 0.004074 -0.003685 0.013535 1.49734 1.27443 4.57620 -0.021446 -0.023197 0.029684 10.29405 13.31181 10.31216 0.044787 0.013493 -0.011822 2.24442 3.72019 11.02848 0.014456 0.015025 -0.058022 1.22845 1.01187 10.84093 0.049143 0.014954 0.009824 4.68529 4.42730 5.11813 -0.000738 0.051354 0.030508 8.14411 7.44440 4.87202 -0.045526 -0.032396 0.001606 2.01318 8.09803 9.15439 0.049196 0.027350 0.003485 5.91179 10.59961 9.38899 -0.011061 -0.054225 -0.048663 6.16993 1.44117 3.14691 0.006897 0.009693 -0.007303 10.47022 5.66547 9.00867 -0.015510 0.014356 -0.013800 12.99256 4.90455 5.21186 -0.029157 0.007395 0.033766 8.73473 10.88301 6.93444 0.001024 0.011056 -0.007822 10.19113 9.68581 2.71494 0.008864 -0.007675 0.010918 1.34301 9.91417 11.91777 0.003435 0.030583 -0.008559 1.03685 5.26715 0.46658 -0.006555 -0.032157 0.014018 5.20325 10.36251 2.41098 0.039746 0.026534 -0.029067 5.35849 11.62541 4.54431 0.046453 0.038280 -0.008794 2.20505 9.20988 6.19038 -0.045282 -0.023490 0.032020 2.06195 7.93560 4.05903 -0.052019 -0.040408 0.009693 6.46518 11.56599 6.70095 0.076181 -0.032009 -0.011603 7.48380 0.08821 7.70642 0.123491 0.002794 0.014701 3.58989 1.72631 8.49675 -0.073434 0.034264 0.020522 2.56558 13.14904 7.49500 -0.119460 -0.006539 0.004662 5.34201 6.19368 9.68861 -0.046378 0.027430 -0.038533 8.89394 3.29920 11.85829 0.049142 -0.021804 0.041723 10.23752 7.69390 0.77759 0.000472 -0.019198 0.019576 11.97328 9.43143 0.84874 0.058186 0.019966 0.036663 10.09347 11.48541 11.04181 0.002596 0.021029 -0.023570 8.36157 9.74060 10.93741 -0.061330 -0.020116 -0.049598 1.24160 11.84647 0.10226 0.092941 -0.010629 -0.026148 1.80322 12.53621 2.42309 0.123219 -0.002081 0.015422 11.01997 13.06777 3.24998 -0.089884 0.016368 0.023865 10.46087 12.27777 0.97702 -0.112126 0.001760 -0.015432 1.46956 1.83678 7.60839 0.069037 0.048021 -0.016381 10.86850 12.22174 7.70744 -0.063378 -0.043440 0.014648 9.75820 1.11483 11.93851 -0.093072 -0.026467 -0.025340 9.11537 1.89162 0.71234 -0.124548 -0.012966 0.010988 13.22075 2.68239 1.64391 0.092818 0.014881 0.032364 0.48625 1.85704 12.88559 0.122610 0.001845 -0.011049 8.92663 4.06752 1.18316 0.007997 -0.003364 -0.029775 7.02020 5.24625 2.22843 -0.054779 0.038759 -0.012772 8.45594 4.13966 6.12660 -0.011860 0.005749 0.030632 10.34671 2.90151 5.07222 0.057488 -0.033568 0.009195 7.23108 9.10370 7.22038 0.078762 0.038921 -0.018313 3.13095 6.15288 7.16755 -0.090037 -0.033551 0.018243 1.11797 10.14281 9.28776 -0.066065 -0.030436 -0.024632 13.36178 12.13565 9.93660 -0.118790 0.006111 -0.022752 3.57422 0.32826 11.54037 0.058072 0.026758 0.029786 4.73884 11.68123 11.03368 0.105225 -0.018190 0.030630 13.16293 3.36670 11.21671 -0.014632 -0.001245 0.009083 11.45089 3.42667 9.42202 -0.098506 -0.011868 0.009989 1.17321 5.01046 6.92315 0.027195 0.014431 -0.038626 2.89986 4.40512 8.57936 0.113551 0.013546 -0.000183 11.76889 7.28822 3.71849 0.008517 -0.017879 -0.021587 9.68823 8.42571 8.21706 -0.013919 0.016678 0.023243 7.76270 10.64482 2.44747 -0.007015 -0.015457 -0.010503 6.33902 12.53906 1.72749 -0.027791 0.009857 -0.029976 7.81542 1.43133 5.00458 0.001016 0.022842 0.010012 9.24880 13.00100 5.73164 0.031800 -0.015291 0.038647 3.98451 2.70396 3.03788 -0.030357 0.024503 0.030066 2.81664 3.44995 0.96020 -0.072949 0.055319 0.004691 5.85283 1.54100 12.04983 0.035164 -0.023888 -0.028403 7.03745 0.86306 0.62316 0.078908 -0.047707 -0.002950 11.21928 6.63241 10.34115 -0.074197 -0.026675 -0.057105 3.74136 2.87694 12.19859 -0.049524 0.021956 -0.025071 ----------------------------------------------------------------------------------- total drift: -0.023528 -0.045082 0.033549 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4102853714 eV energy without entropy= -1428.4582095432 energy(sigma->0) = -1428.42626010 d Force = 0.1546761E+00[-0.141E-03, 0.309E+00] d Energy = 0.1567385E+00-0.206E-02 d Force =-0.7566258E+02[-0.766E+02,-0.748E+02] d Ewald =-0.7565898E+02-0.360E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1195014E-01 (-0.5005205E+00) number of electron 692.0000071 magnetization augmentation part 29.5296864 magnetization free energy = -0.142842223777E+04 energy without entropy= -0.142847150907E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.8340180E-02 (-0.1340420E-01) number of electron 692.0000071 magnetization augmentation part 29.5413727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8040 0.8040 free energy = -0.142843057795E+04 energy without entropy= -0.142847908946E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.2027213E-02 (-0.5988408E-03) number of electron 692.0000071 magnetization augmentation part 29.5300634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2473 0.8985 1.5961 free energy = -0.142842855074E+04 energy without entropy= -0.142847755124E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.3004238E-03 (-0.5067704E-03) number of electron 692.0000071 magnetization augmentation part 29.5294776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3081 2.1544 0.8850 0.8850 free energy = -0.142842825031E+04 energy without entropy= -0.142847745369E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) : 0.4816172E-04 (-0.5223788E-04) number of electron 692.0000071 magnetization augmentation part 29.5313641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2854 2.3638 0.9847 0.9847 0.8085 free energy = -0.142842820215E+04 energy without entropy= -0.142847768308E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 6) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.8920375E-05 (-0.1773132E-04) number of electron 692.0000071 magnetization augmentation part 29.5319700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2520 2.3692 0.9844 0.9844 0.8458 1.0761 free energy = -0.142842819323E+04 energy without entropy= -0.142847763751E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 7) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.6983719E-05 (-0.3143023E-05) number of electron 692.0000071 magnetization augmentation part 29.5319700 magnetization free energy = -0.142842818625E+04 energy without entropy= -0.142847779736E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0958 2 -55.1819 3 -55.2022 4 -57.1190 5 -55.0453 6 -55.2506 7 -55.2665 8 -55.1516 9 -57.1923 10 -57.2147 11 -55.3036 12 -54.3865 13 -54.2720 14 -55.8230 15 -54.3240 16 -54.4393 17 -55.6342 18 -54.2123 19 -54.3120 20 -55.3554 21 -54.3677 22 -54.2028 23 -57.3815 24 -55.4885 25 -55.4858 26 -57.4317 27 -55.3858 28 -55.4929 29 -55.4581 30 -55.3043 31 -57.3641 32 -57.4082 33 -55.2745 34 -54.0805 35 -54.0357 36 -55.3898 37 -53.8380 38 -54.0994 39 -55.5280 40 -54.0862 41 -54.2570 42 -55.2043 43 -54.2202 44 -54.0801 45 -57.2689 46 -55.2931 47 -55.3710 48 -57.2616 49 -55.2381 50 -55.4424 51 -55.2137 52 -55.1567 53 -56.9138 54 -57.4515 55 -55.3270 56 -54.1628 57 -54.2495 58 -55.6556 59 -54.1276 60 -54.2248 61 -55.9424 62 -54.3511 63 -54.5226 64 -55.3623 65 -54.6322 66 -54.4776 67 -57.1804 68 -55.3464 69 -55.3483 70 -57.2466 71 -55.1869 72 -55.2919 73 -55.3381 74 -55.2675 75 -57.2864 76 -57.1332 77 -55.2442 78 -54.1112 79 -54.1679 80 -55.6952 81 -54.0736 82 -54.1289 83 -56.4113 84 -54.9828 85 -54.9841 86 -55.9937 87 -55.1427 88 -54.5761 89 -57.8318 90 -55.5578 91 -55.5623 92 -57.6819 93 -55.3688 94 -55.3986 95 -55.3786 96 -55.3590 97 -57.3069 98 -57.2563 99 -55.4045 100 -54.5024 101 -54.3919 102 -55.8202 103 -54.2717 104 -54.4781 105 -55.4185 106 -53.7428 107 -53.8053 108 -53.6064 109 -53.9380 110 -54.0036 111 -70.2157 112 -70.5763 113 -70.8582 114 -70.8200 115 -70.6378 116 -70.5265 117 -70.5439 118 -70.6327 119 -71.1470 120 -70.7586 121 -77.2358 122 -75.7976 123 -75.7705 124 -75.9001 125 -75.9609 126 -76.8347 127 -76.0641 128 -76.1708 129 -76.1233 130 -76.1240 131 -77.2805 132 -76.0589 133 -75.9123 134 -75.5151 135 -75.7187 136 -77.1568 137 -75.8281 138 -76.0014 139 -75.9945 140 -75.8588 141 -77.1060 142 -76.6612 143 -76.4181 144 -76.0269 145 -75.9549 146 -37.9247 147 -38.0720 148 -37.5769 149 -37.5892 150 -37.7072 151 -37.7168 152 -37.4407 153 -37.4606 154 -37.7189 155 -37.6022 156 -38.3715 157 -38.1700 158 -37.2551 159 -37.3738 160 -36.9192 161 -37.2368 162 -37.2825 163 -37.3651 164 -37.5362 165 -37.3885 166 -38.2424 167 -38.0773 168 -37.2080 169 -37.6663 170 -37.3600 171 -37.3749 172 -37.5910 173 -37.6895 174 -38.0106 175 -37.8277 176 -38.1431 177 -38.2294 178 -37.2246 179 -37.6153 180 -37.3187 181 -37.1422 182 -37.8284 183 -38.0535 184 -38.1725 185 -37.6843 186 -38.2935 187 -38.3280 188 -37.6688 189 -37.7026 190 -37.5622 191 -37.7762 192 -36.8451 193 -36.9949 194 -37.3049 195 -37.5323 196 -39.7922 197 -36.7692 E-fermi : -0.3405 XC(G=0): -7.3926 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 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-0.031822 0.010579 -0.029247 3.38305 8.49133 1.83858 0.008480 -0.007512 -0.053725 6.15809 2.15041 8.83254 -0.026864 0.006954 -0.041042 8.35965 7.44005 12.36149 0.005650 0.055651 0.021017 13.32297 13.01540 4.39566 0.018308 -0.000979 -0.019310 12.22274 1.05482 10.90148 -0.174467 -0.072733 0.010138 6.68560 5.63499 4.89609 -0.007374 -0.033884 -0.047142 3.74942 9.66491 9.48240 -0.019034 -0.013080 0.020178 11.98270 5.03613 7.33296 0.010396 -0.069627 0.035927 9.26333 10.57819 4.66844 0.019426 -0.036963 -0.032240 3.76093 11.09403 6.71894 0.008357 0.029862 0.003099 12.11305 4.86818 12.11236 -0.012319 -0.018505 -0.004933 12.46715 8.98687 10.07192 -0.009090 -0.009696 -0.001946 3.08385 6.24066 2.44149 0.011368 -0.014917 0.039136 3.30704 10.49214 0.60539 0.026101 0.027502 0.017924 12.19809 11.47881 12.64030 -0.038324 -0.049902 -0.045501 7.72787 1.04555 10.18446 0.058606 -0.096223 0.054939 4.76924 3.82665 7.97174 -0.068954 0.018851 -0.084981 9.71644 5.74305 13.28494 0.127252 -0.025603 0.102469 6.44832 8.42188 11.39891 -0.066999 0.068513 -0.029315 10.88693 2.76544 2.61540 -0.080626 0.040211 0.076123 11.88614 11.28133 5.04986 -0.032974 -0.067200 -0.017911 1.49977 1.27638 4.57574 0.129170 0.109937 -0.072977 10.28874 13.30916 10.31324 -0.081961 -0.029381 0.040440 2.24835 3.72140 11.02877 0.020661 0.009281 -0.010939 1.23237 1.01223 10.84183 -0.065725 0.116939 -0.026948 4.68229 4.42652 5.11889 -0.120980 -0.145920 -0.039929 8.14736 7.44582 4.86950 0.156562 0.069076 -0.090548 2.00747 8.09661 9.15631 -0.178137 -0.042050 0.046652 5.91506 10.60038 9.38772 0.163593 0.140455 0.041309 6.17000 1.44215 3.14636 0.025082 -0.003824 0.035085 10.46832 5.66601 9.00983 -0.029944 0.003788 0.004772 12.99363 4.90282 5.21092 0.074949 -0.064503 -0.064988 8.73391 10.88471 6.93530 -0.007325 0.014910 0.024637 10.19180 9.68533 2.71490 0.000715 0.002509 -0.013936 1.34318 9.91538 11.91750 0.007387 0.036933 -0.011293 1.03649 5.26561 0.46725 -0.002321 -0.018792 0.010707 5.20574 10.36411 2.40903 0.011663 0.012074 0.005972 5.36153 11.62799 4.54383 0.017759 0.012427 -0.004466 2.20211 9.20841 6.19262 -0.004014 -0.003551 -0.009675 2.05845 7.93276 4.05952 -0.002614 0.007066 0.008944 6.46950 11.56416 6.70031 0.031510 0.011194 0.004476 7.49252 0.08845 7.70740 0.008160 0.001532 0.006993 3.58566 1.72827 8.49796 -0.030169 -0.004045 0.001755 2.55701 13.14847 7.49527 0.001339 0.000316 0.005047 5.33894 6.19567 9.68613 -0.022220 -0.001420 -0.027474 8.89724 3.29754 11.86099 0.009976 0.014329 0.020254 10.23752 7.69324 0.77834 0.002608 -0.002587 0.010675 11.97710 9.43256 0.85131 0.015133 0.020657 -0.006522 10.09366 11.48618 11.04081 0.000309 -0.015690 0.001366 8.35753 9.73950 10.93405 -0.005311 -0.024193 -0.000557 1.24733 11.84572 0.10044 0.029653 0.008241 0.017820 1.81169 12.53612 2.42437 0.008770 -0.004200 -0.007848 11.01448 13.06881 3.25161 -0.032844 0.003237 -0.004546 10.45301 12.27778 0.97572 0.001254 0.006194 0.008532 1.47437 1.84019 7.60746 0.012489 0.003427 -0.018200 10.86420 12.21870 7.70830 -0.015326 -0.005665 0.011904 9.75243 1.11318 11.93677 -0.029044 0.002378 0.022999 9.10671 1.89081 0.71336 0.001234 -0.004747 -0.010984 13.22644 2.68340 1.64611 0.018770 -0.011955 -0.023821 0.49500 1.85709 12.88459 -0.012456 0.000907 0.006075 8.92707 4.06726 1.18189 -0.001584 -0.002621 0.000170 7.01671 5.24872 2.22740 -0.024815 0.016616 0.011314 8.45528 4.13998 6.12788 -0.012226 0.006186 0.014721 10.35049 2.89927 5.07311 -0.002377 0.005043 -0.027919 7.23631 9.10651 7.21938 0.032276 -0.003843 -0.026066 3.12489 6.15031 7.16857 -0.027804 0.018262 0.023275 1.11421 10.14118 9.28635 -0.029506 0.012659 -0.000286 13.35309 12.13607 9.93498 0.022147 0.005723 0.002403 3.57753 0.32979 11.54203 0.022337 -0.016349 0.000544 4.74644 11.68003 11.03591 -0.004999 -0.011468 -0.001186 13.16202 3.36658 11.21732 -0.005957 -0.005955 -0.009514 11.44351 3.42573 9.42288 0.037278 0.005746 -0.008990 1.17464 5.01100 6.92150 0.035417 0.011529 -0.037242 2.90763 4.40619 8.57902 -0.041153 -0.016467 0.028329 11.76947 7.28713 3.71694 0.004628 -0.017052 -0.000910 9.68732 8.42670 8.21870 -0.007202 0.016607 -0.002154 7.76228 10.64424 2.44705 -0.004719 -0.006481 -0.002716 6.33711 12.53955 1.72532 0.003290 0.015646 0.011855 7.81547 1.43251 5.00503 0.003686 -0.003874 -0.000884 9.25094 13.00018 5.73430 0.005599 -0.017993 0.001877 3.98286 2.70532 3.03949 -0.015579 0.014990 -0.001327 2.81145 3.45380 0.96059 -0.002519 0.010044 -0.005451 5.85473 1.53971 12.04847 0.014605 -0.012027 -0.006519 7.04298 0.85972 0.62289 -0.002656 -0.000108 0.006069 11.21429 6.63068 10.33729 0.015557 -0.000727 0.015089 3.73847 2.87819 12.19709 -0.010065 -0.001788 0.019715 ----------------------------------------------------------------------------------- total drift: -0.019321 -0.046673 0.021492 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4281862482 eV energy without entropy= -1428.4777973553 energy(sigma->0) = -1428.44472328 d Force = 0.1806690E-01[-0.178E-01, 0.539E-01] d Energy = 0.1790088E-01 0.166E-03 d Force = 0.5973404E+02[ 0.595E+02, 0.600E+02] d Ewald = 0.5973398E+02 0.628E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017901 1 .order -0.018067 -0.053897 0.017763 (g-gl).g = 0.633E-01 g.g = 0.635E-01 gl.gl = 0.133E+00 g(Force) = 0.635E-01 g(Stress)= 0.000E+00 ortho = 0.185E-03 gamma = 0.47426 trial = 0.84762 opt step = 0.63530 (harmonic = 0.63752) maximal distance =0.00655717 next E = -1428.430414 (d E = -0.02013) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1812832E-02 (-0.3133831E-01) number of electron 692.0000071 magnetization augmentation part 29.5387840 magnetization free energy = -0.142843000606E+04 energy without entropy= -0.142847934073E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.5449396E-03 (-0.8331191E-03) number of electron 692.0000071 magnetization augmentation part 29.5359489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8016 0.8016 free energy = -0.142843055100E+04 energy without entropy= -0.142848012429E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1223604E-03 (-0.3637658E-04) number of electron 692.0000071 magnetization augmentation part 29.5387312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2558 0.8887 1.6230 free energy = -0.142843042864E+04 energy without entropy= -0.142847991220E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.1361758E-04 (-0.3227632E-04) number of electron 692.0000071 magnetization augmentation part 29.5389145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3028 2.1468 0.8808 0.8808 free energy = -0.142843041503E+04 energy without entropy= -0.142847992745E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 5) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.1655739E-05 (-0.3073651E-05) number of electron 692.0000071 magnetization augmentation part 29.5389145 magnetization free energy = -0.142843041337E+04 energy without entropy= -0.142847989802E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0961 2 -55.1812 3 -55.2016 4 -57.1189 5 -55.0451 6 -55.2503 7 -55.2661 8 -55.1510 9 -57.1920 10 -57.2141 11 -55.3017 12 -54.3842 13 -54.2694 14 -55.8208 15 -54.3216 16 -54.4370 17 -55.6313 18 -54.2084 19 -54.3086 20 -55.3541 21 -54.3646 22 -54.1990 23 -57.3809 24 -55.4888 25 -55.4865 26 -57.4306 27 -55.3866 28 -55.4936 29 -55.4591 30 -55.3051 31 -57.3632 32 -57.4067 33 -55.2763 34 -54.0804 35 -54.0343 36 -55.3906 37 -53.8367 38 -54.0987 39 -55.5274 40 -54.0859 41 -54.2562 42 -55.2060 43 -54.2194 44 -54.0789 45 -57.2701 46 -55.2931 47 -55.3713 48 -57.2609 49 -55.2375 50 -55.4418 51 -55.2135 52 -55.1567 53 -56.9095 54 -57.4524 55 -55.3265 56 -54.1600 57 -54.2465 58 -55.6539 59 -54.1262 60 -54.2233 61 -55.9420 62 -54.3483 63 -54.5215 64 -55.3631 65 -54.6313 66 -54.4749 67 -57.1786 68 -55.3464 69 -55.3489 70 -57.2458 71 -55.1870 72 -55.2918 73 -55.3385 74 -55.2676 75 -57.2847 76 -57.1307 77 -55.2475 78 -54.1117 79 -54.1674 80 -55.6959 81 -54.0745 82 -54.1291 83 -56.4078 84 -54.9819 85 -54.9825 86 -55.9936 87 -55.1395 88 -54.5732 89 -57.8311 90 -55.5584 91 -55.5632 92 -57.6813 93 -55.3699 94 -55.3991 95 -55.3796 96 -55.3597 97 -57.3077 98 -57.2563 99 -55.4057 100 -54.5032 101 -54.3922 102 -55.8209 103 -54.2723 104 -54.4789 105 -55.4175 106 -53.7422 107 -53.8043 108 -53.6055 109 -53.9374 110 -54.0024 111 -70.2192 112 -70.5752 113 -70.8651 114 -70.8280 115 -70.6458 116 -70.5304 117 -70.5531 118 -70.6438 119 -71.1514 120 -70.7609 121 -77.2331 122 -75.7976 123 -75.7697 124 -75.8993 125 -75.9591 126 -76.8361 127 -76.0590 128 -76.1635 129 -76.1159 130 -76.1173 131 -77.2800 132 -76.0562 133 -75.9047 134 -75.5020 135 -75.7140 136 -77.1583 137 -75.8186 138 -75.9933 139 -75.9837 140 -75.8480 141 -77.1063 142 -76.6580 143 -76.4127 144 -76.0266 145 -75.9529 146 -37.9247 147 -38.0726 148 -37.5780 149 -37.5902 150 -37.7089 151 -37.7189 152 -37.4437 153 -37.4646 154 -37.7212 155 -37.6071 156 -38.3737 157 -38.1736 158 -37.2569 159 -37.3774 160 -36.9213 161 -37.2403 162 -37.2880 163 -37.3718 164 -37.5407 165 -37.3951 166 -38.2463 167 -38.0800 168 -37.2111 169 -37.6724 170 -37.3660 171 -37.3827 172 -37.5928 173 -37.6916 174 -38.0122 175 -37.8319 176 -38.1449 177 -38.2322 178 -37.2273 179 -37.6230 180 -37.3238 181 -37.1468 182 -37.8316 183 -38.0619 184 -38.1710 185 -37.6928 186 -38.2948 187 -38.3295 188 -37.6710 189 -37.7068 190 -37.5659 191 -37.7795 192 -36.8486 193 -36.9995 194 -37.3078 195 -37.5374 196 -39.8011 197 -36.7743 E-fermi : -0.3449 XC(G=0): -7.3915 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9605 2.00000 2 -22.6676 2.00000 3 -22.6424 2.00000 4 -22.6211 2.00000 5 -22.6028 2.00000 6 -22.5579 2.00000 7 -22.5534 2.00000 8 -22.5063 2.00000 9 -22.4373 2.00000 10 -22.4139 2.00000 11 -22.3849 2.00000 12 -22.3588 2.00000 13 -22.3303 2.00000 14 -22.2832 2.00000 15 -22.1802 2.00000 16 -22.0816 2.00000 17 -22.0636 2.00000 18 -21.9442 2.00000 19 -21.9074 2.00000 20 -21.8673 2.00000 21 -21.8538 2.00000 22 -21.8473 2.00000 23 -21.7740 2.00000 24 -21.6946 2.00000 25 -21.4507 2.00000 26 -20.2540 2.00000 27 -19.9207 2.00000 28 -19.8609 2.00000 29 -19.8486 2.00000 30 -19.7484 2.00000 31 -19.7077 2.00000 32 -19.7025 2.00000 33 -19.6750 2.00000 34 -19.6209 2.00000 35 -19.3413 2.00000 36 -18.1338 2.00000 37 -18.0638 2.00000 38 -17.9318 2.00000 39 -17.8979 2.00000 40 -17.7163 2.00000 41 -17.2529 2.00000 42 -17.0953 2.00000 43 -17.0743 2.00000 44 -16.9424 2.00000 45 -16.8617 2.00000 46 -16.8037 2.00000 47 -16.7173 2.00000 48 -16.6468 2.00000 49 -16.5503 2.00000 50 -16.3628 2.00000 51 -15.9874 2.00000 52 -15.9143 2.00000 53 -15.8196 2.00000 54 -15.7114 2.00000 55 -15.5828 2.00000 56 -15.3284 2.00000 57 -15.2437 2.00000 58 -15.2146 2.00000 59 -15.0371 2.00000 60 -14.9745 2.00000 61 -14.9519 2.00000 62 -14.7425 2.00000 63 -14.7154 2.00000 64 -14.6827 2.00000 65 -14.3803 2.00000 66 -14.3006 2.00000 67 -14.2569 2.00000 68 -14.1749 2.00000 69 -14.1559 2.00000 70 -14.1332 2.00000 71 -14.0408 2.00000 72 -13.9844 2.00000 73 -13.9405 2.00000 74 -13.9215 2.00000 75 -13.8819 2.00000 76 -13.8250 2.00000 77 -13.6695 2.00000 78 -13.6017 2.00000 79 -13.4486 2.00000 80 -13.3382 2.00000 81 -13.0057 2.00000 82 -12.8802 2.00000 83 -12.8539 2.00000 84 -12.7548 2.00000 85 -12.6183 2.00000 86 -12.5335 2.00000 87 -12.5197 2.00000 88 -12.4632 2.00000 89 -12.4032 2.00000 90 -12.2434 2.00000 91 -12.1379 2.00000 92 -11.9707 2.00000 93 -11.9372 2.00000 94 -11.7052 2.00000 95 -11.6718 2.00000 96 -11.5780 2.00000 97 -11.4299 2.00000 98 -11.4066 2.00000 99 -11.2854 2.00000 100 -11.1739 2.00000 101 -11.1321 2.00000 102 -11.0310 2.00000 103 -11.0053 2.00000 104 -10.9567 2.00000 105 -10.9332 2.00000 106 -10.8607 2.00000 107 -10.7940 2.00000 108 -10.6502 2.00000 109 -10.6091 2.00000 110 -10.5287 2.00000 111 -10.5088 2.00000 112 -10.4840 2.00000 113 -10.3768 2.00000 114 -10.3317 2.00000 115 -10.2895 2.00000 116 -10.2297 2.00000 117 -10.2225 2.00000 118 -10.1615 2.00000 119 -10.1420 2.00000 120 -10.0631 2.00000 121 -10.0134 2.00000 122 -9.9643 2.00000 123 -9.8776 2.00000 124 -9.7576 2.00000 125 -9.6662 2.00000 126 -9.5280 2.00000 127 -9.4272 2.00000 128 -9.3766 2.00000 129 -9.2834 2.00000 130 -9.1756 2.00000 131 -9.1295 2.00000 132 -9.0751 2.00000 133 -9.0529 2.00000 134 -8.9995 2.00000 135 -8.9105 2.00000 136 -8.8208 2.00000 137 -8.7799 2.00000 138 -8.7604 2.00000 139 -8.7450 2.00000 140 -8.6641 2.00000 141 -8.6520 2.00000 142 -8.4234 2.00000 143 -8.3553 2.00000 144 -8.3089 2.00000 145 -8.2433 2.00000 146 -8.1040 2.00000 147 -8.0672 2.00000 148 -8.0406 2.00000 149 -7.9846 2.00000 150 -7.8669 2.00000 151 -7.8290 2.00000 152 -7.8090 2.00000 153 -7.7631 2.00000 154 -7.7512 2.00000 155 -7.6717 2.00000 156 -7.6325 2.00000 157 -7.5890 2.00000 158 -7.5348 2.00000 159 -7.4902 2.00000 160 -7.3854 2.00000 161 -7.3537 2.00000 162 -7.3065 2.00000 163 -7.2595 2.00000 164 -7.1767 2.00000 165 -7.1554 2.00000 166 -7.1172 2.00000 167 -7.1009 2.00000 168 -7.0795 2.00000 169 -7.0751 2.00000 170 -7.0612 2.00000 171 -7.0120 2.00000 172 -6.9895 2.00000 173 -6.9757 2.00000 174 -6.9599 2.00000 175 -6.9215 2.00000 176 -6.8942 2.00000 177 -6.8711 2.00000 178 -6.8496 2.00000 179 -6.8134 2.00000 180 -6.7833 2.00000 181 -6.7720 2.00000 182 -6.7537 2.00000 183 -6.7034 2.00000 184 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0.006682 1.80957 12.53614 2.42405 0.037680 -0.003729 -0.002061 11.01586 13.06855 3.25120 -0.047376 0.006606 0.002728 10.45498 12.27777 0.97604 -0.027296 0.005114 0.002584 1.47316 1.83934 7.60769 0.026750 0.014460 -0.017718 10.86528 12.21946 7.70808 -0.027463 -0.015228 0.012626 9.75388 1.11360 11.93721 -0.045254 -0.004850 0.010819 9.10888 1.89101 0.71310 -0.030258 -0.006784 -0.005591 13.22501 2.68315 1.64556 0.037560 -0.005146 -0.009593 0.49281 1.85708 12.88484 0.021420 0.001088 0.001602 8.92696 4.06733 1.18221 0.000825 -0.002820 -0.007561 7.01759 5.24810 2.22766 -0.032340 0.022194 0.005269 8.45545 4.13990 6.12756 -0.012145 0.006107 0.018742 10.34954 2.89983 5.07288 0.012647 -0.004638 -0.018742 7.23500 9.10581 7.21963 0.043833 0.006884 -0.024163 3.12640 6.15096 7.16832 -0.043473 0.005334 0.021991 1.11515 10.14159 9.28670 -0.038743 0.001598 -0.006653 13.35526 12.13596 9.93539 -0.013317 0.005731 -0.004037 3.57670 0.32941 11.54161 0.031488 -0.005266 0.007942 4.74453 11.68033 11.03535 0.022844 -0.013171 0.006850 13.16225 3.36661 11.21717 -0.008078 -0.004764 -0.004967 11.44535 3.42596 9.42266 0.003345 0.001392 -0.004294 1.17428 5.01087 6.92192 0.033643 0.012451 -0.037833 2.90569 4.40592 8.57911 -0.002395 -0.008960 0.021165 11.76933 7.28740 3.71733 0.005676 -0.017219 -0.006073 9.68755 8.42645 8.21829 -0.008787 0.016549 0.004047 7.76238 10.64438 2.44716 -0.005430 -0.008774 -0.004657 6.33759 12.53943 1.72587 -0.004742 0.014125 0.001365 7.81546 1.43222 5.00492 0.003041 0.002959 0.001894 9.25040 13.00038 5.73364 0.012089 -0.017317 0.010969 3.98327 2.70498 3.03909 -0.019466 0.017511 0.007076 2.81275 3.45283 0.96049 -0.020240 0.021421 -0.002858 5.85425 1.54003 12.04881 0.019959 -0.015104 -0.012230 7.04159 0.86056 0.62296 0.018292 -0.012169 0.003731 11.21554 6.63111 10.33826 -0.006486 -0.007144 -0.002755 3.73920 2.87788 12.19747 -0.020256 0.004376 0.007973 ----------------------------------------------------------------------------------- total drift: -0.026783 -0.048575 0.029702 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4304133696 eV energy without entropy= -1428.4798980167 energy(sigma->0) = -1428.44690825 d Force = 0.2193710E-02[-0.619E-04, 0.445E-02] d Energy = 0.2227121E-02-0.334E-04 d Force =-0.1492038E+02[-0.149E+02,-0.149E+02] d Ewald =-0.1492038E+02-0.145E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2531003E-01 (-0.5849855E+00) number of electron 692.0000060 magnetization augmentation part 29.4870255 magnetization free energy = -0.142840510500E+04 energy without entropy= -0.142845350981E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.1047495E-01 (-0.1673154E-01) number of electron 692.0000060 magnetization augmentation part 29.4869320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9138 0.9138 free energy = -0.142841557995E+04 energy without entropy= -0.142846370549E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1891532E-02 (-0.5805781E-03) number of electron 692.0000060 magnetization augmentation part 29.4801859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3339 0.9861 1.6817 free energy = -0.142841368841E+04 energy without entropy= -0.142846150323E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.2885973E-03 (-0.3310282E-03) number of electron 692.0000060 magnetization augmentation part 29.4802156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 2.1493 0.9890 0.9890 free energy = -0.142841339982E+04 energy without entropy= -0.142846081073E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.1361493E-04 (-0.5836494E-04) number of electron 692.0000060 magnetization augmentation part 29.4831493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3260 2.2975 1.0285 1.0285 0.9496 free energy = -0.142841341343E+04 energy without entropy= -0.142846053224E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1108255E-04 (-0.8289514E-05) number of electron 692.0000060 magnetization augmentation part 29.4828148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3338 2.3512 1.3201 0.9392 0.9392 1.1192 free energy = -0.142841340235E+04 energy without entropy= -0.142846043579E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9196068E-05 (-0.1751206E-05) number of electron 692.0000060 magnetization augmentation part 29.4828148 magnetization free energy = -0.142841339315E+04 energy without entropy= -0.142846023951E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0955 2 -55.1832 3 -55.2035 4 -57.1180 5 -55.0465 6 -55.2503 7 -55.2656 8 -55.1518 9 -57.1920 10 -57.2170 11 -55.3185 12 -54.4008 13 -54.2852 14 -55.8262 15 -54.3378 16 -54.4549 17 -55.6382 18 -54.2260 19 -54.3312 20 -55.3703 21 -54.3825 22 -54.2181 23 -57.3853 24 -55.5011 25 -55.4987 26 -57.4306 27 -55.4005 28 -55.5077 29 -55.4745 30 -55.3170 31 -57.3601 32 -57.4123 33 -55.2719 34 -54.0732 35 -54.0293 36 -55.3836 37 -53.8267 38 -54.0980 39 -55.5281 40 -54.1023 41 -54.2750 42 -55.2195 43 -54.2354 44 -54.0994 45 -57.2691 46 -55.2973 47 -55.3774 48 -57.2554 49 -55.2446 50 -55.4424 51 -55.2168 52 -55.1636 53 -56.8985 54 -57.4419 55 -55.3267 56 -54.1650 57 -54.2572 58 -55.6466 59 -54.1373 60 -54.2365 61 -55.9256 62 -54.3296 63 -54.5115 64 -55.3488 65 -54.6190 66 -54.4571 67 -57.1801 68 -55.3700 69 -55.3740 70 -57.2506 71 -55.2127 72 -55.3175 73 -55.3647 74 -55.2923 75 -57.2973 76 -57.1454 77 -55.2821 78 -54.1428 79 -54.2010 80 -55.7190 81 -54.1075 82 -54.1655 83 -56.4169 84 -54.9790 85 -54.9828 86 -55.9932 87 -55.1366 88 -54.5698 89 -57.8320 90 -55.5627 91 -55.5672 92 -57.6692 93 -55.3726 94 -55.4008 95 -55.3843 96 -55.3636 97 -57.3102 98 -57.2508 99 -55.4025 100 -54.5017 101 -54.3909 102 -55.8191 103 -54.2685 104 -54.4802 105 -55.4209 106 -53.7514 107 -53.8205 108 -53.6156 109 -53.9477 110 -54.0154 111 -70.2166 112 -70.5796 113 -70.8757 114 -70.8401 115 -70.6497 116 -70.5101 117 -70.5766 118 -70.6784 119 -71.1414 120 -70.7622 121 -77.2078 122 -75.7923 123 -75.7636 124 -75.8924 125 -75.9559 126 -76.8040 127 -76.0455 128 -76.1480 129 -76.0914 130 -76.1112 131 -77.2427 132 -76.0422 133 -75.8757 134 -75.4787 135 -75.7334 136 -77.1474 137 -75.7885 138 -75.9724 139 -75.9703 140 -75.8272 141 -77.0862 142 -76.6598 143 -76.3847 144 -76.0288 145 -75.9395 146 -37.8944 147 -38.0481 148 -37.5824 149 -37.5965 150 -37.7119 151 -37.7274 152 -37.4201 153 -37.4799 154 -37.6944 155 -37.6250 156 -38.3753 157 -38.1708 158 -37.2089 159 -37.3680 160 -36.8821 161 -37.2289 162 -37.2849 163 -37.3922 164 -37.5213 165 -37.4084 166 -38.2511 167 -38.0671 168 -37.1945 169 -37.6872 170 -37.3524 171 -37.4029 172 -37.5419 173 -37.6735 174 -37.9596 175 -37.8143 176 -38.1515 177 -38.2338 178 -37.2110 179 -37.6596 180 -37.3181 181 -37.1773 182 -37.8246 183 -38.0787 184 -38.1020 185 -37.7106 186 -38.2920 187 -38.3328 188 -37.6448 189 -37.7075 190 -37.5432 191 -37.7819 192 -36.8276 193 -37.0224 194 -37.2770 195 -37.5498 196 -39.7956 197 -36.7608 E-fermi : -0.3439 XC(G=0): -7.3957 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9346 2.00000 2 -22.6294 2.00000 3 -22.5911 2.00000 4 -22.5648 2.00000 5 -22.5548 2.00000 6 -22.5256 2.00000 7 -22.4981 2.00000 8 -22.4848 2.00000 9 -22.3853 2.00000 10 -22.3637 2.00000 11 -22.3479 2.00000 12 -22.3154 2.00000 13 -22.2576 2.00000 14 -22.2253 2.00000 15 -22.1641 2.00000 16 -22.0150 2.00000 17 -21.9968 2.00000 18 -21.9244 2.00000 19 -21.8379 2.00000 20 -21.8264 2.00000 21 -21.7640 2.00000 22 -21.7386 2.00000 23 -21.7259 2.00000 24 -21.6819 2.00000 25 -21.4876 2.00000 26 -20.2281 2.00000 27 -19.9061 2.00000 28 -19.8452 2.00000 29 -19.8418 2.00000 30 -19.7163 2.00000 31 -19.6957 2.00000 32 -19.6775 2.00000 33 -19.6613 2.00000 34 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ion, spin component: 1 9.115 -4.351 -0.449 -0.025 -0.308 -0.105 -0.002 -0.069 -4.351 2.229 0.284 0.048 0.237 0.067 0.002 0.045 -0.449 0.284 1.884 -0.199 0.247 0.204 -0.039 0.035 -0.025 0.048 -0.199 1.398 0.208 -0.039 0.119 0.027 -0.308 0.237 0.247 0.208 1.528 0.035 0.027 0.131 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006 -0.002 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003 -0.069 0.045 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3861.65979 33.45576 -3046.45824 -189.42780 2233.87814 1106.84748 Hartree 5962.83375 9603.73052 6463.44441 -312.91485 1137.47454 201.25558 E(xc) -2772.28245 -2774.01162 -2771.83847 1.00972 5.75452 4.86196 Local -10741.07337-18368.46077-12116.33110 528.70394 -3301.59892 -1228.86034 n-local -1258.69864 -1257.90059 -1257.15845 -7.93359 -0.14370 -5.12151 augment 137.02595 139.23982 140.76220 -0.36589 2.32901 0.26115 Kinetic 11608.98570 11701.12112 11661.75928 -18.78782 -79.27049 -74.74291 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0513061 -18.0082171 -21.0028216 0.2837201 -1.5769080 4.5014262 in kB -13.2085725 -11.8627106 -13.8353726 0.1868974 -1.0387704 2.9652639 external PRESSURE = -12.9688852 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 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----------------------------------------------------------------------------------------------- 0.895E+01 0.468E+01 0.605E+02 0.966E-12 0.895E-12 0.664E-12 -.898E+01 -.471E+01 -.605E+02 0.128E-01 -.109E-01 0.256E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.53510 5.99003 11.86500 -0.026353 -0.022633 -0.004893 0.29585 6.68784 12.46496 -0.022455 0.063635 -0.054888 0.38359 7.96423 11.88716 -0.059851 -0.116493 0.002645 12.70849 8.07893 10.85547 -0.027534 0.008080 -0.021491 1.30373 8.90748 12.32524 -0.011935 0.102771 -0.064675 2.11259 8.49050 13.37299 0.027923 -0.090837 0.061438 2.03796 7.20483 0.46188 0.054156 0.100299 -0.001480 1.13377 6.25269 0.01451 -0.047030 -0.097335 0.001475 2.88586 7.17383 1.67914 -0.001569 -0.072346 0.020697 3.00363 9.31840 0.74628 0.006466 0.039275 -0.028039 3.64316 9.06770 3.11325 -0.049069 -0.088650 -0.096990 4.57308 10.09301 3.24980 0.069775 0.134578 0.135399 4.65712 10.80718 4.44989 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0.012359 -0.019605 -0.001345 13.16136 3.36636 11.21739 -0.001169 0.000873 0.006646 11.44059 3.42539 9.42308 -0.031045 -0.003052 0.001103 1.17644 5.01168 6.91946 -0.031107 -0.072129 0.120011 2.91075 4.40631 8.57965 0.037513 0.010203 -0.010854 11.76992 7.28606 3.71609 0.000618 -0.011588 0.001899 9.68663 8.42770 8.21951 -0.004623 0.009943 -0.002199 7.76191 10.64368 2.44671 0.000080 0.055194 0.036911 6.33615 12.54026 1.72448 0.007008 0.005540 0.010196 7.81560 1.43310 5.00529 0.004274 -0.036819 -0.021467 9.25225 12.99921 5.73579 0.004076 -0.006381 0.004495 3.98148 2.70652 3.04041 0.026943 -0.011917 -0.058956 2.80858 3.45615 0.96064 -0.017448 0.019506 -0.005729 5.85623 1.53863 12.04747 -0.039163 0.022897 0.076487 7.04591 0.85791 0.62292 -0.020662 0.009629 0.005569 11.21199 6.62970 10.33560 0.009996 -0.000062 0.008995 3.73655 2.87887 12.19677 0.035396 -0.029237 0.047452 ----------------------------------------------------------------------------------- total drift: -0.015090 -0.042528 0.027843 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4133931527 eV energy without entropy= -1428.4602395061 energy(sigma->0) = -1428.42900860 d Force =-0.1672149E-01[-0.693E-01, 0.358E-01] d Energy =-0.1702022E-01 0.299E-03 d Force = 0.6189985E+02[ 0.617E+02, 0.621E+02] d Ewald = 0.6189960E+02 0.254E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.017020 1 .order 0.016721 -0.035816 0.069259 (g-gl).g = 0.476E-01 g.g = 0.476E-01 gl.gl = 0.635E-01 g(Force) = 0.476E-01 g(Stress)= 0.000E+00 ortho = 0.292E-03 gamma = 0.75026 trial = 0.74822 opt step = 0.25219 (harmonic = 0.25504) maximal distance =0.00240136 next E = -1428.436438 (d E = -0.00602) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1931130E-01 (-0.2571120E+00) number of electron 692.0000067 magnetization augmentation part 29.5163457 magnetization free energy = -0.142843271365E+04 energy without entropy= -0.142848020384E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.4617957E-02 (-0.7212104E-02) number of electron 692.0000067 magnetization augmentation part 29.5170548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9316 0.9316 free energy = -0.142843733160E+04 energy without entropy= -0.142848488948E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.7957517E-03 (-0.2504112E-03) number of electron 692.0000067 magnetization augmentation part 29.5211720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 0.9820 1.7227 free energy = -0.142843653585E+04 energy without entropy= -0.142848424514E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1041942E-03 (-0.1420702E-03) number of electron 692.0000067 magnetization augmentation part 29.5209266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3778 2.1580 0.9876 0.9876 free energy = -0.142843643166E+04 energy without entropy= -0.142848428993E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 5) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.7252682E-05 (-0.2236104E-04) number of electron 692.0000067 magnetization augmentation part 29.5191299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 2.3136 1.0534 1.0534 0.9214 free energy = -0.142843643891E+04 energy without entropy= -0.142848441986E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 6) 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-74.42400 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.5207684 -14.3681675 -17.1779502 1.1427796 -1.1204119 4.6907704 in kB -10.2241317 -9.4648688 -11.3157816 0.7527932 -0.7380587 3.0899923 external PRESSURE = -10.3349273 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.001057 0.016107 0.036937 10.51685 1.48624 12.61579 -0.007115 0.007281 0.026396 10.15343 1.93050 0.41593 0.012715 -0.008683 -0.016060 11.12666 2.39528 1.30257 0.008401 -0.036384 -0.044392 12.47007 2.36389 0.92688 0.038316 -0.011099 -0.033777 12.84117 1.89439 13.14054 0.006333 0.001919 0.004379 9.74109 3.38340 3.06375 0.003808 -0.001764 0.030518 8.79549 4.02936 2.26046 0.011083 -0.004862 -0.008721 7.73115 4.71282 2.85293 0.007999 -0.004264 0.002565 7.60364 4.75446 4.23944 0.018876 -0.013766 -0.033542 8.54446 4.09194 5.03980 0.007749 -0.003639 0.008157 9.60274 3.40507 4.45993 0.012198 -0.008241 -0.008402 5.37849 5.37703 5.40720 -0.028133 -0.025378 -0.018917 5.10681 6.51743 6.35511 0.001243 0.020725 0.016638 6.21602 7.37216 6.34334 -0.001987 0.030452 0.017112 7.15565 6.88617 5.31328 -0.007925 0.000937 -0.037079 6.36579 8.45268 7.20955 -0.007294 -0.015170 0.002414 5.30048 8.65998 8.07219 -0.021687 -0.022571 -0.003906 4.14595 7.87504 8.03408 -0.021100 -0.022960 -0.010105 4.01726 6.77102 7.18739 0.000005 0.011331 0.003802 3.14480 8.49839 8.94431 0.017486 -0.000735 0.013849 5.10538 9.75896 9.04706 0.019413 0.022821 0.025075 3.04879 10.78906 10.01783 0.010274 0.024666 0.021511 1.68671 10.94407 9.74432 -0.038629 0.027391 0.003933 1.01858 12.11437 10.09578 0.008398 -0.006467 0.001848 1.72371 13.19404 10.63713 -0.005348 -0.049847 -0.010117 3.05147 12.99613 11.02599 0.045940 -0.026351 0.004381 3.70778 11.79827 10.74248 -0.006895 0.002345 0.006602 1.48814 3.64628 10.05741 -0.000760 0.022207 -0.051774 0.09064 3.06724 10.20758 0.016894 0.042624 0.006569 12.50023 3.59319 9.21901 -0.024823 0.016063 -0.035635 12.89860 4.30567 8.13901 0.004444 -0.031616 0.029501 0.90321 4.53188 7.86244 -0.007371 -0.015717 0.013278 1.85576 4.18863 8.75859 0.045730 0.014034 -0.019828 11.01875 5.87292 7.92947 -0.002024 -0.018509 -0.020229 10.81540 6.99855 7.01438 0.003805 -0.007651 -0.008326 11.45914 6.71123 5.80149 0.013832 -0.000179 -0.006252 12.24381 5.46640 5.98776 -0.013929 -0.021616 -0.007372 11.33715 7.53575 4.68630 0.002021 0.004516 0.001334 10.58212 8.68305 4.90165 0.001823 0.011181 0.006464 10.06122 9.01685 6.15372 -0.000335 0.012000 0.020962 10.13608 8.18222 7.25595 0.002583 0.005227 0.001718 9.28772 10.26547 6.03019 0.009415 0.001781 -0.005196 10.05079 9.66650 3.92297 0.004586 -0.001467 0.002959 8.57398 11.69578 4.14719 -0.007128 0.018370 0.008194 7.78287 11.58309 3.00035 -0.007466 -0.001964 -0.006897 6.99072 12.65457 2.58880 0.001530 0.007801 0.003253 6.99508 0.36970 3.33805 0.002916 -0.012787 -0.008337 7.83121 0.49545 4.45168 0.006949 0.013687 0.013762 8.62237 12.90544 4.85171 0.002548 0.001756 0.006717 5.55501 1.72927 1.94346 0.007815 -0.000716 -0.043318 4.36894 2.45901 2.04910 -0.023434 0.013248 -0.012449 3.72956 2.87105 0.88311 0.002135 0.001107 -0.013249 4.25520 2.55123 13.09782 -0.019145 0.009117 0.006502 5.43773 1.81684 13.01706 0.007370 -0.007282 0.004200 6.10795 1.41213 0.70016 -0.016740 0.009532 -0.004594 11.99688 6.88323 10.94943 -0.011885 0.005419 -0.007557 3.38315 8.49125 1.83810 0.019863 0.007821 -0.003747 6.15792 2.15054 8.83218 -0.020621 -0.007255 -0.030969 8.35965 7.44050 12.36166 -0.005034 0.017076 0.012757 13.32317 13.01541 4.39555 0.007075 -0.002772 -0.020221 12.22115 1.05416 10.90151 -0.095374 -0.031580 0.016221 6.68548 5.63474 4.89566 -0.019237 -0.008493 -0.017660 3.74932 9.66469 9.48256 -0.024130 0.002048 0.020269 11.98270 5.03547 7.33324 0.002045 -0.038453 0.005372 9.26350 10.57785 4.66819 0.001126 -0.014925 -0.022391 3.76092 11.09428 6.71901 0.017514 0.023890 -0.012111 12.11294 4.86804 12.11229 -0.006511 0.001816 -0.011890 12.46706 8.98676 10.07190 -0.008093 -0.017990 0.003570 3.08396 6.24054 2.44186 0.006682 0.014602 0.017524 3.30728 10.49235 0.60557 0.018045 0.000744 0.019768 12.19779 11.47839 12.63986 -0.014716 -0.013686 -0.013231 7.72836 1.04478 10.18497 -0.023740 0.045584 0.007493 4.76878 3.82675 7.97109 0.027500 -0.018933 0.006464 9.71739 5.74292 13.28572 -0.026272 0.025439 -0.018282 6.44780 8.42232 11.39864 0.005800 -0.039432 -0.009210 10.88627 2.76575 2.61613 -0.037675 0.010240 0.015019 11.88589 11.28078 5.04973 0.026945 0.034555 0.009293 1.50080 1.27725 4.57519 -0.012763 -0.017466 0.016320 10.28829 13.30902 10.31354 0.013283 0.004165 0.001702 2.24847 3.72150 11.02848 0.038315 0.009457 0.018153 1.23180 1.01336 10.84159 -0.011509 0.034683 -0.023472 4.68129 4.42539 5.11859 0.030439 0.069502 0.026744 8.14854 7.44630 4.86876 -0.032959 -0.029397 -0.003092 2.00617 8.09636 9.15669 0.033051 0.027187 0.004754 5.91643 10.60146 9.38798 -0.035308 -0.065715 -0.042858 6.17025 1.44211 3.14666 0.006689 0.009903 0.012711 10.46805 5.66607 9.00979 -0.019209 0.009333 -0.020466 12.99419 4.90231 5.21046 -0.017343 0.007133 0.024001 8.73388 10.88483 6.93547 0.002719 0.002814 0.005205 10.19181 9.68534 2.71482 -0.003616 0.000355 0.033819 1.34326 9.91578 11.91738 0.005797 0.001142 0.004740 1.03646 5.26538 0.46737 0.001205 0.003158 0.002431 5.20590 10.36426 2.40904 0.006037 0.006373 0.006988 5.36175 11.62815 4.54378 0.014322 0.011593 -0.000318 2.20201 9.20835 6.19257 -0.004046 -0.001710 -0.007135 2.05836 7.93277 4.05962 -0.003605 0.003429 0.004187 6.46990 11.56421 6.70033 0.008418 0.024463 0.010771 7.49274 0.08847 7.70749 0.021480 0.003150 0.008979 3.58527 1.72829 8.49801 -0.005016 -0.021365 -0.008492 2.55689 13.14847 7.49532 -0.016838 -0.003415 0.003252 5.33868 6.19568 9.68583 -0.015012 -0.003462 -0.020970 8.89739 3.29765 11.86123 0.007495 0.011806 0.016954 10.23755 7.69317 0.77848 0.001516 0.022187 -0.011960 11.97731 9.43278 0.85129 0.017035 0.015824 0.000457 10.09366 11.48608 11.04078 0.001268 -0.027999 0.011523 8.35740 9.73925 10.93398 -0.006392 -0.018873 -0.004078 1.24773 11.84579 0.10057 0.018061 0.006628 0.016775 1.81192 12.53607 2.42431 0.027741 -0.001798 0.005029 11.01406 13.06887 3.25160 -0.011041 -0.002115 -0.011922 10.45289 12.27784 0.97578 -0.009316 0.002983 0.000207 1.47456 1.84028 7.60727 0.017093 0.008486 -0.015770 10.86399 12.21860 7.70843 -0.006375 -0.000730 0.008969 9.75204 1.11317 11.93695 -0.017185 0.002015 0.017056 9.10657 1.89075 0.71326 -0.017889 -0.002376 0.001272 13.22674 2.68331 1.64594 0.007381 -0.011914 -0.022716 0.49502 1.85710 12.88463 0.018850 -0.001450 -0.004370 8.92707 4.06723 1.18184 -0.003733 -0.003395 0.025371 7.01642 5.24892 2.22749 -0.018739 0.012225 0.006889 8.45515 4.14004 6.12807 -0.007544 0.003580 -0.019983 10.35054 2.89928 5.07285 0.004612 0.000077 -0.014314 7.23670 9.10652 7.21911 0.025577 -0.002959 -0.020279 3.12452 6.15045 7.16881 -0.022419 0.015651 0.018341 1.11384 10.14124 9.28631 -0.009394 0.026218 0.009293 13.35316 12.13612 9.93498 -0.011908 0.008472 -0.001205 3.57782 0.32969 11.54208 0.005939 -0.026958 -0.010723 4.74651 11.67990 11.03593 0.019111 -0.015321 0.004093 13.16195 3.36653 11.21724 -0.005867 -0.002944 -0.000677 11.44375 3.42577 9.42280 -0.008028 -0.000083 -0.002528 1.17501 5.01114 6.92109 0.011511 -0.016498 0.016109 2.90739 4.40605 8.57929 0.010756 -0.002536 0.010397 11.76953 7.28695 3.71691 0.003869 -0.015355 -0.003292 9.68724 8.42687 8.21870 -0.007420 0.014381 0.002100 7.76222 10.64415 2.44701 -0.003417 0.012875 0.009338 6.33710 12.53971 1.72540 -0.000677 0.011291 0.004098 7.81551 1.43251 5.00504 0.003562 -0.010502 -0.006158 9.25103 12.99999 5.73436 0.009420 -0.013573 0.008783 3.98267 2.70550 3.03953 -0.003827 0.007616 -0.015309 2.81134 3.45395 0.96054 -0.019582 0.020824 -0.003855 5.85492 1.53956 12.04836 0.000115 -0.002275 0.017622 7.04305 0.85967 0.62294 0.005347 -0.004903 0.004317 11.21434 6.63064 10.33736 -0.000972 -0.004766 0.001276 3.73831 2.87821 12.19723 -0.001594 -0.006859 0.021137 ----------------------------------------------------------------------------------- total drift: -0.021126 -0.045960 0.026666 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4364379932 eV energy without entropy= -1428.4844158078 energy(sigma->0) = -1428.45243060 d Force = 0.2289456E-01[-0.126E-03, 0.459E-01] d Energy = 0.2304484E-01-0.150E-03 d Force =-0.4098832E+02[-0.411E+02,-0.409E+02] d Ewald =-0.4098825E+02-0.746E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4737973E-03 (-0.5664125E-01) number of electron 692.0000066 magnetization augmentation part 29.5192260 magnetization free energy = -0.142843691271E+04 energy without entropy= -0.142848509776E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.1208581E-02 (-0.1582418E-02) number of electron 692.0000066 magnetization augmentation part 29.5166529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9147 0.9147 free energy = -0.142843812129E+04 energy without entropy= -0.142848642389E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1226905E-03 (-0.5891578E-04) number of electron 692.0000066 magnetization augmentation part 29.5166876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3789 1.0496 1.7083 free energy = -0.142843799860E+04 energy without entropy= -0.142848634210E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.3839099E-04 (-0.2344548E-04) number of electron 692.0000066 magnetization augmentation part 29.5179133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 2.2066 0.9163 0.9163 free energy = -0.142843796021E+04 energy without entropy= -0.142848637710E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 5) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.2690227E-05 (-0.4431965E-05) number of electron 692.0000066 magnetization augmentation part 29.5179133 magnetization free energy = -0.142843795752E+04 energy without entropy= -0.142848644141E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0971 2 -55.1817 3 -55.2021 4 -57.1178 5 -55.0478 6 -55.2509 7 -55.2662 8 -55.1525 9 -57.1918 10 -57.2137 11 -55.3081 12 -54.3914 13 -54.2763 14 -55.8239 15 -54.3294 16 -54.4451 17 -55.6359 18 -54.2173 19 -54.3200 20 -55.3619 21 -54.3736 22 -54.2091 23 -57.3850 24 -55.4907 25 -55.4886 26 -57.4266 27 -55.3898 28 -55.4964 29 -55.4623 30 -55.3074 31 -57.3604 32 -57.4058 33 -55.2723 34 -54.0756 35 -54.0296 36 -55.3842 37 -53.8286 38 -54.0960 39 -55.5294 40 -54.0983 41 -54.2682 42 -55.2156 43 -54.2306 44 -54.0931 45 -57.2702 46 -55.2918 47 -55.3709 48 -57.2587 49 -55.2381 50 -55.4396 51 -55.2127 52 -55.1574 53 -56.8969 54 -57.4465 55 -55.3309 56 -54.1642 57 -54.2548 58 -55.6528 59 -54.1369 60 -54.2342 61 -55.9299 62 -54.3342 63 -54.5124 64 -55.3505 65 -54.6213 66 -54.4614 67 -57.1769 68 -55.3502 69 -55.3542 70 -57.2434 71 -55.1938 72 -55.2978 73 -55.3452 74 -55.2735 75 -57.2861 76 -57.1394 77 -55.2678 78 -54.1293 79 -54.1884 80 -55.7097 81 -54.0964 82 -54.1501 83 -56.4085 84 -54.9826 85 -54.9813 86 -55.9935 87 -55.1411 88 -54.5742 89 -57.8285 90 -55.5599 91 -55.5646 92 -57.6750 93 -55.3710 94 -55.3994 95 -55.3811 96 -55.3614 97 -57.3081 98 -57.2526 99 -55.4054 100 -54.5031 101 -54.3924 102 -55.8196 103 -54.2708 104 -54.4801 105 -55.4200 106 -53.7501 107 -53.8136 108 -53.6121 109 -53.9449 110 -54.0124 111 -70.2209 112 -70.5698 113 -70.8654 114 -70.8276 115 -70.6442 116 -70.5236 117 -70.5506 118 -70.6514 119 -71.1409 120 -70.7596 121 -77.2168 122 -75.7973 123 -75.7652 124 -75.8997 125 -75.9558 126 -76.8146 127 -76.0660 128 -76.1503 129 -76.1075 130 -76.1137 131 -77.2528 132 -76.0541 133 -75.8970 134 -75.4698 135 -75.7091 136 -77.1542 137 -75.8177 138 -75.9842 139 -75.9733 140 -75.8576 141 -77.0926 142 -76.6549 143 -76.4029 144 -76.0262 145 -75.9479 146 -37.9110 147 -38.0633 148 -37.5795 149 -37.5868 150 -37.7120 151 -37.7242 152 -37.4376 153 -37.4622 154 -37.7103 155 -37.6082 156 -38.3644 157 -38.1695 158 -37.2411 159 -37.3677 160 -36.9081 161 -37.2331 162 -37.2877 163 -37.3792 164 -37.5293 165 -37.3958 166 -38.2413 167 -38.0644 168 -37.2002 169 -37.6738 170 -37.3670 171 -37.3919 172 -37.5754 173 -37.6742 174 -37.9910 175 -37.8237 176 -38.1366 177 -38.2258 178 -37.2257 179 -37.6404 180 -37.3335 181 -37.1605 182 -37.8289 183 -38.0750 184 -38.1368 185 -37.7162 186 -38.2902 187 -38.3276 188 -37.6650 189 -37.7078 190 -37.5631 191 -37.7795 192 -36.8438 193 -37.0028 194 -37.2989 195 -37.5392 196 -39.8032 197 -36.7733 E-fermi : -0.3461 XC(G=0): -7.3933 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9468 2.00000 2 -22.6424 2.00000 3 -22.6119 2.00000 4 -22.5882 2.00000 5 -22.5794 2.00000 6 -22.5339 2.00000 7 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1.05300 10.90183 0.068351 0.048078 0.025038 6.68471 5.63469 4.89487 0.007815 -0.008458 -0.024425 3.74858 9.66444 9.48336 0.010021 0.022245 0.021468 11.98238 5.03388 7.33326 -0.011276 -0.007229 -0.013365 9.26355 10.57725 4.66759 -0.023693 0.024025 0.015298 3.76107 11.09500 6.71874 0.010582 0.016490 -0.015995 12.11253 4.86789 12.11180 -0.015525 -0.004386 -0.013449 12.46666 8.98613 10.07192 -0.015697 -0.005379 -0.010384 3.08423 6.24098 2.44270 0.007975 -0.006495 0.028351 3.30801 10.49251 0.60631 0.011808 -0.000713 0.010896 12.19758 11.47808 12.63923 0.017091 0.033173 0.059694 7.72795 1.04575 10.18568 0.013473 -0.029214 0.025851 4.76923 3.82628 7.97068 0.028344 -0.015098 0.006945 9.71734 5.74365 13.28585 -0.015165 0.016491 -0.005977 6.44742 8.42139 11.39800 -0.000990 -0.026653 -0.010197 10.88530 2.76582 2.61694 0.027593 -0.036453 -0.078744 11.88649 11.28134 5.05000 0.007728 -0.000961 -0.000321 1.50116 1.27733 4.57538 0.007877 -0.000014 -0.002245 10.28788 13.30877 10.31386 0.076133 0.026680 -0.031939 2.25019 3.72198 11.02894 -0.044836 0.002125 -0.086496 1.23163 1.01502 10.84084 0.013418 -0.067597 -0.029684 4.68142 4.42694 5.11938 -0.072589 -0.069688 -0.016298 8.14843 7.44577 4.86802 -0.011869 -0.015371 -0.014784 2.00593 8.09692 9.15724 0.041239 0.022917 0.000545 5.91634 10.60000 9.38661 0.059541 0.043087 0.008592 6.17059 1.44252 3.14714 -0.010099 0.007623 -0.041107 10.46710 5.66646 9.00926 -0.012295 0.007633 -0.031081 12.99403 4.90209 5.21089 -0.000294 -0.007726 -0.003189 8.73385 10.88517 6.93581 0.015520 -0.009454 -0.021178 10.19179 9.68530 2.71583 0.007826 -0.001832 -0.030981 1.34350 9.91614 11.91744 0.005836 -0.015289 0.011646 1.03644 5.26519 0.46758 0.003489 0.008149 0.001569 5.20645 10.36471 2.40904 -0.003990 0.000643 0.017884 5.36266 11.62889 4.54369 -0.010073 -0.011023 0.004186 2.20150 9.20809 6.19259 -0.004481 -0.001627 -0.007060 2.05780 7.93256 4.05985 0.002261 0.007352 0.002030 6.47086 11.56479 6.70061 -0.002810 0.022672 0.009879 7.49453 0.08860 7.70792 -0.026786 0.001307 0.003941 3.58444 1.72786 8.49791 0.009258 -0.029309 -0.013545 2.55530 13.14830 7.49548 0.024734 0.000221 0.002176 5.33773 6.19581 9.68475 0.010518 -0.018948 -0.003032 8.89808 3.29788 11.86219 -0.006065 0.017145 0.006705 10.23761 7.69376 0.77825 0.002307 0.013688 -0.002703 11.97839 9.43351 0.85159 0.005053 0.014865 -0.010970 10.09373 11.48525 11.04100 0.001000 -0.002296 -0.009023 8.35667 9.73842 10.93343 0.002921 -0.016324 0.002843 1.24915 11.84593 0.10094 -0.000155 0.009116 0.025936 1.81389 12.53599 2.42459 -0.001388 -0.001371 0.005571 11.01287 13.06895 3.25141 0.018893 -0.010547 -0.027768 10.45163 12.27796 0.97567 0.030932 0.003891 0.007721 1.47575 1.84098 7.60658 -0.011552 -0.011877 -0.009144 10.86318 12.21818 7.70887 0.020486 0.016985 0.004130 9.75064 1.11303 11.93737 0.011187 0.008433 0.025101 9.10494 1.89056 0.71337 0.022027 0.002177 -0.002616 13.22778 2.68301 1.64540 0.003892 -0.010459 -0.020963 0.49665 1.85707 12.88440 0.002734 -0.003023 -0.007965 8.92700 4.06708 1.18246 0.002297 -0.004582 0.005644 7.01528 5.24969 2.22763 0.004386 -0.004577 0.018707 8.45478 4.14022 6.12768 -0.006715 0.003133 -0.012698 10.35115 2.89902 5.07239 0.010248 -0.004619 -0.005034 7.23830 9.10676 7.21823 -0.013545 -0.024878 -0.012999 3.12294 6.15070 7.16962 0.002742 0.025813 0.012457 1.11293 10.14190 9.28642 -0.005035 0.024571 0.009947 13.35181 12.13646 9.93475 0.008569 0.011159 0.003668 3.57853 0.32897 11.54196 0.008220 -0.018156 -0.007100 4.74803 11.67922 11.03633 -0.007428 -0.013886 -0.002932 13.16163 3.36640 11.21726 -0.000940 0.005180 0.005460 11.44275 3.42568 9.42279 -0.020890 0.000459 -0.004750 1.17571 5.01075 6.92120 -0.008935 -0.029251 0.040268 2.90852 4.40603 8.57970 0.056729 0.011453 -0.006971 11.76974 7.28626 3.71661 -0.001984 -0.008718 0.004779 9.68686 8.42752 8.21896 -0.002739 0.008305 -0.003294 7.76204 10.64444 2.44723 -0.002997 0.005093 0.005202 6.33686 12.54019 1.72531 0.000721 0.010016 0.005553 7.81564 1.43232 5.00491 0.003102 0.010619 0.005681 9.25161 12.99938 5.73498 0.005580 -0.010983 0.004611 3.98227 2.70598 3.03926 -0.000492 0.005017 -0.017260 2.81007 3.45513 0.96044 0.004958 0.005077 -0.008572 5.85523 1.53927 12.04870 -0.004193 0.000383 0.017710 7.04390 0.85909 0.62307 -0.022501 0.011888 0.005349 11.21375 6.63027 10.33698 -0.010732 -0.005243 -0.007511 3.73784 2.87815 12.19778 -0.005645 -0.003503 0.005476 ----------------------------------------------------------------------------------- total drift: -0.021274 -0.057191 0.022051 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4379575162 eV energy without entropy= -1428.4864414087 energy(sigma->0) = -1428.45411881 d Force = 0.1514430E-02[-0.260E-02, 0.563E-02] d Energy = 0.1519523E-02-0.509E-05 d Force = 0.6502441E+01[ 0.648E+01, 0.652E+01] d Ewald = 0.6502434E+01 0.651E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001520 1 .order -0.001514 -0.005630 0.002602 (g-gl).g = 0.865E-02 g.g = 0.863E-02 gl.gl = 0.476E-01 g(Force) = 0.863E-02 g(Stress)= 0.000E+00 ortho = 0.255E-03 gamma = 0.18149 trial = 0.64901 opt step = 0.44391 (harmonic = 0.44391) maximal distance =0.00162089 next E = -1428.438364 (d E = -0.00193) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.3073012E-03 (-0.5650699E-02) number of electron 692.0000066 magnetization augmentation part 29.5172514 magnetization free energy = -0.142843826751E+04 energy without entropy= -0.142848676026E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.1127013E-03 (-0.1553185E-03) number of electron 692.0000066 magnetization augmentation part 29.5181141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9089 0.9089 free energy = -0.142843838021E+04 energy without entropy= -0.142848686816E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1274706E-04 (-0.6328641E-05) number of electron 692.0000066 magnetization augmentation part 29.5181297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 1.0973 1.6051 free energy = -0.142843836746E+04 energy without entropy= -0.142848687769E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 4) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.3919093E-05 (-0.2097007E-05) number of electron 692.0000066 magnetization augmentation part 29.5181297 magnetization free energy = -0.142843836354E+04 energy without entropy= -0.142848690116E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0969 2 -55.1813 3 -55.2017 4 -57.1182 5 -55.0467 6 -55.2502 7 -55.2656 8 -55.1517 9 -57.1917 10 -57.2141 11 -55.3076 12 -54.3907 13 -54.2756 14 -55.8230 15 -54.3285 16 -54.4444 17 -55.6354 18 -54.2165 19 -54.3191 20 -55.3615 21 -54.3730 22 -54.2082 23 -57.3840 24 -55.4914 25 -55.4892 26 -57.4277 27 -55.3902 28 -55.4969 29 -55.4631 30 -55.3080 31 -57.3607 32 -57.4065 33 -55.2729 34 -54.0762 35 -54.0305 36 -55.3852 37 -53.8300 38 -54.0968 39 -55.5291 40 -54.0965 41 -54.2670 42 -55.2145 43 -54.2291 44 -54.0911 45 -57.2702 46 -55.2932 47 -55.3724 48 -57.2591 49 -55.2392 50 -55.4408 51 -55.2138 52 -55.1585 53 -56.9000 54 -57.4461 55 -55.3297 56 -54.1636 57 -54.2535 58 -55.6524 59 -54.1349 60 -54.2326 61 -55.9318 62 -54.3365 63 -54.5141 64 -55.3528 65 -54.6231 66 -54.4636 67 -57.1779 68 -55.3516 69 -55.3554 70 -57.2444 71 -55.1945 72 -55.2987 73 -55.3462 74 -55.2745 75 -57.2874 76 -57.1387 77 -55.2655 78 -54.1276 79 -54.1858 80 -55.7081 81 -54.0935 82 -54.1481 83 -56.4084 84 -54.9807 85 -54.9820 86 -55.9939 87 -55.1400 88 -54.5736 89 -57.8291 90 -55.5595 91 -55.5643 92 -57.6757 93 -55.3706 94 -55.3991 95 -55.3809 96 -55.3610 97 -57.3081 98 -57.2533 99 -55.4051 100 -54.5029 101 -54.3922 102 -55.8198 103 -54.2709 104 -54.4800 105 -55.4201 106 -53.7490 107 -53.8130 108 -53.6116 109 -53.9441 110 -54.0110 111 -70.2210 112 -70.5713 113 -70.8664 114 -70.8287 115 -70.6453 116 -70.5243 117 -70.5536 118 -70.6528 119 -71.1428 120 -70.7601 121 -77.2177 122 -75.7972 123 -75.7658 124 -75.8986 125 -75.9563 126 -76.8169 127 -76.0620 128 -76.1522 129 -76.1072 130 -76.1137 131 -77.2558 132 -76.0528 133 -75.8965 134 -75.4773 135 -75.7124 136 -77.1533 137 -75.8137 138 -75.9844 139 -75.9752 140 -75.8521 141 -77.0946 142 -76.6558 143 -76.4027 144 -76.0270 145 -75.9474 146 -37.9122 147 -38.0636 148 -37.5791 149 -37.5881 150 -37.7109 151 -37.7230 152 -37.4370 153 -37.4646 154 -37.7109 155 -37.6098 156 -38.3670 157 -38.1704 158 -37.2406 159 -37.3695 160 -36.9077 161 -37.2339 162 -37.2884 163 -37.3799 164 -37.5316 165 -37.3978 166 -38.2434 167 -38.0679 168 -37.2024 169 -37.6754 170 -37.3660 171 -37.3918 172 -37.5747 173 -37.6768 174 -37.9911 175 -37.8235 176 -38.1395 177 -38.2275 178 -37.2254 179 -37.6396 180 -37.3311 181 -37.1607 182 -37.8287 183 -38.0724 184 -38.1399 185 -37.7102 186 -38.2912 187 -38.3284 188 -37.6642 189 -37.7078 190 -37.5614 191 -37.7798 192 -36.8438 193 -37.0049 194 -37.2992 195 -37.5407 196 -39.8018 197 -36.7726 E-fermi : -0.3458 XC(G=0): -7.3932 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9480 2.00000 2 -22.6458 2.00000 3 -22.6151 2.00000 4 -22.5874 2.00000 5 -22.5855 2.00000 6 -22.5351 2.00000 7 -22.5338 2.00000 8 -22.4991 2.00000 9 -22.4204 2.00000 10 -22.3990 2.00000 11 -22.3643 2.00000 12 -22.3535 2.00000 13 -22.3102 2.00000 14 -22.2481 2.00000 15 -22.1766 2.00000 16 -22.0658 2.00000 17 -22.0418 2.00000 18 -21.9385 2.00000 19 -21.8853 2.00000 20 -21.8490 2.00000 21 -21.8446 2.00000 22 -21.8268 2.00000 23 -21.7410 2.00000 24 -21.6916 2.00000 25 -21.4411 2.00000 26 -20.2400 2.00000 27 -19.9139 2.00000 28 -19.8520 2.00000 29 -19.8448 2.00000 30 -19.7296 2.00000 31 -19.6941 2.00000 32 -19.6915 2.00000 33 -19.6666 2.00000 34 -19.6164 2.00000 35 -19.3390 2.00000 36 -18.1278 2.00000 37 -18.0627 2.00000 38 -17.9289 2.00000 39 -17.8962 2.00000 40 -17.7111 2.00000 41 -17.2453 2.00000 42 -17.0890 2.00000 43 -17.0727 2.00000 44 -16.9352 2.00000 45 -16.8605 2.00000 46 -16.8032 2.00000 47 -16.7227 2.00000 48 -16.6450 2.00000 49 -16.5474 2.00000 50 -16.3629 2.00000 51 -15.9808 2.00000 52 -15.9099 2.00000 53 -15.8168 2.00000 54 -15.7072 2.00000 55 -15.5771 2.00000 56 -15.3194 2.00000 57 -15.2413 2.00000 58 -15.2143 2.00000 59 -15.0370 2.00000 60 -14.9684 2.00000 61 -14.9464 2.00000 62 -14.7368 2.00000 63 -14.7085 2.00000 64 -14.6761 2.00000 65 -14.3780 2.00000 66 -14.3013 2.00000 67 -14.2486 2.00000 68 -14.1781 2.00000 69 -14.1520 2.00000 70 -14.1294 2.00000 71 -14.0406 2.00000 72 -13.9848 2.00000 73 -13.9414 2.00000 74 -13.9282 2.00000 75 -13.8810 2.00000 76 -13.8219 2.00000 77 -13.6642 2.00000 78 -13.6023 2.00000 79 -13.4443 2.00000 80 -13.3370 2.00000 81 -12.9975 2.00000 82 -12.8720 2.00000 83 -12.8514 2.00000 84 -12.7540 2.00000 85 -12.6128 2.00000 86 -12.5316 2.00000 87 -12.5196 2.00000 88 -12.4584 2.00000 89 -12.3987 2.00000 90 -12.2379 2.00000 91 -12.1317 2.00000 92 -11.9645 2.00000 93 -11.9347 2.00000 94 -11.7013 2.00000 95 -11.6747 2.00000 96 -11.5708 2.00000 97 -11.4240 2.00000 98 -11.4005 2.00000 99 -11.2771 2.00000 100 -11.1695 2.00000 101 -11.1257 2.00000 102 -11.0230 2.00000 103 -10.9998 2.00000 104 -10.9551 2.00000 105 -10.9320 2.00000 106 -10.8516 2.00000 107 -10.7922 2.00000 108 -10.6426 2.00000 109 -10.6071 2.00000 110 -10.5216 2.00000 111 -10.5040 2.00000 112 -10.4837 2.00000 113 -10.3710 2.00000 114 -10.3295 2.00000 115 -10.2894 2.00000 116 -10.2279 2.00000 117 -10.2217 2.00000 118 -10.1550 2.00000 119 -10.1407 2.00000 120 -10.0579 2.00000 121 -10.0103 2.00000 122 -9.9592 2.00000 123 -9.8732 2.00000 124 -9.7530 2.00000 125 -9.6613 2.00000 126 -9.5260 2.00000 127 -9.4238 2.00000 128 -9.3681 2.00000 129 -9.2757 2.00000 130 -9.1675 2.00000 131 -9.1285 2.00000 132 -9.0682 2.00000 133 -9.0492 2.00000 134 -8.9968 2.00000 135 -8.9037 2.00000 136 -8.8142 2.00000 137 -8.7715 2.00000 138 -8.7551 2.00000 139 -8.7358 2.00000 140 -8.6596 2.00000 141 -8.6492 2.00000 142 -8.4189 2.00000 143 -8.3518 2.00000 144 -8.3035 2.00000 145 -8.2344 2.00000 146 -8.1002 2.00000 147 -8.0621 2.00000 148 -8.0409 2.00000 149 -7.9792 2.00000 150 -7.8651 2.00000 151 -7.8227 2.00000 152 -7.8037 2.00000 153 -7.7559 2.00000 154 -7.7438 2.00000 155 -7.6678 2.00000 156 -7.6276 2.00000 157 -7.5829 2.00000 158 -7.5286 2.00000 159 -7.4855 2.00000 160 -7.3807 2.00000 161 -7.3481 2.00000 162 -7.3022 2.00000 163 -7.2582 2.00000 164 -7.1724 2.00000 165 -7.1505 2.00000 166 -7.1131 2.00000 167 -7.0972 2.00000 168 -7.0761 2.00000 169 -7.0743 2.00000 170 -7.0592 2.00000 171 -7.0079 2.00000 172 -6.9849 2.00000 173 -6.9705 2.00000 174 -6.9579 2.00000 175 -6.9197 2.00000 176 -6.8888 2.00000 177 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1.24870 11.84589 0.10082 0.005533 0.008299 0.023228 1.81327 12.53601 2.42451 0.007570 -0.001658 0.005301 11.01324 13.06892 3.25147 0.009611 -0.007969 -0.022948 10.45203 12.27792 0.97571 0.018552 0.003598 0.005420 1.47538 1.84076 7.60680 -0.002600 -0.005576 -0.011198 10.86344 12.21831 7.70873 0.012151 0.011474 0.005667 9.75108 1.11307 11.93723 0.002348 0.006368 0.022584 9.10546 1.89062 0.71334 0.009654 0.000747 -0.001441 13.22745 2.68311 1.64557 0.004969 -0.010934 -0.021639 0.49613 1.85708 12.88448 0.007646 -0.002541 -0.006919 8.92702 4.06713 1.18226 0.000477 -0.004191 0.011752 7.01564 5.24944 2.22759 -0.002845 0.000739 0.015096 8.45489 4.14017 6.12781 -0.006960 0.003249 -0.015078 10.35096 2.89910 5.07254 0.008602 -0.003196 -0.007928 7.23780 9.10668 7.21851 -0.001242 -0.018075 -0.015350 3.12344 6.15062 7.16936 -0.005128 0.022694 0.014366 1.11322 10.14169 9.28638 -0.006295 0.025142 0.009771 13.35224 12.13636 9.93482 0.002328 0.010255 0.002170 3.57831 0.32920 11.54200 0.007492 -0.021087 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total drift: -0.026176 -0.048172 0.023943 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4383635428 eV energy without entropy= -1428.4869011584 energy(sigma->0) = -1428.45454275 d Force = 0.4060284E-03[-0.101E-04, 0.822E-03] d Energy = 0.4060266E-03 0.181E-08 d Force =-0.2050796E+01[-0.205E+01,-0.205E+01] d Ewald =-0.2050796E+01 0.665E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4473193E-03 (-0.4945553E-01) number of electron 692.0000065 magnetization augmentation part 29.5199036 magnetization free energy = -0.142843881478E+04 energy without entropy= -0.142848747265E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.9288220E-03 (-0.1204342E-02) number of electron 692.0000065 magnetization augmentation part 29.5177326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8833 0.8833 free energy = -0.142843974360E+04 energy without entropy= -0.142848819063E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.8011604E-04 (-0.4247747E-04) number of electron 692.0000065 magnetization augmentation part 29.5182558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 0.9907 1.6644 free energy = -0.142843966349E+04 energy without entropy= -0.142848819439E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.2324279E-04 (-0.1680916E-04) number of electron 692.0000065 magnetization augmentation part 29.5188845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 2.2075 0.8839 0.8839 free energy = -0.142843964024E+04 energy without entropy= -0.142848804671E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 5) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.6148330E-06 (-0.3587920E-05) number of electron 692.0000065 magnetization augmentation part 29.5188845 magnetization free energy = -0.142843963963E+04 energy without entropy= -0.142848810922E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0984 2 -55.1831 3 -55.2037 4 -57.1196 5 -55.0490 6 -55.2530 7 -55.2684 8 -55.1537 9 -57.1911 10 -57.2145 11 -55.3073 12 -54.3902 13 -54.2750 14 -55.8247 15 -54.3288 16 -54.4443 17 -55.6364 18 -54.2144 19 -54.3181 20 -55.3612 21 -54.3718 22 -54.2074 23 -57.3814 24 -55.4919 25 -55.4888 26 -57.4264 27 -55.3905 28 -55.4963 29 -55.4618 30 -55.3085 31 -57.3597 32 -57.4033 33 -55.2724 34 -54.0760 35 -54.0304 36 -55.3850 37 -53.8314 38 -54.0973 39 -55.5306 40 -54.0964 41 -54.2670 42 -55.2145 43 -54.2288 44 -54.0902 45 -57.2675 46 -55.2933 47 -55.3721 48 -57.2572 49 -55.2394 50 -55.4402 51 -55.2120 52 -55.1584 53 -56.9009 54 -57.4446 55 -55.3308 56 -54.1634 57 -54.2539 58 -55.6553 59 -54.1361 60 -54.2335 61 -55.9349 62 -54.3393 63 -54.5175 64 -55.3582 65 -54.6271 66 -54.4683 67 -57.1743 68 -55.3552 69 -55.3575 70 -57.2459 71 -55.1978 72 -55.3018 73 -55.3471 74 -55.2769 75 -57.2891 76 -57.1345 77 -55.2694 78 -54.1304 79 -54.1888 80 -55.7113 81 -54.0959 82 -54.1505 83 -56.4080 84 -54.9765 85 -54.9807 86 -55.9935 87 -55.1391 88 -54.5722 89 -57.8294 90 -55.5591 91 -55.5638 92 -57.6750 93 -55.3708 94 -55.3993 95 -55.3802 96 -55.3612 97 -57.3088 98 -57.2507 99 -55.4053 100 -54.5023 101 -54.3920 102 -55.8193 103 -54.2717 104 -54.4809 105 -55.4186 106 -53.7468 107 -53.8113 108 -53.6096 109 -53.9414 110 -54.0092 111 -70.2245 112 -70.5699 113 -70.8671 114 -70.8258 115 -70.6444 116 -70.5165 117 -70.5594 118 -70.6553 119 -71.1435 120 -70.7593 121 -77.2189 122 -75.7968 123 -75.7659 124 -75.8948 125 -75.9567 126 -76.8164 127 -76.0535 128 -76.1535 129 -76.1079 130 -76.1113 131 -77.2572 132 -76.0488 133 -75.8938 134 -75.4917 135 -75.7198 136 -77.1563 137 -75.7974 138 -75.9845 139 -75.9820 140 -75.8381 141 -77.0918 142 -76.6577 143 -76.4019 144 -76.0301 145 -75.9411 146 -37.9104 147 -38.0613 148 -37.5779 149 -37.5878 150 -37.7165 151 -37.7268 152 -37.4375 153 -37.4663 154 -37.7159 155 -37.6141 156 -38.3684 157 -38.1728 158 -37.2424 159 -37.3705 160 -36.9128 161 -37.2367 162 -37.2881 163 -37.3800 164 -37.5361 165 -37.4004 166 -38.2426 167 -38.0768 168 -37.2058 169 -37.6744 170 -37.3702 171 -37.3943 172 -37.5819 173 -37.6798 174 -37.9995 175 -37.8294 176 -38.1399 177 -38.2313 178 -37.2320 179 -37.6433 180 -37.3359 181 -37.1638 182 -37.8208 183 -38.0708 184 -38.1483 185 -37.7032 186 -38.2890 187 -38.3269 188 -37.6665 189 -37.7089 190 -37.5629 191 -37.7803 192 -36.8400 193 -37.0026 194 -37.3017 195 -37.5411 196 -39.8101 197 -36.7736 E-fermi : -0.3430 XC(G=0): -7.3933 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9517 2.00000 2 -22.6444 2.00000 3 -22.6170 2.00000 4 -22.5871 2.00000 5 -22.5839 2.00000 6 -22.5371 2.00000 7 -22.5285 2.00000 8 -22.4977 2.00000 9 -22.4237 2.00000 10 -22.3965 2.00000 11 -22.3598 2.00000 12 -22.3496 2.00000 13 -22.3111 2.00000 14 -22.2469 2.00000 15 -22.1786 2.00000 16 -22.0585 2.00000 17 -22.0459 2.00000 18 -21.9363 2.00000 19 -21.8812 2.00000 20 -21.8440 2.00000 21 -21.8352 2.00000 22 -21.8012 2.00000 23 -21.7742 2.00000 24 -21.6922 2.00000 25 -21.4642 2.00000 26 -20.2416 2.00000 27 -19.9126 2.00000 28 -19.8505 2.00000 29 -19.8434 2.00000 30 -19.7280 2.00000 31 -19.6897 2.00000 32 -19.6889 2.00000 33 -19.6652 2.00000 34 -19.6162 2.00000 35 -19.3425 2.00000 36 -18.1270 2.00000 37 -18.0620 2.00000 38 -17.9288 2.00000 39 -17.8989 2.00000 40 -17.7097 2.00000 41 -17.2427 2.00000 42 -17.0913 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0.00000 444 7.2053 0.00000 445 7.2106 0.00000 446 7.2437 0.00000 447 7.2662 0.00000 448 7.2935 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.141 13.484 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.484 17.929 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.302 0.005 -0.003 8.417 -0.008 0.004 -0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004 -0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.392 0.004 0.006 8.417 -0.008 0.004 -18.604 0.013 -0.004 0.007 0.009 -0.008 8.396 -0.004 0.013 -18.571 0.011 0.011 0.015 0.004 -0.004 8.392 -0.004 0.011 -18.562 total augmentation occupancy for first ion, spin component: 1 9.133 -4.362 -0.450 -0.026 -0.309 -0.105 -0.003 -0.069 -4.362 2.235 0.285 0.049 0.238 0.067 0.002 0.045 -0.450 0.285 1.886 -0.200 0.247 0.204 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Kinetic 11616.89126 11704.85064 11664.47877 -18.40732 -80.07249 -74.59396 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.9627669 -13.9771080 -16.7168304 1.2322973 -1.1084862 4.4941946 in kB -11.1740320 -9.2072628 -11.0120241 0.8117620 -0.7302028 2.9605001 external PRESSURE = -10.4644396 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.53467 5.99029 11.86468 -0.000106 -0.014040 0.008686 0.29512 6.68812 12.46415 0.000334 -0.002491 0.000079 0.38244 7.96277 11.88688 -0.000253 0.001407 -0.000910 12.70767 8.07828 10.85534 0.006899 0.012888 0.002136 1.30315 8.90754 12.32456 -0.009956 -0.010538 -0.008741 2.11273 8.48946 13.37327 0.000788 -0.005555 -0.008908 2.03835 7.20544 0.46173 0.002911 -0.003528 -0.007640 1.13301 6.25224 0.01395 -0.006237 -0.004884 -0.005352 2.88578 7.17313 1.67887 0.020970 -0.008950 0.032009 3.00365 9.31860 0.74562 0.019485 0.000520 0.015776 3.64272 9.06690 3.11266 0.002843 -0.001570 -0.010692 4.57346 10.09429 3.25195 -0.008726 -0.014750 -0.001719 4.65644 10.80622 4.44916 -0.000842 0.010463 0.018721 3.80291 10.46815 5.49777 0.005627 0.019799 0.005705 2.87678 9.42566 5.36535 0.015118 0.027576 0.010010 2.79600 8.72518 4.17654 0.016567 0.010066 -0.014371 4.44081 12.27087 7.01717 0.010933 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12.64691 0.002752 0.007247 0.001169 10.13711 10.63490 11.71891 0.008269 -0.009357 0.000973 9.15827 9.64915 11.66515 0.010095 0.002624 -0.000501 12.51901 11.97617 0.42581 0.006779 -0.004756 -0.010069 0.45526 12.10646 0.80128 -0.026052 -0.006074 -0.039286 0.77275 12.50247 2.10507 0.009964 0.009849 0.027284 13.14383 12.80095 2.99573 -0.005727 0.001645 0.008459 11.80912 12.77638 2.56670 0.030949 0.006331 0.018688 11.49086 12.34932 1.29448 0.016318 -0.004765 -0.035284 12.49426 12.31697 5.29082 0.003266 -0.002124 -0.016418 12.54665 13.03201 6.57099 -0.003730 -0.003147 -0.003545 0.19415 0.48462 6.50447 0.006437 0.001982 -0.028976 0.67514 0.53813 5.07893 0.000596 0.000896 0.006316 0.61365 1.17641 7.63755 -0.004686 0.003854 0.000556 13.25022 0.96803 8.78728 0.002860 0.014918 0.024829 12.08856 0.20130 8.76462 -0.011771 0.011627 0.012027 11.72417 12.88813 7.67702 0.004231 0.003087 -0.022582 11.39452 0.30535 10.06102 0.095655 0.042726 -0.034154 0.04770 1.49443 10.20187 -0.033142 0.036106 -0.002580 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2.40945 -0.001997 0.001642 0.017116 5.36289 11.62902 4.54374 -0.006933 -0.004688 0.007863 2.20121 9.20796 6.19239 -0.015990 -0.003596 0.008536 2.05762 7.93265 4.06001 -0.007614 -0.004793 -0.000336 6.47120 11.56564 6.70098 0.000367 0.010160 0.005047 7.49480 0.08870 7.70822 -0.013471 0.000467 0.003794 3.58430 1.72695 8.49754 -0.001958 -0.007263 -0.001892 2.55511 13.14821 7.49561 0.002976 -0.001051 0.002882 5.33748 6.19546 9.68414 0.005759 -0.010269 -0.004085 8.89826 3.29839 11.86279 0.000301 0.008566 0.009053 10.23768 7.69441 0.77802 0.001440 0.009127 0.001190 11.97900 9.43418 0.85149 0.007058 0.013528 -0.007196 10.09378 11.48468 11.04100 0.002279 -0.001403 -0.009002 8.35643 9.73765 10.93327 0.000096 -0.011527 -0.001509 1.24978 11.84622 0.10172 0.006606 0.007336 0.019991 1.81476 12.53591 2.42484 -0.002060 -0.001157 0.005847 11.01275 13.06875 3.25070 0.001527 -0.003306 -0.007189 10.45173 12.27810 0.97579 0.010626 0.002860 0.001330 1.47607 1.84106 7.60603 -0.010617 -0.009691 -0.003588 10.86326 12.21836 7.70917 -0.006131 -0.005684 0.001055 9.75024 1.11317 11.93814 0.002517 0.005926 0.017950 9.10467 1.89051 0.71337 0.020664 0.001412 -0.002516 13.22827 2.68261 1.64461 0.015176 -0.005380 -0.010489 0.49740 1.85699 12.88413 0.001682 -0.004443 -0.012304 8.92699 4.06692 1.18299 0.007715 -0.006445 -0.006011 7.01482 5.24996 2.22810 0.004457 -0.004668 0.011670 8.45445 4.14037 6.12713 -0.007090 0.003191 0.002961 10.35160 2.89885 5.07201 0.010851 -0.005656 -0.002098 7.23880 9.10633 7.21751 -0.012090 -0.017403 -0.006366 3.12227 6.15142 7.17029 -0.006884 0.014064 0.008139 1.11245 10.14283 9.28673 -0.011519 0.009099 0.001799 13.35142 12.13687 9.93474 0.002816 0.010992 0.002918 3.57898 0.32814 11.54168 0.014977 -0.004979 0.000085 4.74856 11.67859 11.03644 0.001857 -0.016781 -0.001801 13.16145 3.36643 11.21736 0.003763 0.003194 -0.006376 11.44194 3.42566 9.42266 -0.005838 0.000037 -0.003443 1.17587 5.00991 6.92217 0.004485 -0.009123 -0.002203 2.91010 4.40623 8.57979 0.012859 0.004237 -0.005343 11.76981 7.28572 3.71658 -0.005333 -0.003560 0.007968 9.68662 8.42802 8.21900 0.000045 0.004047 -0.005154 7.76189 10.64475 2.44749 -0.002603 -0.002774 0.001051 6.33678 12.54065 1.72543 -0.001925 0.009556 0.001598 7.81578 1.43237 5.00492 0.002641 0.008355 0.004364 9.25200 12.99884 5.73535 0.002385 -0.008218 0.001582 3.98209 2.70631 3.03870 -0.001826 0.005946 -0.015609 2.80958 3.45580 0.96021 0.007838 0.002783 -0.008973 5.85526 1.53916 12.04932 -0.000296 -0.002767 -0.004019 7.04379 0.85909 0.62326 -0.011030 0.005165 0.000547 11.21335 6.63000 10.33673 -0.020431 -0.008589 -0.014294 3.73756 2.87800 12.19827 -0.007539 -0.001826 -0.001896 ----------------------------------------------------------------------------------- total drift: -0.013352 -0.051611 0.026391 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4396396295 eV energy without entropy= -1428.4881092202 energy(sigma->0) = -1428.45579616 d Force = 0.1289066E-02[-0.108E-02, 0.366E-02] d Energy = 0.1276087E-02 0.130E-04 d Force = 0.3203715E+01[ 0.320E+01, 0.321E+01] d Ewald = 0.3203715E+01-0.124E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001276 1 .order -0.001289 -0.003658 0.001080 (g-gl).g = 0.620E-02 g.g = 0.620E-02 gl.gl = 0.863E-02 g(Force) = 0.620E-02 g(Stress)= 0.000E+00 ortho = 0.493E-04 gamma = 0.71837 trial = 0.58622 opt step = 0.45260 (harmonic = 0.45260) maximal distance =0.00160725 next E = -1428.439776 (d E = -0.00141) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.8323672E-04 (-0.2571444E-02) number of electron 692.0000065 magnetization augmentation part 29.5181243 magnetization free energy = -0.142843972348E+04 energy without entropy= -0.142848812807E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.4435690E-04 (-0.6143157E-04) number of electron 692.0000065 magnetization augmentation part 29.5186177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8750 0.8750 free energy = -0.142843976784E+04 energy without entropy= -0.142848822517E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.4890971E-05 (-0.2199913E-05) number of electron 692.0000065 magnetization augmentation part 29.5186177 magnetization free energy = -0.142843976295E+04 energy without entropy= -0.142848819936E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0984 2 -55.1830 3 -55.2036 4 -57.1197 5 -55.0488 6 -55.2527 7 -55.2680 8 -55.1535 9 -57.1914 10 -57.2147 11 -55.3073 12 -54.3902 13 -54.2749 14 -55.8241 15 -54.3286 16 -54.4442 17 -55.6359 18 -54.2148 19 -54.3181 20 -55.3609 21 -54.3719 22 -54.2074 23 -57.3816 24 -55.4915 25 -55.4886 26 -57.4263 27 -55.3903 28 -55.4962 29 -55.4619 30 -55.3082 31 -57.3598 32 -57.4039 33 -55.2728 34 -54.0761 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.53487 5.99030 11.86484 -0.002498 -0.010424 0.005154 0.29522 6.68824 12.46423 -0.000393 -0.005288 0.000941 0.38254 7.96286 11.88694 0.000292 0.001398 -0.000331 12.70792 8.07847 10.85540 0.002625 0.008030 0.001949 1.30314 8.90765 12.32459 -0.010248 -0.011559 -0.009032 2.11256 8.48950 13.37332 0.002288 -0.004305 -0.009145 2.03822 7.20552 0.46171 0.003981 -0.006136 -0.005494 1.13302 6.25223 0.01402 -0.006989 -0.002676 -0.007657 2.88566 7.17310 1.67884 0.018746 -0.004322 0.024850 3.00345 9.31859 0.74559 0.019293 0.001203 0.014415 3.64266 9.06686 3.11249 0.003064 -0.002604 -0.011669 4.57335 10.09413 3.25178 -0.005113 -0.009535 0.001701 4.65641 10.80609 4.44910 0.000984 0.011332 0.015805 3.80302 10.46816 5.49776 0.003038 0.017489 0.006950 2.87697 9.42571 5.36529 0.009721 0.023322 0.011667 2.79612 8.72528 4.17645 0.010849 0.005394 -0.011420 4.44083 12.27077 7.01704 0.009058 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-0.003211 11.86503 1.47411 12.21840 -0.007497 -0.014481 -0.012516 10.51596 1.48633 12.61669 -0.004124 -0.009904 -0.013966 10.15265 1.93000 0.41561 -0.008794 0.004469 0.035142 11.12742 2.39358 1.30100 0.004737 0.002588 0.020132 12.47211 2.36344 0.92556 -0.032948 -0.003871 0.014560 12.84292 1.89433 13.14009 -0.002775 -0.010091 -0.022929 9.74114 3.38334 3.06466 0.003878 -0.005418 -0.022763 8.79598 4.02908 2.26067 -0.007810 0.006356 0.013144 7.73124 4.71286 2.85221 0.001361 0.000151 -0.009676 7.60433 4.75401 4.23834 -0.007125 -0.001647 0.005417 8.54490 4.09172 5.03972 -0.001274 0.002636 -0.017126 9.60335 3.40461 4.46018 -0.003372 0.004597 0.008485 5.37820 5.37836 5.40727 -0.043870 -0.053359 -0.020330 5.10674 6.51838 6.35594 -0.005169 0.005641 -0.002096 6.21606 7.37302 6.34347 -0.004223 -0.004437 -0.012083 7.15464 6.88608 5.31141 -0.013524 0.000170 -0.004633 6.36631 8.45264 7.20983 -0.003899 0.011164 0.013551 5.29962 8.65883 8.07212 0.003397 -0.003956 -0.001176 4.14486 7.87444 8.03402 0.000672 0.006597 0.009973 4.01625 6.77108 7.18762 -0.003840 -0.007062 -0.007030 3.14499 8.49842 8.94545 0.033489 0.017118 0.000616 5.10486 9.75775 9.04732 0.016063 0.031029 0.019477 3.04827 10.79001 10.01872 -0.008275 -0.009466 0.000257 1.68537 10.94508 9.74450 0.015801 -0.004128 0.007519 1.01739 12.11439 10.09569 -0.000421 0.015139 0.012270 1.72427 13.19225 10.63716 -0.002358 0.032617 0.011165 3.05306 12.99504 11.02611 -0.021496 -0.001606 -0.004937 3.70905 11.79776 10.74320 0.001644 -0.013720 0.002637 1.49004 3.64770 10.05646 -0.031929 0.005485 -0.032826 0.09097 3.06933 10.20739 -0.005392 -0.023804 -0.006893 12.49851 3.59314 9.21847 0.023794 -0.004738 0.019217 12.89870 4.30432 8.13936 0.002027 -0.005539 -0.008122 0.90363 4.53092 7.86300 -0.001021 -0.005336 0.001138 1.85809 4.18930 8.75761 0.008929 -0.002414 0.007889 11.01822 5.87177 7.92854 0.001550 -0.006695 -0.021090 10.81557 6.99831 7.01388 0.001209 -0.001261 0.002774 11.45984 6.71121 5.80129 -0.002905 -0.001167 0.002508 12.24282 5.46513 5.98770 -0.009674 -0.007508 0.012245 11.33749 7.53594 4.68619 0.004848 0.003465 -0.002740 10.58248 8.68344 4.90228 0.009328 -0.002810 0.012854 10.06149 9.01756 6.15458 0.010388 0.000866 0.000831 10.13614 8.18253 7.25633 0.008659 -0.010851 0.005546 9.28795 10.26598 6.03030 0.009451 -0.004935 -0.014350 10.05102 9.66628 3.92393 0.000149 0.007114 -0.021118 8.57360 11.69635 4.14743 0.000979 -0.006847 -0.003874 7.78256 11.58333 3.00030 -0.002296 0.015699 0.010293 6.99064 12.65489 2.58863 0.003319 0.003927 0.005734 6.99543 0.36954 3.33809 -0.006112 0.019794 0.002120 7.83161 0.49569 4.45214 0.000931 -0.006710 -0.005323 8.62273 12.90570 4.85251 0.000855 -0.004605 0.000841 5.55486 1.72964 1.94210 -0.005189 0.007259 0.014622 4.36796 2.45959 2.04822 0.012051 -0.004916 -0.002518 3.72851 2.87186 0.88258 -0.014969 0.010906 -0.001692 4.25461 2.55139 13.09805 0.004373 -0.005892 0.001524 5.43760 1.81673 13.01711 -0.015425 0.006765 0.002925 6.10816 1.41196 0.69956 -0.004181 0.003780 0.006068 11.99537 6.88302 10.94876 -0.007030 -0.010768 0.007339 3.38456 8.49163 1.83848 0.003513 -0.007772 0.005123 6.15757 2.14996 8.83059 0.024087 -0.006715 0.011893 8.35918 7.44125 12.36241 -0.005093 0.000649 0.009469 13.32377 13.01528 4.39432 0.005297 0.005720 0.010450 12.21721 1.05328 10.90239 0.056869 0.027647 -0.005739 6.68455 5.63450 4.89423 -0.001936 0.005836 -0.010341 3.74843 9.66472 9.48397 0.013208 -0.000511 0.004615 11.98217 5.03320 7.33309 -0.014862 -0.007426 -0.010892 9.26322 10.57739 4.66755 -0.010807 0.009030 0.022513 3.76137 11.09556 6.71841 -0.001985 0.002052 -0.005130 12.11218 4.86782 12.11142 -0.015132 -0.002214 -0.013009 12.46628 8.98581 10.07179 -0.015606 -0.008042 -0.008820 3.08445 6.24107 2.44340 0.000676 0.020728 0.002307 3.30846 10.49255 0.60675 0.012077 0.001661 0.008575 12.19771 11.47843 12.63989 0.013180 0.020973 0.024978 7.72790 1.04583 10.18627 -0.024045 0.040602 0.003470 4.76992 3.82584 7.97073 -0.000515 -0.002509 -0.021543 9.71692 5.74422 13.28566 0.002857 0.007830 0.010935 6.44737 8.42054 11.39766 -0.011182 -0.010807 -0.012514 10.88529 2.76535 2.61605 0.010125 -0.017788 -0.031588 11.88692 11.28167 5.05011 0.016646 0.014225 0.007116 1.50126 1.27722 4.57551 -0.000479 -0.007235 0.003991 10.28898 13.30913 10.31347 -0.088691 -0.041047 0.008569 2.25013 3.72217 11.02787 0.035459 0.009835 0.013021 1.23171 1.01463 10.84009 0.011349 -0.048537 -0.021231 4.68056 4.42667 5.11947 0.028258 0.074091 0.028899 8.14802 7.44524 4.86762 -0.016712 -0.014863 -0.014059 2.00671 8.09756 9.15739 -0.026047 -0.001376 0.015233 5.91697 10.59989 9.38617 -0.036638 -0.058673 -0.032801 6.17054 1.44280 3.14672 0.001707 0.000830 -0.019259 10.46659 5.66672 9.00855 -0.019903 -0.002409 -0.008647 12.99388 4.90198 5.21110 0.000891 -0.011926 -0.004118 8.73411 10.88512 6.93559 -0.001109 0.010737 0.006464 10.19188 9.68527 2.71578 0.003699 -0.005253 0.019554 1.34367 9.91599 11.91765 0.003877 -0.016189 0.010010 1.03650 5.26530 0.46766 0.002358 0.009813 -0.000454 5.20654 10.36485 2.40935 -0.001800 0.001748 0.016536 5.36277 11.62894 4.54374 -0.005942 -0.004537 0.006762 2.20131 9.20801 6.19244 -0.013465 -0.003205 0.005130 2.05771 7.93265 4.05996 -0.005804 -0.002372 0.000369 6.47105 11.56540 6.70088 0.000387 0.013044 0.006170 7.49461 0.08867 7.70812 -0.013058 0.000821 0.004243 3.58439 1.72719 8.49763 -0.000464 -0.011558 -0.004110 2.55527 13.14824 7.49557 0.004889 -0.001077 0.002764 5.33761 6.19553 9.68435 0.005042 -0.011122 -0.005109 8.89817 3.29826 11.86258 -0.000159 0.010047 0.009250 10.23766 7.69422 0.77809 0.001539 0.010764 -0.000331 11.97878 9.43397 0.85149 0.007340 0.013847 -0.007206 10.09376 11.48487 11.04099 0.002008 -0.003319 -0.007608 8.35653 9.73789 10.93334 0.000122 -0.012801 -0.000983 1.24953 11.84614 0.10152 0.006303 0.007549 0.020622 1.81442 12.53593 2.42476 0.000082 -0.001219 0.005771 11.01286 13.06879 3.25087 0.003297 -0.004340 -0.010611 10.45180 12.27806 0.97577 0.012383 0.002974 0.002277 1.47591 1.84099 7.60621 -0.008826 -0.008806 -0.005309 10.86330 12.21835 7.70907 -0.002166 -0.001941 0.002078 9.75043 1.11314 11.93794 0.002537 0.006063 0.018940 9.10485 1.89054 0.71336 0.018266 0.001289 -0.002224 13.22808 2.68272 1.64483 0.012858 -0.006612 -0.012862 0.49711 1.85701 12.88421 0.002953 -0.003991 -0.011043 8.92700 4.06697 1.18283 0.006008 -0.005956 -0.001921 7.01501 5.24984 2.22799 0.002923 -0.003572 0.012603 8.45456 4.14033 6.12728 -0.007081 0.003195 -0.001184 10.35145 2.89890 5.07213 0.010256 -0.005052 -0.003429 7.23857 9.10641 7.21774 -0.009808 -0.017592 -0.008331 3.12254 6.15124 7.17008 -0.006367 0.015952 0.009437 1.11263 10.14257 9.28665 -0.010258 0.012763 0.003617 13.35161 12.13675 9.93476 0.002842 0.010853 0.002752 3.57883 0.32838 11.54176 0.013248 -0.008577 -0.001808 4.74833 11.67878 11.03639 0.001494 -0.016199 -0.001625 13.16151 3.36643 11.21734 0.002382 0.003034 -0.004046 11.44220 3.42567 9.42269 -0.008228 0.000156 -0.003655 1.17579 5.01013 6.92194 0.002918 -0.012682 0.005491 2.90966 4.40618 8.57974 0.019539 0.004867 -0.004484 11.76978 7.28589 3.71661 -0.004158 -0.005208 0.006694 9.68670 8.42786 8.21897 -0.000941 0.005430 -0.004334 7.76194 10.64466 2.44741 -0.002761 -0.000465 0.002315 6.33682 12.54051 1.72541 -0.001520 0.009716 0.002422 7.81574 1.43238 5.00493 0.002738 0.007436 0.003846 9.25187 12.99901 5.73522 0.003325 -0.009029 0.002524 3.98216 2.70620 3.03885 -0.001716 0.005889 -0.015732 2.80978 3.45556 0.96027 0.005513 0.004356 -0.008488 5.85523 1.53921 12.04915 -0.000764 -0.002268 0.000714 7.04375 0.85913 0.62321 -0.011461 0.005455 0.001598 11.21349 6.63009 10.33682 -0.017537 -0.007769 -0.012068 3.73766 2.87804 12.19812 -0.006922 -0.002308 0.000566 ----------------------------------------------------------------------------------- total drift: -0.016264 -0.050901 0.024083 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4397629469 eV energy without entropy= -1428.4881993562 energy(sigma->0) = -1428.45590842 d Force = 0.1268387E-03[ 0.754E-05, 0.246E-03] d Energy = 0.1233175E-03 0.352E-05 d Force =-0.7289964E+00[-0.729E+00,-0.729E+00] d Ewald =-0.7289963E+00-0.167E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1587246E-03 (-0.4862717E-01) number of electron 692.0000065 magnetization augmentation part 29.5210647 magnetization free energy = -0.142843960911E+04 energy without entropy= -0.142848814343E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1039542E-02 (-0.1272976E-02) number of electron 692.0000065 magnetization augmentation part 29.5197245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 0.9112 free energy = -0.142844064866E+04 energy without entropy= -0.142848917310E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.5727181E-04 (-0.3985251E-04) number of electron 692.0000065 magnetization augmentation part 29.5203066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3238 1.0476 1.6000 free energy = -0.142844059138E+04 energy without entropy= -0.142848923325E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.9066076E-05 (-0.1291176E-04) number of electron 692.0000065 magnetization augmentation part 29.5207133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 2.2313 0.9230 0.9230 free energy = -0.142844058232E+04 energy without entropy= -0.142848926752E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 5) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1033899E-05 (-0.3095105E-05) number of electron 692.0000065 magnetization augmentation part 29.5207133 magnetization free energy = -0.142844058335E+04 energy without entropy= -0.142848937662E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0975 2 -55.1826 3 -55.2030 4 -57.1190 5 -55.0475 6 -55.2524 7 -55.2675 8 -55.1525 9 -57.1924 10 -57.2154 11 -55.3061 12 -54.3891 13 -54.2734 14 -55.8239 15 -54.3279 16 -54.4441 17 -55.6367 18 -54.2135 19 -54.3182 20 -55.3613 21 -54.3716 22 -54.2075 23 -57.3796 24 -55.4908 25 -55.4886 26 -57.4247 27 -55.3909 28 -55.4959 29 -55.4622 30 -55.3091 31 -57.3587 32 -57.4030 33 -55.2750 34 -54.0772 35 -54.0324 36 -55.3873 37 -53.8326 38 -54.0995 39 -55.5317 40 -54.0960 41 -54.2678 42 -55.2154 43 -54.2293 44 -54.0898 45 -57.2666 46 -55.2951 47 -55.3744 48 -57.2568 49 -55.2428 50 -55.4441 51 -55.2171 52 -55.1615 53 -56.9028 54 -57.4493 55 -55.3343 56 -54.1652 57 -54.2542 58 -55.6585 59 -54.1372 60 -54.2370 61 -55.9374 62 -54.3405 63 -54.5178 64 -55.3584 65 -54.6281 66 -54.4714 67 -57.1729 68 -55.3508 69 -55.3546 70 -57.2412 71 -55.1950 72 -55.2969 73 -55.3440 74 -55.2741 75 -57.2833 76 -57.1322 77 -55.2660 78 -54.1271 79 -54.1852 80 -55.7101 81 -54.0928 82 -54.1496 83 -56.4081 84 -54.9806 85 -54.9855 86 -55.9976 87 -55.1417 88 -54.5754 89 -57.8303 90 -55.5584 91 -55.5635 92 -57.6751 93 -55.3706 94 -55.3989 95 -55.3800 96 -55.3613 97 -57.3076 98 -57.2528 99 -55.4064 100 -54.5036 101 -54.3934 102 -55.8218 103 -54.2737 104 -54.4824 105 -55.4204 106 -53.7473 107 -53.8124 108 -53.6092 109 -53.9414 110 -54.0095 111 -70.2229 112 -70.5701 113 -70.8667 114 -70.8309 115 -70.6458 116 -70.5271 117 -70.5517 118 -70.6526 119 -71.1495 120 -70.7606 121 -77.2185 122 -75.7961 123 -75.7655 124 -75.8987 125 -75.9571 126 -76.8184 127 -76.0552 128 -76.1485 129 -76.1015 130 -76.1079 131 -77.2614 132 -76.0483 133 -75.8922 134 -75.4802 135 -75.7148 136 -77.1567 137 -75.8101 138 -75.9787 139 -75.9698 140 -75.8442 141 -77.0959 142 -76.6559 143 -76.3990 144 -76.0247 145 -75.9479 146 -37.9099 147 -38.0616 148 -37.5779 149 -37.5914 150 -37.7149 151 -37.7252 152 -37.4387 153 -37.4735 154 -37.7195 155 -37.6194 156 -38.3693 157 -38.1741 158 -37.2399 159 -37.3733 160 -36.9101 161 -37.2384 162 -37.2905 163 -37.3843 164 -37.5408 165 -37.4048 166 -38.2458 167 -38.0812 168 -37.2125 169 -37.6820 170 -37.3695 171 -37.3976 172 -37.5806 173 -37.6843 174 -37.9986 175 -37.8312 176 -38.1422 177 -38.2339 178 -37.2308 179 -37.6429 180 -37.3326 181 -37.1672 182 -37.8212 183 -38.0663 184 -38.1547 185 -37.6984 186 -38.2903 187 -38.3254 188 -37.6648 189 -37.7094 190 -37.5606 191 -37.7805 192 -36.8407 193 -37.0086 194 -37.3020 195 -37.5440 196 -39.8065 197 -36.7716 E-fermi : -0.3443 XC(G=0): -7.3932 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9498 2.00000 2 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0.004662 3.38542 8.49162 1.83904 -0.002538 -0.009392 -0.016062 6.15815 2.14925 8.83014 0.007797 0.018745 0.006970 8.35877 7.44166 12.36308 -0.003396 -0.002143 0.007382 13.32421 13.01535 4.39378 0.004168 0.008388 0.030801 12.21724 1.05389 10.90287 0.024346 -0.004870 -0.043944 6.68411 5.63444 4.89311 -0.010129 0.004250 0.000966 3.74840 9.66490 9.48491 0.006888 -0.016816 -0.006163 11.98148 5.03188 7.33267 -0.009854 -0.010315 -0.002910 9.26263 10.57757 4.66790 0.007057 -0.009111 0.004109 3.76165 11.09635 6.71788 -0.012529 -0.009859 0.013253 12.11133 4.86765 12.11058 -0.017390 -0.017817 -0.006278 12.46540 8.98511 10.07144 -0.014453 -0.005354 -0.008433 3.08475 6.24182 2.44439 0.006893 -0.009937 0.023270 3.30941 10.49268 0.60762 0.011131 0.001148 0.006802 12.19810 11.47921 12.64097 -0.002069 -0.003895 -0.024413 7.72712 1.04723 10.18713 0.009247 -0.023764 0.020455 4.77070 3.82521 7.97011 0.019090 -0.009797 -0.004917 9.71658 5.74518 13.28579 -0.024518 0.014523 -0.007107 6.44693 8.41917 11.39682 0.001301 -0.016827 -0.006041 10.88525 2.76447 2.61464 -0.006836 0.007640 0.032632 11.88793 11.28251 5.05047 0.003863 -0.008766 0.000596 1.50144 1.27696 4.57578 0.003579 -0.003613 0.001366 10.28765 13.30834 10.31341 0.049497 0.021187 -0.021177 2.25149 3.72275 11.02731 0.000041 0.006415 -0.020770 1.23203 1.01353 10.83862 -0.008087 0.011839 -0.002852 4.68050 4.42876 5.12053 -0.066984 -0.057734 -0.012682 8.14716 7.44419 4.86667 0.000341 0.003517 -0.018521 2.00672 8.09830 9.15809 0.015666 0.009227 0.006319 5.91661 10.59786 9.38450 0.035269 0.028199 0.008896 6.17064 1.44321 3.14597 0.008467 0.003486 0.011053 10.46532 5.66702 9.00749 -0.007272 -0.010640 -0.017489 12.99370 4.90151 5.21131 -0.012644 -0.005379 0.009372 8.73431 10.88545 6.93565 0.006636 0.001789 -0.004038 10.19205 9.68510 2.71653 0.007023 -0.003067 -0.017181 1.34400 9.91554 11.91813 0.000406 -0.013331 0.004662 1.03661 5.26560 0.46779 -0.000312 0.004995 -0.000707 5.20674 10.36516 2.41007 0.000757 0.001969 0.013521 5.36300 11.62909 4.54392 0.000121 0.005272 0.010787 2.20063 9.20777 6.19243 -0.012277 0.000261 0.008255 2.05730 7.93261 4.06013 -0.002491 -0.000287 -0.000134 6.47153 11.56649 6.70138 0.003239 -0.002013 0.000598 7.49489 0.08879 7.70855 0.004151 0.001259 0.004696 3.58408 1.72613 8.49723 -0.006403 0.008447 0.006668 2.55489 13.14811 7.49576 -0.011130 -0.003873 0.002881 5.33734 6.19502 9.68353 0.002897 -0.002615 -0.003684 8.89846 3.29894 11.86348 0.002639 0.001272 0.008499 10.23777 7.69511 0.77786 0.001491 0.012337 -0.002104 11.97967 9.43499 0.85130 0.006146 0.009652 -0.004477 10.09387 11.48418 11.04084 0.004867 -0.001812 -0.007371 8.35619 9.73680 10.93307 0.003156 -0.006452 -0.001576 1.25049 11.84658 0.10270 0.013798 0.002532 0.005686 1.81551 12.53583 2.42515 0.005033 -0.000475 0.009217 11.01258 13.06855 3.25004 -0.005342 0.000946 0.006054 10.45189 12.27827 0.97588 -0.001944 0.001894 -0.005471 1.47620 1.84098 7.60551 -0.005749 -0.004371 0.001174 10.86312 12.21833 7.70945 -0.014931 -0.014546 -0.003238 9.74988 1.11337 11.93908 -0.014139 -0.004212 -0.001998 9.10473 1.89049 0.71333 -0.001056 0.001364 0.007443 13.22901 2.68218 1.64380 0.009526 -0.005017 -0.008697 0.49812 1.85684 12.88367 -0.004147 -0.004793 -0.014118 8.92713 4.06666 1.18332 0.007526 -0.005825 -0.003525 7.01449 5.25013 2.22869 0.001323 -0.001501 0.000445 8.45405 4.14056 6.12676 -0.005584 0.002888 -0.000148 10.35218 2.89859 5.07166 0.006383 -0.003020 0.000243 7.23905 9.10570 7.21679 -0.003735 -0.004150 0.000601 3.12151 6.15224 7.17100 -0.014251 0.002993 0.003197 1.11180 10.14374 9.28699 -0.010102 0.000978 -0.001327 13.35108 12.13740 9.93476 0.002305 0.009916 0.003455 3.57966 0.32738 11.54148 0.011963 -0.003295 -0.000807 4.74911 11.67775 11.03652 0.001840 -0.015493 -0.000721 13.16137 3.36650 11.21732 0.008363 0.002245 -0.013149 11.44116 3.42563 9.42251 0.020715 0.002013 -0.004489 1.17615 5.00910 6.92281 0.008914 0.001637 -0.024168 2.91157 4.40644 8.57979 -0.013072 -0.000822 -0.001990 11.76977 7.28520 3.71668 -0.004787 -0.000731 0.003234 9.68641 8.42852 8.21895 0.002614 -0.000850 -0.005252 7.76172 10.64494 2.44771 -0.003422 0.004681 0.004825 6.33667 12.54120 1.72553 -0.000126 0.007669 0.002682 7.81594 1.43256 5.00500 0.003480 -0.001214 -0.000377 9.25237 12.99824 5.73570 -0.001895 -0.005643 -0.002310 3.98189 2.70670 3.03797 -0.002320 0.005608 -0.009750 2.80926 3.45644 0.95986 -0.000535 0.007365 -0.007486 5.85530 1.53900 12.04970 -0.003380 -0.001304 -0.008470 7.04358 0.85914 0.62341 -0.004722 0.001955 -0.002059 11.21261 6.62961 10.33623 -0.012128 -0.007080 -0.007286 3.73717 2.87786 12.19861 -0.005874 -0.002491 -0.005434 ----------------------------------------------------------------------------------- total drift: -0.010373 -0.053407 0.027161 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4405833511 eV energy without entropy= -1428.4893766249 energy(sigma->0) = -1428.45684778 d Force = 0.8275358E-03[-0.964E-03, 0.262E-02] d Energy = 0.8204042E-03 0.713E-05 d Force = 0.4462134E+00[ 0.441E+00, 0.451E+00] d Ewald = 0.4462134E+00 0.239E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000820 1 .order -0.000828 -0.002619 0.000964 (g-gl).g = 0.507E-02 g.g = 0.501E-02 gl.gl = 0.620E-02 g(Force) = 0.501E-02 g(Stress)= 0.000E+00 ortho =-0.565E-04 gamma = 0.81686 trial = 0.52714 opt step = 0.38531 (harmonic = 0.38531) maximal distance =0.00153018 next E = -1428.440720 (d E = -0.00096) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.6085914E-04 (-0.3517598E-02) number of electron 692.0000065 magnetization augmentation part 29.5197645 magnetization free energy = -0.142844064318E+04 energy without entropy= -0.142848942341E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.7181287E-04 (-0.9130866E-04) number of electron 692.0000065 magnetization augmentation part 29.5201418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8913 0.8913 free energy = -0.142844071499E+04 energy without entropy= -0.142848953034E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.4849819E-05 (-0.2928919E-05) number of electron 692.0000065 magnetization augmentation part 29.5201418 magnetization free energy = -0.142844071014E+04 energy without entropy= -0.142848951308E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0978 2 -55.1825 3 -55.2030 4 -57.1191 5 -55.0476 6 -55.2523 7 -55.2675 8 -55.1527 9 -57.1920 10 -57.2150 11 -55.3056 12 -54.3888 13 -54.2731 14 -55.8231 15 -54.3274 16 -54.4435 17 -55.6358 18 -54.2133 19 -54.3178 20 -55.3607 21 -54.3713 22 -54.2071 23 -57.3797 24 -55.4907 25 -55.4884 26 -57.4250 27 -55.3904 28 -55.4957 29 -55.4620 30 -55.3087 31 -57.3591 32 -57.4033 33 -55.2750 34 -54.0774 35 -54.0326 36 -55.3877 37 -53.8328 38 -54.0994 39 -55.5321 40 -54.0968 41 -54.2680 42 -55.2159 43 -54.2297 44 -54.0907 45 -57.2672 46 -55.2947 47 -55.3740 48 -57.2573 49 -55.2420 50 -55.4432 51 -55.2161 52 -55.1608 53 -56.9030 54 -57.4477 55 -55.3339 56 -54.1653 57 -54.2547 58 -55.6580 59 -54.1374 60 -54.2366 61 -55.9371 62 -54.3405 63 -54.5179 64 -55.3584 65 -54.6281 66 -54.4708 67 -57.1728 68 -55.3509 69 -55.3545 70 -57.2419 71 -55.1948 72 -55.2971 73 -55.3440 74 -55.2740 75 -57.2840 76 -57.1318 77 -55.2657 78 -54.1271 79 -54.1854 80 -55.7092 81 -54.0928 82 -54.1490 83 -56.4083 84 -54.9796 85 -54.9842 86 -55.9964 87 -55.1411 88 -54.5747 89 -57.8301 90 -55.5587 91 -55.5637 92 -57.6752 93 -55.3707 94 -55.3991 95 -55.3802 96 -55.3613 97 -57.3081 98 -57.2525 99 -55.4062 100 -54.5037 101 -54.3933 102 -55.8213 103 -54.2734 104 -54.4824 105 -55.4198 106 -53.7475 107 -53.8125 108 -53.6094 109 -53.9419 110 -54.0097 111 -70.2234 112 -70.5698 113 -70.8664 114 -70.8298 115 -70.6461 116 -70.5249 117 -70.5532 118 -70.6523 119 -71.1479 120 -70.7604 121 -77.2174 122 -75.7964 123 -75.7656 124 -75.8977 125 -75.9568 126 -76.8191 127 -76.0553 128 -76.1495 129 -76.1034 130 -76.1091 131 -77.2608 132 -76.0493 133 -75.8931 134 -75.4825 135 -75.7157 136 -77.1555 137 -75.8075 138 -75.9802 139 -75.9721 140 -75.8429 141 -77.0941 142 -76.6564 143 -76.4001 144 -76.0262 145 -75.9466 146 -37.9104 147 -38.0618 148 -37.5777 149 -37.5896 150 -37.7140 151 -37.7248 152 -37.4379 153 -37.4708 154 -37.7178 155 -37.6168 156 -38.3682 157 -38.1732 158 -37.2414 159 -37.3729 160 -36.9112 161 -37.2381 162 -37.2898 163 -37.3826 164 -37.5397 165 -37.4039 166 -38.2450 167 -38.0794 168 -37.2105 169 -37.6801 170 -37.3700 171 -37.3967 172 -37.5813 173 -37.6833 174 -37.9991 175 -37.8309 176 -38.1405 177 -38.2318 178 -37.2300 179 -37.6419 180 -37.3327 181 -37.1653 182 -37.8220 183 -38.0681 184 -38.1525 185 -37.6997 186 -38.2900 187 -38.3256 188 -37.6661 189 -37.7098 190 -37.5617 191 -37.7808 192 -36.8412 193 -37.0069 194 -37.3020 195 -37.5435 196 -39.8064 197 -36.7720 E-fermi : -0.3446 XC(G=0): -7.3932 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9502 2.00000 2 -22.6465 2.00000 3 -22.6193 2.00000 4 -22.5904 2.00000 5 -22.5869 2.00000 6 -22.5339 2.00000 7 -22.5336 2.00000 8 -22.4993 2.00000 9 -22.4198 2.00000 10 -22.3992 2.00000 11 -22.3638 2.00000 12 -22.3522 2.00000 13 -22.3099 2.00000 14 -22.2519 2.00000 15 -22.1785 2.00000 16 -22.0616 2.00000 17 -22.0394 2.00000 18 -21.9385 2.00000 19 -21.8824 2.00000 20 -21.8485 2.00000 21 -21.8396 2.00000 22 -21.8216 2.00000 23 -21.7503 2.00000 24 -21.6925 2.00000 25 -21.4516 2.00000 26 -20.2441 2.00000 27 -19.9132 2.00000 28 -19.8523 2.00000 29 -19.8448 2.00000 30 -19.7306 2.00000 31 -19.6928 2.00000 32 -19.6900 2.00000 33 -19.6643 2.00000 34 -19.6158 2.00000 35 -19.3403 2.00000 36 -18.1275 2.00000 37 -18.0611 2.00000 38 -17.9294 2.00000 39 -17.8954 2.00000 40 -17.7075 2.00000 41 -17.2446 2.00000 42 -17.0918 2.00000 43 -17.0731 2.00000 44 -16.9361 2.00000 45 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144 -8.3056 2.00000 145 -8.2378 2.00000 146 -8.0992 2.00000 147 -8.0608 2.00000 148 -8.0374 2.00000 149 -7.9766 2.00000 150 -7.8633 2.00000 151 -7.8220 2.00000 152 -7.8042 2.00000 153 -7.7546 2.00000 154 -7.7444 2.00000 155 -7.6681 2.00000 156 -7.6267 2.00000 157 -7.5837 2.00000 158 -7.5297 2.00000 159 -7.4862 2.00000 160 -7.3805 2.00000 161 -7.3479 2.00000 162 -7.3017 2.00000 163 -7.2581 2.00000 164 -7.1724 2.00000 165 -7.1518 2.00000 166 -7.1137 2.00000 167 -7.0981 2.00000 168 -7.0770 2.00000 169 -7.0752 2.00000 170 -7.0604 2.00000 171 -7.0087 2.00000 172 -6.9856 2.00000 173 -6.9722 2.00000 174 -6.9605 2.00000 175 -6.9208 2.00000 176 -6.8903 2.00000 177 -6.8669 2.00000 178 -6.8439 2.00000 179 -6.8092 2.00000 180 -6.7771 2.00000 181 -6.7680 2.00000 182 -6.7502 2.00000 183 -6.7001 2.00000 184 -6.6936 2.00000 185 -6.6423 2.00000 186 -6.6400 2.00000 187 -6.6128 2.00000 188 -6.5928 2.00000 189 -6.5434 2.00000 190 -6.5268 2.00000 191 -6.4750 2.00000 192 -6.4321 2.00000 193 -6.4125 2.00000 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-74.63123 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.1636680 -13.7105012 -16.7280483 1.2815124 -1.1346636 4.5130253 in kB -11.3063733 -9.0316386 -11.0194138 0.8441819 -0.7474469 2.9729047 external PRESSURE = -10.4524752 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-1428.4895130807 energy(sigma->0) = -1428.45697779 d Force = 0.1301829E-03[ 0.957E-06, 0.259E-03] d Energy = 0.1267883E-03 0.339E-05 d Force =-0.1190707E+00[-0.119E+00,-0.119E+00] d Ewald =-0.1190710E+00 0.334E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2664132E-03 (-0.2263348E-01) number of electron 692.0000067 magnetization augmentation part 29.5207247 magnetization free energy = -0.142844098140E+04 energy without entropy= -0.142848980565E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.4565283E-03 (-0.5566865E-03) number of electron 692.0000067 magnetization augmentation part 29.5210759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8958 0.8958 free energy = -0.142844143793E+04 energy without entropy= -0.142849032906E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.2815963E-04 (-0.1529988E-04) number of electron 692.0000067 magnetization augmentation part 29.5213235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3599 1.0169 1.7029 free energy = -0.142844140977E+04 energy without entropy= -0.142849031707E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 4) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.5008667E-05 (-0.6578513E-05) number of electron 692.0000067 magnetization augmentation part 29.5213235 magnetization free energy = -0.142844140476E+04 energy without entropy= -0.142849038415E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0977 2 -55.1837 3 -55.2039 4 -57.1194 5 -55.0478 6 -55.2525 7 -55.2678 8 -55.1530 9 -57.1924 10 -57.2165 11 -55.3056 12 -54.3885 13 -54.2725 14 -55.8229 15 -54.3275 16 -54.4438 17 -55.6353 18 -54.2129 19 -54.3174 20 -55.3606 21 -54.3715 22 -54.2072 23 -57.3784 24 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-0.450 -0.027 -0.310 -0.105 -0.003 -0.069 -4.362 2.235 0.285 0.049 0.238 0.067 0.002 0.045 -0.450 0.285 1.886 -0.200 0.247 0.204 -0.039 0.035 -0.027 0.049 -0.200 1.399 0.209 -0.039 0.119 0.027 -0.310 0.238 0.247 0.209 1.529 0.035 0.027 0.131 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006 -0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003 -0.069 0.045 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3870.45158 49.81514 -3019.12377 -191.39198 2243.77774 1104.94465 Hartree 5967.58162 9614.82485 6478.85616 -316.88459 1142.10714 200.91792 E(xc) -2773.16012 -2774.83679 -2772.63339 1.01318 5.77203 4.85490 Local -10738.82804-18393.65251-12155.87112 535.37670 -3315.10087 -1226.95237 n-local -1260.34711 -1259.31504 -1258.51153 -8.10044 -0.07532 -5.12907 augment 137.07177 139.27023 140.78988 -0.37223 2.31243 0.25788 Kinetic 11615.90549 11705.64697 11665.18413 -18.37918 -79.90143 -74.54714 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.4104135 -13.4296207 -16.4921090 1.2614580 -1.1082928 4.3467672 in kB -11.4689141 -8.8466117 -10.8639914 0.8309713 -0.7300754 2.8633840 external PRESSURE = -10.3931724 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 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----------------------------------------------------------------------------------------------- 0.877E+01 0.461E+01 0.599E+02 0.175E-11 -.185E-12 0.213E-13 -.877E+01 -.465E+01 -.599E+02 -.172E-01 0.420E-02 0.498E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.53402 5.98974 11.86450 -0.010543 -0.012798 0.000407 0.29473 6.68768 12.46380 0.001215 -0.007540 0.006150 0.38196 7.96233 11.88661 0.001291 0.004726 -0.001698 12.70707 8.07810 10.85527 -0.009074 -0.004293 -0.004371 1.30294 8.90673 12.32422 0.006912 -0.014410 0.010645 2.11345 8.48899 13.37289 0.005612 0.003872 0.000529 2.03901 7.20511 0.46147 0.003897 -0.005267 0.002075 1.13285 6.25212 0.01357 0.007281 0.012029 -0.000837 2.88684 7.17338 1.67968 -0.003512 -0.017336 0.000965 3.00505 9.31849 0.74628 -0.001231 0.002760 -0.011878 3.64311 9.06694 3.11285 0.003207 -0.002701 -0.001724 4.57348 10.09426 3.25273 0.002254 -0.001000 0.003063 4.65636 10.80681 4.44991 0.003114 -0.000281 -0.006128 3.80285 10.46911 5.49806 -0.004714 0.002916 0.004964 2.87677 9.42652 5.36565 -0.005268 0.004633 0.006027 2.79633 8.72555 4.17658 -0.008567 -0.001854 0.003886 4.44097 12.27101 7.01716 0.008546 -0.012810 -0.010033 5.82904 12.37283 7.04764 0.000601 0.003839 0.001583 6.41114 0.03157 7.62011 -0.001211 -0.005555 0.000910 5.59926 1.03808 8.14433 0.002763 0.022080 0.015985 4.20664 0.94330 8.07034 0.005322 0.000175 0.002100 3.63212 13.29185 7.50245 -0.003335 0.001957 0.002162 7.14737 2.06269 9.84355 0.010314 0.002491 0.013633 7.26374 3.43156 10.41587 -0.004066 -0.000331 -0.006318 6.30494 4.24492 9.80377 0.008695 -0.001592 -0.000423 5.62473 3.44839 8.76143 0.001600 0.007450 -0.000033 6.09777 5.57507 10.15612 -0.001872 -0.010690 -0.008942 6.96899 6.05651 11.12415 0.000588 0.002983 0.005815 7.94832 5.25122 11.71151 -0.008540 -0.001070 -0.000188 8.12077 3.90726 11.40164 0.000738 0.007921 0.009437 8.79830 6.10556 12.56685 -0.018473 0.002798 -0.013645 7.15910 7.44885 11.60911 -0.001143 -0.014456 -0.004070 9.21391 8.56390 12.55427 0.001958 -0.004821 0.008425 10.21674 8.50580 0.05722 -0.004843 -0.002507 -0.002535 11.20590 9.47858 0.08659 0.006067 0.005312 0.000669 11.17289 10.53133 12.64699 0.001199 0.017366 -0.007449 10.13771 10.63432 11.71863 0.010097 0.000043 0.000700 9.15850 9.64895 11.66489 0.003496 -0.002207 -0.004411 12.51948 11.97672 0.42570 0.011107 -0.005450 -0.007098 0.45531 12.10685 0.80102 0.009906 0.008893 0.017190 0.77357 12.50272 2.10578 -0.002860 -0.001581 -0.013702 13.14417 12.80087 2.99581 0.011032 0.006851 0.019181 11.80987 12.77641 2.56658 0.003791 0.003828 0.002623 11.49163 12.34977 1.29374 -0.005926 0.006112 0.007083 12.49539 12.31757 5.29048 -0.006217 0.004929 0.007962 12.54670 13.03231 6.57074 0.010331 0.006265 -0.013064 0.19439 0.48506 6.50385 -0.011642 -0.002937 0.007119 0.67530 0.53798 5.07882 0.000348 0.004415 0.016832 0.61331 1.17671 7.63750 -0.003721 0.000973 -0.000530 13.24968 0.96856 8.78758 -0.010397 0.006793 -0.010815 12.08758 0.20187 8.76425 0.002856 0.009831 0.001136 11.72394 12.88816 7.67615 -0.008085 0.007345 0.007153 11.39418 0.30577 10.06061 0.013430 0.006621 -0.008166 0.04629 1.49516 10.20172 0.024052 0.007927 -0.010292 11.86444 1.47353 12.21847 0.011106 -0.004383 -0.020321 10.51524 1.48606 12.61723 0.015241 -0.002081 0.008508 10.15240 1.92975 0.41676 0.004407 -0.012000 -0.018689 11.12767 2.39270 1.30113 0.000345 0.004848 0.004082 12.47190 2.36274 0.92510 0.013402 -0.007403 -0.004507 12.84325 1.89383 13.13902 -0.003776 -0.001890 0.009299 9.74149 3.38288 3.06420 -0.004687 -0.000584 -0.003997 8.79592 4.02923 2.26103 0.010077 -0.006601 -0.004840 7.73129 4.71291 2.85178 -0.005592 0.002598 0.006458 7.60415 4.75382 4.23775 -0.008025 0.000767 0.006770 8.54497 4.09181 5.03900 -0.001335 0.000697 -0.000448 9.60380 3.40446 4.46025 0.004464 0.000105 -0.015622 5.37778 5.37943 5.40722 -0.031752 -0.033934 -0.010496 5.10628 6.51905 6.35608 0.001808 0.000875 -0.013161 6.21568 7.37348 6.34306 -0.012950 -0.002523 -0.001492 7.15304 6.88576 5.31008 0.014716 0.012016 -0.000626 6.36618 8.45277 7.21042 0.001576 -0.012369 -0.018464 5.29929 8.65817 8.07225 -0.008206 -0.000172 0.008324 4.14444 7.87432 8.03442 0.005161 -0.002748 -0.000281 4.01560 6.77106 7.18754 -0.009422 0.010488 0.011897 3.14560 8.49905 8.94651 -0.008034 -0.008997 -0.003179 5.10379 9.75665 9.04750 0.019947 0.005238 -0.007015 3.04786 10.78984 10.01934 -0.000294 -0.013323 0.000451 1.68517 10.94569 9.74512 0.004164 -0.001288 0.006986 1.01713 12.11520 10.09646 -0.009662 -0.012496 -0.001525 1.72419 13.19259 10.63751 0.009569 -0.002631 -0.003716 3.05309 12.99426 11.02602 -0.000425 0.003510 0.005861 3.70941 11.79678 10.74371 0.001596 -0.000574 0.006467 1.49032 3.64868 10.05557 0.022662 -0.012262 0.023269 0.09109 3.06912 10.20714 0.008436 -0.002771 0.007740 12.49860 3.59298 9.21900 -0.011273 -0.006177 0.007720 12.89883 4.30313 8.13928 -0.006056 0.006937 -0.009034 0.90386 4.53003 7.86341 0.016255 -0.000033 -0.004823 1.85984 4.18961 8.75736 -0.023983 -0.002604 0.000988 11.01761 5.87076 7.92730 -0.006960 0.001575 -0.003161 10.81581 6.99802 7.01374 0.004181 -0.002174 -0.000170 11.46006 6.71108 5.80127 -0.001489 -0.006962 0.000556 12.24201 5.46381 5.98790 -0.006828 0.008805 0.001279 11.33800 7.53613 4.68621 0.002856 -0.005645 0.010376 10.58325 8.68366 4.90310 0.003920 0.006403 -0.004222 10.06234 9.01787 6.15524 0.007643 -0.002379 -0.000334 10.13665 8.18226 7.25682 0.001501 0.006625 -0.002643 9.28832 10.26633 6.03022 0.003122 -0.005737 0.017016 10.05110 9.66645 3.92445 0.003813 -0.000307 -0.003523 8.57350 11.69647 4.14764 -0.002678 -0.002506 0.001482 7.78224 11.58408 3.00070 0.001030 -0.002797 0.003162 6.99067 12.65560 2.58890 -0.005592 0.006960 -0.002448 6.99531 0.37040 3.33807 0.009846 0.002911 0.007387 7.83189 0.49573 4.45225 -0.002428 0.004306 -0.001571 8.62297 12.90549 4.85292 -0.002375 0.008267 0.001290 5.55468 1.73013 1.94187 -0.009297 0.005919 0.006631 4.36777 2.45990 2.04748 -0.000430 0.005225 -0.001808 3.72753 2.87265 0.88228 0.007267 -0.003531 0.002359 4.25411 2.55138 13.09827 -0.004141 -0.000197 -0.004368 5.43697 1.81681 13.01737 -0.005700 0.001006 -0.002515 6.10774 1.41227 0.69965 0.004941 -0.002040 -0.002392 11.99405 6.88235 10.94876 -0.007822 0.002044 -0.004544 3.38562 8.49140 1.83893 0.003909 0.002782 -0.001005 6.15860 2.14935 8.83022 -0.005441 0.011253 -0.004863 8.35857 7.44174 12.36344 -0.008924 0.001571 0.001367 13.32443 13.01555 4.39424 0.002552 0.002094 -0.002960 12.21804 1.05415 10.90219 -0.029869 -0.014910 -0.009933 6.68380 5.63452 4.89276 -0.017098 0.005000 0.008479 3.74861 9.66465 9.48508 -0.002407 -0.010547 -0.002627 11.98104 5.03130 7.33244 -0.001379 -0.009472 0.002530 9.26254 10.57753 4.66819 0.008358 -0.007645 -0.006325 3.76148 11.09640 6.71796 -0.008290 -0.004635 0.015164 12.11070 4.86726 12.11016 -0.006700 -0.004679 -0.004114 12.46480 8.98478 10.07114 -0.008407 -0.003459 -0.004661 3.08496 6.24197 2.44508 0.000127 0.013666 0.000028 3.30994 10.49273 0.60803 0.005587 -0.014978 0.007117 12.19825 11.47947 12.64097 -0.002176 -0.003059 -0.021283 7.72694 1.04741 10.18775 0.003502 -0.018059 0.013906 4.77125 3.82485 7.96972 0.003769 -0.002485 -0.015845 9.71608 5.74574 13.28578 0.022025 -0.004961 0.027627 6.44677 8.41844 11.39641 -0.019856 0.020669 -0.009677 10.88519 2.76426 2.61464 0.003979 0.002209 0.025536 11.88836 11.28265 5.05062 -0.003263 -0.019084 -0.007523 1.50154 1.27677 4.57591 0.019016 0.010616 -0.010891 10.28767 13.30828 10.31307 -0.008638 0.000727 0.003838 2.25207 3.72308 11.02687 -0.016779 0.002884 -0.023044 1.23203 1.01317 10.83805 -0.006930 0.030176 0.006331 4.67946 4.42873 5.12076 -0.000537 0.024959 0.009952 8.14686 7.44388 4.86599 -0.006711 0.001920 -0.011547 2.00682 8.09864 9.15849 -0.010015 -0.000059 0.009744 5.91694 10.59749 9.38403 0.004593 0.004248 0.002005 6.17083 1.44338 3.14583 0.000200 0.011318 0.004392 10.46473 5.66690 9.00684 -0.014130 -0.012883 0.001626 12.99344 4.90122 5.21151 0.009219 -0.019534 -0.015958 8.73449 10.88562 6.93562 0.001551 0.005379 0.005086 10.19224 9.68497 2.71654 0.001173 -0.000122 0.007805 1.34412 9.91509 11.91840 0.000063 -0.004998 0.000251 1.03665 5.26582 0.46781 -0.001191 -0.002493 0.002335 5.20680 10.36529 2.41060 0.000473 0.001089 0.013531 5.36303 11.62920 4.54421 -0.003518 0.000153 0.008359 2.20016 9.20769 6.19261 0.003296 0.006444 -0.009229 2.05711 7.93258 4.06018 0.013037 0.015998 0.002970 6.47171 11.56682 6.70155 0.003104 -0.002374 0.001109 7.49495 0.08885 7.70877 -0.009658 0.000727 0.003535 3.58389 1.72594 8.49722 0.000466 -0.001553 0.001270 2.55462 13.14800 7.49588 0.014860 -0.001899 0.002716 5.33735 6.19477 9.68322 0.008122 -0.006228 -0.000097 8.89858 3.29920 11.86391 -0.006009 0.005058 0.002404 10.23784 7.69563 0.77776 0.002988 0.005486 0.005071 11.98005 9.43550 0.85112 0.003792 0.007137 -0.004885 10.09400 11.48395 11.04063 0.004249 0.000962 -0.010700 8.35616 9.73633 10.93297 0.009803 -0.005496 0.003128 1.25101 11.84678 0.10323 0.007454 0.002769 0.005468 1.81588 12.53578 2.42545 -0.012015 -0.001195 0.002814 11.01243 13.06848 3.24987 0.011026 -0.004892 -0.008064 10.45196 12.27838 0.97583 0.021742 0.003584 0.000720 1.47612 1.84085 7.60532 -0.011531 -0.008092 0.001696 10.86279 12.21806 7.70951 0.005711 0.001334 -0.005938 9.74951 1.11339 11.93946 -0.010383 -0.001519 0.002848 9.10480 1.89051 0.71344 0.005006 0.001739 0.008085 13.22949 2.68192 1.64330 -0.002751 -0.008481 -0.014968 0.49832 1.85668 12.88322 -0.025791 -0.003428 -0.007350 8.92734 4.06644 1.18337 0.004198 -0.002911 -0.009392 7.01439 5.25016 2.22895 0.002670 -0.002360 0.000088 8.45378 4.14069 6.12661 -0.003656 0.001890 -0.004351 10.35255 2.89842 5.07152 0.001346 0.000439 -0.001738 7.23905 9.10533 7.21650 -0.009006 -0.006421 0.002039 3.12096 6.15264 7.17136 -0.002793 0.008027 0.001217 1.11135 10.14413 9.28708 -0.005975 0.007323 0.002500 13.35100 12.13781 9.93484 0.019129 0.009475 0.005989 3.58017 0.32702 11.54138 0.007386 -0.006275 -0.003113 4.74935 11.67711 11.03654 -0.018992 -0.010530 -0.005571 13.16150 3.36658 11.21705 0.006780 0.003709 -0.004204 11.44122 3.42567 9.42236 0.020112 0.002556 -0.004006 1.17641 5.00878 6.92264 -0.000475 -0.006722 -0.007845 2.91194 4.40653 8.57974 0.000889 0.002167 -0.004595 11.76966 7.28498 3.71680 -0.003115 -0.000966 0.000894 9.68638 8.42871 8.21882 0.002511 -0.002396 -0.002283 7.76158 10.64510 2.44789 -0.004222 0.005911 0.004376 6.33662 12.54158 1.72563 0.002196 0.007025 0.005462 7.81607 1.43263 5.00504 0.004215 0.001928 0.002463 9.25248 12.99789 5.73579 -0.004280 -0.004634 -0.005122 3.98177 2.70696 3.03748 -0.003580 0.006876 -0.000714 2.80916 3.45682 0.95957 0.004406 0.003608 -0.005637 5.85526 1.53891 12.04970 -0.006066 0.000246 0.001338 7.04338 0.85921 0.62344 -0.015530 0.008869 0.000274 11.21206 6.62931 10.33589 0.002783 -0.002813 0.004588 3.73690 2.87776 12.19864 -0.007502 -0.001406 -0.008491 ----------------------------------------------------------------------------------- total drift: -0.015407 -0.040611 0.033232 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4414047624 eV energy without entropy= -1428.4903841535 energy(sigma->0) = -1428.45773123 d Force = 0.6661843E-03[-0.528E-04, 0.139E-02] d Energy = 0.6946230E-03-0.284E-04 d Force =-0.1167395E+01[-0.117E+01,-0.117E+01] d Ewald =-0.1167395E+01 0.272E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000695 1 .order -0.000666 -0.001385 0.000053 (g-gl).g = 0.277E-02 g.g = 0.278E-02 gl.gl = 0.501E-02 g(Force) = 0.278E-02 g(Stress)= 0.000E+00 ortho =-0.675E-05 gamma = 0.55229 trial = 0.49878 opt step = 0.48045 (harmonic = 0.48045) maximal distance =0.00105211 next E = -1428.441377 (d E = -0.00067) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 1) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.6628317E-05 (-0.3087364E-04) number of electron 692.0000067 magnetization augmentation part 29.5212141 magnetization free energy = -0.142844140314E+04 energy without entropy= -0.142849038467E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 2) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.4861795E-06 (-0.1016045E-05) number of electron 692.0000067 magnetization augmentation part 29.5212141 magnetization free energy = -0.142844140363E+04 energy without entropy= -0.142849041731E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0979 2 -55.1836 3 -55.2039 4 -57.1193 5 -55.0477 6 -55.2525 7 -55.2677 8 -55.1530 9 -57.1924 10 -57.2163 11 -55.3056 12 -54.3883 13 -54.2723 14 -55.8228 15 -54.3273 16 -54.4436 17 -55.6351 18 -54.2127 19 -54.3173 20 -55.3605 21 -54.3712 22 -54.2070 23 -57.3784 24 -55.4892 25 -55.4870 26 -57.4250 27 -55.3896 28 -55.4940 29 -55.4607 30 -55.3081 31 -57.3588 32 -57.4031 33 -55.2752 34 -54.0773 35 -54.0330 36 -55.3882 37 -53.8338 38 -54.0999 39 -55.5323 40 -54.0972 41 -54.2694 42 -55.2169 43 -54.2309 44 -54.0914 45 -57.2665 46 -55.2929 47 -55.3722 48 -57.2578 49 -55.2409 50 -55.4423 51 -55.2148 52 -55.1604 53 -56.9057 54 -57.4482 55 -55.3341 56 -54.1669 57 -54.2554 58 -55.6586 59 -54.1381 60 -54.2372 61 -55.9383 62 -54.3407 63 -54.5179 64 -55.3592 65 -54.6288 66 -54.4716 67 -57.1717 68 -55.3510 69 -55.3546 70 -57.2422 71 -55.1949 72 -55.2960 73 -55.3432 74 -55.2742 75 -57.2840 76 -57.1303 77 -55.2637 78 -54.1256 79 -54.1824 80 -55.7074 81 -54.0904 82 -54.1476 83 -56.4087 84 -54.9817 85 -54.9850 86 -55.9971 87 -55.1412 88 -54.5758 89 -57.8294 90 -55.5582 91 -55.5635 92 -57.6745 93 -55.3706 94 -55.3992 95 -55.3802 96 -55.3615 97 -57.3085 98 -57.2529 99 -55.4070 100 -54.5042 101 -54.3937 102 -55.8227 103 -54.2741 104 -54.4828 105 -55.4212 106 -53.7484 107 -53.8136 108 -53.6104 109 -53.9428 110 -54.0109 111 -70.2220 112 -70.5737 113 -70.8676 114 -70.8292 115 -70.6481 116 -70.5250 117 -70.5569 118 -70.6551 119 -71.1454 120 -70.7622 121 -77.2178 122 -75.7957 123 -75.7662 124 -75.8957 125 -75.9568 126 -76.8196 127 -76.0521 128 -76.1504 129 -76.1047 130 -76.1107 131 -77.2631 132 -76.0483 133 -75.8941 134 -75.4914 135 -75.7139 136 -77.1517 137 -75.8009 138 -75.9782 139 -75.9724 140 -75.8381 141 -77.0973 142 -76.6565 143 -76.4007 144 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4.89279 -0.017608 0.004879 0.006912 3.74860 9.66466 9.48506 -0.001993 -0.011276 -0.001799 11.98106 5.03133 7.33245 -0.002617 -0.010802 0.001744 9.26255 10.57753 4.66818 0.007750 -0.007317 -0.005049 3.76148 11.09639 6.71796 -0.008821 -0.004178 0.015164 12.11073 4.86728 12.11018 -0.008740 -0.005421 -0.005770 12.46483 8.98480 10.07115 -0.010283 -0.004837 -0.005340 3.08495 6.24196 2.44504 0.000897 0.013954 0.002655 3.30991 10.49273 0.60801 0.007191 -0.014634 0.008553 12.19824 11.47946 12.64096 -0.001499 -0.001754 -0.020202 7.72695 1.04739 10.18772 0.003366 -0.017587 0.016223 4.77122 3.82487 7.96974 0.005066 -0.003687 -0.017297 9.71610 5.74571 13.28577 0.019091 -0.002390 0.026303 6.44678 8.41848 11.39643 -0.020052 0.017323 -0.011031 10.88519 2.76428 2.61466 0.003340 0.001355 0.024328 11.88833 11.28264 5.05061 -0.001632 -0.018593 -0.006757 1.50154 1.27678 4.57590 0.019029 0.009761 -0.010066 10.28769 13.30829 10.31309 -0.007159 0.000814 0.002208 2.25203 3.72307 11.02689 -0.014310 0.003950 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0.002647 -0.002318 0.000324 8.45380 4.14069 6.12662 -0.003771 0.001979 -0.004252 10.35253 2.89843 5.07153 0.001562 0.000341 -0.001726 7.23905 9.10535 7.21652 -0.008925 -0.006466 0.001945 3.12099 6.15262 7.17133 -0.003187 0.008023 0.001398 1.11137 10.14410 9.28707 -0.006194 0.007221 0.002381 13.35101 12.13779 9.93484 0.018556 0.009606 0.005947 3.58014 0.32704 11.54139 0.007652 -0.006164 -0.003016 4.74933 11.67714 11.03653 -0.018238 -0.010758 -0.005407 13.16149 3.36658 11.21706 0.006782 0.003677 -0.004496 11.44123 3.42567 9.42236 0.019887 0.002570 -0.004014 1.17640 5.00880 6.92264 -0.000162 -0.006542 -0.008092 2.91191 4.40652 8.57974 0.000706 0.002169 -0.004474 11.76966 7.28500 3.71680 -0.003172 -0.000981 0.001044 9.68638 8.42869 8.21883 0.002464 -0.002236 -0.002344 7.76159 10.64509 2.44788 -0.004219 0.006005 0.004503 6.33662 12.54155 1.72563 0.002123 0.007067 0.005492 7.81606 1.43262 5.00503 0.004184 0.002025 0.002516 9.25247 12.99791 5.73579 -0.004219 -0.004667 -0.005014 3.98178 2.70695 3.03751 -0.003643 0.006961 -0.000911 2.80917 3.45680 0.95959 0.004278 0.003754 -0.005664 5.85526 1.53892 12.04969 -0.005993 0.000248 0.001199 7.04339 0.85921 0.62344 -0.015393 0.008820 0.000212 11.21209 6.62933 10.33590 0.001998 -0.002986 0.004093 3.73691 2.87776 12.19864 -0.007605 -0.001294 -0.008551 ----------------------------------------------------------------------------------- total drift: -0.012632 -0.048807 0.027043 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4414036290 eV energy without entropy= -1428.4904173140 energy(sigma->0) = -1428.45774152 d Force =-0.2058579E-06[-0.235E-05, 0.194E-05] d Energy =-0.1133471E-05 0.928E-06 d Force = 0.4295821E-01[ 0.430E-01, 0.430E-01] d Ewald = 0.4295814E-01 0.749E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2669901E-03 (-0.1637232E-01) number of electron 692.0000068 magnetization augmentation part 29.5210959 magnetization free energy = -0.142844167013E+04 energy without entropy= -0.142849067629E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3194785E-03 (-0.3908178E-03) number of electron 692.0000068 magnetization augmentation part 29.5215752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9320 0.9320 free energy = -0.142844198961E+04 energy without entropy= -0.142849098336E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1660435E-04 (-0.1046045E-04) number of electron 692.0000068 magnetization augmentation part 29.5215463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 1.0189 1.8120 free energy = -0.142844197301E+04 energy without entropy= -0.142849100630E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 4) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.1746797E-05 (-0.3653902E-05) number of electron 692.0000068 magnetization augmentation part 29.5215463 magnetization free energy = -0.142844197126E+04 energy without entropy= -0.142849099656E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0988 2 -55.1846 3 -55.2048 4 -57.1199 5 -55.0477 6 -55.2527 7 -55.2679 8 -55.1532 9 -57.1923 10 -57.2162 11 -55.3047 12 -54.3872 13 -54.2717 14 -55.8221 15 -54.3264 16 -54.4426 17 -55.6345 18 -54.2123 19 -54.3168 20 -55.3604 21 -54.3709 22 -54.2065 23 -57.3791 24 -55.4907 25 -55.4880 26 -57.4260 27 -55.3908 28 -55.4957 29 -55.4622 30 -55.3096 31 -57.3593 32 -57.4043 33 -55.2762 34 -54.0775 35 -54.0333 36 -55.3891 37 -53.8340 38 -54.1006 39 -55.5335 40 -54.0978 41 -54.2694 42 -55.2177 43 -54.2310 44 -54.0917 45 -57.2672 46 -55.2935 47 -55.3725 48 -57.2586 49 -55.2405 50 -55.4421 51 -55.2147 52 -55.1613 53 -56.9057 54 -57.4481 55 -55.3343 56 -54.1672 57 -54.2556 58 -55.6588 59 -54.1382 60 -54.2369 61 -55.9375 62 -54.3403 63 -54.5171 64 -55.3582 65 -54.6283 66 -54.4711 67 -57.1707 68 -55.3491 69 -55.3530 70 -57.2422 71 -55.1942 72 -55.2951 73 -55.3417 74 -55.2728 75 -57.2836 76 -57.1302 77 -55.2636 78 -54.1257 79 -54.1821 80 -55.7075 81 -54.0909 82 -54.1474 83 -56.4110 84 -54.9813 85 -54.9841 86 -55.9971 87 -55.1398 88 -54.5751 89 -57.8295 90 -55.5595 91 -55.5650 92 -57.6741 93 -55.3715 94 -55.4001 95 -55.3810 96 -55.3625 97 -57.3095 98 -57.2525 99 -55.4066 100 -54.5041 101 -54.3933 102 -55.8223 103 -54.2738 104 -54.4827 105 -55.4208 106 -53.7482 107 -53.8139 108 -53.6105 109 -53.9429 110 -54.0104 111 -70.2208 112 -70.5715 113 -70.8694 114 -70.8328 115 -70.6506 116 -70.5263 117 -70.5539 118 -70.6549 119 -71.1446 120 -70.7616 121 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-74.66741 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.5855263 -13.3171795 -16.3494240 1.3806818 -1.0420710 4.3892548 in kB -11.5842677 -8.7725423 -10.7699992 0.9095086 -0.6864526 2.8913723 external PRESSURE = -10.3756031 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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entropy= -1428.4909965596 energy(sigma->0) = -1428.45831303 d Force = 0.5446857E-03[ 0.996E-04, 0.990E-03] d Energy = 0.5676313E-03-0.229E-04 d Force = 0.2060433E+00[ 0.205E+00, 0.207E+00] d Ewald = 0.2060422E+00 0.110E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000568 1 .order -0.000545 -0.000990 -0.000100 (g-gl).g = 0.179E-02 g.g = 0.192E-02 gl.gl = 0.278E-02 g(Force) = 0.192E-02 g(Stress)= 0.000E+00 ortho = 0.128E-03 gamma = 0.64432 trial = 0.49511 opt step = 0.55052 (harmonic = 0.55052) maximal distance =0.00103840 next E = -1428.441954 (d E = -0.00055) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.6026909E-05 (-0.2076281E-03) number of electron 692.0000068 magnetization augmentation part 29.5213591 magnetization free energy = -0.142844197903E+04 energy without entropy= -0.142849104699E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 2) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) :-0.3450594E-05 (-0.4799636E-05) number of electron 692.0000068 magnetization augmentation part 29.5213591 magnetization free energy = -0.142844198248E+04 energy without entropy= -0.142849104068E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0988 2 -55.1844 3 -55.2046 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-190.16975 2243.89062 1105.99220 Hartree 5966.47216 9614.58766 6479.84088 -316.81238 1141.89797 201.32122 E(xc) -2773.16805 -2774.84650 -2772.64070 1.01733 5.77228 4.85665 Local -10736.14074-18393.33108-12158.22552 534.31482 -3314.90102 -1228.21786 n-local -1260.33257 -1259.34404 -1258.54935 -8.11303 -0.07301 -5.12964 augment 137.05780 139.27554 140.78542 -0.37611 2.31101 0.25478 Kinetic 11615.68925 11705.88932 11665.36571 -18.46478 -79.93080 -74.68222 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.5867698 -13.2886473 -16.3188800 1.3960886 -1.0329649 4.3951360 in kB -11.5850869 -8.7537470 -10.7498788 0.9196576 -0.6804540 2.8952464 external PRESSURE = -10.3629042 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal 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3.59295 9.21918 0.027448 -0.001681 -0.000068 12.89874 4.30280 8.13916 -0.004956 0.001440 0.001553 0.90420 4.52964 7.86355 -0.001350 0.008155 -0.023557 1.86000 4.18972 8.75723 -0.005137 -0.009484 0.014807 11.01708 5.87058 7.92684 -0.004296 -0.014162 0.012956 10.81599 6.99788 7.01378 -0.000437 0.004927 -0.001108 11.46007 6.71077 5.80130 -0.000848 -0.002851 0.003735 12.24168 5.46361 5.98783 0.022037 -0.024726 -0.016491 11.33827 7.53601 4.68655 -0.000788 0.003242 -0.000561 10.58366 8.68394 4.90314 0.007597 -0.004576 0.005722 10.06287 9.01789 6.15548 0.003908 0.004922 -0.004617 10.13689 8.18230 7.25692 0.006398 -0.000782 -0.004200 9.28851 10.26630 6.03075 0.007458 -0.005036 -0.000710 10.05120 9.66653 3.92463 0.005171 -0.001760 0.005192 8.57343 11.69645 4.14783 -0.002654 -0.002593 0.001093 7.78213 11.58426 3.00089 -0.003894 0.006835 0.002354 6.99055 12.65609 2.58899 0.005928 -0.003164 0.005582 6.99546 0.37083 3.33817 0.003509 0.002821 0.000968 7.83193 0.49593 4.45232 0.002995 0.003070 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10.09421 11.48369 11.04018 0.005029 -0.001156 -0.009441 8.35633 9.73567 10.93293 0.009369 -0.003017 0.000903 1.25175 11.84707 0.10396 0.001648 0.004353 0.007878 1.81603 12.53570 2.42581 -0.018402 -0.001538 -0.002338 11.01256 13.06826 3.24939 0.012592 -0.004276 -0.007064 10.45259 12.27858 0.97584 0.016496 0.004229 -0.000071 1.47581 1.84054 7.60511 -0.007496 -0.004197 0.002102 10.86268 12.21790 7.70946 0.012811 0.008106 -0.006729 9.74888 1.11340 11.94000 0.003321 0.003364 0.012012 9.10496 1.89056 0.71372 0.009764 0.000166 0.004610 13.22992 2.68142 1.64238 -0.000260 -0.006908 -0.009347 0.49797 1.85646 12.88261 -0.026505 -0.002421 -0.003377 8.92761 4.06615 1.18325 0.002058 -0.000406 -0.010184 7.01431 5.25017 2.22927 0.000877 -0.000636 -0.003442 8.45341 4.14088 6.12630 -0.000810 0.000379 -0.003894 10.35297 2.89826 5.07130 -0.004895 0.005162 -0.006921 7.23890 9.10479 7.21619 -0.007529 -0.005102 0.001653 3.12031 6.15331 7.17180 0.000285 0.008688 0.000389 1.11073 10.14479 9.28727 -0.001436 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12.19853 -0.006941 -0.001465 -0.007442 ----------------------------------------------------------------------------------- total drift: -0.008557 -0.046344 0.025230 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4419824846 eV energy without entropy= -1428.4910406769 energy(sigma->0) = -1428.45833522 d Force = 0.7901047E-05[ 0.465E-05, 0.111E-04] d Energy = 0.1122430E-04-0.332E-05 d Force = 0.2294775E-01[ 0.229E-01, 0.230E-01] d Ewald = 0.2294754E-01 0.207E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3281713E-03 (-0.7099761E-02) number of electron 692.0000069 magnetization augmentation part 29.5211961 magnetization free energy = -0.142844230721E+04 energy without entropy= -0.142849135329E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1366519E-03 (-0.1672451E-03) number of electron 692.0000069 magnetization augmentation part 29.5214626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9460 0.9460 free energy = -0.142844244386E+04 energy without entropy= -0.142849146969E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 3) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.6054463E-05 (-0.4129504E-05) number of electron 692.0000069 magnetization augmentation part 29.5214626 magnetization free energy = -0.142844243780E+04 energy without entropy= -0.142849145813E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1000 2 -55.1849 3 -55.2050 4 -57.1203 5 -55.0472 6 -55.2531 7 -55.2684 8 -55.1532 9 -57.1926 10 -57.2161 11 -55.3047 12 -54.3867 13 -54.2717 14 -55.8220 15 -54.3260 16 -54.4420 17 -55.6344 18 -54.2121 19 -54.3161 20 -55.3598 21 -54.3701 22 -54.2058 23 -57.3800 24 -55.4909 25 -55.4883 26 -57.4257 27 -55.3906 28 -55.4956 29 -55.4621 30 -55.3093 31 -57.3591 32 -57.4047 33 -55.2754 34 -54.0769 35 -54.0329 36 -55.3886 37 -53.8334 38 -54.0998 39 -55.5335 40 -54.0980 41 -54.2691 42 -55.2172 43 -54.2302 44 -54.0910 45 -57.2672 46 -55.2937 47 -55.3729 48 -57.2593 49 -55.2399 50 -55.4423 51 -55.2153 52 -55.1615 53 -56.9052 54 -57.4486 55 -55.3340 56 -54.1669 57 -54.2553 58 -55.6585 59 -54.1378 60 -54.2363 61 -55.9370 62 -54.3403 63 -54.5167 64 -55.3580 65 -54.6277 66 -54.4706 67 -57.1711 68 -55.3500 69 -55.3538 70 -57.2423 71 -55.1944 72 -55.2955 73 -55.3423 74 -55.2733 75 -57.2833 76 -57.1309 77 -55.2638 78 -54.1256 79 -54.1822 80 -55.7077 81 -54.0914 82 -54.1474 83 -56.4120 84 -54.9825 85 -54.9834 86 -55.9970 87 -55.1406 88 -54.5762 89 -57.8296 90 -55.5596 91 -55.5652 92 -57.6745 93 -55.3712 94 -55.4003 95 -55.3815 96 -55.3628 97 -57.3099 98 -57.2523 99 -55.4065 100 -54.5036 101 -54.3931 102 -55.8225 103 -54.2743 104 -54.4826 105 -55.4215 106 -53.7487 107 -53.8143 108 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7.01379 0.000048 0.000652 0.000697 11.46007 6.71057 5.80135 0.002199 -0.001340 0.000834 12.24174 5.46323 5.98762 0.006406 -0.015634 -0.002278 11.33841 7.53598 4.68673 -0.001359 0.003043 -0.003285 10.58397 8.68403 4.90323 0.006869 -0.005930 0.007597 10.06319 9.01795 6.15556 0.003195 0.004916 -0.001904 10.13710 8.18232 7.25693 0.005755 -0.000600 -0.003219 9.28869 10.26623 6.03102 0.003439 0.002673 -0.002556 10.05131 9.66655 3.92479 0.006486 -0.002397 0.001194 8.57337 11.69642 4.14794 -0.003189 0.000370 0.001932 7.78202 11.58444 3.00102 -0.002846 0.004622 0.003146 6.99055 12.65632 2.58910 0.004872 0.000686 0.007932 6.99557 0.37109 3.33823 0.000446 0.003583 -0.000364 7.83199 0.49607 4.45239 0.003069 0.004892 0.003718 8.62292 12.90569 4.85307 -0.002552 -0.001934 -0.002672 5.55427 1.73059 1.94193 0.003325 0.000657 0.005571 4.36765 2.46039 2.04718 -0.003734 0.006376 0.005247 3.72743 2.87287 0.88219 -0.004864 0.005401 -0.010190 4.25353 2.55141 13.09810 -0.001211 -0.002538 -0.006229 5.43644 1.81683 13.01748 -0.005294 -0.000022 -0.007214 6.10735 1.41258 0.69977 -0.011527 0.005847 -0.003955 11.99310 6.88206 10.94873 -0.000486 -0.004619 0.004256 3.38628 8.49124 1.83892 -0.000287 -0.003416 -0.000494 6.15910 2.14980 8.83004 0.005516 0.002798 0.006616 8.35775 7.44196 12.36409 -0.007503 -0.000808 -0.002025 13.32496 13.01592 4.39452 0.002293 0.000316 0.003528 12.21755 1.05400 10.90124 -0.010474 0.002219 0.008065 6.68261 5.63474 4.89238 -0.000341 -0.006705 0.002481 3.74870 9.66396 9.48545 0.000253 0.001286 0.000455 11.98024 5.02994 7.33208 -0.002113 0.005711 -0.003783 9.26261 10.57723 4.66841 0.000666 0.002314 0.004910 3.76101 11.09647 6.71861 0.001791 -0.004538 0.003529 12.10937 4.86648 12.10923 -0.002537 -0.001983 -0.001949 12.46345 8.98401 10.07047 -0.004065 -0.002694 -0.001529 3.08532 6.24283 2.44633 -0.001578 -0.003809 0.005338 3.31115 10.49231 0.60905 0.005118 0.000782 -0.003146 12.19856 11.47998 12.64032 0.009031 0.008431 -0.005138 7.72654 1.04734 10.18937 -0.005844 -0.006903 0.008461 4.77229 3.82417 7.96829 0.004423 0.004833 -0.010750 9.71591 5.74663 13.28671 -0.009829 0.003098 0.000740 6.44573 8.41784 11.39527 -0.003232 0.002694 -0.004508 10.88538 2.76379 2.61526 0.009857 -0.004425 -0.003048 11.88914 11.28235 5.05059 0.003058 -0.005161 -0.004163 1.50242 1.27679 4.57579 0.005498 -0.000627 0.004450 10.28707 13.30809 10.31281 0.009922 0.008183 -0.001468 2.25279 3.72380 11.02573 0.012420 0.001369 0.025256 1.23192 1.01381 10.83725 0.009113 0.011160 0.006696 4.67773 4.42982 5.12159 -0.021879 -0.015849 -0.006468 8.14615 7.44346 4.86428 -0.000710 0.008528 -0.007657 2.00637 8.09921 9.15964 -0.005621 -0.004532 0.004095 5.91752 10.59677 9.38313 0.007026 0.013478 0.006904 6.17107 1.44424 3.14569 0.001727 0.008704 0.007943 10.46298 5.66623 9.00580 -0.012187 -0.011980 0.000243 12.99326 4.90001 5.21127 -0.007661 -0.002962 -0.001712 8.73483 10.88618 6.93591 0.005527 -0.001557 0.005497 10.19259 9.68477 2.71701 0.001776 0.001548 -0.006026 1.34435 9.91419 11.91884 0.000065 -0.005212 -0.000175 1.03667 5.26608 0.46796 0.000223 0.002229 0.000690 5.20698 10.36557 2.41198 0.007936 0.001958 0.001619 5.36295 11.62936 4.54496 -0.001415 0.001016 0.004840 2.19964 9.20789 6.19234 0.002913 0.008600 -0.005641 2.05740 7.93329 4.06044 0.003783 0.006766 0.003055 6.47218 11.56736 6.70195 0.003442 -0.003049 0.001665 7.49462 0.08898 7.70930 -0.004450 -0.000358 0.002973 3.58365 1.72532 8.49714 0.002189 -0.002382 0.000735 2.55498 13.14775 7.49621 0.012041 -0.002440 0.003171 5.33767 6.19406 9.68263 0.004199 -0.003033 -0.002543 8.89847 3.29992 11.86474 -0.007304 0.002749 0.001261 10.23809 7.69665 0.77789 0.003937 -0.000314 0.010283 11.98089 9.43667 0.85067 0.002243 0.002960 -0.002566 10.09438 11.48353 11.03985 0.005193 -0.002749 -0.008492 8.35652 9.73527 10.93292 0.009525 -0.001633 -0.000292 1.25216 11.84728 0.10444 0.004387 0.003242 0.004314 1.81592 12.53564 2.42597 -0.010914 -0.001133 -0.000778 11.01276 13.06810 3.24906 0.008199 -0.001607 -0.001036 10.45309 12.27873 0.97584 0.009126 0.004170 -0.001692 1.47557 1.84034 7.60501 -0.002876 -0.000476 0.002580 10.86274 12.21790 7.70937 0.012882 0.008940 -0.006589 9.74857 1.11345 11.94043 0.004790 0.001918 0.009152 9.10514 1.89059 0.71392 0.007520 -0.001261 0.003480 13.23016 2.68107 1.64178 0.003954 -0.004999 -0.003776 0.49752 1.85631 12.88225 -0.015432 -0.002536 -0.004290 8.92778 4.06599 1.18309 0.000650 0.000268 -0.006673 7.01427 5.25017 2.22941 0.000836 -0.000573 -0.005153 8.45319 4.14098 6.12609 0.001213 -0.000889 -0.003537 10.35315 2.89823 5.07110 -0.007367 0.006964 -0.008323 7.23875 9.10444 7.21603 -0.006065 -0.003553 0.001667 3.11996 6.15376 7.17204 0.000342 0.007304 -0.000441 1.11038 10.14525 9.28742 -0.002466 0.003285 0.002961 13.35159 12.13889 9.93520 -0.001192 0.005599 0.001513 3.58131 0.32609 11.54107 0.005615 0.000420 0.000068 4.74892 11.67564 11.03634 -0.009534 -0.005938 0.000329 13.16192 3.36687 11.21665 0.004920 0.003227 0.010432 11.44177 3.42578 9.42201 -0.004496 -0.002645 0.004865 1.17677 5.00781 6.92234 -0.000275 -0.006113 -0.007798 2.91276 4.40676 8.57949 -0.019249 -0.002715 -0.000553 11.76938 7.28451 3.71702 -0.002241 -0.000457 0.002850 9.68638 8.42897 8.21860 0.002782 -0.003584 0.000802 7.76116 10.64560 2.44836 -0.005077 0.000536 0.000065 6.33659 12.54251 1.72600 -0.001903 0.005285 -0.000021 7.81647 1.43287 5.00523 0.004016 0.003882 0.003753 9.25254 12.99711 5.73580 -0.003228 0.001168 -0.000919 3.98138 2.70774 3.03673 -0.005007 0.008505 0.007733 2.80918 3.45761 0.95889 0.008384 -0.000459 -0.002105 5.85491 1.53878 12.04993 -0.006729 0.000007 0.001095 7.04244 0.85968 0.62353 0.000129 0.000423 -0.000772 11.21136 6.62873 10.33558 0.003626 -0.001342 0.005634 3.73609 2.87753 12.19839 -0.005275 -0.002418 -0.004931 ----------------------------------------------------------------------------------- total drift: -0.005778 -0.037778 0.024677 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4424378028 eV energy without entropy= -1428.4914581285 energy(sigma->0) = -1428.45877791 d Force = 0.4468683E-03[ 0.328E-03, 0.566E-03] d Energy = 0.4553182E-03-0.845E-05 d Force = 0.8932695E+00[ 0.893E+00, 0.893E+00] d Ewald = 0.8932699E+00-0.396E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000455 1 .order -0.000447 -0.000566 -0.000328 (g-gl).g = 0.256E-02 g.g = 0.251E-02 gl.gl = 0.192E-02 g(Force) = 0.251E-02 g(Stress)= 0.000E+00 ortho = 0.840E-04 gamma = 1.33735 trial = 0.21584 opt step = 0.51278 (harmonic = 0.51278) maximal distance =0.00144869 next E = -1428.442655 (d E = -0.00067) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1455970E-05 (-0.1333633E-01) number of electron 692.0000070 magnetization augmentation part 29.5207744 magnetization free energy = -0.142844244240E+04 energy without entropy= -0.142849139176E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2451337E-03 (-0.3046645E-03) number of electron 692.0000070 magnetization augmentation part 29.5212475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9627 0.9627 free energy = -0.142844268753E+04 energy without entropy= -0.142849161031E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.1016213E-04 (-0.8470005E-05) number of electron 692.0000070 magnetization augmentation part 29.5210473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 1.0155 1.8727 free energy = -0.142844267737E+04 energy without entropy= -0.142849157371E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 4) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.5556794E-06 (-0.2878878E-05) number of electron 692.0000070 magnetization augmentation part 29.5210473 magnetization free energy = -0.142844267793E+04 energy without entropy= -0.142849152630E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1022 2 -55.1873 3 -55.2075 4 -57.1224 5 -55.0491 6 -55.2551 7 -55.2702 8 -55.1549 9 -57.1927 10 -57.2164 11 -55.3051 12 -54.3866 13 -54.2719 14 -55.8220 15 -54.3257 16 -54.4418 17 -55.6340 18 -54.2121 19 -54.3156 20 -55.3592 21 -54.3697 22 -54.2054 23 -57.3802 24 -55.4901 25 -55.4876 26 -57.4245 27 -55.3896 28 -55.4945 29 -55.4610 30 -55.3085 31 -57.3592 32 -57.4046 33 -55.2747 34 -54.0768 35 -54.0328 36 -55.3879 37 -53.8329 38 -54.0996 39 -55.5328 40 -54.0970 41 -54.2673 42 -55.2159 43 -54.2291 44 -54.0903 45 -57.2671 46 -55.2932 47 -55.3721 48 -57.2588 49 -55.2388 50 -55.4415 51 -55.2148 52 -55.1609 53 -56.9034 54 -57.4491 55 -55.3329 56 -54.1657 57 -54.2545 58 -55.6574 59 -54.1369 60 -54.2351 61 -55.9367 62 -54.3410 63 -54.5173 64 -55.3590 65 -54.6283 66 -54.4711 67 -57.1713 68 -55.3513 69 -55.3555 70 -57.2446 71 -55.1958 72 -55.2966 73 -55.3435 74 -55.2741 75 -57.2836 76 -57.1328 77 -55.2653 78 -54.1267 79 -54.1834 80 -55.7093 81 -54.0930 82 -54.1484 83 -56.4125 84 -54.9837 85 -54.9840 86 -55.9976 87 -55.1419 88 -54.5780 89 -57.8300 90 -55.5600 91 -55.5656 92 -57.6750 93 -55.3714 94 -55.4007 95 -55.3819 96 -55.3632 97 -57.3108 98 -57.2523 99 -55.4064 100 -54.5036 101 -54.3929 102 -55.8221 103 -54.2737 104 -54.4821 105 -55.4203 106 -53.7472 107 -53.8129 108 -53.6096 109 -53.9416 110 -54.0089 111 -70.2238 112 -70.5713 113 -70.8671 114 -70.8278 115 -70.6463 116 -70.5254 117 -70.5581 118 -70.6552 119 -71.1417 120 -70.7616 121 -77.2202 122 -75.7983 123 -75.7681 124 -75.8952 125 -75.9557 126 -76.8204 127 -76.0564 128 -76.1493 129 -76.1070 130 -76.1132 131 -77.2630 132 -76.0508 133 -75.8966 134 -75.4858 135 -75.7176 136 -77.1542 137 -75.7985 138 -75.9800 139 -75.9707 140 -75.8430 141 -77.0940 142 -76.6574 143 -76.4023 144 -76.0283 145 -75.9451 146 -37.9108 147 -38.0624 148 -37.5793 149 -37.5896 150 -37.7094 151 -37.7213 152 -37.4374 153 -37.4691 154 -37.7125 155 -37.6131 156 -38.3693 157 -38.1714 158 -37.2418 159 -37.3721 160 -36.9095 161 -37.2373 162 -37.2907 163 -37.3811 164 -37.5376 165 -37.4051 166 -38.2466 167 -38.0713 168 -37.2053 169 -37.6814 170 -37.3719 171 -37.3958 172 -37.5800 173 -37.6822 174 -37.9937 175 -37.8244 176 -38.1424 177 -38.2288 178 -37.2269 179 -37.6455 180 -37.3325 181 -37.1636 182 -37.8312 183 -38.0740 184 -38.1487 185 -37.6991 186 -38.2892 187 -38.3281 188 -37.6656 189 -37.7104 190 -37.5621 191 -37.7802 192 -36.8461 193 -37.0073 194 -37.3000 195 -37.5474 196 -39.8033 197 -36.7728 E-fermi : -0.3466 XC(G=0): -7.3932 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9507 2.00000 2 -22.6459 2.00000 3 -22.6265 2.00000 4 -22.5951 2.00000 5 -22.5904 2.00000 6 -22.5403 2.00000 7 -22.5333 2.00000 8 -22.4997 2.00000 9 -22.4249 2.00000 10 -22.4030 2.00000 11 -22.3605 2.00000 12 -22.3515 2.00000 13 -22.3118 2.00000 14 -22.2542 2.00000 15 -22.1780 2.00000 16 -22.0646 2.00000 17 -22.0494 2.00000 18 -21.9378 2.00000 19 -21.8894 2.00000 20 -21.8449 2.00000 21 -21.8402 2.00000 22 -21.8094 2.00000 23 -21.7513 2.00000 24 -21.6927 2.00000 25 -21.4534 2.00000 26 -20.2373 2.00000 27 -19.9162 2.00000 28 -19.8515 2.00000 29 -19.8436 2.00000 30 -19.7337 2.00000 31 -19.6959 2.00000 32 -19.6882 2.00000 33 -19.6655 2.00000 34 -19.6188 2.00000 35 -19.3358 2.00000 36 -18.1276 2.00000 37 -18.0628 2.00000 38 -17.9307 2.00000 39 -17.8988 2.00000 40 -17.7067 2.00000 41 -17.2441 2.00000 42 -17.0911 2.00000 43 -17.0731 2.00000 44 -16.9365 2.00000 45 -16.8596 2.00000 46 -16.8022 2.00000 47 -16.7237 2.00000 48 -16.6456 2.00000 49 -16.5477 2.00000 50 -16.3639 2.00000 51 -15.9817 2.00000 52 -15.9120 2.00000 53 -15.8204 2.00000 54 -15.7101 2.00000 55 -15.5764 2.00000 56 -15.3219 2.00000 57 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2.00000 107 -10.7935 2.00000 108 -10.6458 2.00000 109 -10.6070 2.00000 110 -10.5233 2.00000 111 -10.5034 2.00000 112 -10.4838 2.00000 113 -10.3725 2.00000 114 -10.3317 2.00000 115 -10.2887 2.00000 116 -10.2285 2.00000 117 -10.2240 2.00000 118 -10.1575 2.00000 119 -10.1405 2.00000 120 -10.0568 2.00000 121 -10.0116 2.00000 122 -9.9612 2.00000 123 -9.8747 2.00000 124 -9.7547 2.00000 125 -9.6642 2.00000 126 -9.5266 2.00000 127 -9.4243 2.00000 128 -9.3708 2.00000 129 -9.2790 2.00000 130 -9.1702 2.00000 131 -9.1311 2.00000 132 -9.0715 2.00000 133 -9.0511 2.00000 134 -8.9993 2.00000 135 -8.9069 2.00000 136 -8.8166 2.00000 137 -8.7748 2.00000 138 -8.7586 2.00000 139 -8.7395 2.00000 140 -8.6624 2.00000 141 -8.6502 2.00000 142 -8.4222 2.00000 143 -8.3581 2.00000 144 -8.3054 2.00000 145 -8.2387 2.00000 146 -8.1007 2.00000 147 -8.0632 2.00000 148 -8.0381 2.00000 149 -7.9770 2.00000 150 -7.8643 2.00000 151 -7.8219 2.00000 152 -7.8054 2.00000 153 -7.7542 2.00000 154 -7.7444 2.00000 155 -7.6697 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3874.44133 47.89892 -3015.61158 -190.14177 2242.97825 1106.63510 Hartree 5964.36524 9613.28510 6480.98658 -316.69870 1141.28738 202.27706 E(xc) -2773.17351 -2774.85468 -2772.64146 1.01819 5.77044 4.85541 Local -10731.41587-18390.48136-12161.40309 534.07332 -3313.40888 -1229.85024 n-local -1260.30796 -1259.37189 -1258.57792 -8.11154 -0.07617 -5.11619 augment 137.04003 139.28321 140.77437 -0.37545 2.31190 0.25165 Kinetic 11615.35293 11706.23356 11665.38817 -18.44860 -79.90316 -74.71691 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.7629194 -13.1896035 -16.2673866 1.3154371 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9.25253 12.99672 5.73578 -0.002520 0.004109 0.001438 3.98115 2.70819 3.03641 -0.005809 0.009541 0.012081 2.80928 3.45799 0.95853 0.005599 0.000455 -0.000534 5.85468 1.53872 12.05008 -0.005808 -0.000884 -0.002226 7.04195 0.85993 0.62358 0.007747 -0.003726 -0.001662 11.21106 6.62844 10.33548 0.002618 -0.001073 0.005374 3.73564 2.87741 12.19821 -0.003045 -0.003376 -0.001859 ----------------------------------------------------------------------------------- total drift: -0.000391 -0.044069 0.019579 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4426779285 eV energy without entropy= -1428.4915262985 energy(sigma->0) = -1428.45896072 d Force = 0.2120009E-03[-0.269E-04, 0.451E-03] d Energy = 0.2401257E-03-0.281E-04 d Force = 0.1228582E+01[ 0.123E+01, 0.123E+01] d Ewald = 0.1228583E+01-0.937E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2202261E-03 (-0.1108577E-01) number of electron 692.0000071 magnetization augmentation part 29.5200928 magnetization free energy = -0.142844289760E+04 energy without entropy= -0.142849170717E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.2100812E-03 (-0.2602187E-03) number of electron 692.0000071 magnetization augmentation part 29.5206206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9332 0.9332 free energy = -0.142844310768E+04 energy without entropy= -0.142849194189E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1029855E-04 (-0.6971296E-05) number of electron 692.0000071 magnetization augmentation part 29.5203356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4019 1.0129 1.7909 free energy = -0.142844309738E+04 energy without entropy= -0.142849190811E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.7617782E-06 (-0.2618980E-05) number of electron 692.0000071 magnetization augmentation part 29.5203356 magnetization free energy = -0.142844309814E+04 energy without entropy= -0.142849191110E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1029 2 -55.1877 3 -55.2079 4 -57.1234 5 -55.0491 6 -55.2552 7 -55.2703 8 -55.1549 9 -57.1927 10 -57.2168 11 -55.3052 12 -54.3867 13 -54.2719 14 -55.8219 15 -54.3254 16 -54.4414 17 -55.6342 18 -54.2125 19 -54.3154 20 -55.3594 21 -54.3699 22 -54.2055 23 -57.3808 24 -55.4911 25 -55.4886 26 -57.4251 27 -55.3901 28 -55.4956 29 -55.4624 30 -55.3091 31 -57.3599 32 -57.4058 33 -55.2749 34 -54.0770 35 -54.0326 36 -55.3874 37 -53.8329 38 -54.0993 39 -55.5318 40 -54.0962 41 -54.2662 42 -55.2151 43 -54.2283 44 -54.0894 45 -57.2677 46 -55.2940 47 -55.3730 48 -57.2596 49 -55.2388 50 -55.4421 51 -55.2154 52 -55.1609 53 -56.9035 54 -57.4496 55 -55.3321 56 -54.1649 57 -54.2538 58 -55.6566 59 -54.1363 60 -54.2341 61 -55.9364 62 -54.3410 63 -54.5167 64 -55.3582 65 -54.6275 66 -54.4706 67 -57.1711 68 -55.3512 69 -55.3556 70 -57.2440 71 -55.1957 72 -55.2969 73 -55.3438 74 -55.2738 75 -57.2840 76 -57.1333 77 -55.2653 78 -54.1269 79 -54.1839 80 -55.7096 81 -54.0934 82 -54.1480 83 -56.4121 84 -54.9840 85 -54.9845 86 -55.9982 87 -55.1424 88 -54.5783 89 -57.8312 90 -55.5603 91 -55.5661 92 -57.6758 93 -55.3714 94 -55.4008 95 -55.3821 96 -55.3634 97 -57.3106 98 -57.2525 99 -55.4061 100 -54.5033 101 -54.3927 102 -55.8220 103 -54.2737 104 -54.4816 105 -55.4204 106 -53.7475 107 -53.8125 108 -53.6094 109 -53.9411 110 -54.0088 111 -70.2248 112 -70.5708 113 -70.8675 114 -70.8290 115 -70.6471 116 -70.5241 117 -70.5550 118 -70.6545 119 -71.1431 120 -70.7609 121 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0.00000 447 7.2664 0.00000 448 7.2934 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.485 17.929 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004 -0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004 -0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393 0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004 0.007 0.009 -0.008 8.396 -0.004 0.013 -18.572 0.011 0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564 total augmentation occupancy for first ion, spin component: 1 9.122 -4.356 -0.450 -0.029 -0.312 -0.105 -0.003 -0.070 -4.356 2.231 0.285 0.051 0.239 0.067 0.003 0.045 -0.450 0.285 1.885 -0.199 0.247 0.204 -0.039 0.035 -0.029 0.051 -0.199 1.398 0.208 -0.039 0.119 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-74.70735 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.8520959 -13.1996503 -16.2651618 1.3397802 -1.0200354 4.2477476 in kB -11.7598675 -8.6951213 -10.7144925 0.8825652 -0.6719369 2.7981560 external PRESSURE = -10.3898271 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.53221 5.98828 11.86418 0.002506 0.000880 0.002006 0.29401 6.68673 12.46359 -0.003074 -0.006529 0.004171 0.38128 7.96152 11.88628 -0.002051 -0.001738 0.000922 12.70524 8.07735 10.85466 0.002368 -0.002872 0.004963 1.30348 8.90492 12.32464 -0.005004 -0.003792 -0.003924 2.11504 8.48828 13.37278 -0.003661 -0.003351 -0.006183 2.04047 7.20451 0.46141 -0.004613 -0.010236 -0.001672 1.13338 6.25245 0.01338 -0.005572 -0.004784 -0.002322 2.88761 7.17295 1.68013 0.005679 0.001359 0.009721 3.00654 9.31790 0.74611 0.007617 0.000811 0.007778 3.64363 9.06665 3.11330 0.003158 0.006147 -0.001437 4.57371 10.09407 3.25406 0.000324 0.003229 0.009075 4.65620 10.80734 4.45072 -0.007149 -0.003404 0.011024 3.80212 10.47023 5.49879 -0.003073 -0.006807 0.003451 2.87620 9.42787 5.36596 -0.002831 -0.001715 -0.006501 2.79642 8.72661 4.17712 0.001033 0.001452 -0.006381 4.44131 12.27055 7.01675 0.005550 0.004616 0.015764 5.82932 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-0.000181 -0.000089 -0.000544 9.68647 8.42910 8.21842 0.004447 -0.005111 0.000169 7.76063 10.64606 2.44878 -0.005551 0.000137 -0.001421 6.33651 12.54350 1.72633 0.000553 0.003697 0.002276 7.81695 1.43320 5.00552 0.004136 0.005460 0.005292 9.25249 12.99645 5.73579 -0.002546 0.005210 0.001786 3.98088 2.70869 3.03630 -0.005420 0.009605 0.011904 2.80943 3.45831 0.95823 0.000101 0.003272 0.000010 5.85441 1.53866 12.05017 -0.004091 -0.002331 -0.005575 7.04163 0.86010 0.62360 0.003471 -0.000885 -0.001758 11.21083 6.62818 10.33547 0.000805 -0.001622 0.004711 3.73522 2.87726 12.19803 -0.002400 -0.003497 -0.001799 ----------------------------------------------------------------------------------- total drift: -0.005464 -0.039349 0.016064 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4430981434 eV energy without entropy= -1428.4919111025 energy(sigma->0) = -1428.45936913 d Force = 0.3862216E-03[ 0.217E-03, 0.556E-03] d Energy = 0.4202149E-03-0.340E-04 d Force = 0.1614021E+01[ 0.161E+01, 0.161E+01] d Ewald = 0.1614022E+01-0.377E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000420 1 .order -0.000386 -0.000556 -0.000217 (g-gl).g = 0.232E-02 g.g = 0.215E-02 gl.gl = 0.251E-02 g(Force) = 0.215E-02 g(Stress)= 0.000E+00 ortho =-0.906E-04 gamma = 0.92356 trial = 0.26839 opt step = 0.43984 (harmonic = 0.43984) maximal distance =0.00140020 next E = -1428.443133 (d E = -0.00046) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.8961302E-05 (-0.4525324E-02) number of electron 692.0000071 magnetization augmentation part 29.5196796 magnetization free energy = -0.142844310634E+04 energy without entropy= -0.142849187942E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.8498809E-04 (-0.1059514E-03) number of electron 692.0000071 magnetization augmentation part 29.5200503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 0.9444 free energy = -0.142844319133E+04 energy without entropy= -0.142849199413E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 3) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.4113237E-05 (-0.2636264E-05) number of electron 692.0000071 magnetization augmentation part 29.5200503 magnetization free energy = -0.142844318722E+04 energy without entropy= -0.142849196929E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1037 2 -55.1873 3 -55.2074 4 -57.1236 5 -55.0484 6 -55.2548 7 -55.2699 8 -55.1546 9 -57.1932 10 -57.2171 11 -55.3054 12 -54.3867 13 -54.2720 14 -55.8221 15 -54.3255 16 -54.4413 17 -55.6343 18 -54.2128 19 -54.3152 20 -55.3596 21 -54.3701 22 -54.2055 23 -57.3808 24 -55.4916 25 -55.4889 26 -57.4253 27 -55.3902 28 -55.4962 29 -55.4630 30 -55.3094 31 -57.3594 32 -57.4057 33 -55.2749 34 -54.0769 35 -54.0326 36 -55.3875 37 -53.8331 38 -54.0990 39 -55.5318 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-0.015670 -0.003231 0.000769 10.51610 1.48462 12.61716 -0.016349 0.009286 0.027208 10.15341 1.92845 0.41700 0.011822 -0.002719 -0.006414 11.12840 2.39213 1.30180 0.000370 -0.014256 -0.007762 12.47211 2.36088 0.92427 0.007140 -0.003672 -0.010600 12.84240 1.89240 13.13790 -0.016780 -0.002295 0.001615 9.74150 3.38226 3.06345 0.005878 0.003648 0.008408 8.79620 4.02904 2.26043 0.003134 -0.005307 -0.004583 7.73133 4.71272 2.85201 -0.006653 0.000910 -0.007380 7.60275 4.75375 4.23792 0.007807 -0.008999 -0.011556 8.54500 4.09186 5.03802 -0.016576 0.008075 0.010765 9.60419 3.40472 4.45929 -0.004538 0.000592 0.002100 5.37480 5.37974 5.40700 -0.005127 0.010279 0.000769 5.10419 6.51976 6.35510 0.008048 0.002312 -0.008596 6.21408 7.37344 6.34156 -0.008514 0.006190 0.002579 7.15202 6.88636 5.30863 -0.025850 -0.020668 -0.010648 6.36499 8.45169 7.20952 0.007106 -0.004946 -0.012774 5.29932 8.65725 8.07244 -0.022948 -0.000071 0.009165 4.14398 7.87407 8.03542 -0.000522 -0.005349 -0.006649 4.01445 6.77193 7.18795 -0.009244 0.004581 0.002625 3.14475 8.49834 8.94748 0.008409 0.006425 0.010603 5.10476 9.75580 9.04679 0.006428 0.014442 0.014276 3.04767 10.78809 10.02052 -0.011227 -0.007078 -0.004508 1.68502 10.94544 9.74660 0.001336 0.001762 0.005809 1.01765 12.11516 10.09768 0.001284 0.015940 -0.000731 1.72470 13.19318 10.63736 0.013049 0.003727 0.008496 3.05328 12.99347 11.02661 0.002686 0.003797 -0.001704 3.70859 11.79522 10.74463 -0.003751 -0.003791 0.000097 1.49160 3.64788 10.05507 0.016273 0.009775 0.018630 0.09200 3.06871 10.20736 0.011138 0.013835 -0.002717 12.49955 3.59281 9.21948 -0.014009 0.004740 -0.009483 12.89859 4.30224 8.13887 0.010830 0.008141 -0.008691 0.90439 4.52904 7.86275 -0.002416 -0.005719 0.005434 1.86036 4.18949 8.75732 -0.016230 -0.001187 -0.027754 11.01577 5.86921 7.92632 -0.005209 -0.006554 0.005947 10.81640 6.99767 7.01389 0.003006 -0.011510 0.001996 11.46019 6.70991 5.80148 0.006520 0.003287 -0.003166 12.24158 5.46197 5.98733 -0.002637 -0.007993 -0.005568 11.33883 7.53594 4.68714 0.000728 -0.007083 -0.001284 10.58508 8.68419 4.90371 -0.002565 0.004210 0.002279 10.06426 9.01827 6.15585 -0.000098 0.003188 0.006304 10.13784 8.18234 7.25695 0.001100 0.000375 0.003100 9.28922 10.26630 6.03179 0.004958 0.008212 -0.015734 10.05183 9.66657 3.92519 0.006656 -0.001526 -0.002985 8.57311 11.69638 4.14836 -0.001136 -0.001467 0.001298 7.78165 11.58505 3.00151 0.000997 -0.006648 0.002880 6.99064 12.65711 2.58965 -0.005195 0.005496 -0.002041 6.99584 0.37206 3.33838 0.001536 0.007457 0.008319 7.83224 0.49665 4.45273 0.002945 0.000483 -0.001845 8.62277 12.90577 4.85311 0.000508 -0.002037 0.003052 5.55399 1.73113 1.94219 -0.006874 0.011149 0.003146 4.36732 2.46122 2.04705 -0.002195 0.005103 -0.002777 3.72709 2.87335 0.88166 0.007323 -0.000961 -0.001169 4.25282 2.55135 13.09763 -0.006090 0.000743 -0.008169 5.43563 1.81686 13.01732 -0.008213 0.001780 -0.002160 6.10636 1.41321 0.69975 0.000581 -0.002508 0.001248 11.99202 6.88151 10.94889 -0.002623 -0.004605 0.000195 3.38699 8.49090 1.83889 -0.000619 -0.002546 0.011944 6.15997 2.15037 8.83016 0.005411 -0.019562 0.006097 8.35652 7.44222 12.36473 0.000367 0.006536 -0.003536 13.32566 13.01635 4.39504 -0.001386 -0.002440 0.000417 12.21670 1.05399 10.90048 0.021189 0.007214 -0.004959 6.68127 5.63469 4.89205 0.005774 -0.015690 0.000813 3.74886 9.66328 9.48590 0.009444 0.007606 -0.001217 11.97924 5.02865 7.33152 0.009603 -0.002579 0.007751 9.26271 10.57702 4.66891 -0.002482 0.007669 0.001694 3.76057 11.09633 6.71946 0.006733 0.000095 -0.002030 12.10772 4.86552 12.10808 0.001932 0.004528 -0.000153 12.46173 8.98300 10.06966 -0.001327 -0.004850 0.001647 3.08566 6.24365 2.44797 -0.005268 -0.010577 0.001352 3.31273 10.49179 0.61008 0.001887 0.007409 -0.011977 12.19933 11.48095 12.63938 0.000078 0.000726 0.005395 7.72591 1.04681 10.19161 -0.015491 0.006586 0.001288 4.77369 3.82361 7.96624 0.007640 0.008195 -0.001909 9.71545 5.74773 13.28792 -0.018338 0.002143 -0.007709 6.44428 8.41742 11.39373 0.005739 -0.002386 -0.000602 10.88601 2.76307 2.61579 -0.006149 0.005727 -0.004228 11.89008 11.28171 5.05037 0.011334 0.011495 -0.001677 1.50378 1.27692 4.57578 -0.004502 -0.007940 0.016145 10.28684 13.30823 10.31243 -0.016645 -0.004693 -0.000678 2.25405 3.72467 11.02537 -0.014509 -0.006424 -0.005420 1.23224 1.01489 10.83660 0.010784 -0.011459 -0.001862 4.67495 4.43055 5.12232 -0.017016 -0.019148 -0.012181 8.14513 7.44324 4.86209 0.004190 0.014315 -0.002542 2.00567 8.09967 9.16111 -0.001472 -0.010415 -0.002212 5.91851 10.59658 9.38242 -0.010702 -0.000022 0.002316 6.17145 1.44555 3.14589 0.004047 0.001775 0.002981 10.46046 5.66495 9.00466 -0.002434 -0.013944 -0.004163 12.99283 4.89844 5.21080 -0.011874 0.001340 0.004704 8.73548 10.88670 6.93643 0.007380 -0.007575 0.006499 10.19305 9.68461 2.71733 0.000121 0.002780 0.001101 1.34461 9.91295 11.91934 -0.000106 0.005974 -0.005182 1.03671 5.26648 0.46816 0.000122 -0.006472 0.004578 5.20755 10.36598 2.41358 0.011276 0.001041 -0.005322 5.36282 11.62961 4.54602 -0.001056 0.001057 0.003492 2.19913 9.20847 6.19183 -0.004903 0.006483 0.003498 2.05784 7.93434 4.06085 -0.005337 -0.002003 0.002117 6.47289 11.56785 6.70248 0.006849 -0.007786 -0.000290 7.49410 0.08911 7.71004 0.006077 0.001310 0.003849 3.58345 1.72454 8.49710 -0.005130 0.010248 0.007381 2.55586 13.14736 7.49672 0.007098 -0.001020 0.003490 5.33820 6.19314 9.68184 -0.001826 0.004698 -0.005095 8.89804 3.30085 11.86576 -0.003607 -0.003821 0.003480 10.23855 7.69783 0.77847 0.005868 0.002209 0.009263 11.98194 9.43814 0.85003 -0.005613 0.000770 -0.006935 10.09505 11.48292 11.03860 0.003424 -0.001678 -0.010602 8.35733 9.73400 10.93284 0.010272 0.001912 -0.002821 1.25370 11.84798 0.10597 0.014404 -0.000841 -0.008451 1.81559 12.53544 2.42656 0.017167 0.001072 0.007788 11.01344 13.06762 3.24814 -0.000684 0.004253 0.011725 10.45471 12.27932 0.97576 0.004920 0.004800 -0.000870 1.47488 1.83977 7.60477 0.010509 0.010318 0.003793 10.86323 12.21809 7.70893 0.001646 0.003038 -0.004656 9.74772 1.11360 11.94191 -0.006093 -0.008712 -0.011691 9.10584 1.89063 0.71460 0.007849 -0.004594 -0.000586 13.23115 2.67991 1.63993 0.009706 -0.002237 0.005634 0.49606 1.85577 12.88095 0.013282 -0.003518 -0.007751 8.92831 4.06550 1.18252 -0.003589 0.002763 0.001089 7.01415 5.25015 2.22971 0.003864 -0.002907 -0.006395 8.45259 4.14126 6.12535 0.004942 -0.003210 0.004251 10.35349 2.89832 5.07024 -0.009227 0.008482 -0.004705 7.23816 9.10327 7.21556 -0.000565 0.003252 0.002592 3.11883 6.15535 7.17282 -0.006311 -0.003203 -0.004045 1.10914 10.14663 9.28791 -0.009493 -0.017540 -0.005059 13.35213 12.14036 9.93566 0.000562 0.000087 -0.000173 3.58285 0.32506 11.54073 0.004442 0.003346 0.002501 4.74809 11.67371 11.03616 0.001065 -0.002014 0.006079 13.16260 3.36733 11.21668 0.006420 -0.001390 0.006473 11.44218 3.42578 9.42184 0.012312 -0.002047 0.005234 1.17718 5.00645 6.92164 0.000588 -0.000724 -0.014189 2.91283 4.40691 8.57921 -0.014662 -0.002721 -0.001355 11.76897 7.28395 3.71740 0.000672 -0.000057 -0.002622 9.68651 8.42911 8.21838 0.004953 -0.005465 -0.000121 7.76045 10.64620 2.44889 -0.005755 0.000471 -0.001464 6.33648 12.54381 1.72642 0.002029 0.003289 0.004142 7.81711 1.43332 5.00562 0.004293 0.005814 0.005842 9.25247 12.99628 5.73579 -0.002718 0.005924 0.001927 3.98070 2.70901 3.03623 -0.005365 0.009826 0.011926 2.80953 3.45851 0.95803 -0.003344 0.005059 0.000327 5.85424 1.53862 12.05023 -0.003153 -0.003210 -0.007644 7.04143 0.86020 0.62361 0.000939 0.000904 -0.001822 11.21069 6.62801 10.33546 -0.000256 -0.001965 0.004440 3.73496 2.87717 12.19791 -0.002165 -0.003548 -0.001845 ----------------------------------------------------------------------------------- total drift: 0.006042 -0.041992 0.010600 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4431872177 eV energy without entropy= -1428.4919692888 energy(sigma->0) = -1428.45944791 d Force = 0.7930514E-04[ 0.202E-04, 0.138E-03] d Energy = 0.8907438E-04-0.977E-05 d Force = 0.1030782E+01[ 0.103E+01, 0.103E+01] d Ewald = 0.1030782E+01-0.149E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2442759E-03 (-0.8035516E-02) number of electron 692.0000072 magnetization augmentation part 29.5194703 magnetization free energy = -0.142844343561E+04 energy without entropy= -0.142849221957E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1434458E-03 (-0.1784377E-03) number of electron 692.0000072 magnetization augmentation part 29.5199670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9616 0.9616 free energy = -0.142844357905E+04 energy without entropy= -0.142849238354E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 3) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.8328629E-05 (-0.4924535E-05) number of electron 692.0000072 magnetization augmentation part 29.5199670 magnetization free energy = -0.142844357072E+04 energy without entropy= -0.142849237674E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1042 2 -55.1879 3 -55.2079 4 -57.1239 5 -55.0482 6 -55.2549 7 -55.2700 8 -55.1547 9 -57.1937 10 -57.2174 11 -55.3058 12 -54.3870 13 -54.2718 14 -55.8218 15 -54.3252 16 -54.4411 17 -55.6345 18 -54.2130 19 -54.3152 20 -55.3594 21 -54.3703 22 -54.2055 23 -57.3815 24 -55.4916 25 -55.4886 26 -57.4250 27 -55.3900 28 -55.4961 29 -55.4628 30 -55.3094 31 -57.3598 32 -57.4065 33 -55.2751 34 -54.0774 35 -54.0328 36 -55.3875 37 -53.8335 38 -54.0990 39 -55.5316 40 -54.0964 41 -54.2657 42 -55.2148 43 -54.2272 44 -54.0880 45 -57.2682 46 -55.2944 47 -55.3732 48 -57.2600 49 -55.2390 50 -55.4431 51 -55.2162 52 -55.1612 53 -56.9042 54 -57.4501 55 -55.3323 56 -54.1648 57 -54.2530 58 -55.6563 59 -54.1360 60 -54.2329 61 -55.9360 62 -54.3414 63 -54.5164 64 -55.3579 65 -54.6269 66 -54.4700 67 -57.1724 68 -55.3515 69 -55.3555 70 -57.2427 71 -55.1950 72 -55.2970 73 -55.3435 74 -55.2736 75 -57.2842 76 -57.1337 77 -55.2644 78 -54.1268 79 -54.1831 80 -55.7091 81 -54.0932 82 -54.1469 83 -56.4127 84 -54.9825 85 -54.9843 86 -55.9986 87 -55.1429 88 -54.5781 89 -57.8321 90 -55.5602 91 -55.5659 92 -57.6759 93 -55.3711 94 -55.4008 95 -55.3818 96 -55.3631 97 -57.3101 98 -57.2530 99 -55.4056 100 -54.5027 101 -54.3918 102 -55.8215 103 -54.2735 104 -54.4810 105 -55.4198 106 -53.7479 107 -53.8122 108 -53.6094 109 -53.9406 110 -54.0080 111 -70.2267 112 -70.5729 113 -70.8662 114 -70.8277 115 -70.6470 116 -70.5254 117 -70.5519 118 -70.6527 119 -71.1441 120 -70.7601 121 -77.2214 122 -75.8006 123 -75.7691 124 -75.8962 125 -75.9568 126 -76.8200 127 -76.0564 128 -76.1504 129 -76.1042 130 -76.1136 131 -77.2627 132 -76.0499 133 -75.8965 134 -75.4889 135 -75.7208 136 -77.1573 137 -75.8052 138 -75.9798 139 -75.9737 140 -75.8435 141 -77.0953 142 -76.6590 143 -76.4013 144 -76.0275 145 -75.9461 146 -37.9109 147 -38.0643 148 -37.5755 149 -37.5879 150 -37.7110 151 -37.7208 152 -37.4361 153 -37.4685 154 -37.7163 155 -37.6123 156 -38.3708 157 -38.1739 158 -37.2394 159 -37.3717 160 -36.9131 161 -37.2378 162 -37.2900 163 -37.3828 164 -37.5357 165 -37.3979 166 -38.2489 167 -38.0784 168 -37.2111 169 -37.6757 170 -37.3685 171 -37.3951 172 -37.5803 173 -37.6803 174 -37.9964 175 -37.8265 176 -38.1443 177 -38.2332 178 -37.2304 179 -37.6388 180 -37.3318 181 -37.1622 182 -37.8264 183 -38.0685 184 -38.1469 185 -37.7050 186 -38.2911 187 -38.3274 188 -37.6647 189 -37.7073 190 -37.5620 191 -37.7790 192 -36.8439 193 -37.0086 194 -37.3006 195 -37.5410 196 -39.8085 197 -36.7746 E-fermi : -0.3475 XC(G=0): -7.3933 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9491 2.00000 2 -22.6460 2.00000 3 -22.6256 2.00000 4 -22.5911 2.00000 5 -22.5883 2.00000 6 -22.5346 2.00000 7 -22.5323 2.00000 8 -22.4984 2.00000 9 -22.4210 2.00000 10 -22.3999 2.00000 11 -22.3601 2.00000 12 -22.3541 2.00000 13 -22.3105 2.00000 14 -22.2487 2.00000 15 -22.1798 2.00000 16 -22.0620 2.00000 17 -22.0433 2.00000 18 -21.9384 2.00000 19 -21.8843 2.00000 20 -21.8478 2.00000 21 -21.8398 2.00000 22 -21.8160 2.00000 23 -21.7553 2.00000 24 -21.6944 2.00000 25 -21.4599 2.00000 26 -20.2388 2.00000 27 -19.9145 2.00000 28 -19.8484 2.00000 29 -19.8421 2.00000 30 -19.7343 2.00000 31 -19.6964 2.00000 32 -19.6890 2.00000 33 -19.6610 2.00000 34 -19.6153 2.00000 35 -19.3371 2.00000 36 -18.1271 2.00000 37 -18.0629 2.00000 38 -17.9327 2.00000 39 -17.8978 2.00000 40 -17.7048 2.00000 41 -17.2448 2.00000 42 -17.0911 2.00000 43 -17.0742 2.00000 44 -16.9364 2.00000 45 -16.8604 2.00000 46 -16.8034 2.00000 47 -16.7238 2.00000 48 -16.6466 2.00000 49 -16.5487 2.00000 50 -16.3634 2.00000 51 -15.9810 2.00000 52 -15.9116 2.00000 53 -15.8190 2.00000 54 -15.7097 2.00000 55 -15.5761 2.00000 56 -15.3224 2.00000 57 -15.2389 2.00000 58 -15.2140 2.00000 59 -15.0375 2.00000 60 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-0.003911 0.016005 1.23256 1.01499 10.83642 0.002897 -0.007196 -0.003557 4.67399 4.43054 5.12234 -0.007840 -0.006340 -0.009166 8.14481 7.44338 4.86150 -0.010486 0.004760 0.003363 2.00549 8.09963 9.16147 0.005533 -0.006998 -0.002448 5.91867 10.59662 9.38231 -0.004719 0.005398 0.004466 6.17164 1.44595 3.14603 -0.000125 0.004628 -0.001361 10.45970 5.66436 9.00433 -0.000122 -0.013840 -0.002796 12.99258 4.89798 5.21067 -0.011520 0.000480 0.004952 8.73580 10.88668 6.93666 0.006019 -0.005670 0.005609 10.19318 9.68462 2.71743 0.000505 0.002868 -0.000269 1.34468 9.91269 11.91939 -0.000902 0.003408 -0.004817 1.03673 5.26650 0.46829 -0.000490 -0.007461 0.004373 5.20792 10.36612 2.41391 0.006565 -0.000702 0.001220 5.36277 11.62970 4.54637 -0.004122 -0.002316 0.003757 2.19892 9.20876 6.19175 -0.005653 0.005419 0.003026 2.05787 7.93459 4.06101 -0.006380 -0.003359 0.000545 6.47320 11.56784 6.70262 0.001824 -0.002568 0.001629 7.49406 0.08916 7.71031 0.003559 0.000755 0.003104 3.58332 1.72448 8.49720 -0.003900 0.010750 0.007583 2.55622 13.14723 7.49692 0.003713 0.000209 0.003491 5.33832 6.19297 9.68153 -0.001602 0.004968 -0.005000 8.89785 3.30105 11.86609 -0.000412 -0.005903 0.005901 10.23878 7.69817 0.77881 0.005288 0.002582 0.008497 11.98214 9.43855 0.84974 -0.003077 0.000742 -0.003893 10.09530 11.48271 11.03808 0.002475 0.000902 -0.012565 8.35774 9.73369 10.93277 0.005075 0.002299 -0.007306 1.25435 11.84817 0.10626 0.009299 0.000364 -0.004252 1.81575 12.53540 2.42684 0.011432 0.000987 0.005371 11.01362 13.06756 3.24810 0.002199 0.003091 0.007980 10.45522 12.27957 0.97571 0.009578 0.004424 -0.000086 1.47486 1.83979 7.60477 0.010151 0.010151 0.002880 10.86344 12.21823 7.70872 -0.006957 -0.002702 -0.003292 9.74743 1.11351 11.94216 -0.007003 -0.008680 -0.010924 9.10617 1.89056 0.71478 0.011510 -0.004767 -0.001816 13.23160 2.67956 1.63953 0.005746 -0.003951 0.001616 0.49586 1.85557 12.88046 0.005019 -0.003713 -0.006104 8.92839 4.06542 1.18237 -0.003315 0.002633 -0.000310 7.01418 5.25010 2.22966 0.002178 -0.001999 -0.007719 8.45251 4.14128 6.12519 0.003031 -0.002080 0.010952 10.35341 2.89851 5.06990 -0.005068 0.005483 0.001283 7.23797 9.10299 7.21548 0.002108 0.005091 0.001820 3.11843 6.15575 7.17296 -0.008759 -0.006060 -0.004727 1.10865 10.14673 9.28797 -0.006732 -0.014479 -0.002621 13.35224 12.14077 9.93578 0.006704 -0.000135 0.000614 3.58336 0.32485 11.54068 0.003676 0.001826 0.001936 4.74788 11.67314 11.03621 -0.001005 -0.001141 0.005733 13.16290 3.36745 11.21684 0.007533 -0.002737 -0.000655 11.44244 3.42574 9.42190 0.011812 -0.001751 0.004579 1.17730 5.00607 6.92119 -0.002268 -0.004034 -0.006760 2.91252 4.40688 8.57912 -0.007564 -0.000827 -0.006270 11.76887 7.28380 3.71747 0.001834 -0.000488 -0.005206 9.68663 8.42906 8.21832 0.004326 -0.005132 0.001800 7.76015 10.64636 2.44901 -0.005499 -0.000795 -0.001994 6.33647 12.54422 1.72659 0.001435 0.002703 0.003310 7.81736 1.43355 5.00583 0.004623 0.002807 0.004366 9.25240 12.99616 5.73582 -0.002104 0.006201 0.002859 3.98042 2.70953 3.03632 -0.002930 0.008513 0.004827 2.80960 3.45883 0.95780 -0.002936 0.004299 0.000462 5.85399 1.53852 12.05019 -0.003350 -0.003408 -0.006966 7.04120 0.86034 0.62359 -0.002155 0.002815 -0.001665 11.21052 6.62778 10.33551 -0.003378 -0.003057 0.002508 3.73461 2.87700 12.19775 -0.003710 -0.002307 -0.004640 ----------------------------------------------------------------------------------- total drift: 0.010356 -0.041967 0.012630 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4435707241 eV energy without entropy= -1428.4923767387 energy(sigma->0) = -1428.45983940 d Force = 0.3790036E-03[ 0.238E-03, 0.520E-03] d Energy = 0.3835063E-03-0.450E-05 d Force = 0.1261036E+01[ 0.126E+01, 0.126E+01] d Ewald = 0.1261037E+01-0.764E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000384 1 .order -0.000379 -0.000520 -0.000238 (g-gl).g = 0.146E-02 g.g = 0.164E-02 gl.gl = 0.215E-02 g(Force) = 0.164E-02 g(Stress)= 0.000E+00 ortho = 0.118E-03 gamma = 0.67697 trial = 0.30268 opt step = 0.55955 (harmonic = 0.55955) maximal distance =0.00124065 next E = -1428.443667 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5625683E-05 (-0.5757513E-02) number of electron 692.0000073 magnetization augmentation part 29.5193899 magnetization free energy = -0.142844358468E+04 energy without entropy= -0.142849239878E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.9794613E-04 (-0.1243177E-03) number of electron 692.0000073 magnetization augmentation part 29.5198131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9978 0.9978 free energy = -0.142844368262E+04 energy without entropy= -0.142849252703E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 3) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.5430513E-05 (-0.3630130E-05) number of electron 692.0000073 magnetization augmentation part 29.5198131 magnetization free energy = -0.142844367719E+04 energy without entropy= -0.142849252225E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1044 2 -55.1885 3 -55.2085 4 -57.1243 5 -55.0484 6 -55.2553 7 -55.2704 8 -55.1549 9 -57.1944 10 -57.2183 11 -55.3062 12 -54.3873 13 -54.2716 14 -55.8216 15 -54.3250 16 -54.4410 17 -55.6344 18 -54.2130 19 -54.3149 20 -55.3591 21 -54.3703 22 -54.2053 23 -57.3817 24 -55.4915 25 -55.4885 26 -57.4250 27 -55.3899 28 -55.4961 29 -55.4625 30 -55.3093 31 -57.3599 32 -57.4070 33 -55.2755 34 -54.0779 35 -54.0332 36 -55.3879 37 -53.8340 38 -54.0992 39 -55.5315 40 -54.0964 41 -54.2655 42 -55.2144 43 -54.2270 44 -54.0878 45 -57.2686 46 -55.2941 47 -55.3729 48 -57.2600 49 -55.2390 50 -55.4433 51 -55.2161 52 -55.1610 53 -56.9045 54 -57.4503 55 -55.3324 56 -54.1649 57 -54.2528 58 -55.6564 59 -54.1361 60 -54.2327 61 -55.9361 62 -54.3418 63 -54.5165 64 -55.3582 65 -54.6269 66 -54.4698 67 -57.1730 68 -55.3517 69 -55.3555 70 -57.2422 71 -55.1948 72 -55.2970 73 -55.3430 74 -55.2734 75 -57.2840 76 -57.1342 77 -55.2634 78 -54.1264 79 -54.1825 80 -55.7083 81 -54.0925 82 -54.1461 83 -56.4128 84 -54.9816 85 -54.9836 86 -55.9980 87 -55.1423 88 -54.5772 89 -57.8323 90 -55.5601 91 -55.5656 92 -57.6756 93 -55.3709 94 -55.4007 95 -55.3815 96 -55.3629 97 -57.3095 98 -57.2537 99 -55.4056 100 -54.5028 101 -54.3917 102 -55.8215 103 -54.2734 104 -54.4808 105 -55.4201 106 -53.7485 107 -53.8124 108 -53.6095 109 -53.9407 110 -54.0083 111 -70.2271 112 -70.5745 113 -70.8653 114 -70.8267 115 -70.6466 116 -70.5271 117 -70.5517 118 -70.6521 119 -71.1437 120 -70.7602 121 -77.2208 122 -75.8007 123 -75.7691 124 -75.8962 125 -75.9570 126 -76.8193 127 -76.0571 128 -76.1506 129 -76.1051 130 -76.1148 131 -77.2623 132 -76.0511 133 -75.8973 134 -75.4885 135 -75.7231 136 -77.1569 137 -75.8057 138 -75.9779 139 -75.9735 140 -75.8446 141 -77.0953 142 -76.6593 143 -76.4013 144 -76.0262 145 -75.9473 146 -37.9100 147 -38.0641 148 -37.5737 149 -37.5868 150 -37.7108 151 -37.7210 152 -37.4344 153 -37.4678 154 -37.7164 155 -37.6126 156 -38.3707 157 -38.1751 158 -37.2395 159 -37.3730 160 -36.9141 161 -37.2395 162 -37.2881 163 -37.3810 164 -37.5346 165 -37.3965 166 -38.2489 167 -38.0807 168 -37.2110 169 -37.6742 170 -37.3673 171 -37.3931 172 -37.5809 173 -37.6810 174 -37.9982 175 -37.8279 176 -38.1448 177 -38.2337 178 -37.2290 179 -37.6369 180 -37.3310 181 -37.1612 182 -37.8240 183 -38.0685 184 -38.1445 185 -37.7061 186 -38.2917 187 -38.3272 188 -37.6650 189 -37.7073 190 -37.5611 191 -37.7789 192 -36.8425 193 -37.0081 194 -37.3004 195 -37.5401 196 -39.8101 197 -36.7760 E-fermi : -0.3480 XC(G=0): -7.3933 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9491 2.00000 2 -22.6451 2.00000 3 -22.6247 2.00000 4 -22.5897 2.00000 5 -22.5882 2.00000 6 -22.5354 2.00000 7 -22.5318 2.00000 8 -22.4986 2.00000 9 -22.4212 2.00000 10 -22.4008 2.00000 11 -22.3573 2.00000 12 -22.3537 2.00000 13 -22.3103 2.00000 14 -22.2469 2.00000 15 -22.1801 2.00000 16 -22.0631 2.00000 17 -22.0452 2.00000 18 -21.9386 2.00000 19 -21.8862 2.00000 20 -21.8474 2.00000 21 -21.8406 2.00000 22 -21.8135 2.00000 23 -21.7528 2.00000 24 -21.6943 2.00000 25 -21.4661 2.00000 26 -20.2388 2.00000 27 -19.9140 2.00000 28 -19.8478 2.00000 29 -19.8421 2.00000 30 -19.7353 2.00000 31 -19.6974 2.00000 32 -19.6897 2.00000 33 -19.6597 2.00000 34 -19.6146 2.00000 35 -19.3371 2.00000 36 -18.1265 2.00000 37 -18.0624 2.00000 38 -17.9330 2.00000 39 -17.8975 2.00000 40 -17.7046 2.00000 41 -17.2447 2.00000 42 -17.0913 2.00000 43 -17.0746 2.00000 44 -16.9361 2.00000 45 -16.8608 2.00000 46 -16.8041 2.00000 47 -16.7236 2.00000 48 -16.6472 2.00000 49 -16.5492 2.00000 50 -16.3635 2.00000 51 -15.9804 2.00000 52 -15.9114 2.00000 53 -15.8187 2.00000 54 -15.7098 2.00000 55 -15.5760 2.00000 56 -15.3222 2.00000 57 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2.00000 156 -7.6277 2.00000 157 -7.5837 2.00000 158 -7.5300 2.00000 159 -7.4876 2.00000 160 -7.3811 2.00000 161 -7.3486 2.00000 162 -7.3014 2.00000 163 -7.2571 2.00000 164 -7.1717 2.00000 165 -7.1521 2.00000 166 -7.1140 2.00000 167 -7.0989 2.00000 168 -7.0773 2.00000 169 -7.0749 2.00000 170 -7.0610 2.00000 171 -7.0082 2.00000 172 -6.9865 2.00000 173 -6.9728 2.00000 174 -6.9607 2.00000 175 -6.9212 2.00000 176 -6.8889 2.00000 177 -6.8662 2.00000 178 -6.8431 2.00000 179 -6.8096 2.00000 180 -6.7755 2.00000 181 -6.7672 2.00000 182 -6.7503 2.00000 183 -6.7007 2.00000 184 -6.6927 2.00000 185 -6.6425 2.00000 186 -6.6409 2.00000 187 -6.6152 2.00000 188 -6.5936 2.00000 189 -6.5434 2.00000 190 -6.5273 2.00000 191 -6.4747 2.00000 192 -6.4329 2.00000 193 -6.4133 2.00000 194 -6.3936 2.00000 195 -6.3529 2.00000 196 -6.3343 2.00000 197 -6.3293 2.00000 198 -6.3111 2.00000 199 -6.2918 2.00000 200 -6.2457 2.00000 201 -6.2251 2.00000 202 -6.1815 2.00000 203 -6.1479 2.00000 204 -6.1328 2.00000 205 -6.1031 2.00000 206 -6.0774 2.00000 207 -6.0637 2.00000 208 -6.0511 2.00000 209 -6.0044 2.00000 210 -5.9840 2.00000 211 -5.9600 2.00000 212 -5.9501 2.00000 213 -5.9034 2.00000 214 -5.8963 2.00000 215 -5.8680 2.00000 216 -5.8604 2.00000 217 -5.8443 2.00000 218 -5.8198 2.00000 219 -5.8058 2.00000 220 -5.7797 2.00000 221 -5.7513 2.00000 222 -5.7247 2.00000 223 -5.7057 2.00000 224 -5.6644 2.00000 225 -5.6444 2.00000 226 -5.6355 2.00000 227 -5.5903 2.00000 228 -5.5707 2.00000 229 -5.5277 2.00000 230 -5.5055 2.00000 231 -5.4854 2.00000 232 -5.4720 2.00000 233 -5.4684 2.00000 234 -5.4146 2.00000 235 -5.4038 2.00000 236 -5.3518 2.00000 237 -5.3286 2.00000 238 -5.3064 2.00000 239 -5.2789 2.00000 240 -5.2568 2.00000 241 -5.2359 2.00000 242 -5.2060 2.00000 243 -5.1905 2.00000 244 -5.1583 2.00000 245 -5.1386 2.00000 246 -5.1291 2.00000 247 -5.0714 2.00000 248 -5.0539 2.00000 249 -5.0428 2.00000 250 -5.0289 2.00000 251 -5.0074 2.00000 252 -4.9601 2.00000 253 -4.9284 2.00000 254 -4.9166 2.00000 255 -4.8870 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3879.55437 43.83340 -3011.40891 -188.34519 2241.51733 1108.19268 Hartree 5960.58463 9610.50731 6482.64947 -316.26811 1140.34756 203.78445 E(xc) -2773.15390 -2774.83702 -2772.60834 1.02473 5.76716 4.85469 Local -10722.47947-18383.97942-12166.99460 532.08430 -3311.00914 -1232.84245 n-local -1260.23700 -1259.36545 -1258.56950 -8.12397 -0.07727 -5.09598 augment 137.02769 139.29379 140.76434 -0.38272 2.30996 0.24575 Kinetic 11615.03315 11706.46941 11665.12827 -18.65263 -79.85410 -74.87401 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.9617161 -13.2604484 -16.2217227 1.3364198 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2033794E-03 (-0.8627066E-02) number of electron 692.0000073 magnetization augmentation part 29.5189559 magnetization free energy = -0.142844388600E+04 energy without entropy= -0.142849275866E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1495682E-03 (-0.1887988E-03) number of electron 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-0.007142 -0.007747 0.002897 0.61149 1.17768 7.63660 0.001728 0.005012 0.005117 13.24724 0.97107 8.78596 0.012268 -0.000382 0.000488 12.08550 0.20457 8.76243 -0.006083 -0.001309 -0.000131 11.72277 12.89017 7.67499 0.003844 0.003202 -0.010630 11.39263 0.30674 10.05843 0.000736 0.002813 0.002304 0.04613 1.49577 10.20014 0.014425 0.019334 0.003159 11.86348 1.47175 12.21617 0.002049 0.000507 -0.000362 10.51540 1.48409 12.61768 -0.009192 -0.003366 -0.010671 10.15426 1.92786 0.41717 -0.011970 -0.000079 0.011179 11.12904 2.39111 1.30185 0.004279 -0.000642 0.004945 12.47252 2.35993 0.92358 0.008706 0.000011 0.007814 12.84142 1.89145 13.13704 0.013488 -0.000010 -0.002848 9.74167 3.38237 3.06363 -0.000770 0.002663 -0.009481 8.79632 4.02872 2.26000 0.002027 -0.001475 0.002736 7.73126 4.71243 2.85146 0.001393 -0.006134 -0.004003 7.60254 4.75317 4.23737 -0.012148 0.002480 -0.002290 8.54432 4.09213 5.03810 0.000995 -0.005389 -0.003582 9.60369 3.40511 4.45933 -0.003406 0.002618 -0.007491 5.37262 5.37983 5.40673 0.004842 -0.009955 -0.011094 5.10312 6.52020 6.35444 -0.008073 -0.002651 -0.003526 6.21311 7.37355 6.34063 -0.004625 -0.005277 -0.010051 7.15076 6.88588 5.30706 -0.009462 -0.002770 -0.002655 6.36442 8.45122 7.20885 -0.008106 0.004805 0.006424 5.29868 8.65682 8.07259 0.007373 0.006024 -0.001756 4.14342 7.87378 8.03572 -0.000705 0.007216 0.003902 4.01353 6.77231 7.18793 -0.003245 -0.001431 -0.005639 3.14466 8.49815 8.94848 0.004262 0.000022 0.001869 5.10530 9.75591 9.04716 -0.006298 -0.000724 0.002918 3.04707 10.78708 10.02092 -0.001699 0.005879 0.001285 1.68460 10.94512 9.74737 -0.015985 0.002299 -0.005362 1.01828 12.11595 10.09812 -0.004604 -0.000558 -0.004913 1.72558 13.19380 10.63778 0.000134 -0.009647 -0.002176 3.05383 12.99328 11.02681 0.011608 0.000134 0.001808 3.70791 11.79424 10.74497 0.006548 0.000742 0.002916 1.49260 3.64809 10.05485 -0.010437 0.006278 0.005315 0.09273 3.06958 10.20710 -0.001070 -0.008098 0.009802 12.49998 3.59310 9.21904 0.002176 0.001899 0.006323 12.89895 4.30229 8.13837 -0.007857 -0.000568 -0.003049 0.90415 4.52860 7.86202 0.004264 0.004207 -0.016847 1.85996 4.18911 8.75617 -0.000801 -0.007172 0.006172 11.01486 5.86792 7.92619 0.001392 -0.002294 -0.003953 10.81675 6.99701 7.01405 -0.002162 0.001016 -0.001213 11.46068 6.70950 5.80151 -0.000211 -0.002245 0.004592 12.24108 5.46072 5.98704 -0.006354 0.006973 0.002957 11.33910 7.53564 4.68736 -0.001732 -0.000186 0.001316 10.58586 8.68441 4.90422 -0.001300 -0.001398 -0.002826 10.06508 9.01872 6.15631 0.002973 -0.003060 -0.002859 10.13858 8.18223 7.25710 0.002694 -0.005997 -0.000686 9.28988 10.26685 6.03169 0.005186 -0.002650 0.008565 10.05257 9.66653 3.92543 -0.002993 0.005638 0.000014 8.57284 11.69630 4.14879 -0.002210 0.002736 -0.002010 7.78129 11.58530 3.00199 -0.005967 0.003367 -0.001245 6.99058 12.65797 2.59013 0.001193 0.000913 0.004941 6.99607 0.37313 3.33884 0.000138 -0.002216 0.000883 7.83267 0.49720 4.45301 0.002790 0.005182 0.004397 8.62264 12.90576 4.85328 0.000163 0.005238 0.004972 5.55355 1.73209 1.94253 0.001555 0.003921 -0.000899 4.36688 2.46222 2.04703 -0.002321 0.006224 0.007843 3.72707 2.87379 0.88109 -0.005624 0.005726 0.005334 4.25195 2.55132 13.09687 -0.000716 -0.001717 0.004947 5.43464 1.81690 13.01702 0.004051 -0.006503 0.000924 6.10550 1.41362 0.69980 -0.000889 0.000677 -0.000248 11.99122 6.88090 10.94914 0.004149 0.002141 0.000482 3.38749 8.49056 1.83944 0.000866 0.006008 -0.002349 6.16084 2.14977 8.83057 -0.006186 0.000686 -0.000807 8.35567 7.44287 12.36506 0.004038 0.007834 0.002395 13.32615 13.01651 4.39526 0.003021 -0.001378 -0.010971 12.21698 1.05432 10.89981 -0.015983 -0.007167 0.008751 6.68047 5.63371 4.89190 -0.008924 -0.009418 -0.001651 3.74934 9.66320 9.48623 -0.010374 -0.001438 0.003883 11.97904 5.02765 7.33144 0.000448 0.006380 -0.002296 9.26273 10.57725 4.66930 0.007582 -0.002826 -0.009795 3.76067 11.09627 6.72007 0.004427 0.006867 0.008218 12.10662 4.86503 12.10725 0.003494 -0.000687 0.005530 12.46040 8.98186 10.06924 0.004115 -0.003926 0.005826 3.08556 6.24374 2.44919 -0.005176 -0.005315 -0.002608 3.31397 10.49148 0.61015 -0.001612 -0.008947 -0.008701 12.19999 11.48176 12.63894 -0.000373 -0.003683 -0.001486 7.72483 1.04622 10.19360 -0.004964 -0.003903 0.007077 4.77530 3.82365 7.96461 0.017129 0.000147 0.006422 9.71449 5.74851 13.28880 -0.003998 -0.001183 0.006053 6.44320 8.41747 11.39242 0.004074 0.005363 0.000496 10.88620 2.76282 2.61585 -0.002775 0.004510 -0.003177 11.89118 11.28140 5.04997 0.004063 -0.000131 -0.001693 1.50494 1.27689 4.57650 -0.000514 -0.005106 0.007329 10.28650 13.30846 10.31192 0.004458 0.007599 -0.002862 2.25461 3.72500 11.02535 -0.005857 -0.002176 -0.010023 1.23307 1.01514 10.83604 -0.006740 0.001015 -0.002753 4.67224 4.43057 5.12229 0.001905 0.007405 -0.006871 8.14390 7.44356 4.86057 -0.014655 -0.001580 0.002143 2.00532 8.09949 9.16207 0.015224 -0.001149 -0.001146 5.91899 10.59685 9.38221 -0.009452 -0.000592 0.002649 6.17191 1.44676 3.14622 -0.002521 0.005854 -0.003902 10.45834 5.66308 9.00372 0.002351 -0.012691 -0.001186 12.99199 4.89714 5.21048 -0.005704 -0.005096 -0.002011 8.73647 10.88658 6.93713 0.005098 -0.002671 0.001074 10.19342 9.68468 2.71757 0.001029 0.002399 0.004075 1.34478 9.91224 11.91943 -0.001987 -0.000716 -0.004328 1.03675 5.26643 0.46857 -0.001583 -0.009465 0.004064 5.20862 10.36634 2.41460 0.003430 -0.001313 0.005783 5.36259 11.62980 4.54706 -0.005332 -0.003640 0.004847 2.19846 9.20933 6.19164 -0.007848 0.002908 0.003074 2.05782 7.93499 4.06127 -0.008372 -0.006295 -0.003282 6.47373 11.56786 6.70291 -0.002071 -0.000274 0.002071 7.49401 0.08926 7.71082 0.002843 -0.000185 0.001942 3.58304 1.72454 8.49751 -0.001274 0.011783 0.008072 2.55690 13.14700 7.49734 -0.005435 0.001270 0.003149 5.33851 6.19272 9.68092 0.002703 0.003062 -0.002223 8.89754 3.30129 11.86679 0.000616 -0.006098 0.007217 10.23925 7.69883 0.77953 0.004298 0.003652 0.006895 11.98248 9.43930 0.84920 -0.002191 0.000489 -0.001745 10.09577 11.48238 11.03695 0.000642 0.000579 -0.012402 8.35849 9.73316 10.93249 -0.000834 0.002351 -0.011887 1.25561 11.84852 0.10676 0.006423 0.000321 -0.002319 1.81613 12.53534 2.42738 0.004117 0.000975 0.002154 11.01401 13.06748 3.24808 0.002855 0.002378 0.004381 10.45631 12.28007 0.97563 0.006734 0.002468 -0.003203 1.47496 1.83996 7.60481 0.004485 0.005960 0.001520 10.86362 12.21837 7.70831 -0.011294 -0.004929 -0.002397 9.74680 1.11323 11.94246 -0.007368 -0.007441 -0.007794 9.10695 1.89036 0.71507 0.001427 -0.004907 0.002271 13.23244 2.67884 1.63879 0.002948 -0.004556 -0.000298 0.49548 1.85515 12.87952 -0.002857 -0.004355 -0.005201 8.92850 4.06530 1.18209 -0.002560 0.001712 0.001941 7.01425 5.25000 2.22946 -0.000359 -0.000963 -0.010923 8.45240 4.14130 6.12515 0.000391 -0.000734 0.013602 10.35323 2.89888 5.06937 -0.001403 0.002750 0.008307 7.23770 9.10259 7.21535 0.000820 0.004270 0.000946 3.11757 6.15636 7.17314 -0.007432 -0.007406 -0.005987 1.10772 10.14675 9.28807 -0.001545 -0.006507 0.002791 13.35260 12.14150 9.93601 0.006717 0.001383 0.000693 3.58431 0.32448 11.54062 0.004359 0.002238 0.002767 4.74746 11.67211 11.03639 -0.001034 -0.000491 0.005785 13.16355 3.36761 11.21705 0.007691 -0.001707 -0.005139 11.44306 3.42564 9.42207 0.004389 -0.001444 0.003454 1.17747 5.00528 6.92038 -0.003496 -0.003561 -0.006045 2.91194 4.40685 8.57882 0.002995 0.000554 -0.011266 11.76871 7.28351 3.71750 0.001988 -0.000281 -0.005265 9.68690 8.42888 8.21826 0.003835 -0.005271 0.004418 7.75955 10.64664 2.44919 -0.005126 -0.001268 -0.002260 6.33646 12.54500 1.72693 0.000501 0.002028 0.002285 7.81787 1.43396 5.00625 0.005214 -0.001678 0.002018 9.25226 12.99603 5.73593 -0.000646 0.006706 0.004806 3.97990 2.71058 3.03647 0.000119 0.007068 -0.003637 2.80969 3.45945 0.95740 -0.001630 0.002693 0.000389 5.85349 1.53830 12.05003 -0.004057 -0.003529 -0.004776 7.04073 0.86065 0.62355 -0.002365 0.002970 -0.001152 11.21012 6.62732 10.33562 -0.003042 -0.002886 0.003178 3.73391 2.87669 12.19736 -0.004994 -0.001010 -0.006357 ----------------------------------------------------------------------------------- total drift: 0.001991 -0.043064 0.009823 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4440262466 eV energy without entropy= -1428.4929372331 energy(sigma->0) = -1428.46032991 d Force = 0.3445389E-03[ 0.231E-03, 0.458E-03] d Energy = 0.3490526E-03-0.451E-05 d Force = 0.1833241E+01[ 0.183E+01, 0.183E+01] d Ewald = 0.1833241E+01 0.535E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000349 1 .order -0.000345 -0.000458 -0.000231 (g-gl).g = 0.165E-02 g.g = 0.158E-02 gl.gl = 0.164E-02 g(Force) = 0.158E-02 g(Stress)= 0.000E+00 ortho = 0.261E-04 gamma = 1.00770 trial = 0.28511 opt step = 0.57596 (harmonic = 0.57596) maximal distance =0.00152844 next E = -1428.444140 (d E = -0.00046) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3382155E-04 (-0.8941185E-02) number of electron 692.0000074 magnetization augmentation part 29.5183488 magnetization free energy = -0.142844400175E+04 energy without entropy= -0.142849292892E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1506247E-03 (-0.1922555E-03) number of electron 692.0000074 magnetization augmentation part 29.5186550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9984 0.9984 free energy = -0.142844415238E+04 energy without entropy= -0.142849313079E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 3) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.9354779E-05 (-0.4828340E-05) number of electron 692.0000074 magnetization augmentation part 29.5186550 magnetization free energy = -0.142844414302E+04 energy without entropy= -0.142849312767E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1043 2 -55.1893 3 -55.2092 4 -57.1246 5 -55.0490 6 -55.2561 7 -55.2713 8 -55.1557 9 -57.1953 10 -57.2189 11 -55.3065 12 -54.3875 13 -54.2709 14 -55.8211 15 -54.3247 16 -54.4408 17 -55.6344 18 -54.2128 19 -54.3144 20 -55.3587 21 -54.3708 22 -54.2046 23 -57.3815 24 -55.4914 25 -55.4881 26 -57.4246 27 -55.3893 28 -55.4958 29 -55.4621 30 -55.3091 31 -57.3603 32 -57.4079 33 -55.2766 34 -54.0791 35 -54.0334 36 -55.3893 37 -53.8353 38 -54.0996 39 -55.5331 40 -54.0978 41 -54.2661 42 -55.2148 43 -54.2275 44 -54.0876 45 -57.2699 46 -55.2944 47 -55.3732 48 -57.2594 49 -55.2393 50 -55.4436 51 -55.2154 52 -55.1612 53 -56.9076 54 -57.4510 55 -55.3327 56 -54.1660 57 -54.2522 58 -55.6569 59 -54.1367 60 -54.2328 61 -55.9358 62 -54.3414 63 -54.5164 64 -55.3580 65 -54.6266 66 -54.4691 67 -57.1737 68 -55.3506 69 -55.3539 70 -57.2420 71 -55.1936 72 -55.2961 73 -55.3414 74 -55.2724 75 -57.2834 76 -57.1340 77 -55.2623 78 -54.1266 79 -54.1808 80 -55.7071 81 -54.0914 82 -54.1447 83 -56.4104 84 -54.9826 85 -54.9832 86 -55.9987 87 -55.1457 88 -54.5803 89 -57.8327 90 -55.5610 91 -55.5662 92 -57.6761 93 -55.3719 94 -55.4014 95 -55.3820 96 -55.3635 97 -57.3098 98 -57.2547 99 -55.4065 100 -54.5033 101 -54.3918 102 -55.8220 103 -54.2742 104 -54.4811 105 -55.4207 106 -53.7494 107 -53.8124 108 -53.6090 109 -53.9405 110 -54.0082 111 -70.2276 112 -70.5745 113 -70.8661 114 -70.8280 115 -70.6484 116 -70.5291 117 -70.5501 118 -70.6546 119 -71.1426 120 -70.7622 121 -77.2199 122 -75.7998 123 -75.7695 124 -75.8966 125 -75.9574 126 -76.8211 127 -76.0561 128 -76.1494 129 -76.1060 130 -76.1153 131 -77.2600 132 -76.0519 133 -75.8963 134 -75.4944 135 -75.7147 136 -77.1531 137 -75.8062 138 -75.9794 139 -75.9724 140 -75.8424 141 -77.0948 142 -76.6599 143 -76.4026 144 -76.0259 145 -75.9471 146 -37.9090 147 -38.0651 148 -37.5756 149 -37.5875 150 -37.7113 151 -37.7227 152 -37.4365 153 -37.4686 154 -37.7176 155 -37.6149 156 -38.3666 157 -38.1730 158 -37.2400 159 -37.3712 160 -36.9140 161 -37.2404 162 -37.2909 163 -37.3798 164 -37.5363 165 -37.4006 166 -38.2459 167 -38.0776 168 -37.2109 169 -37.6824 170 -37.3696 171 -37.3934 172 -37.5784 173 -37.6827 174 -37.9970 175 -37.8267 176 -38.1407 177 -38.2314 178 -37.2252 179 -37.6393 180 -37.3323 181 -37.1603 182 -37.8253 183 -38.0725 184 -38.1521 185 -37.7081 186 -38.2904 187 -38.3267 188 -37.6649 189 -37.7069 190 -37.5607 191 -37.7795 192 -36.8426 193 -37.0065 194 -37.2991 195 -37.5416 196 -39.8093 197 -36.7752 E-fermi : -0.3485 XC(G=0): -7.3935 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9494 2.00000 2 -22.6409 2.00000 3 -22.6242 2.00000 4 -22.5865 2.00000 5 -22.5856 2.00000 6 -22.5354 2.00000 7 -22.5291 2.00000 8 -22.4981 2.00000 9 -22.4238 2.00000 10 -22.4004 2.00000 11 -22.3580 2.00000 12 -22.3531 2.00000 13 -22.3074 2.00000 14 -22.2479 2.00000 15 -22.1810 2.00000 16 -22.0600 2.00000 17 -22.0455 2.00000 18 -21.9372 2.00000 19 -21.8843 2.00000 20 -21.8469 2.00000 21 -21.8355 2.00000 22 -21.8147 2.00000 23 -21.7622 2.00000 24 -21.6950 2.00000 25 -21.4404 2.00000 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0.001760 0.003046 3.08549 6.24369 2.44961 -0.005870 -0.002217 -0.005720 3.31438 10.49131 0.61010 -0.002242 -0.010632 -0.008864 12.20020 11.48201 12.63880 0.002575 -0.003183 -0.005075 7.72443 1.04591 10.19438 -0.007522 0.003540 0.005311 4.77598 3.82370 7.96408 0.021242 -0.002931 0.009717 9.71409 5.74876 13.28913 -0.001019 -0.000610 0.009850 6.44282 8.41756 11.39195 0.008335 0.002248 0.002816 10.88621 2.76278 2.61582 0.000680 0.003516 -0.001810 11.89158 11.28125 5.04979 0.006357 0.004133 0.001317 1.50538 1.27686 4.57681 -0.004494 -0.009180 0.007445 10.28658 13.30866 10.31166 -0.014297 0.000730 0.003398 2.25503 3.72510 11.02567 -0.038013 -0.002680 -0.057972 1.23333 1.01520 10.83580 -0.010604 0.005112 -0.001104 4.67130 4.43061 5.12221 0.004128 0.010428 -0.006746 8.14324 7.44363 4.86013 -0.002621 0.001779 -0.005164 2.00531 8.09939 9.16238 0.019017 0.001942 0.000237 5.91917 10.59705 9.38220 -0.021355 -0.013352 -0.001960 6.17204 1.44725 3.14629 -0.001116 0.003657 -0.003270 10.45761 5.66229 9.00339 0.004214 -0.011244 -0.001928 12.99160 4.89668 5.21041 -0.000691 -0.009093 -0.008425 8.73687 10.88650 6.93741 0.004961 -0.001077 -0.002311 10.19355 9.68473 2.71764 0.001080 0.001719 0.010060 1.34483 9.91201 11.91942 -0.002481 -0.002392 -0.004239 1.03675 5.26634 0.46875 -0.002282 -0.010819 0.003927 5.20901 10.36644 2.41502 0.004486 -0.000328 0.004406 5.36245 11.62981 4.54746 -0.003733 -0.001808 0.005710 2.19816 9.20968 6.19159 -0.009598 0.001216 0.003661 2.05775 7.93517 4.06141 -0.009594 -0.008154 -0.005855 6.47400 11.56788 6.70309 -0.001577 -0.002760 0.000726 7.49399 0.08932 7.71112 0.004433 -0.000672 0.001390 3.58288 1.72465 8.49772 0.000239 0.012456 0.008416 2.55726 13.14689 7.49758 -0.011889 0.001310 0.002784 5.33861 6.19261 9.68056 0.006839 0.000749 0.000512 8.89738 3.30137 11.86722 -0.001357 -0.004265 0.006451 10.23954 7.69921 0.77996 0.003653 0.004345 0.005871 11.98266 9.43971 0.84890 -0.003736 0.000254 -0.002269 10.09604 11.48222 11.03624 -0.000463 -0.002067 -0.010369 8.35890 9.73289 10.93226 -0.002375 0.002110 -0.012496 1.25631 11.84871 0.10703 0.008038 -0.000843 -0.004225 1.81638 12.53531 2.42770 0.001998 0.001080 0.001081 11.01426 13.06746 3.24810 0.000662 0.002724 0.004145 10.45699 12.28036 0.97559 -0.000484 0.000688 -0.007111 1.47508 1.84012 7.60484 -0.001144 0.001681 0.000856 10.86362 12.21840 7.70808 -0.008010 -0.001935 -0.002630 9.74641 1.11303 11.94256 -0.007195 -0.006203 -0.005263 9.10747 1.89022 0.71521 -0.012736 -0.004930 0.007625 13.23291 2.67843 1.63837 0.003702 -0.003603 0.001395 0.49525 1.85489 12.87898 -0.003147 -0.004846 -0.005839 8.92854 4.06525 1.18193 -0.002100 0.000872 0.005589 7.01429 5.24994 2.22929 -0.001604 -0.000665 -0.013043 8.45235 4.14130 6.12523 -0.000747 -0.000319 0.010241 10.35312 2.89911 5.06913 -0.001461 0.002603 0.010205 7.23758 9.10242 7.21529 -0.002887 0.001719 0.000618 3.11703 6.15663 7.17320 -0.003938 -0.006187 -0.006602 1.10719 10.14668 9.28812 0.001221 -0.001191 0.006129 13.35287 12.14189 9.93614 0.001044 0.003101 0.000053 3.58484 0.32428 11.54059 0.005647 0.003995 0.004116 4.74722 11.67156 11.03653 0.000872 -0.000599 0.006173 13.16396 3.36766 11.21711 0.006736 0.000566 -0.003257 11.44346 3.42557 9.42219 -0.002550 -0.001329 0.002898 1.17753 5.00481 6.91993 -0.002199 -0.000047 -0.011911 2.91162 4.40684 8.57859 0.006889 0.000217 -0.012140 11.76865 7.28335 3.71747 0.001028 0.000307 -0.002941 9.68707 8.42876 8.21825 0.003819 -0.005662 0.005293 7.75918 10.64677 2.44927 -0.004972 -0.000645 -0.002038 6.33646 12.54543 1.72713 0.000047 0.001827 0.002007 7.81818 1.43419 5.00650 0.005464 -0.003559 0.000956 9.25217 12.99600 5.73601 0.000263 0.006975 0.005989 3.97961 2.71119 3.03653 0.000861 0.006789 -0.005789 2.80973 3.45981 0.95719 -0.000883 0.001792 0.000246 5.85319 1.53816 12.04990 -0.004592 -0.003534 -0.003260 7.04044 0.86085 0.62351 0.000408 0.001259 -0.000859 11.20987 6.62704 10.33569 0.000172 -0.001718 0.005842 3.73350 2.87651 12.19710 -0.004959 -0.000783 -0.005552 ----------------------------------------------------------------------------------- total drift: 0.003836 -0.042777 0.005734 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4441430206 eV energy without entropy= -1428.4931276749 energy(sigma->0) = -1428.46047124 d Force = 0.1153433E-03[-0.518E-05, 0.236E-03] d Energy = 0.1167739E-03-0.143E-05 d Force = 0.1870343E+01[ 0.187E+01, 0.187E+01] d Ewald = 0.1870342E+01 0.163E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1623655E-03 (-0.1038456E-01) number of electron 692.0000073 magnetization augmentation part 29.5183709 magnetization free energy = -0.142844431474E+04 energy without entropy= -0.142849332728E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1777016E-03 (-0.2264278E-03) number of electron 692.0000073 magnetization augmentation part 29.5186233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9560 0.9560 free energy = -0.142844449244E+04 energy without entropy= -0.142849353374E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1215064E-04 (-0.6057181E-05) number of electron 692.0000073 magnetization augmentation part 29.5185646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4629 1.0045 1.9213 free energy = -0.142844448029E+04 energy without entropy= -0.142849353355E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 4) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.2054730E-07 (-0.2940488E-05) number of electron 692.0000073 magnetization augmentation part 29.5185646 magnetization free energy = -0.142844448027E+04 energy without entropy= -0.142849353618E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1043 2 -55.1900 3 -55.2101 4 -57.1247 5 -55.0500 6 -55.2569 7 -55.2721 8 -55.1563 9 -57.1958 10 -57.2189 11 -55.3066 12 -54.3876 13 -54.2707 14 -55.8213 15 -54.3247 16 -54.4412 17 -55.6343 18 -54.2125 19 -54.3141 20 -55.3584 21 -54.3710 22 -54.2046 23 -57.3813 24 -55.4911 25 -55.4877 26 -57.4242 27 -55.3893 28 -55.4957 29 -55.4622 30 -55.3092 31 -57.3602 32 -57.4083 33 -55.2773 34 -54.0799 35 -54.0338 36 -55.3899 37 -53.8358 38 -54.1002 39 -55.5344 40 -54.0984 41 -54.2662 42 -55.2154 43 -54.2286 44 -54.0888 45 -57.2702 46 -55.2945 47 -55.3731 48 -57.2585 49 -55.2394 50 -55.4439 51 -55.2158 52 -55.1616 53 -56.9066 54 -57.4517 55 -55.3335 56 -54.1665 57 -54.2526 58 -55.6582 59 -54.1379 60 -54.2336 61 -55.9362 62 -54.3412 63 -54.5166 64 -55.3584 65 -54.6272 66 -54.4695 67 -57.1732 68 -55.3499 69 -55.3538 70 -57.2423 71 -55.1939 72 -55.2955 73 -55.3406 74 -55.2717 75 -57.2815 76 -57.1339 77 -55.2618 78 -54.1266 79 -54.1806 80 -55.7070 81 -54.0914 82 -54.1441 83 -56.4118 84 -54.9817 85 -54.9830 86 -55.9987 87 -55.1449 88 -54.5797 89 -57.8331 90 -55.5615 91 -55.5666 92 -57.6757 93 -55.3724 94 -55.4014 95 -55.3822 96 -55.3639 97 -57.3106 98 -57.2547 99 -55.4073 100 -54.5043 101 -54.3926 102 -55.8227 103 -54.2746 104 -54.4815 105 -55.4213 106 -53.7496 107 -53.8124 108 -53.6094 109 -53.9408 110 -54.0089 111 -70.2276 112 -70.5736 113 -70.8657 114 -70.8290 115 -70.6480 116 -70.5295 117 -70.5506 118 -70.6523 119 -71.1435 120 -70.7620 121 -77.2193 122 -75.7998 123 -75.7697 124 -75.8973 125 -75.9581 126 -76.8205 127 -76.0554 128 -76.1499 129 -76.1051 130 -76.1146 131 -77.2611 132 -76.0527 133 -75.8951 134 -75.4923 135 -75.7197 136 -77.1532 137 -75.8059 138 -75.9797 139 -75.9717 140 -75.8434 141 -77.0936 142 -76.6585 143 -76.4009 144 -76.0276 145 -75.9483 146 -37.9090 147 -38.0646 148 -37.5774 149 -37.5883 150 -37.7102 151 -37.7217 152 -37.4378 153 -37.4693 154 -37.7163 155 -37.6136 156 -38.3663 157 -38.1720 158 -37.2401 159 -37.3701 160 -36.9128 161 -37.2395 162 -37.2925 163 -37.3813 164 -37.5375 165 -37.4027 166 -38.2451 167 -38.0767 168 -37.2112 169 -37.6846 170 -37.3714 171 -37.3957 172 -37.5786 173 -37.6812 174 -37.9952 175 -37.8262 176 -38.1400 177 -38.2296 178 -37.2249 179 -37.6405 180 -37.3320 181 -37.1609 182 -37.8267 183 -38.0729 184 -38.1531 185 -37.7079 186 -38.2896 187 -38.3262 188 -37.6653 189 -37.7071 190 -37.5616 191 -37.7799 192 -36.8432 193 -37.0071 194 -37.2988 195 -37.5415 196 -39.8097 197 -36.7732 E-fermi : -0.3486 XC(G=0): -7.3935 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9485 2.00000 2 -22.6400 2.00000 3 -22.6241 2.00000 4 -22.5874 2.00000 5 -22.5865 2.00000 6 -22.5341 2.00000 7 -22.5275 2.00000 8 -22.4994 2.00000 9 -22.4208 2.00000 10 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-14.9598 2.00000 61 -14.9440 2.00000 62 -14.7398 2.00000 63 -14.7093 2.00000 64 -14.6776 2.00000 65 -14.3798 2.00000 66 -14.2987 2.00000 67 -14.2492 2.00000 68 -14.1774 2.00000 69 -14.1525 2.00000 70 -14.1315 2.00000 71 -14.0420 2.00000 72 -13.9890 2.00000 73 -13.9434 2.00000 74 -13.9259 2.00000 75 -13.8808 2.00000 76 -13.8217 2.00000 77 -13.6663 2.00000 78 -13.6015 2.00000 79 -13.4458 2.00000 80 -13.3382 2.00000 81 -12.9985 2.00000 82 -12.8741 2.00000 83 -12.8464 2.00000 84 -12.7473 2.00000 85 -12.6147 2.00000 86 -12.5226 2.00000 87 -12.5105 2.00000 88 -12.4611 2.00000 89 -12.4014 2.00000 90 -12.2403 2.00000 91 -12.1323 2.00000 92 -11.9636 2.00000 93 -11.9285 2.00000 94 -11.6986 2.00000 95 -11.6656 2.00000 96 -11.5739 2.00000 97 -11.4223 2.00000 98 -11.4038 2.00000 99 -11.2790 2.00000 100 -11.1676 2.00000 101 -11.1288 2.00000 102 -11.0250 2.00000 103 -11.0010 2.00000 104 -10.9521 2.00000 105 -10.9303 2.00000 106 -10.8556 2.00000 107 -10.7909 2.00000 108 -10.6478 2.00000 109 -10.6077 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159 -7.4884 2.00000 160 -7.3800 2.00000 161 -7.3475 2.00000 162 -7.3020 2.00000 163 -7.2568 2.00000 164 -7.1715 2.00000 165 -7.1520 2.00000 166 -7.1136 2.00000 167 -7.0984 2.00000 168 -7.0772 2.00000 169 -7.0734 2.00000 170 -7.0592 2.00000 171 -7.0081 2.00000 172 -6.9857 2.00000 173 -6.9717 2.00000 174 -6.9595 2.00000 175 -6.9208 2.00000 176 -6.8893 2.00000 177 -6.8656 2.00000 178 -6.8427 2.00000 179 -6.8090 2.00000 180 -6.7753 2.00000 181 -6.7668 2.00000 182 -6.7502 2.00000 183 -6.7007 2.00000 184 -6.6921 2.00000 185 -6.6419 2.00000 186 -6.6404 2.00000 187 -6.6158 2.00000 188 -6.5936 2.00000 189 -6.5430 2.00000 190 -6.5269 2.00000 191 -6.4740 2.00000 192 -6.4333 2.00000 193 -6.4131 2.00000 194 -6.3937 2.00000 195 -6.3528 2.00000 196 -6.3345 2.00000 197 -6.3296 2.00000 198 -6.3111 2.00000 199 -6.2915 2.00000 200 -6.2459 2.00000 201 -6.2252 2.00000 202 -6.1822 2.00000 203 -6.1482 2.00000 204 -6.1336 2.00000 205 -6.1031 2.00000 206 -6.0778 2.00000 207 -6.0636 2.00000 208 -6.0514 2.00000 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3883.62957 40.71843 -3009.55164 -186.69021 2239.78459 1109.20934 Hartree 5957.35227 9607.71195 6483.48283 -315.83240 1139.72161 205.16798 E(xc) -2773.11173 -2774.79081 -2772.55536 1.03090 5.76221 4.85392 Local -10715.13078-18378.19226-12169.74183 530.19455 -3308.81656 -1235.32149 n-local -1260.19019 -1259.32783 -1258.52464 -8.13646 -0.05514 -5.07274 augment 137.02671 139.30366 140.77420 -0.38800 2.31180 0.23867 Kinetic 11614.74420 11706.24256 11664.73264 -18.84137 -79.82556 -75.00278 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.1215554 -13.5167475 -16.5662518 1.3370133 -1.1170480 4.0728997 in kB -11.9373709 -8.9040055 -10.9128322 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0.001318 -0.003436 -0.011033 8.45228 4.14130 6.12546 -0.000826 -0.000676 0.001071 10.35300 2.89937 5.06903 -0.002441 0.003324 0.009124 7.23742 9.10227 7.21523 -0.005409 -0.000214 0.000183 3.11644 6.15681 7.17317 -0.001342 -0.004789 -0.006490 1.10667 10.14659 9.28825 0.000836 -0.000125 0.006506 13.35315 12.14233 9.93627 -0.004812 0.004569 -0.000785 3.58545 0.32414 11.54062 0.005317 0.003569 0.003954 4.74699 11.67100 11.03674 0.004583 -0.001273 0.006697 13.16446 3.36773 11.21713 0.003026 0.001905 0.000860 11.44384 3.42549 9.42235 -0.005780 -0.000943 0.003261 1.17756 5.00434 6.91932 -0.000494 0.002171 -0.015821 2.91140 4.40683 8.57819 0.007954 -0.000856 -0.012125 11.76860 7.28320 3.71740 -0.000399 0.001043 0.000797 9.68730 8.42855 8.21832 0.004570 -0.005930 0.003432 7.75875 10.64690 2.44932 -0.004620 0.002042 -0.000660 6.33647 12.54589 1.72736 0.000431 0.001789 0.002814 7.81857 1.43436 5.00676 0.005089 -0.000396 0.002386 9.25208 12.99607 5.73617 0.001388 0.006451 0.006721 3.97934 2.71190 3.03652 0.000692 0.007057 -0.003185 2.80975 3.46019 0.95698 -0.004348 0.003606 0.000792 5.85283 1.53797 12.04973 -0.004382 -0.003868 -0.000767 7.04016 0.86107 0.62347 -0.000887 0.001971 0.000076 11.20962 6.62674 10.33583 0.001192 -0.000604 0.006088 3.73302 2.87633 12.19676 -0.001440 -0.002572 0.000707 ----------------------------------------------------------------------------------- total drift: 0.002815 -0.049670 0.013045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4444802713 eV energy without entropy= -1428.4935361788 energy(sigma->0) = -1428.46083224 d Force = 0.3132091E-03[ 0.171E-03, 0.455E-03] d Energy = 0.3372507E-03-0.240E-04 d Force = 0.1629341E+01[ 0.163E+01, 0.163E+01] d Ewald = 0.1629341E+01 0.174E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000337 1 .order -0.000313 -0.000455 -0.000171 (g-gl).g = 0.159E-02 g.g = 0.159E-02 gl.gl = 0.158E-02 g(Force) = 0.159E-02 g(Stress)= 0.000E+00 ortho =-0.178E-04 gamma = 1.00496 trial = 0.29010 opt step = 0.46441 (harmonic = 0.46441) maximal distance =0.00157291 next E = -1428.444508 (d E = -0.00036) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1526454E-04 (-0.3799545E-02) number of electron 692.0000073 magnetization augmentation part 29.5185305 magnetization free energy = -0.142844449556E+04 energy without entropy= -0.142849357449E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.6996399E-04 (-0.8642015E-04) number of electron 692.0000073 magnetization augmentation part 29.5186653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9106 0.9106 free energy = -0.142844456552E+04 energy without entropy= -0.142849365651E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 3) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.4992835E-05 (-0.1834994E-05) number of electron 692.0000073 magnetization augmentation part 29.5186653 magnetization free energy = 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3884.60078 40.21492 -3009.05598 -186.36158 2239.51420 1109.57531 Hartree 5956.67839 9607.21661 6483.65619 -315.74035 1139.57727 205.46465 E(xc) -2773.10632 -2774.78393 -2772.54659 1.03215 5.76148 4.85435 Local -10713.48966-18377.20497-12170.38714 529.80523 -3308.40983 -1235.95490 n-local -1260.18495 -1259.32268 -1258.52248 -8.14167 -0.05248 -5.07500 augment 137.02930 139.30793 140.77893 -0.38871 2.31211 0.23706 Kinetic 11614.71676 11706.19897 11664.64339 -18.86486 -79.83150 -75.03125 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.1397260 -13.5555884 -16.6161331 1.3402073 -1.1287550 4.0702259 in kB -11.9493405 -8.9295915 -10.9456909 0.8828465 -0.7435547 2.6812156 external PRESSURE = -10.6082076 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.491E+02 -.134E+02 -.768E+02 0.527E+02 0.146E+02 0.790E+02 -.355E+01 -.114E+01 -.227E+01 0.209E-02 0.317E-03 0.618E-03 -.557E+02 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1.89059 13.13614 -0.001716 0.005853 0.012684 9.74180 3.38260 3.06337 -0.000749 -0.004027 -0.007214 8.79653 4.02834 2.25972 -0.003676 0.004944 -0.009219 7.73126 4.71188 2.85077 -0.010044 0.001132 0.004039 7.60179 4.75276 4.23676 -0.006518 -0.007438 0.002358 8.54374 4.09213 5.03800 -0.004285 -0.001712 0.001848 9.60309 3.40558 4.45902 0.013212 -0.005713 -0.004380 5.37089 5.37945 5.40597 0.013175 0.009479 0.000801 5.10179 6.52048 6.35369 -0.006722 -0.008965 -0.010319 6.21201 7.37340 6.33930 -0.012312 0.007362 0.008525 7.14918 6.88530 5.30554 -0.004536 0.005803 0.008875 6.36354 8.45101 7.20853 0.008937 -0.003227 -0.013369 5.29841 8.65670 8.07267 -0.002213 0.004894 0.004890 4.14287 7.87384 8.03618 0.009689 -0.002709 -0.008763 4.01254 6.77259 7.18765 -0.009692 0.004327 0.004390 3.14480 8.49798 8.94949 0.016448 0.002100 -0.009648 5.10549 9.75599 9.04764 -0.016961 -0.012609 -0.007746 3.04647 10.78645 10.02136 -0.017235 0.012559 0.001521 1.68347 10.94495 9.74782 0.009895 -0.002868 -0.007079 1.01862 12.11668 10.09829 0.001306 -0.013435 -0.004091 1.72638 13.19392 10.63806 0.001314 -0.000777 -0.004540 3.05485 12.99312 11.02708 -0.008446 0.001251 -0.001353 3.70761 11.79340 10.74542 0.003530 0.001894 0.000870 1.49303 3.64858 10.05487 -0.033143 -0.005220 -0.022474 0.09333 3.06998 10.20733 -0.009989 -0.010729 -0.003715 12.50045 3.59345 9.21894 0.015470 0.000020 0.012944 12.89891 4.30230 8.13779 0.001540 -0.007728 0.002611 0.90412 4.52842 7.86056 0.003021 -0.015223 0.018464 1.85954 4.18842 8.75540 0.002001 0.008781 -0.005131 11.01410 5.86664 7.92590 -0.003356 0.001729 0.002475 10.81696 6.99645 7.01414 -0.002586 -0.000137 0.002469 11.46111 6.70902 5.80175 -0.010185 0.006704 -0.004989 12.24032 5.45992 5.98692 0.014063 -0.004297 -0.008311 11.33926 7.53536 4.68762 0.002652 -0.001177 -0.004904 10.58648 8.68455 4.90454 -0.001386 -0.004040 -0.005021 10.06596 9.01900 6.15660 0.004126 -0.010025 0.000093 10.13936 8.18185 7.25720 -0.005876 0.005050 -0.000646 9.29072 10.26723 6.03199 0.009833 -0.015026 0.001211 10.05310 9.66676 3.92564 -0.004835 0.001865 0.010143 8.57249 11.69635 4.14908 0.001248 0.005600 -0.001784 7.78068 11.58568 3.00237 0.000469 -0.002494 0.001361 6.99058 12.65878 2.59080 -0.005839 0.002307 -0.001339 6.99627 0.37401 3.33929 -0.000627 0.007451 0.003039 7.83320 0.49794 4.45348 -0.005360 -0.001232 -0.003626 8.62252 12.90597 4.85365 0.000723 0.000491 0.000441 5.55324 1.73315 1.94279 -0.002626 0.003600 -0.002331 4.36636 2.46342 2.04738 0.007304 0.001521 -0.008407 3.72680 2.87445 0.88083 -0.003543 0.003817 0.007193 4.25113 2.55123 13.09643 0.001042 -0.001858 0.003867 5.43394 1.81664 13.01678 -0.003409 -0.001835 0.000197 6.10470 1.41400 0.69984 0.000653 0.002486 0.001511 11.99069 6.88045 10.94938 -0.002578 -0.008929 -0.000699 3.38797 8.49054 1.83983 -0.003610 -0.005989 -0.010387 6.16133 2.14925 8.83089 0.004850 0.005289 0.004945 8.35509 7.44384 12.36547 -0.001568 0.000182 0.003810 13.32673 13.01659 4.39494 0.001940 -0.001135 0.002579 12.21650 1.05429 10.89961 -0.003768 0.000605 0.003040 6.67934 5.63239 4.89167 -0.009375 0.008006 -0.008205 3.74930 9.66306 9.48672 -0.009022 -0.001631 0.007925 11.97889 5.02703 7.33126 -0.010796 0.009198 -0.006848 9.26310 10.57733 4.66919 0.001016 0.004220 0.008590 3.76097 11.09654 6.72101 -0.005491 -0.006985 0.003414 12.10579 4.86457 12.10676 0.003049 -0.006845 0.010293 12.45941 8.98066 10.06914 0.007717 0.002405 0.004822 3.08523 6.24356 2.45017 -0.004756 -0.007361 -0.001482 3.31500 10.49079 0.60981 -0.000910 -0.002873 -0.011752 12.20059 11.48233 12.63845 0.007499 -0.000410 -0.004202 7.72362 1.04550 10.19573 -0.006770 0.000782 0.005681 4.77756 3.82370 7.96344 0.008268 0.001209 -0.003842 9.71343 5.74916 13.28987 -0.020261 0.009515 -0.003435 6.44240 8.41776 11.39126 0.012597 0.001537 0.005837 10.88624 2.76280 2.61574 0.006728 0.002755 0.002111 11.89236 11.28111 5.04953 0.003812 -0.001379 0.000941 1.50597 1.27661 4.57749 -0.000738 -0.006925 0.001542 10.28639 13.30901 10.31133 -0.003653 0.005230 -0.000972 2.25486 3.72519 11.02489 0.015323 0.005231 0.009078 1.23350 1.01541 10.83539 -0.005677 0.003863 0.003897 4.66987 4.43090 5.12193 -0.007016 -0.007778 -0.014121 8.14212 7.44378 4.85930 -0.016948 -0.010470 -0.001873 2.00571 8.09926 9.16288 -0.005677 -0.006070 0.006351 5.91898 10.59707 9.38214 -0.004049 0.004705 0.006335 6.17222 1.44811 3.14633 0.003997 -0.002349 -0.002038 10.45654 5.66078 9.00282 0.008677 -0.008140 -0.007273 12.99096 4.89574 5.21011 -0.016135 0.002152 0.006505 8.73761 10.88634 6.93782 0.000238 0.006366 0.002594 10.19380 9.68485 2.71798 0.004532 0.001750 -0.012459 1.34484 9.91158 11.91931 -0.002424 -0.005653 -0.003116 1.03670 5.26595 0.46913 -0.002496 -0.007443 0.001944 5.20974 10.36660 2.41579 0.008412 0.001976 -0.002455 5.36214 11.62980 4.54822 0.003628 0.005393 0.005950 2.19748 9.21025 6.19160 -0.008844 -0.000140 0.001222 2.05742 7.93528 4.06150 -0.003738 -0.001974 -0.007464 6.47440 11.56785 6.70340 0.002246 -0.009657 -0.002500 7.49406 0.08939 7.71162 0.009764 -0.001175 0.000668 3.58262 1.72510 8.49825 0.007707 0.005707 0.004175 2.55759 13.14675 7.49804 -0.007784 0.002630 0.002294 5.33892 6.19247 9.67999 0.006454 0.002735 0.000075 8.89711 3.30141 11.86806 -0.004290 -0.001039 0.005161 10.24009 7.69991 0.78080 0.001956 0.006370 0.002562 11.98286 9.44037 0.84836 -0.006972 -0.000017 -0.004370 10.09645 11.48192 11.03488 -0.000156 -0.005991 -0.006246 8.35950 9.73251 10.93162 0.003329 0.001109 -0.005990 1.25763 11.84901 0.10736 0.015452 -0.004227 -0.012258 1.81682 12.53529 2.42823 0.011897 0.002042 0.004822 11.01466 13.06747 3.24823 0.000456 0.002262 0.001188 10.45807 12.28085 0.97537 -0.007446 -0.000849 -0.010286 1.47525 1.84041 7.60491 -0.004996 -0.000985 0.000129 10.86344 12.21840 7.70764 -0.001910 0.003415 -0.003733 9.74563 1.11256 11.94260 -0.008573 -0.006218 -0.005537 9.10802 1.88989 0.71560 -0.025940 -0.004440 0.013729 13.23374 2.67767 1.63774 0.006766 -0.001705 0.005103 0.49482 1.85438 12.87799 0.004593 -0.005367 -0.006964 8.92855 4.06519 1.18180 -0.000967 0.000698 0.002266 7.01431 5.24982 2.22873 0.003150 -0.005270 -0.009829 8.45225 4.14130 6.12560 -0.000936 -0.000917 -0.004085 10.35292 2.89953 5.06897 -0.002831 0.003667 0.008653 7.23732 9.10218 7.21520 -0.006539 -0.001049 -0.000111 3.11609 6.15692 7.17316 0.000136 -0.003788 -0.006464 1.10636 10.14654 9.28834 0.000422 0.000444 0.006894 13.35333 12.14259 9.93635 -0.008253 0.005506 -0.001278 3.58582 0.32406 11.54064 0.005201 0.003141 0.003881 4.74685 11.67066 11.03688 0.006667 -0.001786 0.007206 13.16477 3.36777 11.21714 0.000959 0.002621 0.003210 11.44406 3.42544 9.42244 -0.007758 -0.000722 0.003592 1.17757 5.00405 6.91895 0.000443 0.003099 -0.017986 2.91127 4.40683 8.57795 0.008805 -0.001642 -0.012283 11.76857 7.28310 3.71735 -0.001187 0.001445 0.002959 9.68743 8.42843 8.21836 0.005073 -0.006061 0.002502 7.75849 10.64697 2.44935 -0.004494 0.003410 0.000170 6.33647 12.54617 1.72749 0.000575 0.001829 0.003271 7.81881 1.43447 5.00691 0.005012 0.001269 0.003134 9.25203 12.99611 5.73627 0.001953 0.006169 0.007111 3.97917 2.71232 3.03651 0.000659 0.007375 -0.001800 2.80976 3.46042 0.95685 -0.006231 0.004716 0.001129 5.85262 1.53786 12.04963 -0.004335 -0.004179 0.000606 7.03999 0.86120 0.62344 -0.001456 0.002267 0.000661 11.20947 6.62656 10.33592 0.001987 0.000055 0.006424 3.73273 2.87622 12.19656 0.000697 -0.003815 0.004617 ----------------------------------------------------------------------------------- total drift: -0.002172 -0.052751 0.010417 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4445605275 eV energy without entropy= -1428.4936578173 energy(sigma->0) = -1428.46092629 d Force = 0.7112889E-04[ 0.395E-04, 0.103E-03] d Energy = 0.8025624E-04-0.913E-05 d Force = 0.9790270E+00[ 0.979E+00, 0.979E+00] d Ewald = 0.9790277E+00-0.698E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2049894E-03 (-0.7545082E-02) number of electron 692.0000073 magnetization augmentation part 29.5180371 magnetization free energy = -0.142844477051E+04 energy without entropy= -0.142849380578E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1346937E-03 (-0.1696897E-03) number of electron 692.0000073 magnetization augmentation part 29.5178239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9419 0.9419 free energy = -0.142844490520E+04 energy without entropy= -0.142849390705E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 3) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) : 0.1024508E-04 (-0.4254299E-05) number of electron 692.0000073 magnetization augmentation part 29.5179325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 1.0064 1.9280 free energy = -0.142844489496E+04 energy without entropy= -0.142849387700E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 4) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.4858375E-06 (-0.2081793E-05) number of electron 692.0000073 magnetization augmentation part 29.5179325 magnetization free energy = -0.142844489447E+04 energy without entropy= -0.142849383315E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1055 2 -55.1909 3 -55.2108 4 -57.1257 5 -55.0503 6 -55.2574 7 -55.2727 8 -55.1570 9 -57.1965 10 -57.2187 11 -55.3079 12 -54.3887 13 -54.2713 14 -55.8216 15 -54.3257 16 -54.4424 17 -55.6347 18 -54.2131 19 -54.3145 20 -55.3587 21 -54.3719 22 -54.2051 23 -57.3808 24 -55.4903 25 -55.4866 26 -57.4230 27 -55.3886 28 -55.4951 29 -55.4613 30 -55.3087 31 -57.3593 32 -57.4081 33 -55.2773 34 -54.0801 35 -54.0330 36 -55.3894 37 -53.8358 38 -54.1001 39 -55.5346 40 -54.0992 41 -54.2663 42 -55.2151 43 -54.2288 44 -54.0888 45 -57.2694 46 -55.2943 47 -55.3723 48 -57.2577 49 -55.2391 50 -55.4439 51 -55.2162 52 -55.1619 53 -56.9049 54 -57.4529 55 -55.3331 56 -54.1665 57 -54.2527 58 -55.6589 59 -54.1385 60 -54.2333 61 -55.9372 62 -54.3417 63 -54.5175 64 -55.3597 65 -54.6283 66 -54.4700 67 -57.1729 68 -55.3500 69 -55.3536 70 -57.2421 71 -55.1943 72 -55.2958 73 -55.3405 74 -55.2720 75 -57.2803 76 -57.1345 77 -55.2631 78 -54.1278 79 -54.1815 80 -55.7085 81 -54.0933 82 -54.1450 83 -56.4137 84 -54.9825 85 -54.9833 86 -55.9992 87 -55.1451 88 -54.5796 89 -57.8328 90 -55.5612 91 -55.5663 92 -57.6754 93 -55.3722 94 -55.4014 95 -55.3822 96 -55.3637 97 -57.3112 98 -57.2543 99 -55.4077 100 -54.5046 101 -54.3923 102 -55.8226 103 -54.2746 104 -54.4818 105 -55.4211 106 -53.7497 107 -53.8123 108 -53.6095 109 -53.9405 110 -54.0085 111 -70.2295 112 -70.5732 113 -70.8657 114 -70.8283 115 -70.6473 116 -70.5283 117 -70.5520 118 -70.6520 119 -71.1444 120 -70.7618 121 -77.2197 122 -75.8005 123 -75.7700 124 -75.8978 125 -75.9570 126 -76.8200 127 -76.0553 128 -76.1477 129 -76.1057 130 -76.1155 131 -77.2621 132 -76.0523 133 -75.8947 134 -75.4895 135 -75.7217 136 -77.1546 137 -75.8037 138 -75.9794 139 -75.9690 140 -75.8437 141 -77.0928 142 -76.6589 143 -76.4018 144 -76.0280 145 -75.9462 146 -37.9091 147 -38.0635 148 -37.5778 149 -37.5890 150 -37.7094 151 -37.7200 152 -37.4375 153 -37.4700 154 -37.7144 155 -37.6115 156 -38.3670 157 -38.1713 158 -37.2396 159 -37.3709 160 -36.9121 161 -37.2385 162 -37.2910 163 -37.3826 164 -37.5374 165 -37.4017 166 -38.2455 167 -38.0780 168 -37.2095 169 -37.6807 170 -37.3710 171 -37.3966 172 -37.5810 173 -37.6802 174 -37.9938 175 -37.8266 176 -38.1404 177 -38.2287 178 -37.2265 179 -37.6411 180 -37.3316 181 -37.1623 182 -37.8293 183 -38.0698 184 -38.1494 185 -37.7072 186 -38.2893 187 -38.3260 188 -37.6655 189 -37.7072 190 -37.5622 191 -37.7796 192 -36.8425 193 -37.0084 194 -37.2984 195 -37.5405 196 -39.8130 197 -36.7710 E-fermi : -0.3483 XC(G=0): -7.3937 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9503 2.00000 2 -22.6402 2.00000 3 -22.6233 2.00000 4 -22.5890 2.00000 5 -22.5864 2.00000 6 -22.5358 2.00000 7 -22.5257 2.00000 8 -22.4982 2.00000 9 -22.4229 2.00000 10 -22.4013 2.00000 11 -22.3562 2.00000 12 -22.3518 2.00000 13 -22.3075 2.00000 14 -22.2458 2.00000 15 -22.1825 2.00000 16 -22.0601 2.00000 17 -22.0462 2.00000 18 -21.9379 2.00000 19 -21.8855 2.00000 20 -21.8470 2.00000 21 -21.8366 2.00000 22 -21.8126 2.00000 23 -21.7575 2.00000 24 -21.6960 2.00000 25 -21.4589 2.00000 26 -20.2417 2.00000 27 -19.9140 2.00000 28 -19.8487 2.00000 29 -19.8416 2.00000 30 -19.7363 2.00000 31 -19.6987 2.00000 32 -19.6855 2.00000 33 -19.6588 2.00000 34 -19.6139 2.00000 35 -19.3386 2.00000 36 -18.1266 2.00000 37 -18.0596 2.00000 38 -17.9323 2.00000 39 -17.8934 2.00000 40 -17.7030 2.00000 41 -17.2454 2.00000 42 -17.0904 2.00000 43 -17.0733 2.00000 44 -16.9359 2.00000 45 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11.39104 0.004847 0.012535 0.004414 10.88636 2.76285 2.61573 0.007479 0.002077 0.000932 11.89277 11.28103 5.04943 0.001230 -0.002699 0.000090 1.50623 1.27639 4.57783 0.005519 -0.000069 -0.004854 10.28625 13.30925 10.31116 -0.003804 0.003385 -0.002898 2.25502 3.72532 11.02467 0.004282 0.004334 0.000157 1.23349 1.01557 10.83526 0.001081 -0.001533 0.004648 4.66911 4.43092 5.12159 0.007047 0.005627 -0.008172 8.14134 7.44368 4.85889 -0.010890 -0.009248 -0.000859 2.00581 8.09911 9.16321 0.007441 -0.002298 0.001459 5.91883 10.59715 9.38221 -0.011584 -0.005096 0.001832 6.17236 1.44847 3.14631 0.001942 -0.000255 -0.002138 10.45618 5.65996 9.00244 0.005456 -0.005671 0.003218 12.99041 4.89534 5.21007 -0.000696 -0.006368 -0.006539 8.73796 10.88637 6.93804 0.005255 -0.001139 -0.005782 10.19398 9.68493 2.71794 0.001691 0.001538 0.003297 1.34481 9.91129 11.91920 -0.001809 -0.004822 -0.002666 1.03664 5.26565 0.46933 -0.001852 -0.002692 0.000145 5.21021 10.36670 2.41610 0.004952 0.000659 0.000184 5.36205 11.62988 4.54866 0.003916 0.004365 0.004666 2.19703 9.21051 6.19162 -0.006270 0.000864 -0.000145 2.05721 7.93530 4.06143 0.000358 0.002959 -0.006129 6.47461 11.56768 6.70350 -0.001130 -0.005521 -0.000621 7.49425 0.08941 7.71186 0.008294 -0.001647 0.000099 3.58262 1.72539 8.49856 0.012409 0.000128 0.000793 2.55762 13.14672 7.49828 -0.002690 0.003173 0.002124 5.33916 6.19245 9.67972 0.002827 0.004720 -0.002736 8.89691 3.30141 11.86853 -0.003168 -0.000451 0.006197 10.24037 7.70033 0.78122 0.000190 0.007520 0.000118 11.98285 9.44067 0.84805 -0.001728 -0.000310 0.000989 10.09664 11.48168 11.03416 0.001496 -0.005229 -0.005085 8.35983 9.73235 10.93123 0.004408 0.001366 -0.004472 1.25847 11.84908 0.10732 0.006919 -0.001950 -0.006132 1.81721 12.53532 2.42855 0.009316 0.001930 0.003359 11.01486 13.06752 3.24831 0.004060 0.001087 -0.001906 10.45845 12.28106 0.97510 -0.002842 -0.000503 -0.008332 1.47525 1.84053 7.60495 -0.001390 0.001403 -0.000576 10.86333 12.21845 7.70738 -0.006434 0.000583 -0.003101 9.74513 1.11225 11.94253 -0.002172 -0.003131 -0.000573 9.10786 1.88967 0.71599 -0.009726 -0.003989 0.008457 13.23423 2.67730 1.63753 0.003380 -0.002967 0.002195 0.49470 1.85405 12.87743 0.002915 -0.004723 -0.004775 8.92854 4.06518 1.18177 -0.000489 0.001213 -0.005009 7.01438 5.24968 2.22832 0.003063 -0.005844 -0.007768 8.45219 4.14128 6.12571 -0.001133 -0.001146 -0.007915 10.35279 2.89978 5.06903 -0.000243 0.002132 0.008534 7.23710 9.10205 7.21516 -0.002908 0.000000 -0.001993 3.11565 6.15700 7.17303 -0.000328 -0.002427 -0.004866 1.10599 10.14649 9.28855 0.000546 -0.001107 0.005645 13.35341 12.14300 9.93643 -0.007415 0.004715 -0.001454 3.58636 0.32400 11.54073 0.001392 -0.000426 0.001291 4.74679 11.67021 11.03715 0.006343 -0.002344 0.006332 13.16515 3.36786 11.21720 -0.001382 0.001356 0.004609 11.44421 3.42537 9.42261 0.000405 0.000833 0.002643 1.17760 5.00375 6.91822 -0.002756 -0.003992 -0.003769 2.91125 4.40680 8.57746 0.006689 -0.003137 -0.010249 11.76851 7.28301 3.71735 -0.000152 0.000611 0.001690 9.68768 8.42818 8.21844 0.004080 -0.004465 0.002392 7.75810 10.64712 2.44939 -0.003786 0.003241 0.000529 6.33648 12.54653 1.72771 -0.001465 0.001475 0.000996 7.81917 1.43462 5.00716 0.004129 0.001395 0.002519 9.25200 12.99626 5.73651 0.000666 0.005143 0.004544 3.97898 2.71296 3.03648 0.002840 0.006076 -0.003726 2.80968 3.46078 0.95671 -0.007434 0.005214 0.002120 5.85229 1.53766 12.04951 -0.004400 -0.004324 0.002422 7.03976 0.86139 0.62341 -0.001827 0.002336 0.001457 11.20931 6.62634 10.33613 -0.001896 -0.001284 0.003222 3.73239 2.87602 12.19638 0.002849 -0.004991 0.008732 ----------------------------------------------------------------------------------- total drift: 0.004170 -0.049785 0.014313 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4448944725 eV energy without entropy= -1428.4938331496 energy(sigma->0) = -1428.46120736 d Force = 0.3232038E-03[ 0.173E-03, 0.474E-03] d Energy = 0.3339450E-03-0.107E-04 d Force = 0.1566295E+01[ 0.157E+01, 0.157E+01] d Ewald = 0.1566295E+01-0.144E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000334 1 .order -0.000323 -0.000474 -0.000173 (g-gl).g = 0.104E-02 g.g = 0.131E-02 gl.gl = 0.159E-02 g(Force) = 0.131E-02 g(Stress)= 0.000E+00 ortho = 0.227E-03 gamma = 0.65709 trial = 0.32496 opt step = 0.51147 (harmonic = 0.51147) maximal distance =0.00134230 next E = -1428.444933 (d E = -0.00037) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2303304E-04 (-0.2516315E-02) number of electron 692.0000073 magnetization augmentation part 29.5176072 magnetization free energy = -0.142844491799E+04 energy without entropy= -0.142849380693E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.4767990E-04 (-0.5852659E-04) number of electron 692.0000073 magnetization augmentation part 29.5175022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9159 0.9159 free energy = -0.142844496567E+04 energy without entropy= -0.142849381620E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 3) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.3724985E-05 (-0.1164991E-05) number of electron 692.0000073 magnetization augmentation part 29.5175022 magnetization free energy = -0.142844496195E+04 energy without entropy= -0.142849379713E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1059 2 -55.1911 3 -55.2110 4 -57.1258 5 -55.0503 6 -55.2576 7 -55.2730 8 -55.1576 9 -57.1966 10 -57.2185 11 -55.3083 12 -54.3891 13 -54.2716 14 -55.8218 15 -54.3261 16 -54.4427 17 -55.6348 18 -54.2136 19 -54.3149 20 -55.3589 21 -54.3723 22 -54.2052 23 -57.3811 24 -55.4899 25 -55.4863 26 -57.4225 27 -55.3885 28 -55.4948 29 -55.4608 30 -55.3085 31 -57.3597 32 -57.4085 33 -55.2769 34 -54.0798 35 -54.0323 36 -55.3887 37 -53.8356 38 -54.0999 39 -55.5340 40 -54.0994 41 -54.2666 42 -55.2150 43 -54.2285 44 -54.0881 45 -57.2690 46 -55.2938 47 -55.3719 48 -57.2580 49 -55.2393 50 -55.4437 51 -55.2161 52 -55.1617 53 -56.9041 54 -57.4534 55 -55.3327 56 -54.1663 57 -54.2524 58 -55.6588 59 -54.1385 60 -54.2330 61 -55.9373 62 -54.3418 63 -54.5176 64 -55.3601 65 -54.6283 66 -54.4697 67 -57.1728 68 -55.3503 69 -55.3536 70 -57.2420 71 -55.1945 72 -55.2961 73 -55.3408 74 -55.2725 75 -57.2799 76 -57.1345 77 -55.2641 78 -54.1287 79 -54.1821 80 -55.7092 81 -54.0944 82 -54.1457 83 -56.4137 84 -54.9839 85 -54.9831 86 -55.9991 87 -55.1450 88 -54.5797 89 -57.8333 90 -55.5610 91 -55.5662 92 -57.6762 93 -55.3722 94 -55.4016 95 -55.3824 96 -55.3639 97 -57.3108 98 -57.2534 99 -55.4074 100 -54.5042 101 -54.3916 102 -55.8224 103 -54.2745 104 -54.4817 105 -55.4208 106 -53.7497 107 -53.8123 108 -53.6092 109 -53.9401 110 -54.0079 111 -70.2304 112 -70.5733 113 -70.8661 114 -70.8274 115 -70.6472 116 -70.5268 117 -70.5531 118 -70.6525 119 -71.1447 120 -70.7613 121 -77.2203 122 -75.8011 123 -75.7698 124 -75.8981 125 -75.9558 126 -76.8195 127 -76.0558 128 -76.1456 129 -76.1060 130 -76.1163 131 -77.2635 132 -76.0514 133 -75.8950 134 -75.4883 135 -75.7214 136 -77.1557 137 -75.8028 138 -75.9787 139 -75.9674 140 -75.8433 141 -77.0928 142 -76.6595 143 -76.4030 144 -76.0274 145 -75.9443 146 -37.9091 147 -38.0632 148 -37.5774 149 -37.5891 150 -37.7095 151 -37.7194 152 -37.4369 153 -37.4702 154 -37.7137 155 -37.6107 156 -38.3678 157 -38.1714 158 -37.2391 159 -37.3717 160 -36.9122 161 -37.2383 162 -37.2896 163 -37.3828 164 -37.5365 165 -37.3999 166 -38.2465 167 -38.0793 168 -37.2084 169 -37.6773 170 -37.3700 171 -37.3962 172 -37.5825 173 -37.6801 174 -37.9935 175 -37.8269 176 -38.1409 177 -38.2291 178 -37.2276 179 -37.6411 180 -37.3314 181 -37.1630 182 -37.8301 183 -38.0677 184 -38.1468 185 -37.7068 186 -38.2897 187 -38.3260 188 -37.6653 189 -37.7072 190 -37.5623 191 -37.7793 192 -36.8419 193 -37.0089 194 -37.2981 195 -37.5396 196 -39.8147 197 -36.7702 E-fermi : -0.3480 XC(G=0): -7.3937 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9519 2.00000 2 -22.6406 2.00000 3 -22.6230 2.00000 4 -22.5901 2.00000 5 -22.5860 2.00000 6 -22.5375 2.00000 7 -22.5252 2.00000 8 -22.4968 2.00000 9 -22.4254 2.00000 10 -22.4010 2.00000 11 -22.3558 2.00000 12 -22.3510 2.00000 13 -22.3061 2.00000 14 -22.2441 2.00000 15 -22.1827 2.00000 16 -22.0596 2.00000 17 -22.0486 2.00000 18 -21.9356 2.00000 19 -21.8860 2.00000 20 -21.8459 2.00000 21 -21.8345 2.00000 22 -21.8107 2.00000 23 -21.7567 2.00000 24 -21.6960 2.00000 25 -21.4573 2.00000 26 -20.2424 2.00000 27 -19.9140 2.00000 28 -19.8486 2.00000 29 -19.8405 2.00000 30 -19.7353 2.00000 31 -19.6975 2.00000 32 -19.6849 2.00000 33 -19.6588 2.00000 34 -19.6136 2.00000 35 -19.3388 2.00000 36 -18.1266 2.00000 37 -18.0589 2.00000 38 -17.9315 2.00000 39 -17.8933 2.00000 40 -17.7031 2.00000 41 -17.2456 2.00000 42 -17.0903 2.00000 43 -17.0734 2.00000 44 -16.9360 2.00000 45 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144 -8.3027 2.00000 145 -8.2388 2.00000 146 -8.1003 2.00000 147 -8.0628 2.00000 148 -8.0361 2.00000 149 -7.9747 2.00000 150 -7.8629 2.00000 151 -7.8213 2.00000 152 -7.8046 2.00000 153 -7.7523 2.00000 154 -7.7414 2.00000 155 -7.6682 2.00000 156 -7.6265 2.00000 157 -7.5832 2.00000 158 -7.5300 2.00000 159 -7.4877 2.00000 160 -7.3797 2.00000 161 -7.3477 2.00000 162 -7.3018 2.00000 163 -7.2559 2.00000 164 -7.1710 2.00000 165 -7.1514 2.00000 166 -7.1129 2.00000 167 -7.0981 2.00000 168 -7.0768 2.00000 169 -7.0730 2.00000 170 -7.0592 2.00000 171 -7.0076 2.00000 172 -6.9855 2.00000 173 -6.9722 2.00000 174 -6.9595 2.00000 175 -6.9199 2.00000 176 -6.8881 2.00000 177 -6.8658 2.00000 178 -6.8427 2.00000 179 -6.8087 2.00000 180 -6.7752 2.00000 181 -6.7663 2.00000 182 -6.7502 2.00000 183 -6.7007 2.00000 184 -6.6915 2.00000 185 -6.6416 2.00000 186 -6.6404 2.00000 187 -6.6163 2.00000 188 -6.5935 2.00000 189 -6.5425 2.00000 190 -6.5272 2.00000 191 -6.4738 2.00000 192 -6.4332 2.00000 193 -6.4130 2.00000 194 -6.3931 2.00000 195 -6.3523 2.00000 196 -6.3350 2.00000 197 -6.3293 2.00000 198 -6.3108 2.00000 199 -6.2911 2.00000 200 -6.2458 2.00000 201 -6.2256 2.00000 202 -6.1817 2.00000 203 -6.1478 2.00000 204 -6.1327 2.00000 205 -6.1024 2.00000 206 -6.0767 2.00000 207 -6.0634 2.00000 208 -6.0521 2.00000 209 -6.0043 2.00000 210 -5.9828 2.00000 211 -5.9591 2.00000 212 -5.9496 2.00000 213 -5.9029 2.00000 214 -5.8966 2.00000 215 -5.8676 2.00000 216 -5.8603 2.00000 217 -5.8449 2.00000 218 -5.8195 2.00000 219 -5.8059 2.00000 220 -5.7792 2.00000 221 -5.7512 2.00000 222 -5.7243 2.00000 223 -5.7059 2.00000 224 -5.6644 2.00000 225 -5.6426 2.00000 226 -5.6344 2.00000 227 -5.5904 2.00000 228 -5.5712 2.00000 229 -5.5274 2.00000 230 -5.5052 2.00000 231 -5.4853 2.00000 232 -5.4717 2.00000 233 -5.4675 2.00000 234 -5.4146 2.00000 235 -5.4026 2.00000 236 -5.3516 2.00000 237 -5.3277 2.00000 238 -5.3060 2.00000 239 -5.2776 2.00000 240 -5.2565 2.00000 241 -5.2347 2.00000 242 -5.2058 2.00000 243 -5.1902 2.00000 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-75.13330 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.2862865 -13.6998523 -16.7880616 1.2919734 -1.1893223 4.1128151 in kB -12.0458857 -9.0246237 -11.0589469 0.8510730 -0.7834527 2.7092707 external PRESSURE = -10.7098187 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.53049 5.98677 11.86443 0.001344 -0.005518 0.005677 0.29275 6.68496 12.46420 0.001503 0.002046 0.001945 0.38017 7.95986 11.88653 -0.001117 -0.007504 0.004284 12.70340 8.07547 10.85499 0.003280 0.000883 0.001758 1.30357 8.90250 12.32438 0.002399 0.006201 -0.000102 2.11657 8.48635 13.37208 -0.002759 -0.009991 0.005643 2.04164 7.20256 0.46143 -0.002648 0.007623 0.001240 1.13318 6.25124 0.01360 -0.001319 -0.010730 0.008928 2.88837 7.17206 1.68163 -0.001507 -0.004471 0.005778 3.00875 9.31638 0.74596 0.000125 0.006885 -0.005317 3.64482 9.06766 3.11407 -0.013751 -0.009573 -0.006643 4.57494 10.09499 3.25612 -0.002154 -0.004292 -0.004740 4.65569 10.80766 4.45315 0.002408 0.002027 0.005804 3.80108 10.47069 5.50061 0.000622 0.001477 0.003412 2.87447 9.42928 5.36595 -0.002110 0.002649 0.007467 2.79604 8.72802 4.17695 -0.004164 0.001648 0.003911 4.44253 12.27044 7.01909 -0.005899 0.005630 0.001307 5.83036 12.37269 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3.71734 0.000467 0.000203 0.001005 9.68782 8.42804 8.21849 0.003625 -0.003499 0.002389 7.75788 10.64720 2.44941 -0.003383 0.002992 0.000714 6.33649 12.54674 1.72784 -0.002679 0.001373 -0.000342 7.81938 1.43470 5.00729 0.003758 0.001336 0.002080 9.25198 12.99635 5.73664 -0.000070 0.004599 0.003106 3.97887 2.71333 3.03646 0.004216 0.005525 -0.004905 2.80964 3.46098 0.95663 -0.007939 0.005561 0.002700 5.85210 1.53754 12.04944 -0.004400 -0.004510 0.003330 7.03963 0.86150 0.62340 -0.001788 0.002293 0.001914 11.20923 6.62621 10.33625 -0.003873 -0.001983 0.001593 3.73219 2.87590 12.19628 0.004010 -0.005706 0.011025 ----------------------------------------------------------------------------------- total drift: -0.002680 -0.054421 0.011784 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4449619463 eV energy without entropy= -1428.4937971331 energy(sigma->0) = -1428.46124034 d Force = 0.6394880E-04[ 0.288E-04, 0.991E-04] d Energy = 0.6747380E-04-0.352E-05 d Force = 0.8987817E+00[ 0.899E+00, 0.899E+00] d Ewald = 0.8987811E+00 0.523E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1496436E-03 (-0.8652425E-02) number of electron 692.0000073 magnetization augmentation part 29.5171821 magnetization free energy = -0.142844511531E+04 energy without entropy= -0.142849391580E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1559440E-03 (-0.1943330E-03) number of electron 692.0000073 magnetization augmentation part 29.5169001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9238 0.9238 free energy = -0.142844527126E+04 energy without entropy= -0.142849405614E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 3) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.1124843E-04 (-0.4691327E-05) number of electron 692.0000073 magnetization augmentation part 29.5169954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4467 1.0047 1.8887 free energy = -0.142844526001E+04 energy without entropy= -0.142849405277E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 4) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.1402368E-06 (-0.2438610E-05) number of electron 692.0000073 magnetization augmentation part 29.5169954 magnetization free energy = -0.142844525987E+04 energy without entropy= -0.142849403444E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1061 2 -55.1913 3 -55.2113 4 -57.1270 5 -55.0507 6 -55.2574 7 -55.2727 8 -55.1574 9 -57.1962 10 -57.2187 11 -55.3092 12 -54.3901 13 -54.2722 14 -55.8221 15 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4.65576 10.80766 4.45342 0.002553 0.001942 0.001654 3.80108 10.47080 5.50080 -0.001729 -0.000164 0.005536 2.87431 9.42957 5.36623 -0.004333 -0.004201 -0.001401 2.79585 8.72821 4.17713 -0.001914 0.002522 0.001011 4.44268 12.27051 7.01931 -0.006656 -0.000987 0.001370 5.83061 12.37252 7.04919 0.003121 -0.003223 0.002953 6.41128 0.03151 7.62217 0.003886 0.003319 0.008451 5.60039 1.03857 8.14678 0.003998 0.008029 0.002652 4.20778 0.94438 8.07237 -0.000476 -0.006039 0.002965 3.63466 13.29216 7.50450 -0.005041 -0.001448 0.004593 7.14802 2.06162 9.84813 0.002218 -0.001643 0.007684 7.26544 3.43180 10.41720 0.003435 0.005442 0.007695 6.30868 4.24504 9.80163 0.006543 -0.003084 0.005401 5.63046 3.44848 8.75810 0.001853 0.004404 0.003016 6.09933 5.57428 10.15432 0.005766 0.006386 0.002480 6.96694 6.05703 11.12549 0.001325 -0.003393 -0.003035 7.94517 5.25261 11.71535 -0.001046 0.000837 -0.000682 8.11927 3.90880 11.40554 -0.002840 -0.001190 0.002598 8.79386 6.10839 12.57101 0.006702 -0.005262 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8.78556 0.001834 -0.003036 -0.009599 12.08471 0.20604 8.76108 0.001653 -0.004653 0.004834 11.72182 12.89130 7.67338 0.009187 0.007787 0.001771 11.39207 0.30782 10.05737 0.005881 0.003552 -0.001306 0.04690 1.49669 10.19980 -0.014422 -0.013775 0.007282 11.86205 1.47103 12.21582 0.007883 -0.000273 -0.006607 10.51389 1.48297 12.61739 -0.006095 -0.001729 0.002126 10.15487 1.92663 0.41786 -0.018837 -0.000505 0.006178 11.13031 2.38976 1.30236 -0.003253 -0.001265 -0.011394 12.47380 2.35823 0.92316 0.000152 0.003023 0.009500 12.84105 1.89022 13.13596 0.000556 -0.001311 -0.001321 9.74183 3.38255 3.06279 -0.000940 -0.001586 0.005190 8.79641 4.02836 2.25922 -0.003589 0.001475 0.005598 7.73076 4.71146 2.85042 -0.002536 -0.001871 0.002414 7.60082 4.75205 4.23651 -0.002920 -0.001909 0.001053 8.54323 4.09191 5.03788 0.000802 -0.003595 -0.005416 9.60317 3.40575 4.45856 -0.003896 0.002457 0.002262 5.36998 5.37914 5.40522 -0.004359 0.009354 0.001797 5.10034 6.52032 6.35276 -0.005008 0.003157 0.004453 6.21051 7.37353 6.33868 -0.006699 -0.006226 0.001038 7.14759 6.88515 5.30505 -0.012257 -0.003261 0.006899 6.36311 8.45079 7.20782 -0.006129 0.003872 0.004215 5.29834 8.65680 8.07275 -0.001115 -0.002790 -0.005110 4.14298 7.87383 8.03609 -0.001870 0.000186 -0.002782 4.01142 6.77287 7.18745 0.002684 -0.005251 -0.007822 3.14518 8.49779 8.94981 -0.000465 0.000697 -0.002177 5.10496 9.75584 9.04781 -0.010877 -0.000741 0.000050 3.04546 10.78660 10.02176 0.016679 -0.007615 -0.002470 1.68296 10.94469 9.74767 0.001121 0.004588 -0.002216 1.01883 12.11657 10.09819 -0.007009 0.005637 -0.000167 1.72688 13.19393 10.63792 -0.004206 0.002408 -0.005358 3.05528 12.99314 11.02727 -0.002564 0.004734 0.001071 3.70754 11.79298 10.74580 -0.001174 0.006443 0.001993 1.49223 3.64874 10.05434 0.022152 -0.000072 0.003389 0.09333 3.06972 10.20739 0.005416 0.004558 0.001015 12.50123 3.59372 9.21951 -0.022440 -0.001020 -0.001923 12.89887 4.30189 8.13757 0.000594 0.000490 0.000631 0.90414 4.52772 7.85986 0.002284 0.001025 -0.009571 1.85953 4.18831 8.75484 -0.001376 0.006660 -0.005365 11.01348 5.86590 7.92555 -0.000703 -0.000171 0.002868 10.81690 6.99614 7.01430 -0.003546 0.002529 -0.004111 11.46089 6.70894 5.80168 -0.002916 -0.001295 -0.000640 12.24003 5.45956 5.98675 0.002069 -0.000281 -0.007278 11.33947 7.53514 4.68754 -0.002817 0.001813 -0.002137 10.58683 8.68439 4.90446 -0.005113 -0.000412 -0.004748 10.06679 9.01866 6.15673 -0.004992 -0.000279 -0.002756 10.13964 8.18169 7.25729 -0.001748 -0.004449 0.002323 9.29168 10.26690 6.03252 -0.000243 0.000513 -0.006737 10.05326 9.66707 3.92581 -0.000484 -0.001836 0.004135 8.57236 11.69666 4.14925 0.005916 -0.003283 0.006288 7.78019 11.58594 3.00269 0.001299 0.004822 0.003754 6.99034 12.65948 2.59134 -0.000549 -0.000103 0.002807 6.99634 0.37494 3.33966 -0.000911 -0.000824 -0.002745 7.83334 0.49844 4.45373 -0.001257 0.000572 0.003263 8.62248 12.90622 4.85397 0.001903 0.002692 0.001565 5.55300 1.73405 1.94282 0.003788 -0.000672 0.000839 4.36631 2.46446 2.04735 -0.000208 0.004159 0.000262 3.72644 2.87512 0.88089 -0.001643 0.001744 -0.003843 4.25054 2.55108 13.09642 -0.004955 0.001685 0.001299 5.43324 1.81632 13.01664 -0.004460 0.000679 0.003432 6.10416 1.41443 0.69994 0.000174 0.001884 -0.004279 11.99032 6.87969 10.94959 0.005310 -0.000861 0.002172 3.38813 8.49023 1.83965 -0.001963 -0.002611 0.008306 6.16191 2.14909 8.83136 0.002442 -0.000211 0.002950 8.35463 7.44460 12.36603 -0.001678 -0.000840 0.000116 13.32730 13.01656 4.39457 0.004832 0.001687 -0.004401 12.21603 1.05434 10.89960 0.014856 0.005376 -0.010098 6.67797 5.63193 4.89104 -0.000482 0.006421 -0.004389 3.74875 9.66286 9.48748 0.003033 -0.000906 -0.000883 11.97841 5.02689 7.33088 0.008012 -0.009251 0.004527 9.26349 10.57757 4.66958 0.000082 0.001598 0.004279 3.76099 11.09642 6.72184 0.004057 0.001660 -0.003691 12.10545 4.86395 12.10705 0.004685 -0.001439 0.009758 12.45917 8.97998 10.06934 0.006693 0.003527 0.002865 3.08465 6.24321 2.45060 -0.003336 -0.002688 -0.002060 3.31562 10.48987 0.60885 -0.001356 0.000827 -0.010242 12.20147 11.48269 12.63794 0.004667 -0.002603 0.006541 7.72235 1.04498 10.19765 -0.003800 0.000191 0.005207 4.77992 3.82374 7.96259 0.000344 0.004214 -0.004088 9.71208 5.74995 13.29095 -0.008490 0.005141 0.000158 6.44244 8.41835 11.39074 0.012166 0.001950 0.006317 10.88667 2.76297 2.61573 0.004038 0.002747 -0.002122 11.89344 11.28083 5.04926 0.004948 0.004997 0.000905 1.50678 1.27609 4.57822 0.003512 -0.001189 -0.003910 10.28596 13.30967 10.31083 -0.007917 0.000645 -0.003730 2.25523 3.72558 11.02425 -0.014045 0.002347 -0.017556 1.23355 1.01573 10.83514 0.006464 -0.007878 0.003052 4.66814 4.43118 5.12095 -0.003284 -0.011619 -0.011997 8.14000 7.44342 4.85821 0.005237 0.001204 -0.003668 2.00620 8.09887 9.16372 -0.007961 -0.008869 0.001997 5.91834 10.59712 9.38231 -0.004220 0.001913 0.003803 6.17260 1.44905 3.14626 -0.000916 0.003957 -0.001505 10.45566 5.65860 9.00199 0.006243 0.000848 -0.000745 12.98967 4.89453 5.20979 -0.007610 0.002539 0.000759 8.73863 10.88634 6.93824 0.002486 0.000644 0.002924 10.19428 9.68508 2.71807 0.000922 0.002985 -0.005124 1.34475 9.91078 11.91901 -0.000116 0.000823 -0.003329 1.03653 5.26520 0.46963 -0.001138 -0.001419 0.000561 5.21097 10.36685 2.41661 -0.000450 -0.001878 0.003867 5.36198 11.63006 4.54940 0.003389 0.001437 0.002584 2.19626 9.21093 6.19165 -0.003320 0.002507 -0.000376 2.05692 7.93542 4.06123 0.003485 0.008001 -0.003003 6.47490 11.56738 6.70367 -0.003391 -0.002038 0.001383 7.49465 0.08941 7.71223 0.003615 -0.001444 -0.000050 3.58286 1.72579 8.49901 0.013366 -0.002386 -0.000701 2.55766 13.14673 7.49869 0.000183 0.002472 0.001928 5.33955 6.19251 9.67926 0.001770 0.004282 -0.004582 8.89658 3.30140 11.86935 -0.004778 0.002726 0.005865 10.24079 7.70110 0.78185 -0.002211 0.007797 -0.002641 11.98285 9.44113 0.84764 0.003445 -0.000726 0.006110 10.09697 11.48125 11.03298 0.004008 -0.002881 -0.005019 8.36040 9.73214 10.93058 0.005406 0.002243 -0.003392 1.25979 11.84918 0.10723 -0.003542 0.000629 0.000067 1.81792 12.53538 2.42908 0.002064 0.001476 -0.000853 11.01525 13.06759 3.24837 0.006151 0.000928 -0.002887 10.45902 12.28138 0.97458 0.001289 -0.000025 -0.006797 1.47526 1.84076 7.60499 0.002220 0.003292 -0.001370 10.86302 12.21851 7.70694 -0.003300 0.004395 -0.002424 9.74441 1.11175 11.94246 0.006738 0.000614 0.004814 9.10762 1.88927 0.71668 0.006976 -0.003651 0.002776 13.23500 2.67667 1.63722 0.000189 -0.003358 0.002075 0.49454 1.85350 12.87651 0.000377 -0.003693 -0.001412 8.92853 4.06518 1.18159 -0.000896 0.002208 -0.007103 7.01452 5.24938 2.22759 -0.000116 -0.004382 -0.006085 8.45208 4.14124 6.12571 -0.000939 -0.001706 -0.011598 10.35260 2.90018 5.06926 0.000905 0.002014 0.005899 7.23675 9.10187 7.21505 -0.000174 -0.000620 -0.005020 3.11498 6.15709 7.17278 -0.000332 0.000137 -0.002654 1.10543 10.14637 9.28894 0.000087 -0.004331 0.002839 13.35342 12.14368 9.93652 -0.005103 0.002859 -0.001578 3.58715 0.32388 11.54085 -0.003190 -0.002663 -0.000804 4.74678 11.66950 11.03766 -0.000400 -0.001645 0.003823 13.16570 3.36800 11.21738 -0.002745 -0.001566 0.003606 11.44452 3.42528 9.42291 0.003323 0.002560 0.002182 1.17757 5.00317 6.91717 -0.005808 -0.009331 0.006011 2.91130 4.40669 8.57657 0.005396 -0.004840 -0.006017 11.76844 7.28288 3.71735 0.002397 -0.001078 -0.002186 9.68811 8.42776 8.21861 0.001476 -0.001314 0.004521 7.75746 10.64739 2.44946 -0.002927 0.002772 0.000860 6.33646 12.54711 1.72804 -0.003238 0.001059 -0.000649 7.81979 1.43486 5.00755 0.002732 -0.000531 0.000279 9.25195 12.99656 5.73691 -0.002228 0.003844 -0.000649 3.97876 2.71402 3.03634 0.005212 0.004854 -0.004616 2.80943 3.46141 0.95655 -0.002753 0.002120 0.002467 5.85171 1.53727 12.04938 -0.005159 -0.004149 0.004319 7.03938 0.86172 0.62341 0.001499 0.000238 0.001852 11.20902 6.62597 10.33647 -0.002920 -0.002352 0.002035 3.73193 2.87563 12.19629 0.002666 -0.004775 0.010110 ----------------------------------------------------------------------------------- total drift: -0.001888 -0.048323 0.014183 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4452598703 eV energy without entropy= -1428.4940344359 energy(sigma->0) = -1428.46151806 d Force = 0.2841833E-03[ 0.143E-03, 0.425E-03] d Energy = 0.2979240E-03-0.137E-04 d Force = 0.1684763E+01[ 0.168E+01, 0.168E+01] d Ewald = 0.1684763E+01 0.341E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000298 1 .order -0.000284 -0.000425 -0.000143 (g-gl).g = 0.122E-02 g.g = 0.114E-02 gl.gl = 0.131E-02 g(Force) = 0.114E-02 g(Stress)= 0.000E+00 ortho = 0.154E-03 gamma = 0.92964 trial = 0.33074 opt step = 0.49907 (harmonic = 0.49907) maximal distance =0.00153743 next E = -1428.445283 (d E = -0.00032) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1497002E-04 (-0.2267327E-02) number of electron 692.0000073 magnetization augmentation part 29.5168271 magnetization free energy = -0.142844527498E+04 energy without entropy= -0.142849406128E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.4283302E-04 (-0.5231962E-04) number of electron 692.0000073 magnetization augmentation part 29.5166914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9079 0.9079 free energy = -0.142844531781E+04 energy without entropy= -0.142849408816E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 3) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.3077141E-05 (-0.1036744E-05) number of electron 692.0000073 magnetization augmentation part 29.5166914 magnetization free energy = -0.142844531474E+04 energy without entropy= -0.142849409639E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1064 2 -55.1913 3 -55.2111 4 -57.1269 5 -55.0506 6 -55.2574 7 -55.2728 8 -55.1578 9 -57.1965 10 -57.2189 11 -55.3088 12 -54.3899 13 -54.2720 14 -55.8219 15 -54.3266 16 -54.4433 17 -55.6354 18 -54.2152 19 -54.3160 20 -55.3598 21 -54.3735 22 -54.2066 23 -57.3802 24 -55.4905 25 -55.4866 26 -57.4229 27 -55.3889 28 -55.4956 29 -55.4618 30 -55.3090 31 -57.3585 32 -57.4084 33 -55.2778 34 -54.0803 35 -54.0319 36 -55.3888 37 -53.8362 38 -54.1006 39 -55.5338 40 -54.1002 41 -54.2670 42 -55.2151 43 -54.2288 44 -54.0884 45 -57.2678 46 -55.2942 47 -55.3721 48 -57.2575 49 -55.2394 50 -55.4440 51 -55.2166 52 -55.1618 53 -56.9038 54 -57.4543 55 -55.3322 56 -54.1667 57 -54.2531 58 -55.6586 59 -54.1387 60 -54.2327 61 -55.9367 62 -54.3411 63 -54.5169 64 -55.3596 65 -54.6279 66 -54.4693 67 -57.1726 68 -55.3492 69 -55.3529 70 -57.2411 71 -55.1942 72 -55.2954 73 -55.3399 74 -55.2716 75 -57.2798 76 -57.1345 77 -55.2649 78 -54.1297 79 -54.1831 80 -55.7101 81 -54.0957 82 -54.1466 83 -56.4132 84 -54.9848 85 -54.9832 86 -56.0004 87 -55.1462 88 -54.5814 89 -57.8326 90 -55.5621 91 -55.5674 92 -57.6749 93 -55.3728 94 -55.4021 95 -55.3830 96 -55.3646 97 -57.3109 98 -57.2540 99 -55.4071 100 -54.5042 101 -54.3910 102 -55.8223 103 -54.2740 104 -54.4812 105 -55.4209 106 -53.7497 107 -53.8124 108 -53.6089 109 -53.9399 110 -54.0075 111 -70.2315 112 -70.5720 113 -70.8651 114 -70.8304 115 -70.6476 116 -70.5243 117 -70.5501 118 -70.6501 119 -71.1447 120 -70.7590 121 -77.2197 122 -75.8014 123 -75.7714 124 -75.8991 125 -75.9578 126 -76.8177 127 -76.0537 128 -76.1473 129 -76.1014 130 -76.1140 131 -77.2624 132 -76.0487 133 -75.8938 134 -75.4893 135 -75.7186 136 -77.1571 137 -75.8049 138 -75.9787 139 -75.9697 140 -75.8443 141 -77.0927 142 -76.6575 143 -76.3993 144 -76.0285 145 -75.9468 146 -37.9122 147 -38.0650 148 -37.5764 149 -37.5888 150 -37.7101 151 -37.7188 152 -37.4384 153 -37.4698 154 -37.7160 155 -37.6120 156 -38.3669 157 -38.1694 158 -37.2387 159 -37.3721 160 -36.9135 161 -37.2383 162 -37.2881 163 -37.3809 164 -37.5378 165 -37.3997 166 -38.2471 167 -38.0764 168 -37.2065 169 -37.6749 170 -37.3706 171 -37.3958 172 -37.5801 173 -37.6809 174 -37.9923 175 -37.8253 176 -38.1411 177 -38.2287 178 -37.2308 179 -37.6413 180 -37.3326 181 -37.1616 182 -37.8302 183 -38.0681 184 -38.1472 185 -37.7086 186 -38.2917 187 -38.3284 188 -37.6655 189 -37.7066 190 -37.5605 191 -37.7772 192 -36.8414 193 -37.0064 194 -37.2975 195 -37.5410 196 -39.8152 197 -36.7700 E-fermi : -0.3478 XC(G=0): -7.3938 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9478 2.00000 2 -22.6415 2.00000 3 -22.6217 2.00000 4 -22.5880 2.00000 5 -22.5870 2.00000 6 -22.5316 2.00000 7 -22.5251 2.00000 8 -22.4979 2.00000 9 -22.4179 2.00000 10 -22.3994 2.00000 11 -22.3586 2.00000 12 -22.3537 2.00000 13 -22.3104 2.00000 14 -22.2404 2.00000 15 -22.1829 2.00000 16 -22.0597 2.00000 17 -22.0400 2.00000 18 -21.9407 2.00000 19 -21.8825 2.00000 20 -21.8501 2.00000 21 -21.8406 2.00000 22 -21.8174 2.00000 23 -21.7573 2.00000 24 -21.6971 2.00000 25 -21.4509 2.00000 26 -20.2399 2.00000 27 -19.9132 2.00000 28 -19.8478 2.00000 29 -19.8395 2.00000 30 -19.7335 2.00000 31 -19.6955 2.00000 32 -19.6849 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0.005897 -0.012208 12.20168 11.48277 12.63786 0.003369 -0.004096 0.008114 7.72209 1.04485 10.19805 -0.006777 0.002003 0.007339 4.78044 3.82375 7.96244 -0.001808 0.007436 -0.009614 9.71190 5.75009 13.29127 -0.020179 0.009024 -0.006879 6.44245 8.41855 11.39065 0.017860 -0.005036 0.007145 10.88680 2.76301 2.61573 0.002805 0.003318 -0.003280 11.89365 11.28076 5.04920 0.007727 0.007784 0.001186 1.50699 1.27600 4.57833 0.002033 -0.004030 -0.001659 10.28585 13.30981 10.31071 -0.009796 0.000667 -0.004123 2.25530 3.72567 11.02410 -0.019322 0.001913 -0.022985 1.23358 1.01577 10.83512 0.006918 -0.009283 0.002059 4.66787 4.43130 5.12072 -0.011567 -0.020623 -0.016209 8.13954 7.44332 4.85798 0.009668 0.005857 -0.007108 2.00637 8.09878 9.16388 -0.017342 -0.013336 0.004405 5.91813 10.59708 9.38234 0.000681 0.007836 0.006130 6.17268 1.44924 3.14624 -0.001608 0.005900 -0.000806 10.45550 5.65814 9.00187 0.006909 0.002394 -0.006036 12.98945 4.89423 5.20966 -0.015742 0.007870 0.007002 8.73888 10.88631 6.93827 0.000833 0.003370 0.008979 10.19437 9.68514 2.71814 0.001682 0.004054 -0.012379 1.34472 9.91061 11.91895 0.000581 0.003470 -0.003824 1.03649 5.26506 0.46972 -0.000979 -0.002077 0.001300 5.21122 10.36690 2.41678 -0.001997 -0.002726 0.004768 5.36198 11.63013 4.54965 0.003079 0.000328 0.001963 2.19601 9.21107 6.19165 -0.002615 0.003151 -0.000077 2.05684 7.93547 4.06115 0.003712 0.009098 -0.001841 6.47498 11.56728 6.70372 -0.003528 -0.001581 0.001881 7.49480 0.08940 7.71234 0.001697 -0.001202 0.000113 3.58299 1.72591 8.49916 0.012478 -0.002029 -0.000401 2.55767 13.14675 7.49882 0.000109 0.001916 0.001969 5.33967 6.19254 9.67910 0.002434 0.003448 -0.004735 8.89647 3.30140 11.86963 -0.006018 0.004195 0.005442 10.24092 7.70137 0.78204 -0.002930 0.007669 -0.003338 11.98285 9.44127 0.84752 0.004450 -0.000863 0.007050 10.09709 11.48110 11.03259 0.004842 -0.002097 -0.005341 8.36060 9.73207 10.93036 0.005716 0.002627 -0.003283 1.26022 11.84921 0.10719 -0.006337 0.001338 0.001433 1.81817 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-0.001167 0.002913 13.16586 3.36805 11.21746 -0.002782 -0.002663 0.002695 11.44464 3.42526 9.42301 0.002297 0.003024 0.002221 1.17755 5.00296 6.91686 -0.006441 -0.009997 0.006619 2.91133 4.40664 8.57626 0.005397 -0.005263 -0.004493 11.76841 7.28283 3.71736 0.003328 -0.001663 -0.003721 9.68825 8.42761 8.21868 0.000465 -0.000205 0.005541 7.75724 10.64749 2.44949 -0.002771 0.002539 0.000915 6.33644 12.54730 1.72815 -0.003572 0.000953 -0.000772 7.81999 1.43495 5.00769 0.002244 -0.001596 -0.000728 9.25194 12.99667 5.73705 -0.003359 0.003522 -0.002549 3.97870 2.71437 3.03629 0.005784 0.004698 -0.004535 2.80933 3.46163 0.95650 -0.000012 0.000419 0.002326 5.85152 1.53714 12.04935 -0.005628 -0.004044 0.004699 7.03925 0.86184 0.62341 0.003274 -0.000835 0.001835 11.20891 6.62585 10.33658 -0.002388 -0.002552 0.002344 3.73180 2.87549 12.19630 0.001939 -0.004387 0.009741 ----------------------------------------------------------------------------------- total drift: -0.001872 -0.051579 0.015450 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4453147365 eV energy without entropy= -1428.4940963907 energy(sigma->0) = -1428.46157529 d Force = 0.5061027E-04[ 0.283E-04, 0.730E-04] d Energy = 0.5486613E-04-0.426E-05 d Force = 0.8574323E+00[ 0.857E+00, 0.857E+00] d Ewald = 0.8574313E+00 0.954E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1208095E-03 (-0.9310002E-02) number of electron 692.0000074 magnetization augmentation part 29.5164335 magnetization free energy = -0.142844543862E+04 energy without entropy= -0.142849424951E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1665847E-03 (-0.2089645E-03) number of electron 692.0000074 magnetization augmentation part 29.5162191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9093 0.9093 free energy = -0.142844560521E+04 energy without entropy= -0.142849438877E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 3) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.1270970E-04 (-0.4967019E-05) number of electron 692.0000074 magnetization augmentation part 29.5162999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4531 0.9999 1.9064 free energy = -0.142844559250E+04 energy without entropy= -0.142849439309E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 4) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.9643554E-07 (-0.2975716E-05) number of electron 692.0000074 magnetization augmentation part 29.5162999 magnetization free energy = -0.142844559240E+04 energy without entropy= -0.142849437215E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1068 2 -55.1918 3 -55.2116 4 -57.1278 5 -55.0512 6 -55.2578 7 -55.2730 8 -55.1579 9 -57.1960 10 -57.2194 11 -55.3096 12 -54.3906 13 -54.2724 14 -55.8223 15 -54.3268 16 -54.4435 17 -55.6361 18 -54.2159 19 -54.3164 20 -55.3602 21 -54.3740 22 -54.2073 23 -57.3799 24 -55.4900 25 -55.4863 26 -57.4227 27 -55.3887 28 -55.4951 29 -55.4616 30 -55.3086 31 -57.3586 32 -57.4080 33 -55.2783 34 -54.0806 35 -54.0324 36 -55.3899 37 -53.8368 38 -54.1008 39 -55.5351 40 -54.1006 41 -54.2672 42 -55.2156 43 -54.2297 44 -54.0896 45 -57.2680 46 -55.2941 47 -55.3720 48 -57.2574 49 -55.2388 50 -55.4437 51 -55.2167 52 -55.1619 53 -56.9046 54 -57.4539 55 -55.3332 56 -54.1677 57 -54.2539 58 -55.6591 59 -54.1394 60 -54.2335 61 -55.9365 62 -54.3411 63 -54.5166 64 -55.3600 65 -54.6278 66 -54.4693 67 -57.1718 68 -55.3493 69 -55.3536 70 -57.2408 71 -55.1950 72 -55.2958 73 -55.3404 74 -55.2715 75 -57.2799 76 -57.1346 77 -55.2655 78 -54.1304 79 -54.1834 80 -55.7104 81 -54.0958 82 -54.1469 83 -56.4134 84 -54.9837 85 -54.9816 86 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-185.42034 2237.19596 1111.98427 Hartree 5951.67761 9603.99402 6485.58939 -315.68588 1138.89840 207.49687 E(xc) -2773.03973 -2774.71166 -2772.45958 1.03832 5.75483 4.85510 Local -10701.79910-18370.40332-12176.14925 528.89081 -3305.67697 -1240.30839 n-local -1260.01629 -1259.20357 -1258.42301 -8.14745 -0.03822 -5.06933 augment 137.03124 139.31723 140.78413 -0.38853 2.31986 0.23281 Kinetic 11614.31875 11705.84995 11663.97227 -18.98244 -79.73652 -75.15168 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5045658 -13.8497963 -16.9689174 1.3044760 -1.2826514 4.0396577 in kB -12.1896747 -9.1233976 -11.1780836 0.8593089 -0.8449322 2.6610791 external PRESSURE = -10.8303853 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal 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0.001387 13.35331 12.14437 9.93657 -0.004134 0.000762 -0.001771 3.58779 0.32371 11.54095 -0.005625 -0.000572 -0.000284 4.74678 11.66882 11.03821 -0.007990 0.001043 0.001854 13.16612 3.36810 11.21763 -0.001434 -0.004067 -0.000200 11.44488 3.42527 9.42323 -0.012096 0.001742 0.004311 1.17741 5.00243 6.91638 -0.004838 -0.007306 0.001095 2.91147 4.40647 8.57563 0.001168 -0.005700 -0.002898 11.76842 7.28273 3.71731 0.003701 -0.001815 -0.004119 9.68853 8.42734 8.21887 -0.000554 0.001031 0.005523 7.75681 10.64770 2.44955 -0.001902 0.004307 0.002570 6.33636 12.54766 1.72832 -0.002790 0.000348 0.000440 7.82040 1.43507 5.00792 0.000937 -0.000652 -0.000953 9.25186 12.99692 5.73726 -0.003002 0.003240 -0.002663 3.97868 2.71508 3.03611 0.005379 0.004995 -0.001322 2.80914 3.46203 0.95646 0.002832 -0.001443 0.002083 5.85108 1.53683 12.04937 -0.006414 -0.003493 0.005652 7.03908 0.86203 0.62345 0.003518 -0.001080 0.000979 11.20869 6.62559 10.33682 0.001255 -0.001806 0.004604 3.73159 2.87516 12.19645 -0.002309 -0.001660 0.003017 ----------------------------------------------------------------------------------- total drift: 0.003334 -0.050828 0.020666 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4455924016 eV energy without entropy= -1428.4943721545 energy(sigma->0) = -1428.46185232 d Force = 0.2611221E-03[ 0.114E-03, 0.408E-03] d Energy = 0.2776652E-03-0.165E-04 d Force = 0.1655927E+01[ 0.166E+01, 0.166E+01] d Ewald = 0.1655927E+01-0.141E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000278 1 .order -0.000261 -0.000408 -0.000114 (g-gl).g = 0.111E-02 g.g = 0.114E-02 gl.gl = 0.114E-02 g(Force) = 0.114E-02 g(Stress)= 0.000E+00 ortho = 0.168E-03 gamma = 0.97338 trial = 0.31303 opt step = 0.43474 (harmonic = 0.43474) maximal distance =0.00126571 next E = -1428.445598 (d E = -0.00028) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1536081E-04 (-0.1429007E-02) number of electron 692.0000074 magnetization augmentation part 29.5161853 magnetization free energy = -0.142844560786E+04 energy without entropy= -0.142849442050E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2694921E-04 (-0.3330094E-04) number of electron 692.0000074 magnetization augmentation part 29.5161109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8910 0.8910 free energy = -0.142844563481E+04 energy without entropy= -0.142849441861E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) : 0.2029046E-05 (-0.6686595E-06) number of electron 692.0000074 magnetization augmentation part 29.5161109 magnetization free energy = -0.142844563278E+04 energy without entropy= -0.142849443074E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1071 2 -55.1921 3 -55.2117 4 -57.1274 5 -55.0513 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9.93658 -0.004039 0.000300 -0.001823 3.58794 0.32366 11.54097 -0.006011 0.000231 0.000057 4.74677 11.66864 11.03836 -0.009563 0.001862 0.001632 13.16622 3.36811 11.21769 -0.000854 -0.004616 -0.001268 11.44497 3.42527 9.42332 -0.017736 0.001328 0.005204 1.17735 5.00222 6.91619 -0.004127 -0.006453 -0.001127 2.91152 4.40641 8.57539 -0.000279 -0.005926 -0.002422 11.76843 7.28269 3.71729 0.003860 -0.001818 -0.004199 9.68863 8.42724 8.21895 -0.000837 0.001500 0.005524 7.75665 10.64778 2.44957 -0.001561 0.004883 0.003202 6.33633 12.54779 1.72839 -0.002412 0.000204 0.001017 7.82056 1.43512 5.00801 0.000524 -0.000385 -0.001062 9.25183 12.99702 5.73734 -0.002852 0.003176 -0.002689 3.97867 2.71535 3.03605 0.005305 0.005327 -0.000085 2.80907 3.46218 0.95644 0.004060 -0.002082 0.001969 5.85091 1.53671 12.04938 -0.006769 -0.003337 0.005995 7.03901 0.86210 0.62346 0.003649 -0.001151 0.000694 11.20860 6.62548 10.33692 0.002647 -0.001510 0.005521 3.73151 2.87504 12.19651 -0.003819 -0.000751 0.000741 ----------------------------------------------------------------------------------- total drift: -0.006589 -0.056868 0.016803 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4456327790 eV energy without entropy= -1428.4944307384 energy(sigma->0) = -1428.46189877 d Force = 0.3410091E-04[ 0.238E-04, 0.444E-04] d Energy = 0.4037740E-04-0.628E-05 d Force = 0.6438278E+00[ 0.644E+00, 0.644E+00] d Ewald = 0.6438287E+00-0.937E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1289665E-03 (-0.5618649E-02) number of electron 692.0000074 magnetization augmentation part 29.5158949 magnetization free energy = -0.142844550584E+04 energy without entropy= -0.142849432057E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.9972703E-04 (-0.1256305E-03) number of electron 692.0000074 magnetization augmentation part 29.5157340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9143 0.9143 free energy = -0.142844560557E+04 energy without entropy= -0.142849440346E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 3) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.7759358E-05 (-0.2777477E-05) number of electron 692.0000074 magnetization augmentation part 29.5157340 magnetization free energy = -0.142844559781E+04 energy without entropy= -0.142849440572E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1075 2 -55.1926 3 -55.2120 4 -57.1275 5 -55.0516 6 -55.2586 7 -55.2738 8 -55.1590 9 -57.1960 10 -57.2193 11 -55.3096 12 -54.3905 13 -54.2720 14 -55.8224 15 -54.3269 16 -54.4432 17 -55.6362 18 -54.2160 19 -54.3164 20 -55.3597 21 -54.3738 22 -54.2074 23 -57.3800 24 -55.4903 25 -55.4866 26 -57.4219 27 -55.3888 28 -55.4950 29 -55.4615 30 -55.3086 31 -57.3592 32 -57.4087 33 -55.2782 34 -54.0805 35 -54.0321 36 -55.3901 37 -53.8374 38 -54.1010 39 -55.5354 40 -54.1015 41 -54.2677 42 -55.2150 43 -54.2295 44 -54.0893 45 -57.2679 46 -55.2939 47 -55.3722 48 -57.2577 49 -55.2390 50 -55.4437 51 -55.2167 52 -55.1616 53 -56.9042 54 -57.4534 55 -55.3331 56 -54.1685 57 -54.2544 58 -55.6590 59 -54.1397 60 -54.2334 61 -55.9359 62 -54.3409 63 -54.5164 64 -55.3603 65 -54.6274 66 -54.4690 67 -57.1712 68 -55.3504 69 -55.3544 70 -57.2392 71 -55.1954 72 -55.2962 73 -55.3411 74 -55.2724 75 -57.2799 76 -57.1343 77 -55.2656 78 -54.1307 79 -54.1833 80 -55.7104 81 -54.0957 82 -54.1469 83 -56.4147 84 -54.9816 85 -54.9796 86 -55.9987 87 -55.1451 88 -54.5813 89 -57.8318 90 -55.5629 91 -55.5677 92 -57.6746 93 -55.3732 94 -55.4027 95 -55.3840 96 -55.3650 97 -57.3103 98 -57.2541 99 -55.4076 100 -54.5046 101 -54.3907 102 -55.8222 103 -54.2736 104 -54.4807 105 -55.4205 106 -53.7490 107 -53.8124 108 -53.6083 109 -53.9395 110 -54.0070 111 -70.2327 112 -70.5740 113 -70.8641 114 -70.8256 115 -70.6451 116 -70.5276 117 -70.5518 118 -70.6547 119 -71.1395 120 -70.7613 121 -77.2212 122 -75.8028 123 -75.7711 124 -75.8972 125 -75.9575 126 -76.8201 127 -76.0541 128 -76.1460 129 -76.1051 130 -76.1172 131 -77.2592 132 -76.0501 133 -75.8962 134 -75.4881 135 -75.7248 136 -77.1576 137 -75.8001 138 -75.9727 139 -75.9677 140 -75.8417 141 -77.0923 142 -76.6583 143 -76.4015 144 -76.0261 145 -75.9454 146 -37.9112 147 -38.0669 148 -37.5757 149 -37.5881 150 -37.7103 151 -37.7190 152 -37.4394 153 -37.4695 154 -37.7176 155 -37.6141 156 -38.3666 157 -38.1699 158 -37.2395 159 -37.3700 160 -36.9150 161 -37.2401 162 -37.2944 163 -37.3823 164 -37.5365 165 -37.4009 166 -38.2486 167 -38.0700 168 -37.2081 169 -37.6816 170 -37.3742 171 -37.3953 172 -37.5753 173 -37.6798 174 -37.9925 175 -37.8223 176 -38.1416 177 -38.2296 178 -37.2301 179 -37.6425 180 -37.3345 181 -37.1584 182 -37.8263 183 -38.0759 184 -38.1519 185 -37.7061 186 -38.2924 187 -38.3300 188 -37.6635 189 -37.7052 190 -37.5605 191 -37.7766 192 -36.8421 193 -37.0052 194 -37.2963 195 -37.5406 196 -39.8147 197 -36.7749 E-fermi : -0.3473 XC(G=0): -7.3940 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9501 2.00000 2 -22.6423 2.00000 3 -22.6241 2.00000 4 -22.5866 2.00000 5 -22.5818 2.00000 6 -22.5384 2.00000 7 -22.5242 2.00000 8 -22.4963 2.00000 9 -22.4241 2.00000 10 -22.4006 2.00000 11 -22.3524 2.00000 12 -22.3494 2.00000 13 -22.3077 2.00000 14 -22.2429 2.00000 15 -22.1829 2.00000 16 -22.0600 2.00000 17 -22.0504 2.00000 18 -21.9355 2.00000 19 -21.8876 2.00000 20 -21.8462 2.00000 21 -21.8352 2.00000 22 -21.8045 2.00000 23 -21.7515 2.00000 24 -21.6964 2.00000 25 -21.4706 2.00000 26 -20.2363 2.00000 27 -19.9122 2.00000 28 -19.8459 2.00000 29 -19.8393 2.00000 30 -19.7340 2.00000 31 -19.6963 2.00000 32 -19.6856 2.00000 33 -19.6557 2.00000 34 -19.6135 2.00000 35 -19.3387 2.00000 36 -18.1276 2.00000 37 -18.0607 2.00000 38 -17.9325 2.00000 39 -17.8956 2.00000 40 -17.7044 2.00000 41 -17.2428 2.00000 42 -17.0881 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.53027 5.98584 11.86532 0.006313 -0.000092 0.005606 0.29272 6.68427 12.46513 -0.005162 -0.006520 0.001960 0.38006 7.95908 11.88727 -0.001751 -0.007016 0.001952 12.70326 8.07459 10.85557 0.002248 0.005371 -0.003354 1.30381 8.90178 12.32449 -0.005512 -0.005600 -0.003250 2.11662 8.48522 13.37214 -0.005370 0.000488 -0.001479 2.04140 7.20200 0.46192 -0.006722 -0.007317 0.003022 1.13307 6.25019 0.01469 -0.006745 0.003809 -0.004718 2.88790 7.17181 1.68201 -0.000562 -0.011840 0.008969 3.00896 9.31521 0.74514 0.008919 0.011324 0.003980 3.64406 9.06755 3.11403 0.010223 0.016309 0.012057 4.57505 10.09492 3.25642 -0.006827 -0.002126 0.010806 4.65601 10.80773 4.45407 -0.006263 -0.008904 -0.006000 3.80099 10.47103 5.50151 -0.001356 -0.007431 -0.007169 2.87370 9.43007 5.36674 -0.001875 -0.001751 -0.006176 2.79533 8.72878 4.17758 -0.000378 0.000725 -0.011223 4.44283 12.27055 7.01993 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0.020205 -0.008588 0.020672 6.44310 8.41918 11.39055 -0.011249 0.028942 -0.003732 10.88737 2.76328 2.61561 -0.009091 0.005688 -0.006923 11.89475 11.28072 5.04903 -0.004851 -0.010500 -0.004212 1.50787 1.27552 4.57868 0.017524 0.012626 -0.008070 10.28511 13.31039 10.31011 0.027517 0.017831 -0.010476 2.25492 3.72610 11.02276 0.038291 0.006352 0.045676 1.23395 1.01561 10.83511 -0.003105 -0.004570 -0.002537 4.66643 4.43112 5.11931 0.018754 0.023237 0.000714 8.13807 7.44310 4.85686 -0.023843 -0.006890 0.016385 2.00647 8.09803 9.16466 0.006476 -0.004029 -0.002730 5.91735 10.59717 9.38267 -0.010369 -0.004484 -0.000376 6.17294 1.45018 3.14613 0.001800 0.001904 0.002109 10.45510 5.65644 9.00120 -0.003676 0.008903 0.011454 12.98808 4.89333 5.20936 0.008545 -0.004415 -0.019432 8.73986 10.88633 6.93870 0.005794 -0.004042 0.001460 10.19481 9.68548 2.71802 -0.004707 0.005483 0.019253 1.34464 9.91005 11.91856 0.002101 -0.000888 -0.000904 1.03630 5.26444 0.47012 -0.000441 -0.002451 0.003110 5.21214 10.36700 2.41758 -0.005632 -0.005687 0.002882 5.36204 11.63040 4.55068 0.002450 -0.003584 -0.001218 2.19491 9.21172 6.19166 -0.000834 0.003077 -0.000034 2.05664 7.93599 4.06078 -0.000701 0.007202 0.002068 6.47518 11.56682 6.70399 -0.002259 -0.000742 0.003183 7.49544 0.08933 7.71280 -0.001399 -0.000076 0.001310 3.58388 1.72631 8.49970 0.005745 0.000128 0.001102 2.55773 13.14687 7.49942 -0.004312 0.000386 0.002540 5.34024 6.19280 9.67831 0.005824 0.000140 -0.003799 8.89582 3.30153 11.87091 -0.005058 0.004789 0.006629 10.24133 7.70268 0.78270 -0.005711 0.005004 -0.003952 11.98301 9.44181 0.84729 0.000268 -0.000865 0.002816 10.09769 11.48044 11.03090 0.007044 0.001526 -0.006822 8.36157 9.73191 10.92940 0.003105 0.003804 -0.005712 1.26168 11.84938 0.10708 0.002312 -0.002969 -0.011280 1.81912 12.53556 2.42985 0.002821 0.000657 -0.005906 11.01615 13.06776 3.24833 0.008865 0.000884 -0.005516 10.45996 12.28189 0.97345 0.001882 0.000742 -0.005735 1.47537 1.84126 7.60498 0.005665 0.003750 -0.002595 10.86237 12.21884 7.70614 0.015112 0.020672 -0.001740 9.74360 1.11100 11.94258 0.006589 -0.000309 0.001718 9.10757 1.88847 0.71789 -0.004429 -0.003976 0.004579 13.23621 2.67553 1.63684 -0.000685 -0.000677 0.009522 0.49430 1.85245 12.87502 -0.002610 -0.001540 0.004825 8.92846 4.06529 1.18096 -0.003846 0.003061 0.009717 7.01473 5.24869 2.22616 -0.003994 -0.002816 -0.000188 8.45185 4.14109 6.12516 -0.000930 -0.002401 -0.007113 10.35236 2.90089 5.06990 -0.003221 0.005744 -0.002134 7.23621 9.10157 7.21463 0.000348 -0.002288 -0.008192 3.11393 6.15725 7.17226 -0.001160 0.001902 -0.000845 1.10457 10.14599 9.28970 0.002580 -0.002847 0.001038 13.35320 12.14489 9.93659 -0.003926 -0.000729 -0.001979 3.58825 0.32356 11.54101 -0.006905 0.001853 0.000671 4.74675 11.66830 11.03865 -0.012826 0.003540 0.000942 13.16642 3.36815 11.21783 0.000188 -0.005727 -0.003528 11.44516 3.42528 9.42348 -0.028922 0.000388 0.006848 1.17725 5.00181 6.91582 -0.002840 -0.004537 -0.005486 2.91163 4.40628 8.57490 -0.003476 -0.006364 -0.001276 11.76843 7.28261 3.71725 0.004132 -0.001890 -0.004446 9.68885 8.42703 8.21910 -0.001554 0.002436 0.005484 7.75631 10.64794 2.44962 -0.000890 0.006111 0.004440 6.33626 12.54807 1.72852 -0.001863 -0.000218 0.001912 7.82087 1.43522 5.00818 -0.000429 0.000245 -0.001270 9.25176 12.99722 5.73750 -0.002533 0.003004 -0.002761 3.97866 2.71590 3.03591 0.005108 0.005628 0.002310 2.80892 3.46249 0.95640 0.006356 -0.003489 0.001731 5.85057 1.53647 12.04939 -0.007424 -0.002982 0.006673 7.03887 0.86225 0.62349 0.003928 -0.001387 0.000048 11.20842 6.62528 10.33710 0.005476 -0.000861 0.007295 3.73134 2.87479 12.19663 -0.007065 0.001250 -0.004282 ----------------------------------------------------------------------------------- total drift: -0.009344 -0.057322 0.021541 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4455978093 eV energy without entropy= -1428.4944057192 energy(sigma->0) = -1428.46186711 d Force =-0.2783673E-04[-0.103E-03, 0.476E-04] d Energy =-0.3496975E-04 0.713E-05 d Force = 0.1287572E+01[ 0.129E+01, 0.129E+01] d Ewald = 0.1287573E+01-0.692E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1823180E-04 (-0.2714813E-02) number of electron 692.0000074 magnetization augmentation part 29.5160185 magnetization free energy = -0.142844558734E+04 energy without entropy= -0.142849436025E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.5628858E-04 (-0.6701396E-04) number of electron 692.0000074 magnetization augmentation part 29.5161026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8014 0.8014 free energy = -0.142844564363E+04 energy without entropy= -0.142849444705E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 3) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.4675894E-05 (-0.1224085E-05) number of electron 692.0000074 magnetization augmentation part 29.5161026 magnetization free energy = -0.142844563895E+04 energy without entropy= -0.142849442376E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1074 2 -55.1923 3 -55.2121 4 -57.1283 5 -55.0517 6 -55.2583 7 -55.2734 8 -55.1584 9 -57.1960 10 -57.2197 11 -55.3100 12 -54.3911 13 -54.2726 14 -55.8227 15 -54.3271 16 -54.4437 17 -55.6365 18 -54.2163 19 -54.3166 20 -55.3603 21 -54.3742 22 -54.2076 23 -57.3797 24 -55.4899 25 -55.4863 26 -57.4225 27 -55.3888 28 -55.4951 29 -55.4616 30 -55.3084 31 -57.3589 32 -57.4082 33 -55.2784 34 -54.0808 35 -54.0324 36 -55.3901 37 -53.8371 38 -54.1010 39 -55.5353 40 -54.1008 41 -54.2673 42 -55.2154 43 -54.2299 44 -54.0898 45 -57.2680 46 -55.2940 47 -55.3720 48 -57.2574 49 -55.2387 50 -55.4436 51 -55.2167 52 -55.1619 53 -56.9047 54 -57.4537 55 -55.3335 56 -54.1682 57 -54.2543 58 -55.6593 59 -54.1398 60 -54.2337 61 -55.9363 62 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142 -76.6579 143 -76.4007 144 -76.0271 145 -75.9460 146 -37.9125 147 -38.0655 148 -37.5763 149 -37.5881 150 -37.7097 151 -37.7191 152 -37.4389 153 -37.4689 154 -37.7171 155 -37.6139 156 -38.3668 157 -38.1696 158 -37.2403 159 -37.3710 160 -36.9137 161 -37.2398 162 -37.2909 163 -37.3803 164 -37.5380 165 -37.4018 166 -38.2477 167 -38.0721 168 -37.2068 169 -37.6794 170 -37.3734 171 -37.3957 172 -37.5763 173 -37.6795 174 -37.9928 175 -37.8234 176 -38.1425 177 -38.2284 178 -37.2300 179 -37.6421 180 -37.3338 181 -37.1592 182 -37.8271 183 -38.0729 184 -38.1496 185 -37.7062 186 -38.2920 187 -38.3299 188 -37.6650 189 -37.7063 190 -37.5597 191 -37.7763 192 -36.8412 193 -37.0047 194 -37.2971 195 -37.5416 196 -39.8154 197 -36.7733 E-fermi : -0.3475 XC(G=0): -7.3939 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9492 2.00000 2 -22.6422 2.00000 3 -22.6237 2.00000 4 -22.5867 2.00000 5 -22.5832 2.00000 6 -22.5366 2.00000 7 -22.5242 2.00000 8 -22.4969 2.00000 9 -22.4222 2.00000 10 -22.4003 2.00000 11 -22.3536 2.00000 12 -22.3510 2.00000 13 -22.3084 2.00000 14 -22.2423 2.00000 15 -22.1832 2.00000 16 -22.0598 2.00000 17 -22.0477 2.00000 18 -21.9370 2.00000 19 -21.8862 2.00000 20 -21.8473 2.00000 21 -21.8366 2.00000 22 -21.8076 2.00000 23 -21.7531 2.00000 24 -21.6970 2.00000 25 -21.4654 2.00000 26 -20.2370 2.00000 27 -19.9125 2.00000 28 -19.8464 2.00000 29 -19.8395 2.00000 30 -19.7340 2.00000 31 -19.6962 2.00000 32 -19.6856 2.00000 33 -19.6561 2.00000 34 -19.6134 2.00000 35 -19.3392 2.00000 36 -18.1275 2.00000 37 -18.0604 2.00000 38 -17.9323 2.00000 39 -17.8949 2.00000 40 -17.7042 2.00000 41 -17.2435 2.00000 42 -17.0885 2.00000 43 -17.0716 2.00000 44 -16.9343 2.00000 45 -16.8579 2.00000 46 -16.8009 2.00000 47 -16.7218 2.00000 48 -16.6445 2.00000 49 -16.5469 2.00000 50 -16.3598 2.00000 51 -15.9806 2.00000 52 -15.9100 2.00000 53 -15.8170 2.00000 54 -15.7086 2.00000 55 -15.5762 2.00000 56 -15.3213 2.00000 57 -15.2396 2.00000 58 -15.2096 2.00000 59 -15.0327 2.00000 60 -14.9611 2.00000 61 -14.9453 2.00000 62 -14.7378 2.00000 63 -14.7074 2.00000 64 -14.6763 2.00000 65 -14.3782 2.00000 66 -14.2965 2.00000 67 -14.2471 2.00000 68 -14.1765 2.00000 69 -14.1513 2.00000 70 -14.1307 2.00000 71 -14.0416 2.00000 72 -13.9881 2.00000 73 -13.9432 2.00000 74 -13.9280 2.00000 75 -13.8808 2.00000 76 -13.8219 2.00000 77 -13.6651 2.00000 78 -13.6001 2.00000 79 -13.4442 2.00000 80 -13.3371 2.00000 81 -12.9976 2.00000 82 -12.8737 2.00000 83 -12.8458 2.00000 84 -12.7433 2.00000 85 -12.6134 2.00000 86 -12.5211 2.00000 87 -12.5086 2.00000 88 -12.4602 2.00000 89 -12.4000 2.00000 90 -12.2399 2.00000 91 -12.1289 2.00000 92 -11.9603 2.00000 93 -11.9246 2.00000 94 -11.6979 2.00000 95 -11.6624 2.00000 96 -11.5721 2.00000 97 -11.4202 2.00000 98 -11.4033 2.00000 99 -11.2774 2.00000 100 -11.1662 2.00000 101 -11.1266 2.00000 102 -11.0241 2.00000 103 -10.9994 2.00000 104 -10.9520 2.00000 105 -10.9301 2.00000 106 -10.8530 2.00000 107 -10.7910 2.00000 108 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3892.61290 35.75359 -3004.29569 -185.27601 2237.00457 1112.41167 Hartree 5950.90663 9603.42293 6485.91321 -315.64504 1138.87511 207.87437 E(xc) -2773.03162 -2774.70238 -2772.44761 1.03906 5.75411 4.85505 Local -10699.95032-18369.13379-12177.21932 528.69564 -3305.48936 -1241.10106 n-local -1260.00204 -1259.18898 -1258.42130 -8.14598 -0.03841 -5.07000 augment 137.03244 139.31815 140.78397 -0.38817 2.32050 0.23191 Kinetic 11614.27780 11705.81322 11663.88218 -18.99750 -79.73080 -75.15988 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5624621 -13.8997247 -16.9870072 1.2820062 -1.3042684 4.0420490 in kB -12.2278132 -9.1562874 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.7892538E-04 (-0.5944819E-02) number of electron 692.0000074 magnetization augmentation part 29.5158808 magnetization free energy = -0.142844572255E+04 energy without entropy= -0.142849452491E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 2) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.1151669E-03 (-0.1373202E-03) number of electron 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-0.005329 -0.007362 0.61168 1.17940 7.63609 -0.001709 -0.004304 -0.008503 13.24754 0.97240 8.78499 -0.005474 -0.010045 0.012037 12.08495 0.20639 8.76070 -0.006703 -0.003806 -0.000135 11.72161 12.89220 7.67276 -0.004849 -0.007509 0.002946 11.39186 0.30841 10.05688 -0.000961 -0.003182 -0.004891 0.04697 1.49626 10.19960 -0.001206 0.010060 0.004682 11.86193 1.47081 12.21554 -0.007589 0.002184 -0.001771 10.51315 1.48234 12.61731 0.010120 0.000700 0.008608 10.15420 1.92583 0.41821 0.014947 0.000492 -0.005957 11.13058 2.38931 1.30191 -0.006454 0.001154 0.006968 12.47435 2.35745 0.92353 -0.004032 -0.003440 -0.016533 12.84099 1.88973 13.13572 0.000563 -0.003187 0.000239 9.74181 3.38240 3.06250 0.002620 0.002400 0.001398 8.79609 4.02844 2.25902 0.007187 -0.009607 -0.003562 7.73003 4.71091 2.85018 0.000587 -0.003408 -0.003546 7.59958 4.75117 4.23632 -0.004842 0.009923 -0.005863 8.54268 4.09148 5.03739 -0.010374 0.005227 -0.005319 9.60303 3.40604 4.45827 0.001274 -0.004935 0.004318 5.36847 5.37909 5.40435 -0.017920 -0.008552 -0.010660 5.09851 6.52034 6.35201 0.003056 -0.005758 -0.005629 6.20852 7.37341 6.33816 0.010556 0.005451 0.000551 7.14544 6.88499 5.30481 0.013228 0.001280 -0.018493 6.36225 8.45078 7.20725 -0.002642 -0.001808 -0.002159 5.29810 8.65674 8.07253 -0.016412 0.004211 0.004491 4.14289 7.87378 8.03576 -0.018511 -0.003317 -0.000085 4.01032 6.77288 7.18681 -0.007714 0.004353 0.006822 3.14524 8.49751 8.95005 -0.014787 -0.009949 0.001834 5.10389 9.75578 9.04802 0.013153 -0.000342 -0.002987 3.04540 10.78634 10.02204 -0.004257 0.006674 0.001003 1.68261 10.94471 9.74739 0.006561 0.003128 0.005975 1.01860 12.11682 10.09805 0.002743 0.004116 -0.002804 1.72716 13.19409 10.63743 0.002895 -0.000661 0.003201 3.05550 12.99342 11.02750 -0.001730 -0.009113 -0.006036 3.70741 11.79292 10.74634 0.003401 -0.005797 -0.000390 1.49252 3.64889 10.05353 -0.007742 0.000678 -0.023528 0.09365 3.06973 10.20749 -0.002785 0.005782 -0.004385 12.50081 3.59400 9.21989 0.020117 -0.002149 -0.004946 12.89882 4.30142 8.13745 -0.001274 0.000302 -0.002025 0.90423 4.52700 7.85855 -0.009438 -0.004978 0.009324 1.85957 4.18864 8.75388 0.008607 -0.000279 -0.014456 11.01293 5.86509 7.92522 0.011638 -0.010951 -0.003124 10.81661 6.99589 7.01420 0.002154 -0.013502 -0.001165 11.46048 6.70876 5.80150 0.003042 -0.004839 -0.003104 12.23961 5.45924 5.98633 -0.010180 -0.006541 0.009061 11.33949 7.53502 4.68731 -0.004279 -0.002747 -0.001675 10.58681 8.68420 4.90411 -0.005951 -0.000964 0.005419 10.06728 9.01827 6.15670 -0.010612 0.000488 0.001030 10.13979 8.18130 7.25751 -0.002163 0.003402 -0.004845 9.29262 10.26669 6.03282 -0.006409 0.008340 0.002393 10.05342 9.66729 3.92597 0.001507 0.000067 -0.007736 8.57261 11.69683 4.14986 -0.003278 0.005009 0.001526 7.77982 11.58650 3.00333 0.006407 -0.000870 0.007485 6.99003 12.66019 2.59208 0.000315 -0.001231 -0.001095 6.99636 0.37586 3.33989 0.001788 0.002438 0.006251 7.83340 0.49897 4.45418 0.001061 -0.000553 -0.000203 8.62255 12.90665 4.85438 -0.000024 0.000409 0.000794 5.55296 1.73498 1.94287 -0.002855 0.004967 -0.003451 4.36632 2.46582 2.04727 0.002726 0.001170 -0.005142 3.72598 2.87595 0.88073 -0.003032 0.003356 0.006176 4.24965 2.55098 13.09656 0.001042 -0.003587 0.004964 5.43216 1.81606 13.01668 -0.000851 0.000254 0.001950 6.10365 1.41499 0.69982 0.000278 -0.000499 0.002941 11.99030 6.87878 10.94998 0.002920 -0.001038 0.000490 3.38811 8.48969 1.83994 -0.006311 0.004750 -0.001852 6.16269 2.14894 8.83211 -0.003080 0.010065 0.004040 8.35404 7.44540 12.36661 0.002982 0.001973 -0.003405 13.32824 13.01666 4.39399 0.004031 0.004648 0.015017 12.21647 1.05471 10.89896 -0.012226 -0.006367 0.005403 6.67636 5.63186 4.89012 -0.005184 -0.007103 0.006559 3.74841 9.66250 9.48817 0.003595 -0.007463 -0.008442 11.97841 5.02619 7.33073 -0.002172 0.009399 -0.006038 9.26395 10.57789 4.67024 0.003730 -0.003731 -0.011832 3.76126 11.09637 6.72248 0.002531 0.004343 0.001074 12.10543 4.86324 12.10808 0.003528 0.001101 0.010752 12.45941 8.97943 10.06982 0.006609 -0.003165 0.007204 3.08371 6.24279 2.45079 -0.003917 0.001107 -0.001534 3.31619 10.48871 0.60705 0.000466 -0.007479 -0.007116 12.20273 11.48288 12.63782 -0.000212 -0.005473 0.001012 7.72070 1.04434 10.20017 -0.001288 -0.003864 0.011871 4.78265 3.82408 7.96143 0.002117 0.007019 -0.000895 9.71045 5.75098 13.29252 0.010217 -0.004998 0.012866 6.44312 8.41945 11.39052 -0.001854 0.013916 -0.001355 10.88738 2.76336 2.61554 -0.008314 0.004953 -0.006895 11.89485 11.28066 5.04898 -0.001010 -0.004037 -0.002687 1.50809 1.27555 4.57866 0.010263 0.006510 -0.004037 10.28520 13.31057 10.30996 0.014582 0.012701 -0.006874 2.25509 3.72619 11.02287 0.019814 0.004617 0.019866 1.23399 1.01555 10.83509 -0.004556 -0.001199 -0.002002 4.66637 4.43120 5.11914 0.007532 0.010110 -0.002907 8.13776 7.44302 4.85685 -0.003335 0.003897 0.006632 2.00649 8.09789 9.16473 0.002404 -0.004672 -0.001359 5.91719 10.59716 9.38271 -0.004983 -0.000112 0.000826 6.17298 1.45031 3.14613 0.001709 0.002394 0.002702 10.45505 5.65631 9.00119 -0.000882 0.008894 0.007086 12.98796 4.89322 5.20922 0.003578 -0.001510 -0.013390 8.74000 10.88630 6.93877 0.003935 -0.001487 0.002876 10.19482 9.68556 2.71812 -0.003095 0.005205 0.008022 1.34465 9.90998 11.91850 0.001843 -0.002891 -0.000334 1.03627 5.26435 0.47018 -0.000499 -0.000792 0.002249 5.21219 10.36697 2.41770 -0.006475 -0.006153 0.003462 5.36207 11.63041 4.55079 0.001015 -0.005597 -0.001881 2.19478 9.21182 6.19166 -0.000335 0.002916 -0.000908 2.05663 7.93611 4.06075 -0.002015 0.005851 0.001528 6.47517 11.56676 6.70405 -0.004571 0.002356 0.004598 7.49550 0.08932 7.71285 -0.002061 -0.000583 0.001262 3.58404 1.72635 8.49976 0.006556 -0.001490 0.000437 2.55771 13.14689 7.49950 -0.002574 0.000788 0.002737 5.34034 6.19283 9.67819 0.005153 0.000631 -0.004402 8.89571 3.30158 11.87110 -0.003043 0.003635 0.008156 10.24133 7.70287 0.78274 -0.006126 0.004725 -0.004201 11.98304 9.44186 0.84730 0.000573 -0.000472 0.002981 10.09781 11.48038 11.03067 0.007291 0.000703 -0.005834 8.36171 9.73192 10.92925 0.002822 0.003528 -0.005705 1.26184 11.84938 0.10700 -0.000060 -0.002164 -0.008983 1.81924 12.53558 2.42987 0.002364 0.000549 -0.006624 11.01630 13.06778 3.24828 0.009911 0.000395 -0.006795 10.46007 12.28194 0.97329 0.003349 0.000944 -0.004765 1.47542 1.84134 7.60496 0.004814 0.002813 -0.002905 10.86241 12.21902 7.70605 0.009944 0.016599 -0.001313 9.74360 1.11094 11.94262 0.006815 0.000129 0.002991 9.10756 1.88837 0.71803 -0.002239 -0.004033 0.003176 13.23630 2.67541 1.63687 -0.003441 -0.001825 0.006638 0.49426 1.85234 12.87492 -0.002438 -0.001315 0.005482 8.92842 4.06533 1.18095 -0.003213 0.002792 0.008220 7.01472 5.24860 2.22602 -0.003285 -0.003489 0.001026 8.45183 4.14105 6.12504 -0.001791 -0.001958 -0.004810 10.35232 2.90100 5.06995 -0.001513 0.004475 -0.000881 7.23616 9.10152 7.21452 0.000804 -0.001723 -0.008042 3.11383 6.15728 7.17221 -0.002616 0.001371 -0.000545 1.10451 10.14592 9.28978 0.004791 0.000102 0.002409 13.35315 12.14500 9.93658 -0.002599 -0.001055 -0.001777 3.58828 0.32354 11.54103 -0.008201 0.000504 -0.000326 4.74666 11.66822 11.03874 -0.009756 0.003598 0.001929 13.16648 3.36812 11.21785 0.000502 -0.004701 -0.003229 11.44503 3.42529 9.42358 -0.021917 0.001388 0.005344 1.17718 5.00164 6.91569 -0.003686 -0.005650 -0.003052 2.91166 4.40619 8.57473 -0.002656 -0.005659 -0.002158 11.76847 7.28257 3.71720 0.003212 -0.001299 -0.002842 9.68890 8.42698 8.21919 -0.000918 0.002393 0.003468 7.75620 10.64804 2.44966 -0.000143 0.005801 0.005109 6.33622 12.54815 1.72858 -0.002072 -0.000692 0.001423 7.82097 1.43525 5.00823 -0.000642 0.000533 -0.001163 9.25172 12.99730 5.73753 -0.001631 0.002895 -0.001822 3.97870 2.71611 3.03588 0.005827 0.005100 0.001156 2.80892 3.46256 0.95641 0.004065 -0.001997 0.002094 5.85041 1.53637 12.04945 -0.006925 -0.003210 0.005420 7.03886 0.86229 0.62350 0.002628 -0.000665 -0.000038 11.20840 6.62521 10.33721 0.004860 -0.001131 0.006557 3.73125 2.87471 12.19666 -0.006902 0.001049 -0.004206 ----------------------------------------------------------------------------------- total drift: -0.008488 -0.058789 0.021453 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4458298810 eV energy without entropy= -1428.4946192232 energy(sigma->0) = -1428.46209300 d Force = 0.1924589E-03[ 0.162E-03, 0.223E-03] d Energy = 0.1909315E-03 0.153E-05 d Force = 0.1108987E+01[ 0.111E+01, 0.111E+01] d Ewald = 0.1108987E+01-0.464E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000191 1 .order -0.000192 -0.000223 -0.000162 (g-gl).g = 0.155E-02 g.g = 0.133E-02 gl.gl = 0.114E-02 g(Force) = 0.133E-02 g(Stress)= 0.000E+00 ortho =-0.516E-04 gamma = 1.35791 trial = 0.17678 opt step = 0.63954 (harmonic = 0.63954) maximal distance =0.00269405 next E = -1428.446043 (d E = -0.00040) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5081074E-03 (-0.4013854E-01) number of electron 692.0000075 magnetization augmentation part 29.5154062 magnetization free energy = -0.142844532961E+04 energy without entropy= -0.142849410478E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.7168648E-03 (-0.8785249E-03) number of electron 692.0000075 magnetization augmentation part 29.5153633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9270 0.9270 free energy = -0.142844604648E+04 energy without entropy= -0.142849479378E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.4594515E-04 (-0.1893577E-04) number of electron 692.0000075 magnetization augmentation part 29.5154530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4808 0.9849 1.9768 free energy = -0.142844600053E+04 energy without entropy= -0.142849477897E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 4) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.3410889E-05 (-0.1097713E-04) number of electron 692.0000075 magnetization augmentation part 29.5154251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3765 2.2542 0.9377 0.9377 free energy = -0.142844600394E+04 energy without entropy= -0.142849475195E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4883477E-06 (-0.2085424E-05) number of electron 692.0000075 magnetization augmentation part 29.5154251 magnetization free energy = -0.142844600443E+04 energy without entropy= -0.142849479360E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1071 2 -55.1920 3 -55.2113 4 -57.1279 5 -55.0512 6 -55.2578 7 -55.2728 8 -55.1580 9 -57.1958 10 -57.2199 11 -55.3114 12 -54.3921 13 -54.2737 14 -55.8237 15 -54.3284 16 -54.4439 17 -55.6375 18 -54.2171 19 -54.3175 20 -55.3603 21 -54.3745 22 -54.2084 23 -57.3809 24 -55.4909 25 -55.4868 26 -57.4223 27 -55.3897 28 -55.4967 29 -55.4626 30 -55.3092 31 -57.3589 32 -57.4072 33 -55.2788 34 -54.0809 35 -54.0323 36 -55.3910 37 -53.8388 38 -54.1016 39 -55.5366 40 -54.1016 41 -54.2679 42 -55.2153 43 -54.2307 44 -54.0904 45 -57.2684 46 -55.2948 47 -55.3730 48 -57.2568 49 -55.2400 50 -55.4448 51 -55.2168 52 -55.1626 53 -56.9070 54 -57.4544 55 -55.3346 56 -54.1700 57 -54.2554 58 -55.6606 59 -54.1412 60 -54.2339 61 -55.9357 62 -54.3406 63 -54.5156 64 -55.3600 65 -54.6268 66 -54.4693 67 -57.1697 68 -55.3491 69 -55.3530 70 -57.2385 71 -55.1954 72 -55.2956 73 -55.3397 74 -55.2707 75 -57.2790 76 -57.1330 77 -55.2650 78 -54.1312 79 -54.1830 80 -55.7098 81 -54.0947 82 -54.1462 83 -56.4144 84 -54.9837 85 -54.9805 86 -56.0000 87 -55.1453 88 -54.5830 89 -57.8319 90 -55.5635 91 -55.5680 92 -57.6748 93 -55.3738 94 -55.4029 95 -55.3842 96 -55.3658 97 -57.3104 98 -57.2549 99 -55.4087 100 -54.5056 101 -54.3914 102 -55.8227 103 -54.2736 104 -54.4808 105 -55.4201 106 -53.7479 107 -53.8111 108 -53.6068 109 -53.9381 110 -54.0066 111 -70.2316 112 -70.5742 113 -70.8655 114 -70.8257 115 -70.6460 116 -70.5307 117 -70.5462 118 -70.6535 119 -71.1418 120 -70.7618 121 -77.2224 122 -75.8024 123 -75.7731 124 -75.8973 125 -75.9591 126 -76.8205 127 -76.0547 128 -76.1455 129 -76.1042 130 -76.1129 131 -77.2585 132 -76.0495 133 -75.8940 134 -75.4932 135 -75.7207 136 -77.1568 137 -75.8007 138 -75.9762 139 -75.9671 140 -75.8406 141 -77.0913 142 -76.6572 143 -76.4009 144 -76.0267 145 -75.9470 146 -37.9087 147 -38.0644 148 -37.5751 149 -37.5859 150 -37.7097 151 -37.7218 152 -37.4357 153 -37.4688 154 -37.7159 155 -37.6141 156 -38.3677 157 -38.1733 158 -37.2397 159 -37.3698 160 -36.9155 161 -37.2411 162 -37.2929 163 -37.3811 164 -37.5346 165 -37.4011 166 -38.2494 167 -38.0738 168 -37.2072 169 -37.6827 170 -37.3721 171 -37.3944 172 -37.5740 173 -37.6765 174 -37.9942 175 -37.8244 176 -38.1435 177 -38.2304 178 -37.2251 179 -37.6426 180 -37.3323 181 -37.1588 182 -37.8260 183 -38.0740 184 -38.1507 185 -37.7077 186 -38.2907 187 -38.3289 188 -37.6629 189 -37.7058 190 -37.5602 191 -37.7773 192 -36.8393 193 -37.0067 194 -37.2966 195 -37.5392 196 -39.8145 197 -36.7752 E-fermi : -0.3469 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9494 2.00000 2 -22.6424 2.00000 3 -22.6254 2.00000 4 -22.5862 2.00000 5 -22.5797 2.00000 6 -22.5341 2.00000 7 -22.5222 2.00000 8 -22.4973 2.00000 9 -22.4223 2.00000 10 -22.3995 2.00000 11 -22.3569 2.00000 12 -22.3528 2.00000 13 -22.3084 2.00000 14 -22.2458 2.00000 15 -22.1826 2.00000 16 -22.0590 2.00000 17 -22.0441 2.00000 18 -21.9383 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7.33057 -0.002035 0.011316 -0.009245 9.26435 10.57802 4.67050 -0.000644 0.000659 -0.013164 3.76156 11.09649 6.72295 -0.002609 -0.003157 -0.001603 12.10548 4.86270 12.10903 0.004116 0.005639 0.009344 12.45975 8.97894 10.07036 0.003124 0.005465 -0.000585 3.08298 6.24248 2.45088 -0.000471 -0.002691 0.004591 3.31653 10.48777 0.60562 0.003903 -0.002266 -0.002609 12.20361 11.48289 12.63783 0.001899 -0.001502 -0.010192 7.71955 1.04381 10.20212 -0.000008 -0.001270 0.010532 4.78453 3.82446 7.96058 0.004483 0.003957 0.006403 9.70941 5.75167 13.29377 0.009086 -0.006432 0.008006 6.44359 8.42055 11.39040 0.004112 -0.004325 -0.001470 10.88777 2.76373 2.61529 -0.013917 0.004432 -0.009120 11.89582 11.28050 5.04874 0.000708 0.003894 -0.001339 1.50922 1.27533 4.57883 0.000526 0.002317 0.002011 10.28496 13.31143 10.30920 0.003813 0.008122 -0.000694 2.25529 3.72671 11.02230 0.004017 0.002434 -0.009550 1.23432 1.01528 10.83505 -0.016136 0.011932 -0.003582 4.66529 4.43129 5.11778 -0.005392 -0.002948 -0.001653 8.13600 7.44268 4.85609 0.032137 0.024737 -0.003311 2.00660 8.09706 9.16541 0.004266 -0.000401 -0.002828 5.91628 10.59719 9.38304 0.002140 0.003630 -0.000172 6.17324 1.45124 3.14604 0.004306 -0.000511 0.005332 10.45467 5.65489 9.00075 0.000317 0.013679 0.006456 12.98678 4.89236 5.20865 0.007362 -0.000918 -0.014366 8.74101 10.88625 6.93922 0.001793 -0.000231 0.001938 10.19515 9.68600 2.71830 -0.003038 0.004981 -0.002335 1.34461 9.90946 11.91811 0.002127 -0.011488 0.003363 1.03608 5.26371 0.47062 -0.000234 0.002690 0.001363 5.21293 10.36696 2.41854 -0.011407 -0.009309 0.003912 5.36219 11.63061 4.55173 -0.003619 -0.013824 -0.005787 2.19374 9.21249 6.19168 0.002187 0.002302 -0.002974 2.05645 7.93676 4.06042 -0.008390 0.000708 0.002689 6.47530 11.56632 6.70436 -0.010176 0.011477 0.009099 7.49608 0.08924 7.71330 -0.005692 -0.001071 0.001650 3.58503 1.72671 8.50027 0.004557 -0.004570 -0.000720 2.55769 13.14702 7.50011 -0.000593 0.000975 0.003399 5.34098 6.19309 9.67737 0.005451 -0.000327 -0.005074 8.89500 3.30181 11.87243 0.003363 0.000776 0.012836 10.24160 7.70421 0.78326 -0.008860 0.002649 -0.005703 11.98321 9.44233 0.84717 -0.001672 0.000396 0.000414 10.09851 11.47978 11.02896 0.009032 0.001018 -0.003929 8.36268 9.73185 10.92825 0.000294 0.003744 -0.006956 1.26320 11.84948 0.10671 -0.000523 -0.003054 -0.011524 1.82017 12.53574 2.43032 0.003834 -0.000167 -0.010348 11.01719 13.06793 3.24813 0.015082 -0.001559 -0.012833 10.46083 12.28232 0.97228 0.008148 0.001698 -0.001208 1.47564 1.84182 7.60489 0.004188 0.000364 -0.004309 10.86219 12.21969 7.70540 0.006189 0.014027 0.000146 9.74322 1.11040 11.94281 0.005763 0.000190 0.003361 9.10757 1.88767 0.71901 -0.006325 -0.004193 0.001480 13.23718 2.67452 1.63678 -0.011540 -0.003155 0.002872 0.49404 1.85150 12.87390 -0.003548 0.000500 0.010430 8.92829 4.06549 1.18059 -0.003242 0.002422 0.014475 7.01478 5.24801 2.22489 -0.002787 -0.004684 0.007803 8.45164 4.14088 6.12437 -0.004028 -0.001024 0.004696 10.35210 2.90166 5.07044 0.000410 0.003230 -0.001887 7.23576 9.10123 7.21400 0.001658 -0.001493 -0.008800 3.11302 6.15744 7.17179 -0.007748 -0.000271 0.001168 1.10392 10.14552 9.29038 0.012905 0.010157 0.005902 13.35287 12.14590 9.93658 0.001207 -0.003974 -0.001430 3.58892 0.32331 11.54114 -0.013339 -0.000194 -0.001877 4.74637 11.66738 11.03952 -0.007248 0.006709 0.003191 13.16698 3.36810 11.21815 0.003464 -0.004229 -0.007361 11.44502 3.42532 9.42415 -0.023046 0.002446 0.004262 1.17682 5.00045 6.91467 -0.003989 -0.004632 -0.004576 2.91191 4.40572 8.57343 -0.005822 -0.004369 -0.002097 11.76858 7.28233 3.71701 0.001276 0.000153 0.001133 9.68943 8.42648 8.21970 -0.000354 0.003769 -0.002242 7.75530 10.64859 2.44987 0.002970 0.007951 0.009324 6.33601 12.54887 1.72896 -0.001170 -0.002695 0.002191 7.82179 1.43550 5.00867 -0.003017 0.002799 -0.001080 9.25150 12.99787 5.73789 0.001559 0.002276 0.000921 3.97878 2.71765 3.03555 0.007141 0.004018 0.002669 2.80864 3.46331 0.95636 0.001287 -0.000237 0.002713 5.84937 1.53569 12.04962 -0.006644 -0.003036 0.003256 7.03858 0.86265 0.62358 -0.000840 0.001070 -0.001339 11.20803 6.62466 10.33784 0.008944 -0.000542 0.008377 3.73072 2.87407 12.19695 -0.012334 0.004337 -0.013283 ----------------------------------------------------------------------------------- total drift: -0.002151 -0.059092 0.026784 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4460044291 eV energy without entropy= -1428.4947935973 energy(sigma->0) = -1428.46226749 d Force = 0.1645942E-03[-0.938E-04, 0.423E-03] d Energy = 0.1745481E-03-0.995E-05 d Force = 0.2904465E+01[ 0.291E+01, 0.290E+01] d Ewald = 0.2904464E+01 0.108E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1108997E-03 (-0.8897460E-02) number of electron 692.0000075 magnetization augmentation part 29.5153084 magnetization free energy = -0.142844611484E+04 energy without entropy= -0.142849486280E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 2) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1677626E-03 (-0.2011686E-03) number of electron 692.0000075 magnetization augmentation part 29.5153475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9046 0.9046 free energy = -0.142844628260E+04 energy without entropy= -0.142849505477E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 3) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) : 0.1006695E-04 (-0.4046205E-05) number of electron 692.0000075 magnetization augmentation part 29.5153329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 0.9718 1.9872 free energy = -0.142844627254E+04 energy without entropy= -0.142849504012E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 4) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.7476192E-06 (-0.2734977E-05) number of electron 692.0000075 magnetization augmentation part 29.5153329 magnetization free energy = -0.142844627328E+04 energy without entropy= -0.142849502492E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1072 2 -55.1917 3 -55.2112 4 -57.1276 5 -55.0513 6 -55.2575 7 -55.2726 8 -55.1580 9 -57.1962 10 -57.2194 11 -55.3118 12 -54.3923 13 -54.2739 14 -55.8238 15 -54.3289 16 -54.4441 17 -55.6374 18 -54.2172 19 -54.3177 20 -55.3601 21 -54.3745 22 -54.2087 23 -57.3813 24 -55.4912 25 -55.4868 26 -57.4219 27 -55.3898 28 -55.4973 29 -55.4629 30 -55.3095 31 -57.3588 32 -57.4075 33 -55.2790 34 -54.0807 35 -54.0320 36 -55.3913 37 -53.8391 38 -54.1017 39 -55.5367 40 -54.1022 41 -54.2682 42 -55.2155 43 -54.2308 44 -54.0907 45 -57.2685 46 -55.2949 47 -55.3730 48 -57.2567 49 -55.2402 50 -55.4451 51 -55.2169 52 -55.1623 53 -56.9066 54 -57.4548 55 -55.3345 56 -54.1699 57 -54.2558 58 -55.6609 59 -54.1415 60 -54.2339 61 -55.9361 62 -54.3402 63 -54.5155 64 -55.3604 65 -54.6267 66 -54.4694 67 -57.1705 68 -55.3496 69 -55.3532 70 -57.2384 71 -55.1958 72 -55.2960 73 -55.3396 74 -55.2708 75 -57.2786 76 -57.1324 77 -55.2644 78 -54.1309 79 -54.1829 80 -55.7096 81 -54.0945 82 -54.1457 83 -56.4146 84 -54.9844 85 -54.9816 86 -56.0008 87 -55.1463 88 -54.5842 89 -57.8321 90 -55.5634 91 -55.5679 92 -57.6750 93 -55.3739 94 -55.4029 95 -55.3841 96 -55.3660 97 -57.3104 98 -57.2545 99 -55.4082 100 -54.5051 101 -54.3908 102 -55.8219 103 -54.2730 104 -54.4804 105 -55.4194 106 -53.7476 107 -53.8110 108 -53.6065 109 -53.9378 110 -54.0063 111 -70.2320 112 -70.5742 113 -70.8653 114 -70.8264 115 -70.6461 116 -70.5306 117 -70.5470 118 -70.6520 119 -71.1432 120 -70.7612 121 -77.2217 122 -75.8022 123 -75.7732 124 -75.8978 125 -75.9596 126 -76.8202 127 -76.0543 128 -76.1465 129 -76.1032 130 -76.1126 131 -77.2594 132 -76.0497 133 -75.8933 134 -75.4929 135 -75.7207 136 -77.1569 137 -75.8006 138 -75.9755 139 -75.9674 140 -75.8408 141 -77.0892 142 -76.6567 143 -76.3996 144 -76.0273 145 -75.9470 146 -37.9092 147 -38.0651 148 -37.5757 149 -37.5856 150 -37.7101 151 -37.7226 152 -37.4359 153 -37.4688 154 -37.7166 155 -37.6135 156 -38.3674 157 -38.1732 158 -37.2387 159 -37.3695 160 -36.9157 161 -37.2400 162 -37.2910 163 -37.3808 164 -37.5353 165 -37.4007 166 -38.2477 167 -38.0753 168 -37.2065 169 -37.6810 170 -37.3705 171 -37.3954 172 -37.5739 173 -37.6764 174 -37.9935 175 -37.8248 176 -38.1425 177 -38.2305 178 -37.2249 179 -37.6418 180 -37.3318 181 -37.1592 182 -37.8264 183 -38.0708 184 -38.1512 185 -37.7108 186 -38.2906 187 -38.3280 188 -37.6632 189 -37.7049 190 -37.5598 191 -37.7774 192 -36.8389 193 -37.0071 194 -37.2969 195 -37.5394 196 -39.8150 197 -36.7741 E-fermi : -0.3469 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9488 2.00000 2 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.303 0.005 -0.003 8.419 -0.008 0.004 -0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004 -0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393 0.004 0.006 8.419 -0.008 0.004 -18.606 0.013 -0.004 0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011 0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.565 total augmentation occupancy for first ion, spin component: 1 9.120 -4.354 -0.452 -0.030 -0.313 -0.105 -0.003 -0.070 -4.354 2.231 0.286 0.051 0.240 0.067 0.003 0.046 -0.452 0.286 1.885 -0.199 0.247 0.204 -0.039 0.035 -0.030 0.051 -0.199 1.397 0.208 -0.039 0.118 0.027 -0.313 0.240 0.247 0.208 1.528 0.035 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.7921384 -14.1196326 -17.0890820 1.3353615 -1.3307990 4.0212408 in kB -12.3791099 -9.3011493 -11.2572407 0.8796544 -0.8766488 2.6489472 external PRESSURE = -10.9791666 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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entropy= -1428.4950249188 energy(sigma->0) = -1428.46252383 d Force = 0.2412156E-03[ 0.174E-03, 0.309E-03] d Energy = 0.2688546E-03-0.276E-04 d Force = 0.1144866E+01[ 0.115E+01, 0.114E+01] d Ewald = 0.1144867E+01-0.813E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000269 1 .order -0.000241 -0.000309 -0.000174 (g-gl).g = 0.158E-02 g.g = 0.196E-02 gl.gl = 0.133E-02 g(Force) = 0.196E-02 g(Stress)= 0.000E+00 ortho =-0.203E-03 gamma = 1.18631 trial = 0.17937 opt step = 0.40975 (harmonic = 0.40975) maximal distance =0.00225587 next E = -1428.446357 (d E = -0.00035) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.7959470E-04 (-0.1469137E-01) number of electron 692.0000075 magnetization augmentation part 29.5151420 magnetization free energy = -0.142844619294E+04 energy without entropy= -0.142849492687E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 2) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.2732414E-03 (-0.3312488E-03) number of electron 692.0000075 magnetization augmentation part 29.5151885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8961 0.8961 free energy = -0.142844646618E+04 energy without entropy= -0.142849521452E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1729395E-04 (-0.7066874E-05) number of electron 692.0000075 magnetization augmentation part 29.5151874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4586 0.9761 1.9411 free energy = -0.142844644889E+04 energy without entropy= -0.142849519645E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.8039424E-06 (-0.4520197E-05) number of electron 692.0000075 magnetization augmentation part 29.5151874 magnetization free energy = -0.142844644969E+04 energy without entropy= -0.142849516796E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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-------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3901.56389 30.87946 -2997.09997 -182.03326 2236.35062 1114.77442 Hartree 5944.86407 9599.14351 6489.71368 -314.61061 1139.10779 209.95852 E(xc) -2773.00168 -2774.66191 -2772.38532 1.05055 5.74938 4.85563 Local -10685.35240-18360.02304-12187.90559 524.70896 -3305.15794 -1245.50484 n-local -1259.87212 -1259.11856 -1258.39946 -8.18702 -0.02437 -5.04172 augment 137.04573 139.31907 140.78650 -0.38967 2.32143 0.22800 Kinetic 11614.23523 11705.49301 11663.34880 -19.20731 -79.67415 -75.28475 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.8275156 -14.1509228 -17.1238263 1.3316466 -1.3272333 3.9852590 in kB -12.4024142 -9.3217613 -11.2801281 0.8772072 -0.8743000 2.6252446 external PRESSURE = -11.0014345 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are 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0.002861 12.49867 12.31870 5.28831 -0.000270 -0.005618 0.004816 12.54479 13.03629 6.56709 0.011174 0.011880 0.001428 0.19257 0.48906 6.50211 0.006895 -0.002672 -0.007148 0.67931 0.53992 5.07968 0.009224 -0.004588 -0.004239 0.61212 1.17972 7.63558 -0.002950 0.001009 0.006162 13.24773 0.97238 8.78477 0.000216 -0.006889 0.002594 12.08490 0.20660 8.76019 0.005827 0.005294 -0.006484 11.72123 12.89310 7.67202 0.005301 -0.003721 -0.004412 11.39176 0.30916 10.05584 0.006805 0.001668 -0.002222 0.04691 1.49613 10.19965 0.011205 0.014293 -0.006251 11.86134 1.47063 12.21502 -0.001931 0.001390 0.006449 10.51273 1.48148 12.61760 0.006153 -0.002799 -0.006711 10.15395 1.92480 0.41849 0.012478 0.005335 0.007297 11.13063 2.38877 1.30161 0.009236 0.003876 0.008027 12.47483 2.35626 0.92324 -0.001524 0.003844 -0.004576 12.84093 1.88884 13.13530 -0.009375 -0.005674 -0.010348 9.74193 3.38232 3.06222 0.002486 0.003344 0.001452 8.79601 4.02802 2.25864 -0.003134 -0.004875 0.005271 7.72910 4.70995 2.84959 0.007050 -0.003054 -0.012791 7.59754 4.75055 4.23575 0.003841 0.007684 -0.016411 8.54137 4.09116 5.03631 -0.004870 0.005596 -0.001813 9.60282 3.40623 4.45813 -0.011995 0.003909 -0.008728 5.36553 5.37894 5.40264 0.002128 0.005604 -0.005603 5.09610 6.52010 6.35076 0.004358 0.009681 0.005820 6.20634 7.37343 6.33745 0.004862 -0.014110 -0.011583 7.14271 6.88459 5.30364 0.021609 0.007283 -0.016092 6.36079 8.45070 7.20644 -0.003282 0.001810 0.004799 5.29691 8.65685 8.07237 -0.006060 -0.007568 -0.010873 4.14166 7.87356 8.03533 -0.010792 0.005301 0.004971 4.00841 6.77308 7.18624 0.000193 -0.002161 -0.002795 3.14460 8.49659 8.95045 0.010585 0.001271 0.000465 5.10295 9.75557 9.04812 0.001677 -0.009945 -0.002170 3.04522 10.78628 10.02246 -0.007294 -0.006799 -0.005737 1.68247 10.94496 9.74733 -0.007783 -0.003960 0.005697 1.01841 12.11741 10.09769 0.005504 -0.005690 -0.005430 1.72766 13.19427 10.63689 -0.000854 -0.003584 0.005297 3.05574 12.99333 11.02750 0.008368 -0.006992 -0.001538 3.70735 11.79254 10.74702 -0.005815 -0.010105 -0.006384 1.49299 3.64922 10.05144 0.014374 0.007756 0.024818 0.09400 3.07013 10.20736 0.007633 -0.000805 -0.008490 12.50110 3.59421 9.22014 -0.018879 -0.011780 0.006848 12.89873 4.30080 8.13716 -0.003597 0.003038 -0.011107 0.90371 4.52584 7.85703 0.005700 0.000776 0.008036 1.86018 4.18908 8.75180 -0.016834 -0.020823 -0.003676 11.01275 5.86336 7.92471 -0.007325 0.006159 0.008381 10.81629 6.99484 7.01398 -0.003261 -0.000775 0.001298 11.46006 6.70822 5.80111 0.000972 -0.006446 0.000898 12.23860 5.45834 5.98602 0.009466 -0.016857 -0.024063 11.33923 7.53473 4.68688 -0.002735 -0.007821 -0.000191 10.58643 8.68384 4.90388 -0.001060 -0.006800 0.005425 10.06730 9.01778 6.15669 -0.010453 -0.001226 0.003134 10.13988 8.18083 7.25758 0.001395 -0.013343 0.004045 9.29360 10.26680 6.03325 -0.000039 -0.002674 -0.007152 10.05371 9.66757 3.92600 -0.000298 -0.000137 0.006592 8.57284 11.69731 4.15088 -0.003023 0.000784 -0.006244 7.77963 11.58730 3.00462 -0.007015 0.005441 -0.005246 6.98967 12.66111 2.59309 0.005509 0.002105 0.002955 6.99644 0.37726 3.34048 -0.003455 -0.001076 -0.000370 7.83352 0.49967 4.45480 0.003001 0.003695 0.000611 8.62264 12.90729 4.85497 -0.002030 0.000989 0.002984 5.55280 1.73652 1.94275 0.004423 -0.000101 0.003301 4.36645 2.46778 2.04691 -0.003557 0.002682 0.009195 3.72518 2.87726 0.88080 0.006079 -0.004011 0.003959 4.24843 2.55067 13.09705 -0.006469 0.001356 -0.008035 5.43066 1.81571 13.01685 0.005138 -0.002406 0.009120 6.10300 1.41571 0.69983 0.002764 -0.004342 0.002921 11.99049 6.87746 10.95058 0.000156 -0.007439 0.002761 3.38773 8.48924 1.84034 -0.002053 0.009748 0.001825 6.16364 2.14927 8.83339 -0.000439 -0.010636 -0.002874 8.35339 7.44659 12.36722 0.005997 -0.005201 -0.003515 13.32980 13.01708 4.39391 -0.003559 -0.004419 -0.012746 12.21644 1.05491 10.89835 -0.018309 -0.005472 0.014625 6.67385 5.63137 4.88916 0.004761 -0.007998 0.005663 3.74808 9.66160 9.48869 -0.015908 0.005432 -0.000213 11.97838 5.02563 7.33022 0.003244 -0.004849 0.001528 9.26475 10.57817 4.67051 -0.006932 0.007794 0.000365 3.76182 11.09655 6.72341 -0.003415 -0.006320 -0.006211 12.10562 4.86226 12.11021 -0.001930 -0.001716 0.006893 12.46016 8.97853 10.07091 0.003625 -0.006300 0.007455 3.08220 6.24211 2.45107 0.004259 -0.007794 0.013341 3.31697 10.48673 0.60407 0.008985 0.009036 0.002545 12.20457 11.48287 12.63763 0.004075 0.002323 -0.014330 7.71834 1.04323 10.20438 -0.002613 0.007895 0.004765 4.78660 3.82493 7.95982 -0.015478 0.008397 -0.008479 9.70849 5.75227 13.29524 -0.010193 0.002362 -0.010049 6.44416 8.42161 11.39024 0.000631 -0.006594 -0.002740 10.88790 2.76421 2.61484 -0.009547 0.002812 0.000335 11.89686 11.28041 5.04847 -0.000082 0.004679 -0.002211 1.51043 1.27514 4.57905 0.001581 0.005338 -0.002483 10.28478 13.31248 10.30838 -0.003917 0.001490 0.000273 2.25559 3.72730 11.02150 -0.000409 0.000859 -0.016166 1.23435 1.01524 10.83494 -0.013989 0.016056 -0.001577 4.66405 4.43133 5.11632 -0.011010 -0.007227 0.000536 8.13478 7.44281 4.85524 0.000818 0.003366 0.010785 2.00680 8.09617 9.16607 -0.030989 -0.008835 0.003432 5.91536 10.59730 9.38337 0.014779 0.007372 -0.001806 6.17360 1.45222 3.14606 0.000988 -0.000634 0.001068 10.45427 5.65367 9.00042 0.007258 0.016836 -0.000871 12.98568 4.89144 5.20776 -0.006626 0.010516 0.006250 8.74210 10.88619 6.93974 -0.007422 0.009827 0.008304 10.19543 9.68655 2.71843 -0.001022 0.002790 -0.011142 1.34461 9.90868 11.91776 0.002392 -0.007705 0.001908 1.03587 5.26310 0.47110 -0.001100 -0.000081 0.002985 5.21348 10.36676 2.41949 -0.010819 -0.008492 0.000296 5.36224 11.63054 4.55261 -0.006856 -0.019243 -0.007682 2.19268 9.21324 6.19163 0.004106 0.001974 -0.004105 2.05611 7.93746 4.06014 -0.011856 -0.001772 0.002386 6.47522 11.56608 6.70488 -0.010462 0.013169 0.010274 7.49658 0.08915 7.71379 -0.008671 -0.002052 0.001946 3.58616 1.72700 8.50080 0.000352 -0.002583 0.001241 2.55765 13.14718 7.50081 0.008278 0.001114 0.003388 5.34175 6.19335 9.67640 0.007484 -0.001764 -0.004381 8.89432 3.30206 11.87408 0.003137 0.001937 0.013697 10.24171 7.70567 0.78369 -0.009657 0.002938 -0.007341 11.98336 9.44284 0.84705 -0.003683 0.001742 -0.001633 10.09942 11.47918 11.02708 0.010285 0.000353 -0.001217 8.36371 9.73185 10.92705 0.005270 0.003338 -0.001909 1.26463 11.84953 0.10618 -0.014908 0.001294 0.001343 1.82122 12.53590 2.43058 -0.002915 -0.000911 -0.014560 11.01843 13.06806 3.24772 0.010646 0.000057 -0.009124 10.46178 12.28276 0.97120 0.013724 0.001733 0.001996 1.47595 1.84234 7.60473 -0.006773 -0.009149 -0.003708 10.86208 12.22068 7.70473 -0.003692 0.005333 0.001105 9.74294 1.10984 11.94308 0.010207 0.001598 0.005596 9.10745 1.88685 0.72008 0.008449 -0.003708 -0.005966 13.23787 2.67352 1.63675 -0.022264 -0.006161 -0.005959 0.49373 1.85063 12.87303 0.001582 0.000780 0.011319 8.92809 4.06571 1.18049 -0.000790 0.000580 0.011763 7.01480 5.24730 2.22385 -0.005411 -0.003409 0.006932 8.45136 4.14068 6.12376 -0.006275 0.000022 0.004943 10.35186 2.90241 5.07092 0.001468 0.001912 -0.001721 7.23537 9.10090 7.21328 -0.005866 -0.005657 -0.007566 3.11201 6.15760 7.17138 -0.008971 0.000633 0.002654 1.10355 10.14531 9.29113 0.014998 0.011826 0.004878 13.35260 12.14677 9.93655 0.011093 -0.006878 -0.000377 3.58933 0.32306 11.54123 -0.015869 -0.002367 -0.003373 4.74593 11.66663 11.04039 -0.001957 0.006364 0.003772 13.16758 3.36800 11.21831 0.004341 -0.002417 -0.010565 11.44456 3.42540 9.42483 0.008010 0.007950 -0.002927 1.17636 4.99911 6.91350 -0.006536 -0.002425 -0.007296 2.91207 4.40514 8.57201 0.009009 0.000108 -0.005231 11.76871 7.28207 3.71683 -0.000477 0.001643 0.002490 9.68997 8.42603 8.22020 0.000927 0.004191 -0.008575 7.75442 10.64932 2.45027 0.005914 0.002434 0.008848 6.33577 12.54956 1.72941 0.001956 -0.004088 0.005908 7.82259 1.43582 5.00910 -0.004652 0.001568 -0.002585 9.25130 12.99852 5.73829 0.002485 0.001302 0.000447 3.97900 2.71935 3.03526 0.008534 0.002699 0.003867 2.80838 3.46409 0.95637 0.001912 -0.000606 0.003070 5.84815 1.53491 12.04987 -0.004962 -0.003435 -0.001684 7.03827 0.86304 0.62364 0.001198 -0.000501 -0.001122 11.20782 6.62407 10.33866 0.009108 -0.000212 0.006744 3.72991 2.87347 12.19698 -0.009805 0.002543 -0.007411 ----------------------------------------------------------------------------------- total drift: -0.007503 -0.061998 0.028280 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4464496928 eV energy without entropy= -1428.4951679611 energy(sigma->0) = -1428.46268912 d Force = 0.1186307E-03[ 0.143E-04, 0.223E-03] d Energy = 0.1764090E-03-0.578E-04 d Force = 0.1471083E+01[ 0.147E+01, 0.147E+01] d Ewald = 0.1471083E+01-0.284E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2088649E-03 (-0.3525337E-02) number of electron 692.0000075 magnetization augmentation part 29.5152857 magnetization free energy = -0.142844665775E+04 energy without entropy= -0.142849536326E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.6822225E-04 (-0.8418422E-04) number of electron 692.0000075 magnetization augmentation part 29.5154420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9182 0.9182 free energy = -0.142844672598E+04 energy without entropy= -0.142849545370E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 3) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5531525E-05 (-0.1925586E-05) number of electron 692.0000075 magnetization augmentation part 29.5154420 magnetization free energy = -0.142844672044E+04 energy without entropy= -0.142849542163E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1079 2 -55.1915 3 -55.2107 4 -57.1274 5 -55.0509 6 -55.2573 7 -55.2728 8 -55.1585 9 -57.1970 10 -57.2185 11 -55.3129 12 -54.3930 13 -54.2745 14 -55.8245 15 -54.3299 16 -54.4449 17 -55.6377 18 -54.2176 19 -54.3183 20 -55.3602 21 -54.3745 22 -54.2092 23 -57.3818 24 -55.4912 25 -55.4866 26 -57.4215 27 -55.3896 28 -55.4969 29 -55.4625 30 -55.3094 31 -57.3594 32 -57.4084 33 -55.2788 34 -54.0799 35 -54.0313 36 -55.3913 37 -53.8395 38 -54.1016 39 -55.5364 40 -54.1031 41 -54.2689 42 -55.2159 43 -54.2303 44 -54.0903 45 -57.2683 46 -55.2947 47 -55.3728 48 -57.2571 49 -55.2402 50 -55.4450 51 -55.2172 52 -55.1621 53 -56.9052 54 -57.4548 55 -55.3343 56 -54.1692 57 -54.2555 58 -55.6612 59 -54.1415 60 -54.2337 61 -55.9366 62 -54.3394 63 -54.5153 64 -55.3606 65 -54.6260 66 -54.4690 67 -57.1714 68 -55.3500 69 -55.3529 70 -57.2380 71 -55.1956 72 -55.2964 73 -55.3401 74 -55.2714 75 -57.2784 76 -57.1318 77 -55.2648 78 -54.1310 79 -54.1832 80 -55.7096 81 -54.0950 82 -54.1457 83 -56.4156 84 -54.9849 85 -54.9826 86 -56.0015 87 -55.1466 88 -54.5850 89 -57.8321 90 -55.5625 91 -55.5672 92 -57.6757 93 -55.3737 94 -55.4028 95 -55.3839 96 -55.3656 97 -57.3103 98 -57.2539 99 -55.4083 100 -54.5043 101 -54.3901 102 -55.8218 103 -54.2728 104 -54.4804 105 -55.4194 106 -53.7479 107 -53.8115 108 -53.6068 109 -53.9376 110 -54.0062 111 -70.2336 112 -70.5745 113 -70.8646 114 -70.8274 115 -70.6455 116 -70.5286 117 -70.5488 118 -70.6502 119 -71.1446 120 -70.7610 121 -77.2209 122 -75.8033 123 -75.7724 124 -75.8994 125 -75.9571 126 -76.8210 127 -76.0561 128 -76.1446 129 -76.1036 130 -76.1148 131 -77.2606 132 -76.0494 133 -75.8939 134 -75.4896 135 -75.7224 136 -77.1568 137 -75.8014 138 -75.9738 139 -75.9674 140 -75.8399 141 -77.0888 142 -76.6566 143 -76.4008 144 -76.0271 145 -75.9454 146 -37.9099 147 -38.0667 148 -37.5781 149 -37.5869 150 -37.7109 151 -37.7229 152 -37.4379 153 -37.4702 154 -37.7171 155 -37.6122 156 -38.3670 157 -38.1721 158 -37.2371 159 -37.3692 160 -36.9160 161 -37.2383 162 -37.2890 163 -37.3818 164 -37.5364 165 -37.3992 166 -38.2450 167 -38.0776 168 -37.2059 169 -37.6771 170 -37.3688 171 -37.3965 172 -37.5742 173 -37.6771 174 -37.9913 175 -37.8236 176 -38.1409 177 -38.2305 178 -37.2269 179 -37.6407 180 -37.3320 181 -37.1597 182 -37.8266 183 -38.0676 184 -38.1512 185 -37.7128 186 -38.2906 187 -38.3268 188 -37.6639 189 -37.7030 190 -37.5596 191 -37.7773 192 -36.8398 193 -37.0073 194 -37.2968 195 -37.5404 196 -39.8174 197 -36.7728 E-fermi : -0.3471 XC(G=0): -7.3942 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9499 2.00000 2 -22.6416 2.00000 3 -22.6221 2.00000 4 -22.5859 2.00000 5 -22.5837 2.00000 6 -22.5360 2.00000 7 -22.5178 2.00000 8 -22.4962 2.00000 9 -22.4219 2.00000 10 -22.3991 2.00000 11 -22.3540 2.00000 12 -22.3512 2.00000 13 -22.3077 2.00000 14 -22.2448 2.00000 15 -22.1833 2.00000 16 -22.0594 2.00000 17 -22.0458 2.00000 18 -21.9374 2.00000 19 -21.8837 2.00000 20 -21.8486 2.00000 21 -21.8356 2.00000 22 -21.8102 2.00000 23 -21.7576 2.00000 24 -21.6981 2.00000 25 -21.4610 2.00000 26 -20.2411 2.00000 27 -19.9120 2.00000 28 -19.8459 2.00000 29 -19.8389 2.00000 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2.45126 0.000979 0.001416 0.006314 3.31718 10.48658 0.60373 0.007670 -0.002579 0.000941 12.20485 11.48289 12.63743 0.004443 0.001783 -0.011882 7.71801 1.04318 10.20498 -0.002686 0.003373 0.009811 4.78694 3.82514 7.95954 -0.002442 0.004998 -0.001586 9.70816 5.75244 13.29549 0.008503 -0.002917 0.009143 6.44431 8.42180 11.39017 -0.003707 0.003170 -0.004175 10.88783 2.76435 2.61474 -0.003779 0.002428 0.003719 11.89711 11.28043 5.04838 -0.000776 -0.000091 -0.002444 1.51074 1.27515 4.57908 0.003393 0.003753 -0.002629 10.28470 13.31276 10.30819 -0.001726 0.003253 -0.003584 2.25566 3.72746 11.02114 0.014784 0.003369 0.002909 1.23421 1.01540 10.83489 -0.006410 0.009228 -0.000242 4.66363 4.43126 5.11597 -0.006456 0.004140 0.000244 8.13450 7.44288 4.85515 0.008072 0.007512 0.002264 2.00651 8.09586 9.16627 -0.009843 -0.003624 0.001160 5.91530 10.59741 9.38343 0.004810 -0.003241 -0.005580 6.17370 1.45245 3.14608 0.000917 0.000476 0.000436 10.45425 5.65356 9.00032 0.003023 0.013115 0.006170 12.98534 4.89133 5.20761 0.006233 -0.002893 -0.009559 8.74229 10.88628 6.93996 -0.000814 0.004630 0.000233 10.19548 9.68672 2.71835 -0.001270 0.002813 0.001151 1.34463 9.90840 11.91769 0.002366 -0.006047 0.001296 1.03581 5.26294 0.47125 -0.001292 -0.000435 0.003404 5.21350 10.36661 2.41972 -0.006915 -0.005764 -0.003332 5.36218 11.63031 4.55274 -0.002978 -0.014331 -0.006289 2.19247 9.21344 6.19157 0.003910 0.001832 -0.003940 2.05589 7.93761 4.06010 -0.009651 0.000863 0.002392 6.47509 11.56617 6.70511 -0.006327 0.008430 0.008358 7.49660 0.08910 7.71394 -0.004889 -0.002560 0.002124 3.58644 1.72704 8.50094 0.000523 -0.002396 0.001650 2.55774 13.14723 7.50102 0.009319 0.001748 0.003603 5.34202 6.19340 9.67612 0.007443 -0.000921 -0.004245 8.89419 3.30214 11.87463 0.000912 0.002809 0.012572 10.24163 7.70606 0.78372 -0.009105 0.001939 -0.005617 11.98336 9.44298 0.84700 -0.002852 0.001952 -0.000521 10.09975 11.47904 11.02661 0.010300 0.000436 -0.001070 8.36402 9.73189 10.92674 0.005530 0.002985 -0.001669 1.26481 11.84955 0.10607 -0.013501 0.001096 0.001777 1.82145 12.53593 2.43048 -0.000529 -0.000694 -0.012816 11.01884 13.06809 3.24752 0.007961 0.000860 -0.007036 10.46217 12.28289 0.97095 0.013441 0.001610 0.002518 1.47595 1.84236 7.60465 -0.007013 -0.009218 -0.002767 10.86202 12.22098 7.70457 -0.005200 0.003409 0.000675 9.74298 1.10972 11.94320 0.008684 0.000389 0.003546 9.10752 1.88661 0.72027 0.012167 -0.003307 -0.006884 13.23779 2.67321 1.63667 -0.019096 -0.005152 -0.004843 0.49367 1.85042 12.87294 0.000527 0.000274 0.010664 8.92803 4.06577 1.18060 0.000110 -0.000466 0.008944 7.01475 5.24708 2.22368 -0.006008 -0.003106 0.004676 8.45122 4.14063 6.12367 -0.006957 0.000346 0.002576 10.35182 2.90262 5.07101 -0.001567 0.003483 -0.004050 7.23522 9.10076 7.21303 -0.006043 -0.004558 -0.006364 3.11167 6.15765 7.17130 -0.006966 0.001638 0.002274 1.10363 10.14539 9.29136 0.010492 0.006230 0.001585 13.35266 12.14691 9.93654 0.010878 -0.007165 -0.000728 3.58925 0.32297 11.54121 -0.013313 -0.001420 -0.002094 4.74580 11.66652 11.04064 -0.002135 0.004937 0.002916 13.16777 3.36794 11.21824 0.004188 -0.002174 -0.010597 11.44453 3.42551 9.42496 0.005390 0.006863 -0.001890 1.17618 4.99876 6.91314 -0.006297 -0.003290 -0.004897 2.91220 4.40500 8.57161 0.003049 -0.001638 -0.004799 11.76874 7.28203 3.71681 -0.000531 0.001516 0.001614 9.69011 8.42597 8.22023 0.000460 0.003648 -0.007268 7.75427 10.64953 2.45046 0.005762 0.000058 0.007090 6.33573 12.54969 1.72958 0.002678 -0.003949 0.006768 7.82274 1.43591 5.00918 -0.004696 0.002084 -0.002341 9.25128 12.99869 5.73840 0.002403 0.000834 0.000140 3.97915 2.71979 3.03523 0.007462 0.003416 0.006572 2.80833 3.46427 0.95640 0.003458 -0.001496 0.003258 5.84780 1.53468 12.04991 -0.004587 -0.003441 -0.000820 7.03821 0.86314 0.62364 0.002532 -0.001493 -0.000850 11.20786 6.62392 10.33893 0.005661 -0.001514 0.004009 3.72961 2.87336 12.19691 -0.008595 0.001606 -0.005099 ----------------------------------------------------------------------------------- total drift: -0.012308 -0.062880 0.025865 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4467204445 eV energy without entropy= -1428.4954216257 energy(sigma->0) = -1428.46295417 d Force = 0.2599619E-03[ 0.201E-03, 0.319E-03] d Energy = 0.2707517E-03-0.108E-04 d Force = 0.5284498E+00[ 0.528E+00, 0.529E+00] d Ewald = 0.5284500E+00-0.166E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000271 1 .order -0.000260 -0.000319 -0.000201 (g-gl).g = 0.867E-03 g.g = 0.139E-02 gl.gl = 0.196E-02 g(Force) = 0.139E-02 g(Stress)= 0.000E+00 ortho = 0.619E-04 gamma = 0.44165 trial = 0.22545 opt step = 0.61244 (harmonic = 0.61244) maximal distance =0.00162993 next E = -1428.446882 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6451681E-04 (-0.1022187E-01) number of electron 692.0000075 magnetization augmentation part 29.5154980 magnetization free energy = -0.142844666146E+04 energy without entropy= -0.142849529020E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1856236E-03 (-0.2346115E-03) number of electron 692.0000075 magnetization augmentation part 29.5157630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9530 0.9530 free energy = -0.142844684708E+04 energy without entropy= -0.142849551892E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1468064E-04 (-0.6529441E-05) number of electron 692.0000075 magnetization augmentation part 29.5155663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 0.9943 1.9344 free energy = -0.142844683240E+04 energy without entropy= -0.142849545761E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 4) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.5748880E-06 (-0.3210801E-05) number of electron 692.0000075 magnetization augmentation part 29.5155663 magnetization free energy = -0.142844683183E+04 energy without entropy= -0.142849542693E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1078 2 -55.1911 3 -55.2106 4 -57.1284 5 -55.0512 6 -55.2576 7 -55.2732 8 -55.1583 9 -57.1983 10 -57.2186 11 -55.3136 12 -54.3931 13 -54.2742 14 -55.8247 15 -54.3300 16 -54.4455 17 -55.6380 18 -54.2172 19 -54.3176 20 -55.3599 21 -54.3744 22 -54.2095 23 -57.3818 24 -55.4909 25 -55.4865 26 -57.4214 27 -55.3896 28 -55.4964 29 -55.4619 30 -55.3092 31 -57.3592 32 -57.4083 33 -55.2781 34 -54.0796 35 -54.0308 36 -55.3906 37 -53.8392 38 -54.1012 39 -55.5352 40 -54.1022 41 -54.2678 42 -55.2147 43 -54.2298 44 -54.0901 45 -57.2683 46 -55.2944 47 -55.3723 48 -57.2566 49 -55.2396 50 -55.4443 51 -55.2167 52 -55.1617 53 -56.9030 54 -57.4545 55 -55.3325 56 -54.1675 57 -54.2549 58 -55.6606 59 -54.1408 60 -54.2329 61 -55.9367 62 -54.3384 63 -54.5146 64 -55.3604 65 -54.6260 66 -54.4691 67 -57.1717 68 -55.3508 69 -55.3536 70 -57.2395 71 -55.1970 72 -55.2980 73 -55.3412 74 -55.2719 75 -57.2783 76 -57.1338 77 -55.2658 78 -54.1311 79 -54.1839 80 -55.7107 81 -54.0961 82 -54.1465 83 -56.4161 84 -54.9840 85 -54.9818 86 -56.0006 87 -55.1459 88 -54.5840 89 -57.8318 90 -55.5627 91 -55.5672 92 -57.6755 93 -55.3741 94 -55.4037 95 -55.3847 96 -55.3660 97 -57.3109 98 -57.2549 99 -55.4082 100 -54.5040 101 -54.3897 102 -55.8216 103 -54.2720 104 -54.4798 105 -55.4196 106 -53.7477 107 -53.8114 108 -53.6074 109 -53.9378 110 -54.0064 111 -70.2354 112 -70.5764 113 -70.8646 114 -70.8259 115 -70.6443 116 -70.5263 117 -70.5494 118 -70.6518 119 -71.1427 120 -70.7624 121 -77.2210 122 -75.8023 123 -75.7744 124 -75.8987 125 -75.9557 126 -76.8175 127 -76.0570 128 -76.1428 129 -76.1075 130 -76.1159 131 -77.2620 132 -76.0505 133 -75.8932 134 -75.4867 135 -75.7269 136 -77.1578 137 -75.7992 138 -75.9772 139 -75.9633 140 -75.8403 141 -77.0877 142 -76.6578 143 -76.4043 144 -76.0257 145 -75.9448 146 -37.9111 147 -38.0667 148 -37.5809 149 -37.5898 150 -37.7112 151 -37.7218 152 -37.4405 153 -37.4714 154 -37.7168 155 -37.6121 156 -38.3667 157 -38.1708 158 -37.2381 159 -37.3696 160 -36.9151 161 -37.2376 162 -37.2882 163 -37.3823 164 -37.5381 165 -37.3992 166 -38.2437 167 -38.0788 168 -37.2062 169 -37.6746 170 -37.3696 171 -37.3964 172 -37.5748 173 -37.6775 174 -37.9902 175 -37.8218 176 -38.1419 177 -38.2290 178 -37.2306 179 -37.6411 180 -37.3340 181 -37.1601 182 -37.8264 183 -38.0682 184 -38.1498 185 -37.7089 186 -38.2914 187 -38.3271 188 -37.6655 189 -37.7022 190 -37.5591 191 -37.7766 192 -36.8408 193 -37.0060 194 -37.2962 195 -37.5416 196 -39.8214 197 -36.7728 E-fermi : -0.3466 XC(G=0): -7.3942 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9530 2.00000 2 -22.6414 2.00000 3 -22.6217 2.00000 4 -22.5867 2.00000 5 -22.5837 2.00000 6 -22.5412 2.00000 7 -22.5169 2.00000 8 -22.4943 2.00000 9 -22.4292 2.00000 10 -22.3989 2.00000 11 -22.3549 2.00000 12 -22.3489 2.00000 13 -22.3029 2.00000 14 -22.2415 2.00000 15 -22.1845 2.00000 16 -22.0586 2.00000 17 -22.0526 2.00000 18 -21.9335 2.00000 19 -21.8841 2.00000 20 -21.8446 2.00000 21 -21.8297 2.00000 22 -21.8090 2.00000 23 -21.7542 2.00000 24 -21.6991 2.00000 25 -21.4715 2.00000 26 -20.2415 2.00000 27 -19.9114 2.00000 28 -19.8473 2.00000 29 -19.8381 2.00000 30 -19.7318 2.00000 31 -19.6939 2.00000 32 -19.6850 2.00000 33 -19.6535 2.00000 34 -19.6101 2.00000 35 -19.3420 2.00000 36 -18.1256 2.00000 37 -18.0586 2.00000 38 -17.9314 2.00000 39 -17.8924 2.00000 40 -17.7057 2.00000 41 -17.2431 2.00000 42 -17.0877 2.00000 43 -17.0716 2.00000 44 -16.9330 2.00000 45 -16.8580 2.00000 46 -16.8014 2.00000 47 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146 -8.0995 2.00000 147 -8.0623 2.00000 148 -8.0357 2.00000 149 -7.9728 2.00000 150 -7.8622 2.00000 151 -7.8204 2.00000 152 -7.8034 2.00000 153 -7.7532 2.00000 154 -7.7380 2.00000 155 -7.6671 2.00000 156 -7.6258 2.00000 157 -7.5817 2.00000 158 -7.5291 2.00000 159 -7.4866 2.00000 160 -7.3790 2.00000 161 -7.3464 2.00000 162 -7.3008 2.00000 163 -7.2550 2.00000 164 -7.1699 2.00000 165 -7.1501 2.00000 166 -7.1119 2.00000 167 -7.0976 2.00000 168 -7.0772 2.00000 169 -7.0735 2.00000 170 -7.0600 2.00000 171 -7.0071 2.00000 172 -6.9847 2.00000 173 -6.9718 2.00000 174 -6.9597 2.00000 175 -6.9200 2.00000 176 -6.8874 2.00000 177 -6.8658 2.00000 178 -6.8435 2.00000 179 -6.8081 2.00000 180 -6.7757 2.00000 181 -6.7666 2.00000 182 -6.7510 2.00000 183 -6.7003 2.00000 184 -6.6908 2.00000 185 -6.6419 2.00000 186 -6.6389 2.00000 187 -6.6162 2.00000 188 -6.5922 2.00000 189 -6.5409 2.00000 190 -6.5261 2.00000 191 -6.4727 2.00000 192 -6.4331 2.00000 193 -6.4122 2.00000 194 -6.3923 2.00000 195 -6.3516 2.00000 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0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.142 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.303 0.005 -0.003 8.419 -0.008 0.004 -0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004 -0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393 0.004 0.006 8.419 -0.008 0.004 -18.606 0.013 -0.004 0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011 0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.565 total augmentation occupancy for first ion, spin component: 1 9.124 -4.356 -0.451 -0.030 -0.313 -0.105 -0.003 -0.070 -4.356 2.232 0.285 0.051 0.240 0.067 0.003 0.046 -0.451 0.285 1.885 -0.199 0.247 0.204 -0.039 0.035 -0.030 0.051 -0.199 1.398 0.208 -0.039 0.119 0.027 -0.313 0.240 0.247 0.208 1.528 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6823548 -14.2386804 -17.1119609 1.2385324 -1.3316148 4.0394488 in kB -12.3067912 -9.3795706 -11.2723119 0.8158693 -0.8771863 2.6609415 external PRESSURE = -10.9862246 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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entropy= -1428.4954269254 energy(sigma->0) = -1428.46303019 d Force = 0.9915473E-04[-0.147E-03, 0.346E-03] d Energy = 0.1113828E-03-0.122E-04 d Force = 0.9064635E+00[ 0.906E+00, 0.907E+00] d Ewald = 0.9064622E+00 0.136E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2482993E-05 (-0.9126897E-03) number of electron 692.0000075 magnetization augmentation part 29.5154539 magnetization free energy = -0.142844682992E+04 energy without entropy= -0.142849541312E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1669377E-04 (-0.2145998E-04) number of electron 692.0000075 magnetization augmentation part 29.5154172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9018 0.9018 free energy = -0.142844684661E+04 energy without entropy= -0.142849542121E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 3) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1819011E-05 (-0.5193258E-06) number of electron 692.0000075 magnetization augmentation part 29.5154172 magnetization free energy = -0.142844684479E+04 energy without 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3903.46337 29.20073 -2994.68586 -181.79875 2236.18084 1115.47556 Hartree 5943.36699 9598.07874 6491.05450 -314.24679 1139.18015 210.23067 E(xc) -2773.01019 -2774.66993 -2772.38578 1.05054 5.74781 4.85716 Local -10681.93824-18357.37958-12191.54401 524.01085 -3305.09521 -1246.38909 n-local -1259.88798 -1259.12913 -1258.42862 -8.18117 -0.02468 -5.04954 augment 137.04743 139.31843 140.78764 -0.38847 2.32327 0.22710 Kinetic 11614.36427 11705.53234 11663.27423 -19.19358 -79.64185 -75.32013 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.7035565 -14.2308592 -17.1103399 1.2526385 -1.3296699 4.0317193 in kB -12.3207576 -9.3744185 -11.2712441 0.8251616 -0.8759051 2.6558498 external PRESSURE = -10.9888067 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.486E+02 -.135E+02 -.765E+02 0.521E+02 0.147E+02 0.788E+02 -.355E+01 -.115E+01 -.227E+01 0.466E-03 0.297E-03 0.348E-03 -.553E+02 0.700E+02 -.962E+02 0.559E+02 -.706E+02 0.968E+02 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3.38240 3.06215 -0.004586 0.003469 -0.000509 8.79593 4.02773 2.25867 -0.000048 -0.003723 -0.001135 7.72904 4.70959 2.84900 -0.003561 0.003871 0.002564 7.59705 4.75063 4.23520 0.007284 -0.001906 -0.011837 8.54085 4.09123 5.03591 -0.005729 0.006123 0.001906 9.60244 3.40637 4.45790 -0.001491 -0.000728 0.000817 5.36477 5.37905 5.40198 -0.011138 -0.013943 -0.006378 5.09555 6.52023 6.35054 0.004331 0.001280 -0.004023 6.20596 7.37314 6.33696 0.002639 0.003729 0.001088 7.14238 6.88456 5.30290 -0.006483 -0.003495 0.003793 6.36024 8.45068 7.20635 0.000288 -0.013939 -0.014241 5.29641 8.65671 8.07204 -0.008696 -0.000573 -0.000052 4.14094 7.87363 8.03535 -0.000215 -0.004369 -0.006445 4.00787 6.77311 7.18605 -0.006198 0.000703 0.001855 3.14457 8.49629 8.95059 -0.045695 -0.006952 0.015283 5.10283 9.75524 9.04808 0.012395 0.018100 0.009107 3.04492 10.78617 10.02245 -0.003782 -0.011657 -0.004946 1.68225 10.94490 9.74748 0.001028 0.003691 0.008241 1.01855 12.11743 10.09744 -0.000013 0.003030 0.000249 1.72779 13.19421 10.63690 -0.001423 0.004349 0.003700 3.05604 12.99308 11.02744 -0.010029 -0.002439 -0.004324 3.70719 11.79211 10.74702 0.000950 -0.003225 -0.001002 1.49350 3.64953 10.05151 -0.023318 0.001289 -0.028766 0.09427 3.07022 10.20707 0.003037 -0.000974 0.000866 12.50087 3.59398 9.22033 -0.001114 0.006707 -0.016711 12.89860 4.30067 8.13684 -0.009480 -0.011591 0.011745 0.90355 4.52557 7.85676 0.004297 -0.000705 -0.002019 1.86010 4.18862 8.75119 0.004159 -0.013998 -0.001391 11.01256 5.86300 7.92477 0.005140 0.008312 -0.013960 10.81613 6.99446 7.01398 0.001761 -0.007203 -0.006338 11.46000 6.70787 5.80101 -0.003385 -0.005450 -0.001895 12.23848 5.45765 5.98539 -0.028765 0.017256 0.017661 11.33907 7.53444 4.68673 -0.002990 -0.008680 0.008030 10.58629 8.68354 4.90399 -0.005696 0.000912 0.001141 10.06699 9.01762 6.15677 -0.002314 -0.011254 0.002733 10.13993 8.18037 7.25768 -0.003905 -0.000180 -0.002551 9.29383 10.26680 6.03323 -0.014965 0.012711 0.013829 10.05379 9.66764 3.92617 0.001065 0.001461 -0.020721 8.57281 11.69749 4.15101 -0.003480 0.005637 -0.004268 7.77941 11.58765 3.00484 0.000903 0.003128 0.003743 6.98974 12.66140 2.59347 -0.005428 0.008069 -0.003972 6.99637 0.37762 3.34066 0.002466 -0.000316 0.004270 7.83365 0.49993 4.45499 -0.001904 0.004120 -0.003216 8.62259 12.90750 4.85520 -0.000095 -0.001906 0.001712 5.55283 1.73697 1.94275 0.001148 0.001006 0.009875 4.36640 2.46839 2.04704 0.008793 -0.003146 0.003349 3.72514 2.87750 0.88093 -0.001821 0.001713 -0.001188 4.24795 2.55060 13.09704 -0.001041 -0.001347 -0.005838 5.43037 1.81557 13.01711 -0.004853 0.000908 -0.000376 6.10292 1.41578 0.69997 -0.001506 -0.000668 0.001834 11.99058 6.87689 10.95084 -0.001329 -0.003283 0.000088 3.38755 8.48940 1.84046 -0.005073 -0.004280 -0.000098 6.16384 2.14911 8.83366 0.009455 0.000713 0.005182 8.35338 7.44677 12.36728 0.010535 0.012142 0.003651 13.33013 13.01708 4.39362 0.000472 0.000595 0.000534 12.21584 1.05478 10.89865 0.011434 0.003164 -0.010796 6.67327 5.63098 4.88908 0.009572 -0.000185 -0.005023 3.74757 9.66147 9.48879 -0.002629 -0.002630 -0.005796 11.97844 5.02542 7.33007 -0.001677 -0.005603 -0.000149 9.26481 10.57844 4.67053 -0.001479 -0.000865 0.005601 3.76187 11.09643 6.72351 -0.001757 0.000970 0.002126 12.10565 4.86197 12.11100 -0.003915 0.000230 0.005857 12.46047 8.97816 10.07139 -0.000717 -0.003268 0.001310 3.08188 6.24172 2.45148 -0.000875 0.014019 -0.003266 3.31743 10.48639 0.60331 0.003155 -0.018027 0.003099 12.20518 11.48291 12.63719 0.004416 0.001856 -0.010557 7.71763 1.04311 10.20570 0.001847 -0.002822 0.012137 4.78734 3.82539 7.95921 0.011715 -0.001628 0.011636 9.70776 5.75265 13.29579 0.036227 -0.010941 0.031145 6.44448 8.42203 11.39009 -0.012089 0.016033 -0.005903 10.88774 2.76453 2.61461 0.002517 0.001096 0.008422 11.89741 11.28047 5.04827 -0.003846 -0.004466 -0.002237 1.51111 1.27517 4.57911 0.004392 0.004504 -0.004319 10.28460 13.31309 10.30795 0.002782 0.002989 -0.007198 2.25574 3.72764 11.02069 0.034501 0.005476 0.028691 1.23403 1.01560 10.83484 0.003318 -0.000382 0.001070 4.66313 4.43117 5.11555 0.001736 0.016091 0.004030 8.13415 7.44297 4.85504 0.018250 0.010754 -0.004325 2.00616 8.09549 9.16651 0.016170 0.005647 -0.004023 5.91522 10.59754 9.38351 -0.009284 -0.020071 -0.012270 6.17382 1.45273 3.14610 -0.000158 0.002078 0.000601 10.45423 5.65342 9.00021 -0.001518 0.010651 0.016170 12.98493 4.89119 5.20744 0.026558 -0.019247 -0.030477 8.74251 10.88639 6.94022 0.005632 -0.003030 -0.011446 10.19555 9.68692 2.71824 -0.002769 0.001634 0.018447 1.34467 9.90808 11.91762 0.002217 -0.004290 0.000717 1.03574 5.26276 0.47143 -0.001490 -0.001387 0.003992 5.21352 10.36644 2.42000 -0.002071 -0.002384 -0.008228 5.36210 11.63004 4.55289 0.002161 -0.007753 -0.004625 2.19222 9.21368 6.19151 0.003594 0.001383 -0.003597 2.05563 7.93779 4.06005 -0.006566 0.004143 0.002440 6.47494 11.56627 6.70540 -0.001038 0.002261 0.005461 7.49663 0.08905 7.71411 0.000598 -0.003046 0.002105 3.58678 1.72709 8.50111 0.000657 -0.002193 0.001715 2.55784 13.14729 7.50127 0.010790 0.002708 0.003574 5.34235 6.19345 9.67578 0.007134 -0.000067 -0.003913 8.89403 3.30224 11.87529 -0.001717 0.004092 0.010784 10.24153 7.70652 0.78375 -0.008527 0.000692 -0.003794 11.98335 9.44315 0.84694 -0.001752 0.002117 0.000929 10.10016 11.47887 11.02605 0.010024 0.000926 -0.000652 8.36439 9.73193 10.92637 0.005675 0.002576 -0.001069 1.26503 11.84958 0.10593 -0.011570 0.000696 0.001861 1.82172 12.53596 2.43037 0.003226 -0.000469 -0.010452 11.01934 13.06813 3.24727 0.004620 0.001594 -0.004778 10.46263 12.28304 0.97066 0.013508 0.001450 0.003540 1.47595 1.84239 7.60456 -0.007147 -0.009205 -0.001683 10.86194 12.22133 7.70439 -0.007021 0.000959 0.000250 9.74303 1.10958 11.94335 0.006264 -0.001011 0.000880 9.10759 1.88633 0.72051 0.016932 -0.002628 -0.008285 13.23770 2.67284 1.63658 -0.015113 -0.003745 -0.003414 0.49360 1.85018 12.87283 -0.000700 -0.000150 0.010043 8.92796 4.06584 1.18072 0.001327 -0.001787 0.004953 7.01468 5.24683 2.22346 -0.007143 -0.002284 0.001758 8.45106 4.14057 6.12355 -0.007651 0.000742 -0.000903 10.35178 2.90286 5.07113 -0.005798 0.005684 -0.007175 7.23503 9.10059 7.21272 -0.006753 -0.003846 -0.004845 3.11126 6.15770 7.17122 -0.004492 0.002524 0.001966 1.10371 10.14548 9.29164 0.004625 -0.001145 -0.002934 13.35272 12.14708 9.93652 0.010544 -0.007501 -0.001014 3.58916 0.32287 11.54119 -0.010325 -0.000222 -0.000543 4.74564 11.66638 11.04095 -0.002473 0.003465 0.001678 13.16800 3.36788 11.21815 0.003897 -0.001883 -0.010376 11.44450 3.42564 9.42512 0.001682 0.005420 -0.000638 1.17596 4.99833 6.91271 -0.006175 -0.004034 -0.001848 2.91237 4.40484 8.57113 -0.004295 -0.003417 -0.004048 11.76878 7.28197 3.71679 -0.000530 0.001448 0.000592 9.69028 8.42589 8.22026 -0.000131 0.003108 -0.005749 7.75409 10.64978 2.45069 0.005624 -0.002809 0.004873 6.33568 12.54984 1.72979 0.003654 -0.003824 0.007781 7.82291 1.43602 5.00927 -0.004905 0.003178 -0.001779 9.25125 12.99890 5.73852 0.002469 0.000187 -0.000075 3.97933 2.72032 3.03519 0.005844 0.004094 0.010319 2.80828 3.46449 0.95644 0.005058 -0.002623 0.003401 5.84738 1.53441 12.04996 -0.004194 -0.003196 0.000505 7.03813 0.86325 0.62365 0.004010 -0.002683 -0.000674 11.20792 6.62375 10.33926 0.001133 -0.003133 0.000331 3.72925 2.87322 12.19682 -0.006871 0.000514 -0.002376 ----------------------------------------------------------------------------------- total drift: -0.007603 -0.059644 0.028204 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4468447939 eV energy without entropy= -1428.4954206429 energy(sigma->0) = -1428.46303674 d Force = 0.1910619E-04[-0.579E-05, 0.440E-04] d Energy = 0.1296665E-04 0.614E-05 d Force =-0.2707758E+00[-0.271E+00,-0.271E+00] d Ewald =-0.2707759E+00 0.752E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1488026E-03 (-0.2240534E-02) number of electron 692.0000075 magnetization augmentation part 29.5155223 magnetization free energy = -0.142844699542E+04 energy without entropy= -0.142849555132E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.4174933E-04 (-0.5166757E-04) number of electron 692.0000075 magnetization augmentation part 29.5156651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8912 0.8912 free energy = -0.142844703716E+04 energy without entropy= -0.142849561199E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 3) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.3250403E-05 (-0.1099080E-05) number of electron 692.0000075 magnetization augmentation part 29.5156651 magnetization free energy = -0.142844703391E+04 energy without entropy= -0.142849560105E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1082 2 -55.1912 3 -55.2105 4 -57.1282 5 -55.0509 6 -55.2575 7 -55.2732 8 -55.1586 9 -57.1981 10 -57.2185 11 -55.3136 12 -54.3934 13 -54.2746 14 -55.8253 15 -54.3304 16 -54.4458 17 -55.6383 18 -54.2175 19 -54.3181 20 -55.3601 21 -54.3745 22 -54.2096 23 -57.3814 24 -55.4909 25 -55.4863 26 -57.4215 27 -55.3893 28 -55.4965 29 -55.4620 30 -55.3092 31 -57.3592 32 -57.4086 33 -55.2785 34 -54.0795 35 -54.0309 36 -55.3909 37 -53.8393 38 -54.1014 39 -55.5353 40 -54.1023 41 -54.2681 42 -55.2150 43 -54.2292 44 -54.0894 45 -57.2681 46 -55.2945 47 -55.3724 48 -57.2568 49 -55.2396 50 -55.4444 51 -55.2167 52 -55.1616 53 -56.9034 54 -57.4547 55 -55.3328 56 -54.1675 57 -54.2544 58 -55.6605 59 -54.1405 60 -54.2328 61 -55.9367 62 -54.3385 63 -54.5150 64 -55.3605 65 -54.6257 66 -54.4688 67 -57.1720 68 -55.3504 69 -55.3530 70 -57.2390 71 -55.1961 72 -55.2973 73 -55.3407 74 -55.2718 75 -57.2788 76 -57.1333 77 -55.2660 78 -54.1315 79 -54.1842 80 -55.7106 81 -54.0963 82 -54.1467 83 -56.4162 84 -54.9847 85 -54.9823 86 -56.0011 87 -55.1465 88 -54.5848 89 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167 -38.0781 168 -37.2059 169 -37.6745 170 -37.3698 171 -37.3960 172 -37.5751 173 -37.6780 174 -37.9900 175 -37.8216 176 -38.1414 177 -38.2295 178 -37.2312 179 -37.6418 180 -37.3341 181 -37.1605 182 -37.8269 183 -38.0688 184 -38.1501 185 -37.7092 186 -38.2912 187 -38.3274 188 -37.6649 189 -37.7023 190 -37.5593 191 -37.7767 192 -36.8405 193 -37.0062 194 -37.2955 195 -37.5409 196 -39.8218 197 -36.7724 E-fermi : -0.3465 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9511 2.00000 2 -22.6412 2.00000 3 -22.6226 2.00000 4 -22.5862 2.00000 5 -22.5843 2.00000 6 -22.5380 2.00000 7 -22.5170 2.00000 8 -22.4949 2.00000 9 -22.4249 2.00000 10 -22.3986 2.00000 11 -22.3544 2.00000 12 -22.3503 2.00000 13 -22.3056 2.00000 14 -22.2421 2.00000 15 -22.1846 2.00000 16 -22.0588 2.00000 17 -22.0483 2.00000 18 -21.9358 2.00000 19 -21.8835 2.00000 20 -21.8473 2.00000 21 -21.8337 2.00000 22 -21.8103 2.00000 23 -21.7553 2.00000 24 -21.6992 2.00000 25 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10.45421 5.65340 9.00024 0.000640 0.011100 0.012140 12.98483 4.89100 5.20715 0.016680 -0.012937 -0.020956 8.74268 10.88645 6.94032 0.003237 0.000053 -0.008105 10.19558 9.68705 2.71828 -0.001334 0.001255 0.011465 1.34470 9.90784 11.91757 0.002101 -0.003224 0.000269 1.03568 5.26264 0.47156 -0.001547 -0.001061 0.003948 5.21352 10.36632 2.42013 -0.000216 -0.000767 -0.009138 5.36207 11.62982 4.55297 0.005096 -0.003871 -0.003464 2.19208 9.21385 6.19144 0.003148 0.001115 -0.003278 2.05543 7.93793 4.06003 -0.004932 0.005850 0.002139 6.47483 11.56635 6.70561 0.001388 -0.000580 0.004197 7.49666 0.08899 7.71423 0.003363 -0.003512 0.002177 3.58699 1.72711 8.50123 0.000990 -0.002202 0.001994 2.55796 13.14734 7.50144 0.009919 0.003169 0.003717 5.34259 6.19348 9.67555 0.007173 0.000433 -0.003750 8.89392 3.30233 11.87577 -0.003719 0.005153 0.009646 10.24142 7.70682 0.78375 -0.008355 -0.001164 -0.001880 11.98334 9.44327 0.84691 -0.000571 0.002245 0.002327 10.10047 11.47877 11.02569 0.009878 0.000364 0.000043 8.36466 9.73197 10.92613 0.004624 0.002127 -0.001784 1.26510 11.84961 0.10586 -0.009434 0.000388 0.001810 1.82190 12.53598 2.43024 0.004184 -0.000350 -0.009283 11.01969 13.06816 3.24709 0.002680 0.001926 -0.003708 10.46299 12.28314 0.97050 0.011605 0.001204 0.003575 1.47591 1.84236 7.60449 -0.005648 -0.008074 -0.001114 10.86185 12.22157 7.70427 -0.006284 0.000860 -0.000202 9.74310 1.10948 11.94345 0.004668 -0.001495 0.000426 9.10774 1.88613 0.72061 0.016828 -0.002338 -0.008039 13.23756 2.67258 1.63651 -0.011283 -0.002459 -0.001742 0.49356 1.85002 12.87283 -0.001333 -0.000392 0.009615 8.92792 4.06588 1.18083 0.002098 -0.002467 0.001771 7.01460 5.24666 2.22334 -0.007336 -0.002025 0.000243 8.45091 4.14054 6.12348 -0.008328 0.001254 -0.002266 10.35171 2.90305 5.07116 -0.006730 0.005896 -0.007843 7.23487 9.10046 7.21249 -0.006608 -0.003239 -0.004190 3.11097 6.15775 7.17117 -0.003236 0.002966 0.001587 1.10380 10.14553 9.29180 0.001481 -0.004032 -0.004730 13.35283 12.14714 9.93651 0.008375 -0.007472 -0.001608 3.58905 0.32280 11.54118 -0.008567 0.000063 0.000089 4.74553 11.66632 11.04115 -0.002048 0.002387 0.001155 13.16817 3.36783 11.21803 0.003212 -0.001034 -0.008585 11.44449 3.42575 9.42522 -0.000298 0.004631 -0.000162 1.17578 4.99804 6.91242 -0.005946 -0.004351 -0.000642 2.91244 4.40471 8.57081 -0.007688 -0.004859 -0.003370 11.76879 7.28195 3.71678 -0.000840 0.001209 0.000881 9.69039 8.42586 8.22025 -0.000713 0.002641 -0.004139 7.75401 10.64991 2.45087 0.005352 -0.003849 0.003913 6.33567 12.54991 1.72997 0.002662 -0.003628 0.006471 7.82299 1.43612 5.00932 -0.004898 0.003466 -0.001702 9.25125 12.99903 5.73860 0.002340 -0.000251 -0.000442 3.97947 2.72068 3.03523 0.005583 0.004120 0.010746 2.80828 3.46461 0.95649 0.005040 -0.002584 0.003587 5.84709 1.53422 12.04999 -0.003764 -0.003200 0.001148 7.03811 0.86330 0.62364 0.004100 -0.002916 -0.000484 11.20796 6.62362 10.33947 -0.001859 -0.004147 -0.002209 3.72898 2.87313 12.19676 -0.005833 -0.000267 -0.000835 ----------------------------------------------------------------------------------- total drift: -0.013663 -0.058311 0.029435 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4470339145 eV energy without entropy= -1428.4956010480 energy(sigma->0) = -1428.46322296 d Force = 0.1908373E-03[ 0.164E-03, 0.217E-03] d Energy = 0.1891206E-03 0.172E-05 d Force = 0.4319273E+00[ 0.432E+00, 0.432E+00] d Ewald = 0.4319272E+00 0.147E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000189 1 .order -0.000191 -0.000217 -0.000164 (g-gl).g = 0.196E-02 g.g = 0.173E-02 gl.gl = 0.139E-02 g(Force) = 0.173E-02 g(Stress)= 0.000E+00 ortho = 0.501E-04 gamma = 1.41618 trial = 0.12084 opt step = 0.48335 (harmonic = 0.49476) maximal distance =0.00210477 next E = -1428.447290 (d E = -0.00045) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.9236577E-04 (-0.1992367E-01) number of electron 692.0000075 magnetization augmentation part 29.5155986 magnetization free energy = -0.142844694480E+04 energy without entropy= -0.142849545389E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3483657E-03 (-0.4402672E-03) number of electron 692.0000075 magnetization augmentation part 29.5161302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9431 0.9431 free energy = -0.142844729316E+04 energy without entropy= -0.142849586879E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.2477812E-04 (-0.1193454E-04) number of electron 692.0000075 magnetization augmentation part 29.5157884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4446 0.9923 1.8969 free energy = -0.142844726839E+04 energy without entropy= -0.142849583373E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 4) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.5101101E-06 (-0.5878126E-05) number of electron 692.0000075 magnetization augmentation part 29.5157884 magnetization free energy = -0.142844726890E+04 energy without entropy= -0.142849581062E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1070 2 -55.1897 3 -55.2093 4 -57.1286 5 -55.0501 6 -55.2564 7 -55.2723 8 -55.1572 9 -57.1982 10 -57.2178 11 -55.3129 12 -54.3927 13 -54.2735 14 -55.8249 15 -54.3297 16 -54.4455 17 -55.6386 18 -54.2170 19 -54.3174 20 -55.3598 21 -54.3746 22 -54.2099 23 -57.3812 24 -55.4914 25 -55.4864 26 -57.4233 27 -55.3899 28 -55.4975 29 -55.4629 30 -55.3100 31 -57.3596 32 -57.4098 33 -55.2789 34 -54.0796 35 -54.0310 36 -55.3909 37 -53.8399 38 -54.1018 39 -55.5342 40 -54.1011 41 -54.2668 42 -55.2141 43 -54.2285 44 -54.0889 45 -57.2686 46 -55.2947 47 -55.3722 48 -57.2570 49 -55.2389 50 -55.4439 51 -55.2163 52 -55.1620 53 -56.9026 54 -57.4555 55 -55.3317 56 -54.1659 57 -54.2534 58 -55.6601 59 -54.1393 60 -54.2317 61 -55.9364 62 -54.3368 63 -54.5138 64 -55.3598 65 -54.6255 66 -54.4686 67 -57.1731 68 -55.3505 69 -55.3527 70 -57.2399 71 -55.1966 72 -55.2976 73 -55.3403 74 -55.2714 75 -57.2784 76 -57.1350 77 -55.2652 78 -54.1301 79 -54.1837 80 -55.7102 81 -54.0963 82 -54.1464 83 -56.4178 84 -54.9865 85 -54.9832 86 -56.0018 87 -55.1481 88 -54.5866 89 -57.8324 90 -55.5635 91 -55.5683 92 -57.6761 93 -55.3749 94 -55.4043 95 -55.3851 96 -55.3663 97 -57.3110 98 -57.2555 99 -55.4073 100 -54.5034 101 -54.3890 102 -55.8209 103 -54.2714 104 -54.4794 105 -55.4190 106 -53.7471 107 -53.8110 108 -53.6068 109 -53.9371 110 -54.0059 111 -70.2365 112 -70.5733 113 -70.8641 114 -70.8306 115 -70.6450 116 -70.5252 117 -70.5492 118 -70.6484 119 -71.1452 120 -70.7600 121 -77.2216 122 -75.8012 123 -75.7751 124 -75.9014 125 -75.9580 126 -76.8161 127 -76.0552 128 -76.1475 129 -76.1013 130 -76.1138 131 -77.2627 132 -76.0500 133 -75.8926 134 -75.4872 135 -75.7236 136 -77.1574 137 -75.8032 138 -75.9767 139 -75.9672 140 -75.8459 141 -77.0863 142 -76.6568 143 -76.3989 144 -76.0278 145 -75.9487 146 -37.9116 147 -38.0661 148 -37.5826 149 -37.5939 150 -37.7120 151 -37.7203 152 -37.4435 153 -37.4745 154 -37.7168 155 -37.6131 156 -38.3660 157 -38.1680 158 -37.2397 159 -37.3716 160 -36.9150 161 -37.2395 162 -37.2891 163 -37.3829 164 -37.5382 165 -37.3995 166 -38.2450 167 -38.0785 168 -37.2063 169 -37.6733 170 -37.3719 171 -37.3952 172 -37.5759 173 -37.6789 174 -37.9891 175 -37.8202 176 -38.1419 177 -38.2285 178 -37.2349 179 -37.6431 180 -37.3349 181 -37.1610 182 -37.8295 183 -38.0716 184 -38.1499 185 -37.7078 186 -38.2912 187 -38.3286 188 -37.6663 189 -37.7033 190 -37.5593 191 -37.7763 192 -36.8407 193 -37.0055 194 -37.2937 195 -37.5411 196 -39.8257 197 -36.7711 E-fermi : -0.3461 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9479 2.00000 2 -22.6403 2.00000 3 -22.6227 2.00000 4 -22.5883 2.00000 5 -22.5853 2.00000 6 -22.5332 2.00000 7 -22.5161 2.00000 8 -22.4961 2.00000 9 -22.4179 2.00000 10 -22.3983 2.00000 11 -22.3543 2.00000 12 -22.3515 2.00000 13 -22.3084 2.00000 14 -22.2382 2.00000 15 -22.1848 2.00000 16 -22.0595 2.00000 17 -22.0411 2.00000 18 -21.9403 2.00000 19 -21.8818 2.00000 20 -21.8512 2.00000 21 -21.8398 2.00000 22 -21.8127 2.00000 23 -21.7569 2.00000 24 -21.6998 2.00000 25 -21.4605 2.00000 26 -20.2408 2.00000 27 -19.9114 2.00000 28 -19.8483 2.00000 29 -19.8372 2.00000 30 -19.7310 2.00000 31 -19.6930 2.00000 32 -19.6833 2.00000 33 -19.6530 2.00000 34 -19.6096 2.00000 35 -19.3442 2.00000 36 -18.1262 2.00000 37 -18.0587 2.00000 38 -17.9324 2.00000 39 -17.8911 2.00000 40 -17.7052 2.00000 41 -17.2440 2.00000 42 -17.0884 2.00000 43 -17.0723 2.00000 44 -16.9334 2.00000 45 -16.8584 2.00000 46 -16.8020 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 10.142 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.303 0.005 -0.003 8.418 -0.008 0.004 -0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004 -0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393 0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004 0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011 0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.565 total augmentation occupancy for first ion, spin component: 1 9.126 -4.358 -0.451 -0.030 -0.313 -0.105 -0.003 -0.070 -4.358 2.233 0.285 0.051 0.240 0.067 0.003 0.046 -0.451 0.285 1.886 -0.200 0.247 0.204 -0.039 0.035 -0.030 0.051 -0.200 1.399 0.208 -0.039 0.119 0.027 -0.313 0.240 0.247 0.208 1.528 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6293297 -14.2409548 -17.0975578 1.3381835 -1.3143738 4.0775475 in kB -12.2718615 -9.3810689 -11.2628240 0.8815133 -0.8658290 2.6860386 external PRESSURE = -10.9719181 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.52993 5.98384 11.86748 0.009872 -0.009973 0.017125 0.29189 6.68208 12.46713 -0.001692 -0.000437 -0.001439 0.37952 7.95651 11.88880 -0.002105 -0.008307 -0.000359 12.70355 8.07196 10.85707 0.008392 -0.002624 0.008046 1.30336 8.89939 12.32449 0.000274 -0.004144 0.000912 2.11584 8.48305 13.37232 0.003101 -0.005196 0.009414 2.03987 7.20030 0.46326 0.004867 0.004333 0.008153 1.13188 6.24812 0.01663 -0.002443 0.000471 -0.000862 2.88626 7.17056 1.68349 0.000739 0.017234 -0.000731 3.00955 9.31303 0.74401 -0.005239 -0.010242 0.001762 3.64379 9.06893 3.11454 -0.011035 -0.004676 0.005458 4.57533 10.09539 3.25827 -0.012111 -0.016891 -0.004918 4.65580 10.80736 4.45583 -0.004849 -0.008524 -0.002220 3.80045 10.47097 5.50274 -0.002759 0.002979 0.001518 2.87187 9.43136 5.36707 -0.000857 0.000136 -0.003956 2.79397 8.73077 4.17741 -0.003853 -0.005219 -0.005370 4.44367 12.27031 7.02279 -0.008940 0.001463 -0.003379 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-0.001741 0.000780 0.002005 9.69071 8.42577 8.22021 -0.002440 0.001414 0.000782 7.75377 10.65033 2.45139 0.004497 -0.006867 0.000720 6.33565 12.55013 1.73050 -0.000352 -0.003023 0.002364 7.82323 1.43639 5.00947 -0.005069 0.005154 -0.000889 9.25125 12.99942 5.73883 0.002143 -0.001608 -0.001221 3.97991 2.72176 3.03534 0.004243 0.003885 0.012698 2.80827 3.46498 0.95663 0.004651 -0.002525 0.004168 5.84621 1.53365 12.05010 -0.002700 -0.002790 0.003854 7.03803 0.86346 0.62364 0.003873 -0.003394 0.000021 11.20809 6.62323 10.34009 -0.011659 -0.007282 -0.010334 3.72817 2.87288 12.19655 -0.002231 -0.002585 0.004094 ----------------------------------------------------------------------------------- total drift: -0.013942 -0.051594 0.024062 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4472688968 eV energy without entropy= -1428.4958106190 energy(sigma->0) = -1428.46344947 d Force = 0.1961737E-03[-0.101E-03, 0.493E-03] d Energy = 0.2349823E-03-0.388E-04 d Force = 0.1296108E+01[ 0.130E+01, 0.130E+01] d Ewald = 0.1296108E+01-0.174E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1687379E-03 (-0.4892262E-02) number of electron 692.0000075 magnetization augmentation part 29.5154276 magnetization free energy = -0.142844743712E+04 energy without entropy= -0.142849593755E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.8511334E-04 (-0.1080637E-03) number of electron 692.0000075 magnetization augmentation part 29.5157585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9180 0.9180 free energy = -0.142844752224E+04 energy without entropy= -0.142849602883E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 3) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.6246897E-05 (-0.2666768E-05) number of electron 692.0000075 magnetization augmentation part 29.5157585 magnetization free energy = -0.142844751599E+04 energy without 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3908.19457 26.68995 -2989.77421 -179.51562 2235.52420 1116.89484 Hartree 5940.13432 9596.03590 6493.93976 -313.40206 1139.16777 210.80656 E(xc) -2773.02961 -2774.68509 -2772.38613 1.05714 5.74414 4.86109 Local -10674.10125-18352.81836-12199.16029 521.11959 -3304.50612 -1248.23212 n-local -1259.92852 -1259.15340 -1258.47679 -8.19438 -0.01779 -5.04895 augment 137.04421 139.31229 140.78891 -0.39259 2.32554 0.22293 Kinetic 11614.66408 11705.59015 11663.17902 -19.35346 -79.54194 -75.43635 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5937933 -14.2110188 -17.0721900 1.3186262 -1.3041897 4.0680124 in kB -12.2484523 -9.3613489 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0.009608 1.72790 13.19432 10.63699 -0.008891 0.007971 -0.004952 3.05607 12.99255 11.02715 -0.015873 0.001918 -0.000736 3.70691 11.79126 10.74699 -0.002621 0.007790 0.002546 1.49375 3.65007 10.05075 0.013639 -0.009181 0.006650 0.09479 3.07040 10.20656 -0.005856 0.002488 -0.001326 12.50054 3.59384 9.22005 0.007340 0.001802 -0.000250 12.89811 4.30000 8.13666 0.008309 0.002005 -0.006610 0.90330 4.52499 7.85610 -0.001233 -0.011919 -0.003998 1.86031 4.18733 8.74996 0.008557 0.002830 -0.008754 11.01239 5.86259 7.92448 0.001095 -0.000454 0.003858 10.81587 6.99354 7.01370 -0.003567 0.002559 -0.004774 11.45967 6.70702 5.80075 -0.010134 -0.005446 -0.003619 12.23753 5.45677 5.98466 0.012101 -0.009263 -0.005765 11.33863 7.53366 4.68676 -0.005567 0.005022 0.000038 10.58580 8.68303 4.90417 -0.004560 0.000787 -0.007238 10.06634 9.01693 6.15695 -0.001419 -0.001236 -0.008384 10.13987 8.17955 7.25770 -0.004404 0.002887 -0.008055 9.29377 10.26714 6.03361 -0.000228 -0.008965 -0.001106 10.05391 9.66784 3.92602 -0.005555 0.000767 0.010759 8.57267 11.69806 4.15119 0.004563 0.001820 0.008898 7.77906 11.58841 3.00540 0.002914 0.001411 0.002599 6.98963 12.66227 2.59402 -0.003115 0.001938 0.001868 6.99636 0.37833 3.34115 0.001958 0.004193 0.000081 7.83382 0.50055 4.45523 -0.000520 0.001461 0.002542 8.62248 12.90787 4.85565 0.000282 0.005330 -0.000177 5.55296 1.73782 1.94314 0.004553 -0.003269 0.004502 4.36669 2.46938 2.04734 0.005123 0.001463 -0.001240 3.72499 2.87802 0.88109 0.001781 -0.001053 -0.002640 4.24702 2.55041 13.09687 -0.000802 -0.000802 0.002684 5.42959 1.81534 13.01749 -0.007313 -0.001499 -0.007041 6.10266 1.41591 0.70030 -0.005190 0.003477 -0.002171 11.99073 6.87580 10.95133 0.001396 0.000689 0.001573 3.38703 8.48948 1.84072 -0.000214 -0.008075 0.003707 6.16461 2.14897 8.83437 0.005273 0.011034 -0.001060 8.35375 7.44761 12.36755 0.002040 0.008146 0.003446 13.33082 13.01719 4.39328 0.008424 0.006465 0.009199 12.21540 1.05476 10.89859 0.024725 0.011422 -0.021816 6.67259 5.63035 4.88861 0.004798 0.013828 -0.014893 3.74661 9.66106 9.48876 0.004895 -0.006746 -0.002145 11.97836 5.02486 7.32973 -0.010979 -0.003944 -0.003599 9.26486 10.57885 4.67077 -0.000264 -0.004193 0.004092 3.76191 11.09633 6.72388 -0.002598 0.006605 0.011421 12.10550 4.86143 12.11267 -0.008524 -0.003928 0.002277 12.46097 8.97736 10.07226 -0.004850 -0.003928 -0.003490 3.08130 6.24146 2.45224 0.001453 0.006680 0.006239 3.31846 10.48535 0.60198 0.008882 0.007160 0.000093 12.20647 11.48305 12.63602 0.002702 0.001086 0.000796 7.71633 1.04289 10.20860 -0.005472 0.011014 0.006518 4.78903 3.82619 7.95837 -0.001484 -0.002396 -0.006812 9.70744 5.75309 13.29773 -0.007695 0.008243 -0.001053 6.44481 8.42316 11.38965 0.006246 -0.007543 0.001540 10.88770 2.76513 2.61454 0.016333 -0.003226 0.007576 11.89832 11.28050 5.04788 -0.000126 0.003212 0.003817 1.51247 1.27531 4.57905 -0.001644 -0.005517 -0.005032 10.28419 13.31422 10.30690 -0.012655 -0.005020 -0.002028 2.25712 3.72848 11.02003 -0.005250 0.003609 -0.012811 1.23375 1.01610 10.83474 0.018347 -0.013567 0.004643 4.66137 4.43140 5.11423 -0.004131 0.008515 -0.001629 8.13360 7.44356 4.85449 -0.004709 -0.007366 -0.001680 2.00534 8.09437 9.16723 -0.012109 -0.000314 0.006030 5.91478 10.59733 9.38334 0.001999 -0.009013 -0.005256 6.17422 1.45373 3.14622 0.001259 0.000919 0.006401 10.45418 5.65341 9.00035 0.007501 0.011138 0.000213 12.98428 4.89020 5.20596 -0.008367 0.003477 0.005620 8.74339 10.88676 6.94077 -0.003698 0.007060 0.000009 10.19571 9.68765 2.71838 0.001147 0.000212 0.001638 1.34486 9.90681 11.91737 0.001354 -0.000091 -0.001065 1.03542 5.26209 0.47221 -0.001871 0.000132 0.003709 5.21357 10.36583 2.42059 0.004059 0.004025 -0.009330 5.36205 11.62895 4.55328 0.014137 0.008764 0.000790 2.19148 9.21457 6.19115 0.000552 -0.000666 -0.001374 2.05455 7.93864 4.05996 -0.000064 0.010099 0.000360 6.47445 11.56660 6.70654 0.008168 -0.009096 -0.000098 7.49689 0.08872 7.71478 0.011594 -0.005324 0.001955 3.58796 1.72718 8.50177 0.001122 -0.001048 0.003260 2.55859 13.14763 7.50227 0.005339 0.004839 0.003957 5.34375 6.19365 9.67447 0.006979 0.002177 -0.002759 8.89334 3.30280 11.87795 -0.010281 0.009091 0.005517 10.24087 7.70808 0.78377 -0.007841 -0.007100 0.004417 11.98331 9.44383 0.84683 0.002353 0.002834 0.006166 10.10193 11.47830 11.02412 0.008541 -0.001786 0.003178 8.36585 9.73217 10.92502 0.000449 0.000412 -0.003918 1.26540 11.84971 0.10553 -0.000540 -0.000735 0.001921 1.82282 12.53607 2.42960 0.005644 -0.000302 -0.005711 11.02118 13.06833 3.24629 -0.005306 0.002868 0.000259 10.46469 12.28360 0.96982 0.002167 -0.000129 0.002852 1.47572 1.84216 7.60419 0.002717 -0.001897 0.000720 10.86141 12.22260 7.70375 0.000806 0.003442 -0.002119 9.74339 1.10903 11.94389 -0.002583 -0.002553 0.000304 9.10854 1.88525 0.72098 0.008204 -0.001064 -0.004669 13.23692 2.67146 1.63620 0.003496 0.003085 0.004995 0.49332 1.84933 12.87287 0.000274 -0.000859 0.007675 8.92781 4.06599 1.18123 0.005223 -0.005171 -0.012334 7.01414 5.24589 2.22275 -0.008960 0.000179 -0.005599 8.45016 4.14042 6.12307 -0.010728 0.003515 -0.007542 10.35133 2.90395 5.07121 -0.007102 0.004289 -0.006766 7.23409 9.09986 7.21148 -0.007109 -0.002639 -0.001962 3.10971 6.15801 7.17099 0.000858 0.003722 0.000319 1.10408 10.14563 9.29241 -0.009093 -0.011308 -0.009753 13.35330 12.14733 9.93642 -0.002052 -0.006548 -0.003666 3.58850 0.32252 11.54113 -0.003162 -0.000510 0.001420 4.74503 11.66602 11.04204 0.000181 -0.001167 -0.000836 13.16893 3.36763 11.21749 -0.000713 0.003081 0.000360 11.44439 3.42627 9.42567 -0.003265 0.002407 0.000457 1.17495 4.99671 6.91119 -0.004933 -0.003960 0.002497 2.91262 4.40408 8.56935 -0.011180 -0.007930 -0.002094 11.76886 7.28184 3.71676 -0.002718 0.000808 0.003635 9.69084 8.42574 8.22020 -0.002459 0.000624 0.000901 7.75370 10.65047 2.45165 0.004183 -0.006288 0.000504 6.33563 12.55021 1.73077 -0.003212 -0.002436 -0.001087 7.82330 1.43656 5.00953 -0.004864 0.004776 -0.000921 9.25126 12.99960 5.73893 0.001451 -0.001739 -0.001992 3.98016 2.72231 3.03552 0.005683 0.002836 0.008364 2.80831 3.46514 0.95673 0.003084 -0.001417 0.004274 5.84577 1.53335 12.05018 -0.001725 -0.003279 0.002305 7.03804 0.86350 0.62363 0.000603 -0.001708 0.000277 11.20804 6.62298 10.34030 -0.010322 -0.006592 -0.009807 3.72776 2.87273 12.19649 -0.000639 -0.003797 0.006569 ----------------------------------------------------------------------------------- total drift: -0.017987 -0.050924 0.019844 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4475159910 eV energy without entropy= -1428.4960148661 energy(sigma->0) = -1428.46368228 d Force = 0.2303973E-03[ 0.197E-03, 0.264E-03] d Energy = 0.2470943E-03-0.167E-04 d Force = 0.6023063E+00[ 0.602E+00, 0.602E+00] d Ewald = 0.6023063E+00-0.443E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000247 1 .order -0.000230 -0.000264 -0.000197 (g-gl).g = 0.155E-02 g.g = 0.161E-02 gl.gl = 0.173E-02 g(Force) = 0.161E-02 g(Stress)= 0.000E+00 ortho =-0.277E-03 gamma = 0.89450 trial = 0.19334 opt step = 0.76473 (harmonic = 0.76473) maximal distance =0.00314194 next E = -1428.447790 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5405505E-03 (-0.4229942E-01) number of electron 692.0000076 magnetization augmentation part 29.5147627 magnetization free energy = -0.142844698169E+04 energy without entropy= -0.142849531710E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.6990772E-03 (-0.9068242E-03) number of electron 692.0000076 magnetization augmentation part 29.5156464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9430 0.9430 free energy = -0.142844768076E+04 energy without entropy= -0.142849603632E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.5405697E-04 (-0.2510040E-04) number of electron 692.0000076 magnetization augmentation part 29.5152967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 0.9696 1.9494 free energy = -0.142844762671E+04 energy without entropy= -0.142849596492E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 4) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1917004E-05 (-0.1355492E-04) number of electron 692.0000076 magnetization augmentation part 29.5148181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 2.2958 0.9451 0.9451 free energy = -0.142844762862E+04 energy without entropy= -0.142849590253E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1597582E-06 (-0.2138378E-05) number of electron 692.0000076 magnetization augmentation part 29.5148181 magnetization free energy = -0.142844762878E+04 energy without entropy= -0.142849588424E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1073 2 -55.1899 3 -55.2091 4 -57.1263 5 -55.0509 6 -55.2574 7 -55.2732 8 -55.1581 9 -57.1988 10 -57.2193 11 -55.3156 12 -54.3951 13 -54.2759 14 -55.8276 15 -54.3320 16 -54.4473 17 -55.6398 18 -54.2174 19 -54.3182 20 -55.3604 21 -54.3750 22 -54.2100 23 -57.3812 24 -55.4906 25 -55.4851 26 -57.4251 27 -55.3881 28 -55.4968 29 -55.4616 30 -55.3090 31 -57.3586 32 -57.4090 33 -55.2768 34 -54.0775 35 -54.0302 36 -55.3897 37 -53.8393 38 -54.1005 39 -55.5329 40 -54.0997 41 -54.2669 42 -55.2140 43 -54.2272 44 -54.0870 45 -57.2687 46 -55.2934 47 -55.3707 48 -57.2577 49 -55.2369 50 -55.4438 51 -55.2151 52 -55.1612 53 -56.9049 54 -57.4577 55 -55.3315 56 -54.1651 57 -54.2507 58 -55.6579 59 -54.1367 60 -54.2303 61 -55.9352 62 -54.3360 63 -54.5140 64 -55.3598 65 -54.6247 66 -54.4677 67 -57.1754 68 -55.3523 69 -55.3531 70 -57.2395 71 -55.1969 72 -55.2991 73 -55.3408 74 -55.2722 75 -57.2824 76 -57.1373 77 -55.2655 78 -54.1303 79 -54.1825 80 -55.7091 81 -54.0951 82 -54.1466 83 -56.4194 84 -54.9893 85 -54.9843 86 -56.0025 87 -55.1503 88 -54.5889 89 -57.8316 90 -55.5620 91 -55.5669 92 -57.6775 93 -55.3741 94 -55.4039 95 -55.3840 96 -55.3649 97 -57.3117 98 -57.2553 99 -55.4071 100 -54.5030 101 -54.3879 102 -55.8208 103 -54.2710 104 -54.4792 105 -55.4176 106 -53.7459 107 -53.8095 108 -53.6054 109 -53.9349 110 -54.0047 111 -70.2354 112 -70.5745 113 -70.8657 114 -70.8246 115 -70.6469 116 -70.5303 117 -70.5501 118 -70.6539 119 -71.1437 120 -70.7604 121 -77.2257 122 -75.8041 123 -75.7699 124 -75.9015 125 -75.9566 126 -76.8176 127 -76.0544 128 -76.1485 129 -76.1036 130 -76.1175 131 -77.2585 132 -76.0494 133 -75.8958 134 -75.4891 135 -75.7233 136 -77.1569 137 -75.8065 138 -75.9720 139 -75.9730 140 -75.8442 141 -77.0870 142 -76.6568 143 -76.4042 144 -76.0279 145 -75.9447 146 -37.9122 147 -38.0651 148 -37.5807 149 -37.5939 150 -37.7138 151 -37.7238 152 -37.4411 153 -37.4737 154 -37.7191 155 -37.6150 156 -38.3646 157 -38.1667 158 -37.2404 159 -37.3692 160 -36.9138 161 -37.2409 162 -37.2876 163 -37.3792 164 -37.5392 165 -37.4020 166 -38.2475 167 -38.0710 168 -37.2034 169 -37.6806 170 -37.3724 171 -37.3979 172 -37.5784 173 -37.6809 174 -37.9885 175 -37.8259 176 -38.1409 177 -38.2285 178 -37.2320 179 -37.6451 180 -37.3315 181 -37.1614 182 -37.8354 183 -38.0699 184 -38.1529 185 -37.7182 186 -38.2881 187 -38.3272 188 -37.6652 189 -37.7072 190 -37.5589 191 -37.7746 192 -36.8340 193 -37.0064 194 -37.2932 195 -37.5352 196 -39.8227 197 -36.7670 E-fermi : -0.3460 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9484 2.00000 2 -22.6402 2.00000 3 -22.6262 2.00000 4 -22.5846 2.00000 5 -22.5808 2.00000 6 -22.5353 2.00000 7 -22.5176 2.00000 8 -22.4936 2.00000 9 -22.4228 2.00000 10 -22.3991 2.00000 11 -22.3497 2.00000 12 -22.3456 2.00000 13 -22.3081 2.00000 14 -22.2369 2.00000 15 -22.1841 2.00000 16 -22.0586 2.00000 17 -22.0475 2.00000 18 -21.9350 2.00000 19 -21.8855 2.00000 20 -21.8470 2.00000 21 -21.8369 2.00000 22 -21.8079 2.00000 23 -21.7567 2.00000 24 -21.6973 2.00000 25 -21.4530 2.00000 26 -20.2408 2.00000 27 -19.9119 2.00000 28 -19.8444 2.00000 29 -19.8353 2.00000 30 -19.7351 2.00000 31 -19.6976 2.00000 32 -19.6833 2.00000 33 -19.6528 2.00000 34 -19.6123 2.00000 35 -19.3437 2.00000 36 -18.1257 2.00000 37 -18.0567 2.00000 38 -17.9316 2.00000 39 -17.8908 2.00000 40 -17.7063 2.00000 41 -17.2448 2.00000 42 -17.0898 2.00000 43 -17.0739 2.00000 44 -16.9342 2.00000 45 -16.8598 2.00000 46 -16.8036 2.00000 47 -16.7233 2.00000 48 -16.6463 2.00000 49 -16.5486 2.00000 50 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11.38939 -0.013166 0.017789 -0.003429 10.88804 2.76550 2.61468 0.009925 -0.001190 0.000887 11.89901 11.28064 5.04769 -0.001682 0.001037 0.001618 1.51340 1.27528 4.57895 0.010490 0.002731 -0.016584 10.28356 13.31491 10.30602 -0.000885 0.002218 0.002773 2.25824 3.72921 11.01940 -0.031841 0.001577 -0.037485 1.23398 1.01615 10.83476 0.009813 -0.004211 0.004100 4.65984 4.43158 5.11318 0.009170 0.021985 0.001355 8.13328 7.44397 4.85399 -0.037232 -0.027402 0.010945 2.00438 8.09346 9.16788 -0.011215 0.006039 0.009351 5.91466 10.59713 9.38315 -0.028041 -0.035221 -0.013101 6.17454 1.45450 3.14642 0.002328 0.003634 0.014161 10.45429 5.65364 9.00045 0.008302 0.007898 0.000946 12.98356 4.88960 5.20500 0.003757 -0.007339 -0.003617 8.74396 10.88721 6.94123 -0.002764 0.003421 -0.004639 10.19588 9.68821 2.71830 -0.002430 -0.001181 0.033924 1.34505 9.90582 11.91715 0.000328 -0.000115 -0.001260 1.03513 5.26154 0.47290 -0.002099 0.003106 0.002295 5.21372 10.36543 2.42080 -0.001026 0.003434 0.000552 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0.012190 -0.004019 9.74365 1.10854 11.94427 -0.007348 -0.001036 0.004823 9.10962 1.88439 0.72119 -0.018201 -0.000410 0.003759 13.23633 2.67043 1.63598 0.011903 0.007077 0.008709 0.49303 1.84865 12.87306 0.010571 -0.000514 0.005148 8.92779 4.06602 1.18144 0.006897 -0.007139 -0.022841 7.01355 5.24515 2.22209 -0.010060 0.002535 -0.008119 8.44926 4.14036 6.12255 -0.012039 0.005716 -0.009167 10.35077 2.90494 5.07106 0.002423 -0.003744 0.003130 7.23322 9.09925 7.21049 -0.007830 -0.003898 -0.001390 3.10852 6.15832 7.17083 0.002132 0.002851 -0.000579 1.10418 10.14546 9.29279 -0.009555 -0.003564 -0.006317 13.35376 12.14739 9.93627 -0.012377 -0.004501 -0.005243 3.58792 0.32226 11.54112 -0.002822 -0.005215 -0.000772 4.74453 11.66573 11.04288 0.002689 -0.002245 -0.002138 13.16968 3.36746 11.21690 -0.006153 0.007766 0.011004 11.44417 3.42681 9.42612 0.007441 0.003210 -0.002561 1.17406 4.99535 6.91008 -0.003212 -0.000797 0.000115 2.91243 4.40331 8.56794 0.011557 -0.004789 -0.005603 11.76889 7.28176 3.71678 -0.005517 0.001375 0.008536 9.69123 8.42566 8.22016 -0.002263 -0.001565 0.001036 7.75348 10.65087 2.45241 0.003335 -0.003680 -0.000012 6.33559 12.55043 1.73159 -0.011506 -0.000947 -0.011642 7.82350 1.43709 5.00971 -0.004455 0.004187 -0.000796 9.25131 13.00011 5.73922 -0.000484 -0.002249 -0.004287 3.98089 2.72394 3.03603 0.009611 -0.000898 -0.004955 2.80842 3.46559 0.95704 -0.001835 0.001752 0.004581 5.84447 1.53246 12.05044 0.001486 -0.004086 -0.001820 7.03804 0.86364 0.62363 -0.010278 0.003995 0.000842 11.20790 6.62224 10.34090 -0.006194 -0.004101 -0.008265 3.72656 2.87230 12.19632 0.004609 -0.007050 0.013838 ----------------------------------------------------------------------------------- total drift: -0.014175 -0.062881 0.023308 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4476287844 eV energy without entropy= -1428.4958842398 energy(sigma->0) = -1428.46371394 d Force = 0.9505286E-04[-0.392E-03, 0.582E-03] d Energy = 0.1127934E-03-0.177E-04 d Force = 0.1780740E+01[ 0.178E+01, 0.178E+01] d Ewald = 0.1780741E+01-0.741E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3322446E-04 (-0.6864176E-02) number of electron 692.0000076 magnetization augmentation part 29.5154139 magnetization free energy = -0.142844759540E+04 energy without entropy= -0.142849588050E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1116517E-03 (-0.1477706E-03) number of electron 692.0000076 magnetization augmentation part 29.5151118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9160 0.9160 free energy = -0.142844770705E+04 energy without entropy= -0.142849596797E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 3) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.1025305E-04 (-0.4042092E-05) number of electron 692.0000076 magnetization augmentation part 29.5152169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4430 0.9828 1.9032 free energy = -0.142844769680E+04 energy without entropy= -0.142849594647E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 4) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.1104992E-05 (-0.2276119E-05) number of electron 692.0000076 magnetization augmentation part 29.5152169 magnetization free energy = -0.142844769569E+04 energy without entropy= -0.142849594252E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1076 2 -55.1903 3 -55.2093 4 -57.1268 5 -55.0505 6 -55.2573 7 -55.2732 8 -55.1583 9 -57.1990 10 -57.2188 11 -55.3158 12 -54.3951 13 -54.2761 14 -55.8280 15 -54.3323 16 -54.4477 17 -55.6405 18 -54.2181 19 -54.3188 20 -55.3611 21 -54.3754 22 -54.2106 23 -57.3812 24 -55.4905 25 -55.4853 26 -57.4242 27 -55.3884 28 -55.4966 29 -55.4617 30 -55.3091 31 -57.3586 32 -57.4092 33 -55.2772 34 -54.0777 35 -54.0299 36 -55.3898 37 -53.8392 38 -54.1006 39 -55.5333 40 -54.1004 41 -54.2672 42 -55.2139 43 -54.2271 44 -54.0870 45 -57.2685 46 -55.2937 47 -55.3714 48 -57.2577 49 -55.2379 50 -55.4439 51 -55.2153 52 -55.1610 53 -56.9037 54 -57.4570 55 -55.3312 56 -54.1653 57 -54.2517 58 -55.6585 59 -54.1374 60 -54.2307 61 -55.9355 62 -54.3364 63 -54.5142 64 -55.3600 65 -54.6248 66 -54.4678 67 -57.1747 68 -55.3517 69 -55.3531 70 -57.2391 71 -55.1965 72 -55.2984 73 -55.3409 74 -55.2723 75 -57.2817 76 -57.1364 77 -55.2665 78 -54.1309 79 -54.1836 80 -55.7104 81 -54.0960 82 -54.1471 83 -56.4182 84 -54.9881 85 -54.9840 86 -56.0027 87 -55.1493 88 -54.5882 89 -57.8319 90 -55.5624 91 -55.5674 92 -57.6771 93 -55.3742 94 -55.4038 95 -55.3842 96 -55.3651 97 -57.3111 98 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0.274E-04 -.176E-03 ----------------------------------------------------------------------------------------------- 0.886E+01 0.469E+01 0.600E+02 -.654E-12 0.984E-12 0.206E-12 -.889E+01 -.476E+01 -.600E+02 0.187E-01 0.167E-01 -.704E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.52989 5.98309 11.86834 0.003374 0.002073 0.006583 0.29160 6.68152 12.46754 0.005492 -0.008425 0.009308 0.37935 7.95565 11.88911 0.005970 0.001093 0.001878 12.70384 8.07105 10.85760 -0.003563 0.012197 -0.009476 1.30321 8.89861 12.32458 0.002611 -0.007969 0.004054 2.11567 8.48244 13.37265 -0.002316 0.003915 -0.000334 2.03958 7.20003 0.46380 -0.002798 -0.008973 0.009651 1.13150 6.24764 0.01711 0.003902 0.004250 0.005610 2.88580 7.17055 1.68413 0.002224 0.005816 0.004269 3.00947 9.31260 0.74375 0.006069 0.009402 0.004280 3.64373 9.06928 3.11473 -0.023739 -0.020387 -0.005907 4.57525 10.09527 3.25875 -0.000785 -0.009518 -0.017402 4.65548 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0.021288 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4476956939 eV energy without entropy= -1428.4959425247 energy(sigma->0) = -1428.46377797 d Force = 0.6300678E-04[-0.319E-04, 0.158E-03] d Energy = 0.6690944E-04-0.390E-05 d Force =-0.7168309E+00[-0.717E+00,-0.717E+00] d Ewald =-0.7168312E+00 0.299E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1898021E-03 (-0.8626382E-02) number of electron 692.0000077 magnetization augmentation part 29.5151776 magnetization free energy = -0.142844788660E+04 energy without entropy= -0.142849610860E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1499144E-03 (-0.1910322E-03) number of electron 692.0000077 magnetization augmentation part 29.5156182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9324 0.9324 free energy = -0.142844803652E+04 energy without entropy= -0.142849633777E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 3) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.1185964E-04 (-0.4869951E-05) number of electron 692.0000077 magnetization augmentation part 29.5155157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4545 1.0022 1.9068 free energy = -0.142844802466E+04 energy without entropy= -0.142849631076E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.7028721E-06 (-0.2449596E-05) number of electron 692.0000077 magnetization augmentation part 29.5155157 magnetization free energy = -0.142844802395E+04 energy without entropy= -0.142849634863E+04 -------------------------------------------------------------------------------------------------------- average (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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3.40692 4.45761 0.003395 0.003788 -0.007021 5.36205 5.37895 5.39985 0.011508 0.000450 0.002275 5.09354 6.52020 6.34913 -0.006139 -0.004615 -0.004257 6.20454 7.37252 6.33546 -0.015166 -0.007779 -0.005351 7.14110 6.88430 5.30102 -0.005750 -0.001464 0.011340 6.35830 8.44951 7.20484 -0.009548 0.007674 0.007375 5.29436 8.65638 8.07113 0.002068 -0.006372 -0.003495 4.13866 7.87340 8.03492 0.003531 -0.002666 -0.001567 4.00574 6.77312 7.18529 0.001788 -0.003338 -0.008158 3.14209 8.49523 8.95174 -0.001638 -0.008721 -0.013688 5.10197 9.75473 9.04809 -0.005800 -0.004917 -0.011404 3.04425 10.78500 10.02247 0.003874 0.007712 0.011067 1.68191 10.94509 9.74855 0.000719 -0.005588 -0.006625 1.01897 12.11825 10.09711 -0.005661 -0.010418 0.002722 1.72770 13.19467 10.63692 -0.000564 0.001688 -0.004743 3.05561 12.99220 11.02690 -0.000569 0.004480 0.006688 3.70662 11.79084 10.74705 0.000381 0.012891 0.006105 1.49439 3.65021 10.05037 0.003684 -0.011477 -0.017347 0.09501 3.07063 10.20611 0.002961 -0.004718 0.001701 12.50051 3.59378 9.21987 0.001928 0.002142 0.005435 12.89800 4.29954 8.13632 0.003183 0.004780 -0.009130 0.90308 4.52418 7.85547 0.003545 -0.012149 -0.007587 1.86070 4.18645 8.74873 -0.014682 0.003299 -0.000094 11.01230 5.86225 7.92439 0.002792 0.002907 -0.003339 10.81557 6.99289 7.01334 -0.005901 0.002447 -0.000257 11.45912 6.70617 5.80044 -0.008388 -0.003022 -0.007583 12.23717 5.45581 5.98394 -0.005062 0.006532 0.008962 11.33813 7.53324 4.68678 -0.003394 0.005712 -0.006602 10.58529 8.68266 4.90407 -0.004007 0.000708 -0.006964 10.06580 9.01636 6.15684 -0.002617 0.005954 -0.007526 10.13969 8.17900 7.25746 -0.004566 0.002220 -0.003787 9.29372 10.26713 6.03387 -0.001886 -0.005804 0.004650 10.05383 9.66802 3.92622 -0.004805 -0.000112 0.002155 8.57271 11.69855 4.15161 0.003187 -0.002550 0.006310 7.77887 11.58904 3.00590 0.005257 -0.002375 0.004255 6.98945 12.66298 2.59449 0.002286 -0.004997 0.004964 6.99641 0.37902 3.34154 0.002342 0.003298 -0.000338 7.83393 0.50106 4.45551 -0.001659 0.003194 0.003561 8.62240 12.90833 4.85600 0.005196 0.004400 0.002436 5.55319 1.73837 1.94355 0.000276 -0.001512 -0.004474 4.36705 2.47018 2.04752 -0.001236 0.004742 0.005164 3.72493 2.87837 0.88113 0.003901 -0.002671 0.005866 4.24629 2.55025 13.09683 -0.002124 0.000843 0.002920 5.42876 1.81512 13.01756 -0.003185 -0.003736 0.001565 6.10230 1.41612 0.70047 0.001769 -0.000267 -0.005533 11.99089 6.87499 10.95175 -0.004318 -0.006866 0.001241 3.38663 8.48928 1.84104 0.002533 0.002046 0.000759 6.16538 2.14924 8.83488 -0.001675 0.004637 -0.006886 8.35410 7.44852 12.36787 -0.004359 -0.004024 -0.001512 13.33161 13.01747 4.39333 0.008191 -0.000137 -0.011044 12.21587 1.05511 10.89782 -0.008348 0.001854 0.003690 6.67222 5.63032 4.88778 -0.010497 0.012560 -0.007275 3.74605 9.66053 9.48865 0.000145 -0.001302 0.006242 11.97795 5.02432 7.32935 -0.001314 -0.011489 -0.001567 9.26488 10.57904 4.67109 -0.002581 -0.000110 0.003245 3.76185 11.09646 6.72452 -0.007886 -0.002694 0.003007 12.10509 4.86083 12.11401 -0.006244 -0.001927 0.000072 12.46120 8.97658 10.07285 -0.004686 -0.001128 -0.005968 3.08092 6.24146 2.45303 0.001240 0.011311 0.003906 3.31952 10.48476 0.60100 0.002500 -0.005761 0.003889 12.20754 11.48321 12.63514 0.002551 0.000220 0.003381 7.71518 1.04308 10.21102 -0.001903 0.003612 0.005099 4.79026 3.82672 7.95752 0.009151 -0.011384 0.003307 9.70695 5.75370 13.29918 0.005046 0.002541 0.007375 6.44524 8.42380 11.38937 0.000245 -0.000501 0.000032 10.88818 2.76548 2.61473 0.003252 0.000987 0.003158 11.89901 11.28066 5.04772 -0.002122 0.000333 0.000244 1.51347 1.27527 4.57882 -0.002314 -0.006297 -0.005203 10.28349 13.31491 10.30602 0.003359 0.003310 0.001076 2.25801 3.72924 11.01908 -0.001567 0.003028 -0.001185 1.23413 1.01605 10.83481 0.002923 0.000072 0.001324 4.65987 4.43178 5.11317 0.005664 0.012524 -0.000238 8.13300 7.44376 4.85405 0.001508 -0.004737 -0.003590 2.00426 8.09350 9.16798 0.011052 0.012048 0.002172 5.91448 10.59685 9.38304 -0.011333 -0.016116 -0.005701 6.17457 1.45454 3.14655 0.000514 0.002958 0.007174 10.45438 5.65375 9.00045 0.006743 0.006375 0.003406 12.98354 4.88956 5.20500 0.002556 -0.005176 -0.000199 8.74393 10.88727 6.94120 -0.000092 -0.001011 -0.007177 10.19587 9.68821 2.71853 0.000253 -0.000157 0.007709 1.34505 9.90582 11.91714 0.000324 -0.002988 -0.000151 1.03511 5.26156 0.47293 -0.001894 0.003513 0.002316 5.21373 10.36547 2.42076 -0.000155 0.002655 -0.002104 5.36246 11.62837 4.55361 0.009826 0.005171 0.001146 2.19092 9.21523 6.19082 -0.002138 -0.002461 -0.000098 2.05371 7.93962 4.05990 -0.003573 0.005173 -0.001363 6.47432 11.56657 6.70742 0.005681 -0.007055 0.000163 7.49745 0.08829 7.71536 0.004547 -0.006496 0.000941 3.58892 1.72721 8.50238 -0.001712 0.001215 0.004340 2.55934 13.14805 7.50317 -0.001758 0.004895 0.003769 5.34506 6.19387 9.67337 0.003858 0.006121 -0.003624 8.89249 3.30351 11.88018 -0.007110 0.005578 0.006417 10.24010 7.70906 0.78392 -0.006856 -0.003909 0.003648 11.98335 9.44444 0.84694 -0.002172 0.003833 0.002106 10.10358 11.47781 11.02272 0.006607 0.000150 0.002076 8.36700 9.73237 10.92385 0.000208 -0.000324 -0.003357 1.26567 11.84978 0.10527 0.007383 -0.001934 -0.000056 1.82386 12.53614 2.42882 0.002866 -0.000743 -0.005186 11.02243 13.06858 3.24553 -0.007652 0.002143 0.000011 10.46636 12.28404 0.96925 -0.006211 -0.001598 0.000160 1.47564 1.84193 7.60392 0.013251 0.005734 0.001002 10.86103 12.22369 7.70319 0.009715 0.008462 -0.003678 9.74359 1.10852 11.94430 -0.007236 -0.002125 0.001602 9.10954 1.88438 0.72119 -0.017902 -0.000556 0.003744 13.23643 2.67049 1.63607 0.009043 0.006278 0.007697 0.49311 1.84864 12.87313 0.008029 -0.000572 0.005145 8.92786 4.06594 1.18122 0.005095 -0.006449 -0.016404 7.01344 5.24516 2.22201 -0.007954 0.000906 -0.004915 8.44913 4.14041 6.12245 -0.010483 0.004715 -0.003606 10.35076 2.90493 5.07105 0.001203 -0.002654 0.001752 7.23314 9.09921 7.21047 -0.004420 -0.000710 -0.000915 3.10854 6.15836 7.17082 0.000804 0.001393 -0.001010 1.10408 10.14539 9.29270 -0.006703 -0.001181 -0.004678 13.35367 12.14733 9.93621 -0.008942 -0.004400 -0.004435 3.58789 0.32223 11.54112 -0.002114 -0.003342 0.000380 4.74455 11.66571 11.04286 0.000121 -0.000664 -0.002228 13.16963 3.36752 11.21698 -0.004650 0.006059 0.007839 11.44420 3.42684 9.42611 0.002845 0.002077 -0.000804 1.17402 4.99533 6.91009 -0.001976 -0.002597 0.002417 2.91246 4.40324 8.56789 0.004364 -0.005378 -0.006106 11.76884 7.28177 3.71685 -0.004121 0.001059 0.004393 9.69120 8.42565 8.22017 -0.001750 -0.001613 -0.000638 7.75352 10.65081 2.45241 0.003124 -0.002085 0.000719 6.33550 12.55041 1.73150 -0.006891 -0.000566 -0.005656 7.82345 1.43714 5.00970 -0.004298 0.004476 -0.000337 9.25132 13.00008 5.73918 0.001100 -0.001399 -0.001686 3.98098 2.72394 3.03603 0.007988 0.000254 -0.002330 2.80842 3.46559 0.95709 0.000796 0.000101 0.004157 5.84447 1.53242 12.05043 0.001053 -0.004045 -0.001843 7.03798 0.86366 0.62363 -0.008651 0.003046 0.000159 11.20781 6.62218 10.34079 -0.001829 -0.003789 -0.004267 3.72659 2.87223 12.19644 0.001856 -0.005301 0.010092 ----------------------------------------------------------------------------------- total drift: -0.011425 -0.060536 0.023349 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4480239528 eV energy without entropy= -1428.4963486286 energy(sigma->0) = -1428.46413218 d Force = 0.3260483E-03[ 0.203E-03, 0.449E-03] d Energy = 0.3282589E-03-0.221E-05 d Force = 0.5003340E+00[ 0.500E+00, 0.500E+00] d Ewald = 0.5003341E+00-0.118E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000328 1 .order -0.000326 -0.000449 -0.000203 (g-gl).g = 0.157E-02 g.g = 0.178E-02 gl.gl = 0.161E-02 g(Force) = 0.178E-02 g(Stress)= 0.000E+00 ortho = 0.139E-03 gamma = 0.97300 trial = 0.23510 opt step = 0.42882 (harmonic = 0.42882) maximal distance =0.00185927 next E = -1428.448105 (d E = -0.00041) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3132141E-04 (-0.5890351E-02) number of electron 692.0000078 magnetization augmentation part 29.5152823 magnetization free energy = -0.142844805598E+04 energy without entropy= -0.142849635433E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1041143E-03 (-0.1321533E-03) number of electron 692.0000078 magnetization augmentation part 29.5157337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9420 0.9420 free energy = -0.142844816009E+04 energy without entropy= -0.142849654139E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 3) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.7601237E-05 (-0.3204662E-05) number of electron 692.0000078 magnetization augmentation part 29.5157337 magnetization free energy = -0.142844815249E+04 energy without entropy= -0.142849652205E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1069 2 -55.1904 3 -55.2089 4 -57.1262 5 -55.0499 6 -55.2573 7 -55.2730 8 -55.1583 9 -57.1987 10 -57.2201 11 -55.3157 12 -54.3951 13 -54.2763 14 -55.8276 15 -54.3320 16 -54.4469 17 -55.6400 18 -54.2176 19 -54.3187 20 -55.3604 21 -54.3747 22 -54.2097 23 -57.3818 24 -55.4909 25 -55.4859 26 -57.4238 27 -55.3886 28 -55.4971 29 -55.4623 30 -55.3095 31 -57.3600 32 -57.4082 33 -55.2775 34 -54.0781 35 -54.0308 36 -55.3907 37 -53.8400 38 -54.1011 39 -55.5333 40 -54.1004 41 -54.2677 42 -55.2150 43 -54.2275 44 -54.0870 45 -57.2687 46 -55.2935 47 -55.3715 48 -57.2575 49 -55.2377 50 -55.4441 51 -55.2154 52 -55.1609 53 -56.9052 54 -57.4569 55 -55.3315 56 -54.1656 57 -54.2511 58 -55.6573 59 -54.1366 60 -54.2304 61 -55.9344 62 -54.3363 63 -54.5137 64 -55.3590 65 -54.6239 66 -54.4671 67 -57.1744 68 -55.3510 69 -55.3519 70 -57.2396 71 -55.1954 72 -55.2974 73 -55.3405 74 -55.2720 75 -57.2814 76 -57.1362 77 -55.2648 78 -54.1298 79 -54.1819 80 -55.7090 81 -54.0939 82 -54.1461 83 -56.4202 84 -54.9865 85 -54.9832 86 -56.0013 87 -55.1477 88 -54.5867 89 -57.8324 90 -55.5622 91 -55.5672 92 -57.6779 93 -55.3740 94 -55.4039 95 -55.3846 96 -55.3652 97 -57.3111 98 -57.2557 99 -55.4072 100 -54.5031 101 -54.3884 102 -55.8213 103 -54.2714 104 -54.4794 105 -55.4183 106 -53.7465 107 -53.8100 108 -53.6065 109 -53.9354 110 -54.0052 111 -70.2331 112 -70.5747 113 -70.8649 114 -70.8255 115 -70.6475 116 -70.5300 117 -70.5463 118 -70.6539 119 -71.1444 120 -70.7599 121 -77.2263 122 -75.8019 123 -75.7728 124 -75.9009 125 -75.9593 126 -76.8199 127 -76.0565 128 -76.1461 129 -76.1057 130 -76.1147 131 -77.2574 132 -76.0501 133 -75.8928 134 -75.4898 135 -75.7294 136 -77.1587 137 -75.8060 138 -75.9774 139 -75.9690 140 -75.8458 141 -77.0895 142 -76.6581 143 -76.4045 144 -76.0265 145 -75.9473 146 -37.9092 147 -38.0648 148 -37.5812 149 -37.5921 150 -37.7138 151 -37.7253 152 -37.4412 153 -37.4728 154 -37.7186 155 -37.6151 156 -38.3670 157 -38.1700 158 -37.2379 159 -37.3675 160 -36.9168 161 -37.2395 162 -37.2909 163 -37.3825 164 -37.5367 165 -37.4001 166 -38.2490 167 -38.0719 168 -37.2049 169 -37.6831 170 -37.3712 171 -37.3979 172 -37.5763 173 -37.6792 174 -37.9902 175 -37.8246 176 -38.1423 177 -38.2293 178 -37.2292 179 -37.6438 180 -37.3314 181 -37.1598 182 -37.8327 183 -38.0704 184 -38.1497 185 -37.7152 186 -38.2894 187 -38.3262 188 -37.6638 189 -37.7044 190 -37.5597 191 -37.7757 192 -36.8347 193 -37.0050 194 -37.2936 195 -37.5347 196 -39.8184 197 -36.7703 E-fermi : -0.3468 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9496 2.00000 2 -22.6419 2.00000 3 -22.6261 2.00000 4 -22.5839 2.00000 5 -22.5779 2.00000 6 -22.5342 2.00000 7 -22.5190 2.00000 8 -22.4946 2.00000 9 -22.4236 2.00000 10 -22.3988 2.00000 11 -22.3541 2.00000 12 -22.3510 2.00000 13 -22.3061 2.00000 14 -22.2386 2.00000 15 -22.1835 2.00000 16 -22.0593 2.00000 17 -22.0453 2.00000 18 -21.9373 2.00000 19 -21.8817 2.00000 20 -21.8496 2.00000 21 -21.8361 2.00000 22 -21.8136 2.00000 23 -21.7556 2.00000 24 -21.6991 2.00000 25 -21.4699 2.00000 26 -20.2416 2.00000 27 -19.9116 2.00000 28 -19.8445 2.00000 29 -19.8356 2.00000 30 -19.7355 2.00000 31 -19.6980 2.00000 32 -19.6850 2.00000 33 -19.6527 2.00000 34 -19.6120 2.00000 35 -19.3416 2.00000 36 -18.1255 2.00000 37 -18.0573 2.00000 38 -17.9312 2.00000 39 -17.8895 2.00000 40 -17.7064 2.00000 41 -17.2437 2.00000 42 -17.0894 2.00000 43 -17.0736 2.00000 44 -16.9335 2.00000 45 -16.8598 2.00000 46 -16.8035 2.00000 47 -16.7226 2.00000 48 -16.6460 2.00000 49 -16.5487 2.00000 50 -16.3566 2.00000 51 -15.9798 2.00000 52 -15.9095 2.00000 53 -15.8154 2.00000 54 -15.7089 2.00000 55 -15.5783 2.00000 56 -15.3216 2.00000 57 -15.2363 2.00000 58 -15.2070 2.00000 59 -15.0287 2.00000 60 -14.9624 2.00000 61 -14.9462 2.00000 62 -14.7388 2.00000 63 -14.7070 2.00000 64 -14.6771 2.00000 65 -14.3793 2.00000 66 -14.2945 2.00000 67 -14.2461 2.00000 68 -14.1796 2.00000 69 -14.1514 2.00000 70 -14.1312 2.00000 71 -14.0429 2.00000 72 -13.9871 2.00000 73 -13.9421 2.00000 74 -13.9264 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-0.000451 0.003055 0.002930 10.45449 5.65392 9.00049 0.006455 0.005033 0.005982 12.98328 4.88933 5.20468 0.003305 -0.007558 -0.001283 8.74410 10.88747 6.94134 0.003541 -0.005002 -0.010483 10.19591 9.68839 2.71870 0.001284 0.000927 -0.001155 1.34512 9.90549 11.91706 0.000111 -0.005179 0.000521 1.03500 5.26140 0.47319 -0.001821 0.005081 0.001920 5.21379 10.36538 2.42080 -0.000917 0.001840 -0.001208 5.36266 11.62823 4.55372 0.007563 0.002730 0.000914 2.19072 9.21544 6.19071 -0.002902 -0.002847 0.000094 2.05343 7.93999 4.05988 -0.005719 0.002988 -0.001361 6.47432 11.56652 6.70772 0.004952 -0.006735 0.000303 7.49769 0.08812 7.71556 0.001196 -0.006594 0.000877 3.58923 1.72723 8.50261 -0.002661 0.001406 0.004513 2.55959 13.14821 7.50349 -0.004096 0.004623 0.003869 5.34553 6.19396 9.67299 0.001843 0.008753 -0.004757 8.89215 3.30380 11.88095 -0.004443 0.002537 0.007768 10.23980 7.70934 0.78400 -0.006116 -0.000788 0.002149 11.98337 9.44467 0.84701 -0.004500 0.004318 -0.000177 10.10416 11.47763 11.02229 0.006227 0.002325 0.000035 8.36737 9.73243 10.92344 0.001508 -0.000255 -0.002551 1.26578 11.84979 0.10520 0.010873 -0.002812 -0.002550 1.82421 12.53616 2.42853 0.004543 -0.000798 -0.004391 11.02280 13.06868 3.24529 -0.006658 0.001596 -0.001063 10.46689 12.28418 0.96907 -0.007050 -0.001938 -0.000635 1.47566 1.84187 7.60384 0.016509 0.007966 0.001103 10.86095 12.22410 7.70299 0.009876 0.008339 -0.004083 9.74363 1.10834 11.94446 -0.008683 -0.002554 0.000432 9.10982 1.88409 0.72127 -0.026121 -0.000479 0.006626 13.23631 2.67020 1.63606 0.009572 0.006973 0.008243 0.49307 1.84841 12.87326 0.009334 -0.000535 0.004305 8.92791 4.06589 1.18112 0.004171 -0.006531 -0.014588 7.01315 5.24493 2.22173 -0.006533 0.000259 -0.003032 8.44872 4.14043 6.12220 -0.009655 0.004647 0.000309 10.35056 2.90525 5.07100 0.003334 -0.004320 0.003882 7.23278 9.09897 7.21013 -0.001759 0.001700 -0.000421 3.10816 6.15849 7.17077 0.000190 0.000088 -0.001739 1.10402 10.14527 9.29275 -0.004673 0.003090 -0.002233 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-0.004894 0.009289 ----------------------------------------------------------------------------------- total drift: -0.018346 -0.070428 0.018193 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4481524902 eV energy without entropy= -1428.4965220545 energy(sigma->0) = -1428.46427568 d Force = 0.1185392E-03[ 0.699E-04, 0.167E-03] d Energy = 0.1285374E-03-0.100E-04 d Force = 0.4123502E+00[ 0.412E+00, 0.412E+00] d Ewald = 0.4123499E+00 0.311E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.5030052E-03 (-0.2332787E-01) number of electron 692.0000080 magnetization augmentation part 29.5153019 magnetization free energy = -0.142844765709E+04 energy without entropy= -0.142849605404E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3933426E-03 (-0.5079401E-03) number of electron 692.0000080 magnetization augmentation part 29.5161151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9724 0.9724 free energy = -0.142844805043E+04 energy without entropy= -0.142849656593E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.2942517E-04 (-0.1363567E-04) number of electron 692.0000080 magnetization augmentation part 29.5159381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4674 1.0021 1.9327 free energy = -0.142844802100E+04 energy without entropy= -0.142849654062E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 4) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.6616756E-06 (-0.6890149E-05) number of electron 692.0000080 magnetization augmentation part 29.5159381 magnetization free energy = -0.142844802167E+04 energy without entropy= -0.142849661201E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1058 2 -55.1898 3 -55.2082 4 -57.1259 5 -55.0495 6 -55.2571 7 -55.2725 8 -55.1573 9 -57.1975 10 -57.2211 11 -55.3151 12 -54.3954 13 -54.2769 14 -55.8274 15 -54.3311 16 -54.4458 17 -55.6391 18 -54.2171 19 -54.3185 20 -55.3600 21 -54.3741 22 -54.2088 23 -57.3821 24 -55.4910 25 -55.4865 26 -57.4240 27 -55.3891 28 -55.4979 29 -55.4631 30 -55.3098 31 -57.3612 32 -57.4079 33 -55.2778 34 -54.0790 35 -54.0319 36 -55.3915 37 -53.8405 38 -54.1016 39 -55.5331 40 -54.0998 41 -54.2678 42 -55.2157 43 -54.2291 44 -54.0881 45 -57.2695 46 -55.2936 47 -55.3716 48 -57.2568 49 -55.2373 50 -55.4443 51 -55.2155 52 -55.1612 53 -56.9072 54 -57.4567 55 -55.3320 56 -54.1665 57 -54.2510 58 -55.6562 59 -54.1365 60 -54.2307 61 -55.9337 62 -54.3364 63 -54.5131 64 -55.3579 65 -54.6231 66 -54.4666 67 -57.1729 68 -55.3494 69 -55.3509 70 -57.2390 71 -55.1950 72 -55.2962 73 -55.3398 74 -55.2706 75 -57.2805 76 -57.1358 77 -55.2625 78 -54.1284 79 -54.1797 80 -55.7064 81 -54.0916 82 -54.1445 83 -56.4211 84 -54.9854 85 -54.9827 86 -56.0006 87 -55.1453 88 -54.5841 89 -57.8331 90 -55.5624 91 -55.5675 92 -57.6784 93 -55.3743 94 -55.4042 95 -55.3853 96 -55.3658 97 -57.3113 98 -57.2565 99 -55.4085 100 -54.5046 101 -54.3900 102 -55.8226 103 -54.2719 104 -54.4795 105 -55.4203 106 -53.7480 107 -53.8109 108 -53.6083 109 -53.9367 110 -54.0074 111 -70.2315 112 -70.5746 113 -70.8651 114 -70.8252 115 -70.6479 116 -70.5321 117 -70.5434 118 -70.6537 119 -71.1446 120 -70.7606 121 -77.2246 122 -75.7991 123 -75.7756 124 -75.8991 125 -75.9612 126 -76.8178 127 -76.0580 128 -76.1455 129 -76.1078 130 -76.1128 131 -77.2551 132 -76.0515 133 -75.8901 134 -75.4913 135 -75.7354 136 -77.1574 137 -75.8046 138 -75.9815 139 -75.9638 140 -75.8474 141 -77.0909 142 -76.6595 143 -76.4051 144 -76.0255 145 -75.9500 146 -37.9077 147 -38.0631 148 -37.5807 149 -37.5899 150 -37.7127 151 -37.7263 152 -37.4401 153 -37.4705 154 -37.7183 155 -37.6156 156 -38.3687 157 -38.1726 158 -37.2378 159 -37.3663 160 -36.9188 161 -37.2392 162 -37.2924 163 -37.3835 164 -37.5375 165 -37.4016 166 -38.2502 167 -38.0717 168 -37.2059 169 -37.6878 170 -37.3714 171 -37.3994 172 -37.5751 173 -37.6777 174 -37.9921 175 -37.8260 176 -38.1442 177 -38.2276 178 -37.2251 179 -37.6423 180 -37.3301 181 -37.1580 182 -37.8322 183 -38.0699 184 -38.1470 185 -37.7143 186 -38.2898 187 -38.3256 188 -37.6640 189 -37.7044 190 -37.5598 191 -37.7758 192 -36.8338 193 -37.0045 194 -37.2951 195 -37.5344 196 -39.8138 197 -36.7728 E-fermi : -0.3481 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9508 2.00000 2 -22.6423 2.00000 3 -22.6248 2.00000 4 -22.5833 2.00000 5 -22.5734 2.00000 6 -22.5340 2.00000 7 -22.5211 2.00000 8 -22.4954 2.00000 9 -22.4254 2.00000 10 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3914.07318 21.75300 -2981.76021 -176.06930 2235.62032 1119.38681 Hartree 5935.47109 9593.03231 6498.59961 -312.19289 1139.53971 212.21335 E(xc) -2773.05526 -2774.71268 -2772.38639 1.06829 5.74206 4.86496 Local -10663.43152-18345.21431-12211.58453 516.77588 -3304.98325 -1251.96229 n-local -1259.91816 -1259.17387 -1258.54318 -8.21891 -0.00874 -5.06380 augment 137.02194 139.31296 140.78076 -0.40060 2.32816 0.21769 Kinetic 11614.72396 11705.95049 11663.05676 -19.63177 -79.52348 -75.48521 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4435834 -14.2345509 -17.0196335 1.3307082 -1.2852306 4.1715053 in kB -12.1495032 -9.3768504 -11.2114922 0.8765891 -0.8466312 2.7479322 external PRESSURE = -10.9126153 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.483E+02 -.133E+02 -.763E+02 0.519E+02 0.145E+02 0.786E+02 -.356E+01 -.115E+01 -.227E+01 -.134E-02 -.393E-02 0.353E-02 -.553E+02 0.699E+02 -.962E+02 0.559E+02 -.706E+02 0.968E+02 -.528E+00 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3.03655 0.007779 -0.000663 -0.009065 2.80854 3.46606 0.95752 0.002609 -0.000985 0.003470 5.84319 1.53144 12.05068 0.003075 -0.004778 -0.005746 7.03782 0.86384 0.62364 -0.015365 0.006433 -0.001019 11.20745 6.62129 10.34114 0.013103 -0.000502 0.007131 3.72547 2.87164 12.19657 0.000124 -0.004168 0.007835 ----------------------------------------------------------------------------------- total drift: -0.003175 -0.065605 0.020628 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4480216654 eV energy without entropy= -1428.4966120135 energy(sigma->0) = -1428.46421845 d Force =-0.1764722E-03[-0.493E-03, 0.140E-03] d Energy =-0.1308248E-03-0.456E-04 d Force = 0.8249395E+00[ 0.825E+00, 0.825E+00] d Ewald = 0.8249399E+00-0.396E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.7545490E-04 (-0.1418665E-01) number of electron 692.0000078 magnetization augmentation part 29.5159107 magnetization free energy = -0.142844794555E+04 energy without entropy= -0.142849655120E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.2450946E-03 (-0.3133533E-03) number of electron 692.0000078 magnetization augmentation part 29.5154133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9330 0.9330 free energy = -0.142844819064E+04 energy without entropy= -0.142849672921E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1991197E-04 (-0.8148157E-05) number of electron 692.0000078 magnetization augmentation part 29.5155216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4463 1.0177 1.8748 free energy = -0.142844817073E+04 energy without entropy= -0.142849672588E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 4) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2247107E-05 (-0.3877752E-05) number of electron 692.0000078 magnetization augmentation part 29.5155216 magnetization free energy = -0.142844816848E+04 energy without entropy= -0.142849670181E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1066 2 -55.1901 3 -55.2085 4 -57.1260 5 -55.0494 6 -55.2569 7 -55.2726 8 -55.1580 9 -57.1981 10 -57.2198 11 -55.3148 12 -54.3945 13 -54.2757 14 -55.8269 15 -54.3311 16 -54.4461 17 -55.6394 18 -54.2170 19 -54.3184 20 -55.3600 21 -54.3742 22 -54.2091 23 -57.3819 24 -55.4911 25 -55.4860 26 -57.4237 27 -55.3887 28 -55.4973 29 -55.4625 30 -55.3098 31 -57.3604 32 -57.4082 33 -55.2781 34 -54.0787 35 -54.0315 36 -55.3917 37 -53.8407 38 -54.1016 39 -55.5343 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0.009350 0.004203 -0.005115 10.51268 1.48052 12.61870 0.019416 -0.004461 -0.013863 10.15520 1.92398 0.41985 0.007290 -0.007805 -0.024151 11.13126 2.38893 1.30175 -0.001259 0.007726 0.019920 12.47432 2.35519 0.92184 0.005328 -0.000959 0.001879 12.84025 1.88724 13.13412 -0.005107 0.004253 0.012729 9.74171 3.38278 3.06211 0.002241 -0.004297 -0.007768 8.79521 4.02674 2.25836 0.003688 0.002485 -0.003680 7.72796 4.70881 2.84736 -0.006679 0.000089 0.002047 7.59582 4.75050 4.23310 -0.006301 0.001540 0.009332 8.53902 4.09171 5.03459 -0.004990 0.003447 0.005035 9.60085 3.40713 4.45758 0.011545 -0.001453 -0.010700 5.36162 5.37895 5.39952 0.014037 0.005446 -0.001231 5.09297 6.52007 6.34872 -0.001480 -0.003147 -0.005607 6.20400 7.37223 6.33503 -0.010959 0.006119 0.000599 7.14109 6.88439 5.30069 -0.043582 -0.019979 0.023187 6.35782 8.44937 7.20458 -0.013317 -0.001785 -0.000031 5.29397 8.65627 8.07092 -0.002164 -0.004983 -0.002571 4.13823 7.87338 8.03485 0.002175 -0.011189 -0.008558 4.00532 6.77302 7.18496 -0.000754 0.004979 -0.000955 3.14174 8.49503 8.95179 -0.022049 -0.015412 -0.007980 5.10158 9.75460 9.04799 -0.007026 -0.016176 -0.017920 3.04434 10.78481 10.02267 -0.011484 0.007852 0.007496 1.68187 10.94513 9.74875 0.003026 -0.009635 -0.007899 1.01905 12.11851 10.09719 -0.010993 -0.021487 -0.002864 1.72753 13.19490 10.63682 0.010616 -0.005957 -0.001803 3.05537 12.99206 11.02682 0.001196 0.007340 0.008345 3.70643 11.79075 10.74710 0.007542 0.011131 0.009514 1.49493 3.65019 10.05032 -0.027316 -0.011956 -0.057556 0.09510 3.07075 10.20587 0.009679 -0.011338 0.008824 12.50047 3.59366 9.21996 0.008892 0.016578 -0.014374 12.89804 4.29946 8.13592 -0.008006 -0.012394 0.013903 0.90307 4.52363 7.85522 -0.005333 -0.004669 -0.025157 1.86071 4.18608 8.74802 -0.004097 -0.004570 0.015864 11.01228 5.86209 7.92434 0.002900 0.005262 -0.007617 10.81535 6.99262 7.01317 -0.003839 -0.002963 -0.001735 11.45880 6.70570 5.80024 -0.009684 0.002265 -0.009937 12.23701 5.45536 5.98364 -0.014054 0.012128 0.012125 11.33784 7.53312 4.68672 -0.001714 -0.001240 -0.004525 10.58502 8.68247 4.90397 -0.006335 0.003565 -0.006238 10.06551 9.01615 6.15668 -0.002028 0.001468 -0.001350 10.13957 8.17873 7.25731 -0.006349 0.004869 -0.002764 9.29371 10.26702 6.03400 -0.006431 0.003286 0.008935 10.05375 9.66811 3.92625 -0.005148 -0.001705 0.014256 8.57277 11.69876 4.15189 0.000597 -0.002519 0.003096 7.77880 11.58935 3.00615 0.008599 -0.007099 0.006304 6.98941 12.66328 2.59479 -0.000492 -0.007019 -0.000807 6.99643 0.37938 3.34169 0.004702 0.002710 0.003449 7.83398 0.50133 4.45568 -0.002404 0.004625 0.003130 8.62239 12.90861 4.85619 0.007259 0.003235 0.002554 5.55334 1.73859 1.94372 -0.004791 0.004375 -0.003823 4.36719 2.47063 2.04763 0.002265 0.003981 0.006730 3.72496 2.87850 0.88116 -0.001090 0.001270 0.011930 4.24589 2.55019 13.09683 0.001633 -0.002860 0.003740 5.42835 1.81498 13.01759 -0.002447 -0.004778 0.003870 6.10211 1.41624 0.70050 0.006220 -0.003689 -0.006482 11.99096 6.87455 10.95198 -0.007806 -0.010645 0.000375 3.38646 8.48918 1.84124 0.000597 0.004175 -0.004291 6.16574 2.14940 8.83505 -0.000192 0.004516 -0.003038 8.35424 7.44895 12.36803 -0.004140 -0.006802 -0.003047 13.33209 13.01765 4.39330 0.006396 -0.004819 -0.017073 12.21615 1.05535 10.89738 -0.025935 -0.004246 0.016998 6.67197 5.63045 4.88730 -0.014957 0.006778 -0.005889 3.74577 9.66024 9.48863 -0.001630 0.000219 0.009299 11.97771 5.02395 7.32916 0.002718 -0.012083 -0.005126 9.26488 10.57912 4.67128 -0.003824 0.002375 0.003247 3.76176 11.09653 6.72489 -0.009914 -0.006223 0.000389 12.10481 4.86047 12.11468 -0.003328 0.005169 0.002748 12.46129 8.97611 10.07315 -0.007226 0.008625 -0.014736 3.08074 6.24155 2.45344 0.000244 0.011341 0.007484 3.32006 10.48440 0.60054 0.006080 -0.003281 0.001661 12.20811 11.48330 12.63473 0.003674 -0.001148 0.000863 7.71458 1.04326 10.21223 -0.000461 -0.004138 0.012500 4.79089 3.82690 7.95707 0.020315 -0.013584 0.009866 9.70670 5.75405 13.29991 0.009244 0.001523 0.014508 6.44541 8.42417 11.38921 0.008664 -0.008834 0.001075 10.88852 2.76563 2.61485 -0.004851 0.004878 0.003285 11.89934 11.28075 5.04766 -0.001023 -0.001138 -0.003090 1.51401 1.27524 4.57862 -0.008178 -0.013938 0.001441 10.28310 13.31525 10.30560 0.011543 0.010336 -0.001139 2.25827 3.72963 11.01840 0.022181 0.005711 0.026339 1.23443 1.01596 10.83488 -0.008550 0.011144 -0.001163 4.65917 4.43211 5.11266 0.003143 0.010215 -0.004418 8.13251 7.44370 4.85388 0.028022 0.011425 -0.015745 2.00365 8.09311 9.16840 0.031904 0.018084 -0.000872 5.91421 10.59643 9.38281 -0.006287 -0.007959 -0.001741 6.17475 1.45496 3.14680 -0.000824 0.005169 0.002364 10.45454 5.65399 9.00051 0.006645 0.004998 0.006788 12.98316 4.88922 5.20454 0.003520 -0.009290 -0.002965 8.74417 10.88756 6.94139 0.005739 -0.006680 -0.012141 10.19593 9.68848 2.71878 0.001703 0.001881 -0.004816 1.34515 9.90535 11.91703 0.000051 -0.006537 0.000844 1.03495 5.26133 0.47330 -0.001827 0.005487 0.001865 5.21382 10.36533 2.42081 -0.001419 0.001366 -0.000675 5.36275 11.62816 4.55378 0.006334 0.001342 0.000795 2.19064 9.21553 6.19067 -0.003298 -0.003095 0.000287 2.05330 7.94015 4.05987 -0.006845 0.001814 -0.001390 6.47432 11.56650 6.70784 0.004518 -0.006560 0.000373 7.49779 0.08804 7.71565 -0.000266 -0.006714 0.000789 3.58937 1.72724 8.50271 -0.003115 0.001492 0.004540 2.55971 13.14829 7.50363 -0.005147 0.004473 0.003921 5.34574 6.19400 9.67283 0.000876 0.009871 -0.005299 8.89199 3.30393 11.88129 -0.003101 0.001156 0.008403 10.23967 7.70947 0.78404 -0.005885 0.000879 0.001103 11.98338 9.44477 0.84703 -0.005683 0.004517 -0.001399 10.10442 11.47755 11.02209 0.006129 0.003310 -0.001039 8.36754 9.73246 10.92326 0.002147 -0.000291 -0.002135 1.26582 11.84980 0.10517 0.012805 -0.003363 -0.004022 1.82436 12.53617 2.42840 0.005642 -0.000860 -0.003995 11.02296 13.06872 3.24518 -0.005835 0.001162 -0.001908 10.46712 12.28424 0.96899 -0.007068 -0.002083 -0.000887 1.47567 1.84184 7.60380 0.018155 0.009134 0.001102 10.86092 12.22428 7.70290 0.010098 0.008377 -0.004299 9.74364 1.10826 11.94453 -0.009418 -0.002795 -0.000117 9.10995 1.88396 0.72130 -0.030171 -0.000493 0.007901 13.23626 2.67007 1.63606 0.009722 0.007203 0.008382 0.49306 1.84831 12.87331 0.009890 -0.000572 0.003884 8.92793 4.06587 1.18107 0.003818 -0.006571 -0.013826 7.01303 5.24483 2.22160 -0.006020 -0.000022 -0.002300 8.44854 4.14044 6.12209 -0.009381 0.004576 0.002162 10.35048 2.90540 5.07097 0.004271 -0.005081 0.004807 7.23262 9.09887 7.20997 -0.000805 0.002522 -0.000218 3.10799 6.15855 7.17074 -0.000431 -0.000751 -0.002010 1.10400 10.14522 9.29277 -0.003636 0.005038 -0.001131 13.35378 12.14728 9.93608 -0.009956 -0.003213 -0.004338 3.58757 0.32206 11.54112 -0.001035 -0.003142 0.000793 4.74434 11.66555 11.04324 -0.001723 0.000561 -0.002771 13.16993 3.36752 11.21679 -0.005435 0.006392 0.009049 11.44414 3.42713 9.42630 0.002319 0.001158 -0.000047 1.17355 4.99465 6.90957 0.000254 -0.003594 0.004048 2.91241 4.40279 8.56716 0.006792 -0.004827 -0.008664 11.76879 7.28175 3.71695 -0.003766 0.000948 0.001863 9.69136 8.42560 8.22017 -0.000992 -0.002768 -0.002641 7.75347 10.65094 2.45278 0.002331 0.001175 0.001567 6.33537 12.55050 1.73179 -0.005607 0.000437 -0.003413 7.82349 1.43745 5.00978 -0.003820 0.004698 0.000530 9.25134 13.00030 5.73927 0.002006 -0.000567 0.000294 3.98144 2.72472 3.03628 0.007959 0.000172 -0.005392 2.80848 3.46581 0.95730 0.001830 -0.000392 0.003882 5.84386 1.53195 12.05055 0.001921 -0.004527 -0.003700 7.03790 0.86374 0.62364 -0.011614 0.004662 -0.000469 11.20764 6.62175 10.34096 0.005203 -0.002445 0.001161 3.72606 2.87195 12.19650 0.000865 -0.004712 0.008759 ----------------------------------------------------------------------------------- total drift: -0.016743 -0.065467 0.019846 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4481684843 eV energy without entropy= -1428.4967018064 energy(sigma->0) = -1428.46434626 d Force = 0.1567270E-03[-0.704E-04, 0.384E-03] d Energy = 0.1468189E-03 0.991E-05 d Force =-0.6426726E+00[-0.643E+00,-0.643E+00] d Ewald =-0.6426729E+00 0.383E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1957669E-03 (-0.9155002E-02) number of electron 692.0000080 magnetization augmentation part 29.5151096 magnetization free energy = -0.142844836650E+04 energy without entropy= -0.142849690255E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1528210E-03 (-0.1959353E-03) number of electron 692.0000080 magnetization augmentation part 29.5152329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9108 0.9108 free energy = -0.142844851932E+04 energy without entropy= -0.142849707422E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 3) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.1285138E-04 (-0.4718048E-05) number of electron 692.0000080 magnetization augmentation part 29.5152636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4529 0.9995 1.9063 free energy = -0.142844850647E+04 energy without entropy= -0.142849706134E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 4) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.9000432E-06 (-0.2835802E-05) number of electron 692.0000080 magnetization augmentation part 29.5152636 magnetization free energy = -0.142844850557E+04 energy without entropy= -0.142849704527E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1064 2 -55.1899 3 -55.2086 4 -57.1263 5 -55.0496 6 -55.2569 7 -55.2724 8 -55.1573 9 -57.1975 10 -57.2201 11 -55.3147 12 -54.3948 13 -54.2764 14 -55.8269 15 -54.3308 16 -54.4457 17 -55.6392 18 -54.2172 19 -54.3185 20 -55.3602 21 -54.3742 22 -54.2091 23 -57.3816 24 -55.4910 25 -55.4862 26 -57.4241 27 -55.3890 28 -55.4976 29 -55.4629 30 -55.3097 31 -57.3608 32 -57.4085 33 -55.2785 34 -54.0792 35 -54.0320 36 -55.3920 37 -53.8409 38 -54.1022 39 -55.5337 40 -54.1000 41 -54.2676 42 -55.2156 43 -54.2287 44 -54.0879 45 -57.2689 46 -55.2941 47 -55.3719 48 -57.2573 49 -55.2379 50 -55.4445 51 -55.2158 52 -55.1612 53 -56.9066 54 -57.4572 55 -55.3320 56 -54.1662 57 -54.2517 58 -55.6573 59 -54.1368 60 -54.2309 61 -55.9347 62 -54.3371 63 -54.5140 64 -55.3594 65 -54.6242 66 -54.4675 67 -57.1737 68 -55.3501 69 -55.3517 70 -57.2394 71 -55.1955 72 -55.2964 73 -55.3398 74 -55.2709 75 -57.2806 76 -57.1345 77 -55.2628 78 -54.1284 79 -54.1805 80 -55.7072 81 -54.0920 82 -54.1446 83 -56.4205 84 -54.9876 85 -54.9839 86 -56.0018 87 -55.1479 88 -54.5870 89 -57.8334 90 -55.5628 91 -55.5680 92 -57.6783 93 -55.3746 94 -55.4045 95 -55.3853 96 -55.3659 97 -57.3114 98 -57.2559 99 -55.4079 100 -54.5040 101 -54.3897 102 -55.8219 103 -54.2716 104 -54.4795 105 -55.4193 106 -53.7472 107 -53.8105 108 -53.6073 109 -53.9362 110 -54.0064 111 -70.2324 112 -70.5742 113 -70.8645 114 -70.8265 115 -70.6467 116 -70.5307 117 -70.5468 118 -70.6515 119 -71.1454 120 -70.7600 121 -77.2244 122 -75.8011 123 -75.7732 124 -75.8998 125 -75.9597 126 -76.8194 127 -76.0562 128 -76.1474 129 -76.1050 130 -76.1145 131 -77.2574 132 -76.0504 133 -75.8929 134 -75.4915 135 -75.7286 136 -77.1583 137 -75.8053 138 -75.9761 139 -75.9684 140 -75.8450 141 -77.0895 142 -76.6591 143 -76.4033 144 -76.0272 145 -75.9479 146 -37.9092 147 -38.0646 148 -37.5802 149 -37.5903 150 -37.7133 151 -37.7255 152 -37.4409 153 -37.4710 154 -37.7184 155 -37.6159 156 -38.3673 157 -38.1709 158 -37.2381 159 -37.3685 160 -36.9192 161 -37.2403 162 -37.2920 163 -37.3833 164 -37.5370 165 -37.4011 166 -38.2487 167 -38.0741 168 -37.2048 169 -37.6831 170 -37.3708 171 -37.3975 172 -37.5746 173 -37.6780 174 -37.9926 175 -37.8258 176 -38.1430 177 -38.2278 178 -37.2268 179 -37.6427 180 -37.3313 181 -37.1588 182 -37.8327 183 -38.0698 184 -38.1509 185 -37.7146 186 -38.2905 187 -38.3263 188 -37.6642 189 -37.7040 190 -37.5598 191 -37.7764 192 -36.8352 193 -37.0050 194 -37.2940 195 -37.5362 196 -39.8163 197 -36.7720 E-fermi : -0.3475 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9492 2.00000 2 -22.6424 2.00000 3 -22.6238 2.00000 4 -22.5844 2.00000 5 -22.5773 2.00000 6 -22.5333 2.00000 7 -22.5192 2.00000 8 -22.4953 2.00000 9 -22.4218 2.00000 10 -22.3989 2.00000 11 -22.3533 2.00000 12 -22.3505 2.00000 13 -22.3060 2.00000 14 -22.2398 2.00000 15 -22.1825 2.00000 16 -22.0597 2.00000 17 -22.0439 2.00000 18 -21.9386 2.00000 19 -21.8825 2.00000 20 -21.8500 2.00000 21 -21.8366 2.00000 22 -21.8122 2.00000 23 -21.7570 2.00000 24 -21.6983 2.00000 25 -21.4667 2.00000 26 -20.2418 2.00000 27 -19.9113 2.00000 28 -19.8449 2.00000 29 -19.8359 2.00000 30 -19.7358 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0.002538 -0.000145 0.004498 12.20860 11.48336 12.63440 -0.001847 -0.003587 0.003192 7.71408 1.04337 10.21335 -0.000221 -0.000424 0.005048 4.79160 3.82692 7.95680 0.007893 -0.008081 0.005347 9.70659 5.75434 13.30065 -0.003046 0.005505 -0.000795 6.44563 8.42438 11.38910 0.007058 -0.007363 0.001192 10.88874 2.76580 2.61499 -0.012249 0.005453 0.001577 11.89960 11.28081 5.04758 -0.001124 0.001581 -0.003181 1.51436 1.27508 4.57847 -0.002286 -0.004174 0.001384 10.28290 13.31562 10.30524 0.009821 0.006443 0.000901 2.25871 3.73000 11.01810 0.004653 0.001510 0.005968 1.23459 1.01600 10.83492 -0.014533 0.013605 -0.003936 4.65863 4.43248 5.11220 0.007776 0.003879 -0.002823 8.13239 7.44377 4.85358 0.005185 -0.001346 -0.001162 2.00347 8.09297 9.16874 0.016709 0.011860 -0.001715 5.91393 10.59600 9.38261 -0.003807 -0.003459 -0.000280 6.17489 1.45535 3.14702 -0.002508 0.002472 -0.003816 10.45474 5.65423 9.00062 0.007698 0.002709 0.002340 12.98289 4.88886 5.20413 -0.003746 0.000237 0.010004 8.74442 10.88772 6.94143 -0.000014 -0.004742 -0.003671 10.19601 9.68872 2.71893 0.000635 0.000852 -0.004544 1.34523 9.90490 11.91694 0.000085 -0.005613 0.000631 1.03480 5.26119 0.47362 -0.001517 0.002541 0.003822 5.21387 10.36523 2.42085 -0.002783 -0.000257 -0.000146 5.36306 11.62801 4.55392 0.004182 -0.001159 -0.000395 2.19038 9.21574 6.19054 -0.004960 -0.003265 0.002681 2.05290 7.94061 4.05982 -0.009157 -0.000870 -0.000620 6.47436 11.56637 6.70819 0.004865 -0.007009 -0.000106 7.49806 0.08777 7.71589 -0.002407 -0.006118 0.000971 3.58971 1.72727 8.50302 -0.004567 0.002133 0.004850 2.55995 13.14853 7.50405 -0.008924 0.003754 0.003720 5.34630 6.19420 9.67233 0.001469 0.009554 -0.004602 8.89156 3.30428 11.88228 -0.001955 -0.000762 0.008057 10.23926 7.70981 0.78414 -0.004566 0.003556 -0.000130 11.98334 9.44507 0.84710 -0.003936 0.004773 -0.000025 10.10517 11.47737 11.02157 0.005916 0.007421 -0.004048 8.36799 9.73253 10.92275 0.001910 0.000759 -0.002727 1.26607 11.84979 0.10505 0.016815 -0.004603 -0.007823 1.82483 12.53619 2.42802 0.008665 -0.001049 -0.002895 11.02333 13.06885 3.24488 -0.002748 -0.000163 -0.004116 10.46767 12.28438 0.96877 -0.006345 -0.001856 -0.000236 1.47588 1.84186 7.60372 0.016092 0.007268 0.001374 10.86093 12.22485 7.70261 0.005396 0.004511 -0.003942 9.74359 1.10803 11.94471 -0.007168 -0.002111 -0.000328 9.10998 1.88361 0.72146 -0.026583 -0.000523 0.005464 13.23622 2.66980 1.63614 0.008539 0.006890 0.006489 0.49312 1.84803 12.87349 0.006286 0.000052 0.004584 8.92803 4.06574 1.18081 0.002122 -0.006140 -0.008359 7.01263 5.24456 2.22125 -0.003826 -0.000905 0.000475 8.44797 4.14052 6.12181 -0.007579 0.004167 0.007703 10.35029 2.90572 5.07096 0.005870 -0.006283 0.005667 7.23219 9.09862 7.20956 -0.001167 0.002643 0.000548 3.10754 6.15870 7.17066 -0.000641 -0.001864 -0.002617 1.10390 10.14513 9.29282 -0.001833 0.007284 0.000127 13.35377 12.14721 9.93593 -0.010524 -0.002845 -0.004068 3.58731 0.32189 11.54113 0.001304 0.000313 0.002840 4.74415 11.66542 11.04352 0.000199 0.001494 -0.002375 13.17012 3.36758 11.21673 -0.003759 0.005740 0.007596 11.44411 3.42738 9.42647 0.005510 0.001373 -0.000639 1.17316 4.99406 6.90919 0.003001 -0.001143 -0.000874 2.91243 4.40238 8.56649 0.004359 -0.004989 -0.007725 11.76872 7.28173 3.71704 -0.002534 0.000403 -0.002184 9.69147 8.42553 8.22014 -0.000968 -0.002945 -0.003237 7.75345 10.65105 2.45309 0.002219 0.002189 0.001834 6.33520 12.55057 1.73199 -0.003147 0.001035 -0.000480 7.82348 1.43774 5.00985 -0.003460 0.004984 0.001340 9.25139 13.00047 5.73935 0.003788 0.000333 0.003164 3.98189 2.72537 3.03643 0.006485 0.000537 -0.003916 2.80854 3.46599 0.95751 0.001480 -0.000200 0.003850 5.84337 1.53152 12.05061 0.001558 -0.003994 -0.003092 7.03772 0.86386 0.62364 -0.008909 0.002771 -0.001391 11.20755 6.62138 10.34111 0.007156 -0.001985 0.002571 3.72562 2.87167 12.19664 -0.000551 -0.003748 0.006633 ----------------------------------------------------------------------------------- total drift: -0.013954 -0.069930 0.018025 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4485055678 eV energy without entropy= -1428.4970452693 energy(sigma->0) = -1428.46468547 d Force = 0.3426775E-03[ 0.230E-03, 0.455E-03] d Energy = 0.3370835E-03 0.559E-05 d Force = 0.8734613E+00[ 0.874E+00, 0.873E+00] d Ewald = 0.8734617E+00-0.355E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000337 1 .order -0.000343 -0.000455 -0.000230 (g-gl).g = 0.198E-02 g.g = 0.197E-02 gl.gl = 0.178E-02 g(Force) = 0.197E-02 g(Stress)= 0.000E+00 ortho = 0.233E-03 gamma = 1.11427 trial = 0.20449 opt step = 0.41422 (harmonic = 0.41422) maximal distance =0.00225097 next E = -1428.448629 (d E = -0.00046) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4357787E-04 (-0.9699051E-02) number of electron 692.0000081 magnetization augmentation part 29.5145862 magnetization free energy = -0.142844855005E+04 energy without entropy= -0.142849707909E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1662660E-03 (-0.2107289E-03) number of electron 692.0000081 magnetization augmentation part 29.5148263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9147 0.9147 free energy = -0.142844871631E+04 energy without entropy= -0.142849727378E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 3) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.1247677E-04 (-0.5124779E-05) number of electron 692.0000081 magnetization augmentation part 29.5148389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4469 0.9773 1.9164 free energy = -0.142844870383E+04 energy without entropy= -0.142849725362E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 4) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.3319001E-06 (-0.3296883E-05) number of electron 692.0000081 magnetization augmentation part 29.5148389 magnetization free energy = -0.142844870417E+04 energy without entropy= -0.142849723818E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1064 2 -55.1898 3 -55.2086 4 -57.1261 5 -55.0495 6 -55.2568 7 -55.2722 8 -55.1570 9 -57.1974 10 -57.2203 11 -55.3147 12 -54.3948 13 -54.2767 14 -55.8269 15 -54.3306 16 -54.4455 17 -55.6392 18 -54.2174 19 -54.3187 20 -55.3603 21 -54.3742 22 -54.2090 23 -57.3814 24 -55.4913 25 -55.4865 26 -57.4244 27 -55.3892 28 -55.4977 29 -55.4632 30 -55.3099 31 -57.3610 32 -57.4087 33 -55.2787 34 -54.0794 35 -54.0322 36 -55.3924 37 -53.8413 38 -54.1028 39 -55.5334 40 -54.0994 41 -54.2673 42 -55.2154 43 -54.2285 44 -54.0876 45 -57.2686 46 -55.2945 47 -55.3723 48 -57.2575 49 -55.2383 50 -55.4449 51 -55.2162 52 -55.1613 53 -56.9072 54 -57.4575 55 -55.3318 56 -54.1659 57 -54.2516 58 -55.6568 59 -54.1363 60 -54.2305 61 -55.9347 62 -54.3375 63 -54.5143 64 -55.3599 65 -54.6244 66 -54.4676 67 -57.1741 68 -55.3503 69 -55.3522 70 -57.2392 71 -55.1959 72 -55.2965 73 -55.3401 74 -55.2713 75 -57.2813 76 -57.1337 77 -55.2626 78 -54.1283 79 -54.1805 80 -55.7071 81 -54.0915 82 -54.1445 83 -56.4204 84 -54.9885 85 -54.9846 86 -56.0024 87 -55.1488 88 -54.5883 89 -57.8339 90 -55.5631 91 -55.5684 92 -57.6785 93 -55.3747 94 -55.4048 95 -55.3855 96 -55.3661 97 -57.3115 98 -57.2555 99 -55.4078 100 -54.5039 101 -54.3898 102 -55.8218 103 -54.2715 104 -54.4793 105 -55.4192 106 -53.7471 107 -53.8104 108 -53.6073 109 -53.9361 110 -54.0064 111 -70.2320 112 -70.5744 113 -70.8640 114 -70.8275 115 -70.6457 116 -70.5303 117 -70.5482 118 -70.6502 119 -71.1463 120 -70.7596 121 -77.2242 122 -75.8012 123 -75.7726 124 -75.8999 125 -75.9600 126 -76.8199 127 -76.0557 128 -76.1486 129 -76.1039 130 -76.1148 131 -77.2577 132 -76.0498 133 -75.8939 134 -75.4927 135 -75.7269 136 -77.1593 137 -75.8056 138 -75.9738 139 -75.9705 140 -75.8441 141 -77.0894 142 -76.6597 143 -76.4022 144 -76.0281 145 -75.9472 146 -37.9093 147 -38.0654 148 -37.5795 149 -37.5893 150 -37.7139 151 -37.7262 152 -37.4412 153 -37.4703 154 -37.7186 155 -37.6169 156 -38.3674 157 -38.1711 158 -37.2372 159 -37.3691 160 -36.9211 161 -37.2408 162 -37.2929 163 -37.3839 164 -37.5357 165 -37.4002 166 -38.2485 167 -38.0759 168 -37.2040 169 -37.6814 170 -37.3696 171 -37.3962 172 -37.5729 173 -37.6773 174 -37.9943 175 -37.8262 176 -38.1433 177 -38.2282 178 -37.2263 179 -37.6426 180 -37.3321 181 -37.1590 182 -37.8325 183 -38.0694 184 -38.1531 185 -37.7148 186 -38.2912 187 -38.3262 188 -37.6636 189 -37.7028 190 -37.5599 191 -37.7770 192 -36.8357 193 -37.0046 194 -37.2933 195 -37.5369 196 -39.8152 197 -36.7728 E-fermi : -0.3474 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9484 2.00000 2 -22.6433 2.00000 3 -22.6228 2.00000 4 -22.5851 2.00000 5 -22.5774 2.00000 6 -22.5323 2.00000 7 -22.5186 2.00000 8 -22.4955 2.00000 9 -22.4194 2.00000 10 -22.3987 2.00000 11 -22.3536 2.00000 12 -22.3485 2.00000 13 -22.3075 2.00000 14 -22.2407 2.00000 15 -22.1817 2.00000 16 -22.0600 2.00000 17 -22.0425 2.00000 18 -21.9392 2.00000 19 -21.8838 2.00000 20 -21.8508 2.00000 21 -21.8386 2.00000 22 -21.8106 2.00000 23 -21.7582 2.00000 24 -21.6973 2.00000 25 -21.4607 2.00000 26 -20.2418 2.00000 27 -19.9110 2.00000 28 -19.8453 2.00000 29 -19.8358 2.00000 30 -19.7355 2.00000 31 -19.6977 2.00000 32 -19.6868 2.00000 33 -19.6523 2.00000 34 -19.6103 2.00000 35 -19.3391 2.00000 36 -18.1261 2.00000 37 -18.0585 2.00000 38 -17.9320 2.00000 39 -17.8894 2.00000 40 -17.7061 2.00000 41 -17.2446 2.00000 42 -17.0887 2.00000 43 -17.0727 2.00000 44 -16.9335 2.00000 45 -16.8594 2.00000 46 -16.8029 2.00000 47 -16.7214 2.00000 48 -16.6457 2.00000 49 -16.5486 2.00000 50 -16.3569 2.00000 51 -15.9805 2.00000 52 -15.9103 2.00000 53 -15.8158 2.00000 54 -15.7095 2.00000 55 -15.5777 2.00000 56 -15.3228 2.00000 57 -15.2367 2.00000 58 -15.2080 2.00000 59 -15.0282 2.00000 60 -14.9626 2.00000 61 -14.9465 2.00000 62 -14.7394 2.00000 63 -14.7075 2.00000 64 -14.6767 2.00000 65 -14.3790 2.00000 66 -14.2941 2.00000 67 -14.2458 2.00000 68 -14.1777 2.00000 69 -14.1513 2.00000 70 -14.1310 2.00000 71 -14.0421 2.00000 72 -13.9856 2.00000 73 -13.9412 2.00000 74 -13.9250 2.00000 75 -13.8804 2.00000 76 -13.8211 2.00000 77 -13.6665 2.00000 78 -13.5968 2.00000 79 -13.4466 2.00000 80 -13.3374 2.00000 81 -12.9987 2.00000 82 -12.8753 2.00000 83 -12.8470 2.00000 84 -12.7438 2.00000 85 -12.6150 2.00000 86 -12.5223 2.00000 87 -12.5087 2.00000 88 -12.4612 2.00000 89 -12.4025 2.00000 90 -12.2420 2.00000 91 -12.1313 2.00000 92 -11.9612 2.00000 93 -11.9247 2.00000 94 -11.6971 2.00000 95 -11.6612 2.00000 96 -11.5724 2.00000 97 -11.4197 2.00000 98 -11.4041 2.00000 99 -11.2780 2.00000 100 -11.1652 2.00000 101 -11.1256 2.00000 102 -11.0241 2.00000 103 -10.9985 2.00000 104 -10.9505 2.00000 105 -10.9316 2.00000 106 -10.8520 2.00000 107 -10.7885 2.00000 108 -10.6470 2.00000 109 -10.6091 2.00000 110 -10.5250 2.00000 111 -10.5019 2.00000 112 -10.4847 2.00000 113 -10.3744 2.00000 114 -10.3321 2.00000 115 -10.2890 2.00000 116 -10.2258 2.00000 117 -10.2212 2.00000 118 -10.1570 2.00000 119 -10.1378 2.00000 120 -10.0570 2.00000 121 -10.0095 2.00000 122 -9.9605 2.00000 123 -9.8738 2.00000 124 -9.7546 2.00000 125 -9.6648 2.00000 126 -9.5285 2.00000 127 -9.4257 2.00000 128 -9.3728 2.00000 129 -9.2807 2.00000 130 -9.1710 2.00000 131 -9.1303 2.00000 132 -9.0708 2.00000 133 -9.0541 2.00000 134 -8.9985 2.00000 135 -8.9056 2.00000 136 -8.8148 2.00000 137 -8.7705 2.00000 138 -8.7530 2.00000 139 -8.7395 2.00000 140 -8.6632 2.00000 141 -8.6517 2.00000 142 -8.4225 2.00000 143 -8.3548 2.00000 144 -8.3039 2.00000 145 -8.2380 2.00000 146 -8.0995 2.00000 147 -8.0630 2.00000 148 -8.0355 2.00000 149 -7.9717 2.00000 150 -7.8617 2.00000 151 -7.8202 2.00000 152 -7.8035 2.00000 153 -7.7535 2.00000 154 -7.7367 2.00000 155 -7.6677 2.00000 156 -7.6260 2.00000 157 -7.5821 2.00000 158 -7.5290 2.00000 159 -7.4875 2.00000 160 -7.3782 2.00000 161 -7.3465 2.00000 162 -7.3012 2.00000 163 -7.2554 2.00000 164 -7.1702 2.00000 165 -7.1503 2.00000 166 -7.1127 2.00000 167 -7.0969 2.00000 168 -7.0775 2.00000 169 -7.0722 2.00000 170 -7.0591 2.00000 171 -7.0065 2.00000 172 -6.9845 2.00000 173 -6.9712 2.00000 174 -6.9587 2.00000 175 -6.9200 2.00000 176 -6.8883 2.00000 177 -6.8654 2.00000 178 -6.8440 2.00000 179 -6.8089 2.00000 180 -6.7752 2.00000 181 -6.7664 2.00000 182 -6.7506 2.00000 183 -6.7000 2.00000 184 -6.6914 2.00000 185 -6.6419 2.00000 186 -6.6389 2.00000 187 -6.6157 2.00000 188 -6.5920 2.00000 189 -6.5408 2.00000 190 -6.5267 2.00000 191 -6.4730 2.00000 192 -6.4336 2.00000 193 -6.4132 2.00000 194 -6.3928 2.00000 195 -6.3517 2.00000 196 -6.3343 2.00000 197 -6.3292 2.00000 198 -6.3121 2.00000 199 -6.2914 2.00000 200 -6.2462 2.00000 201 -6.2262 2.00000 202 -6.1828 2.00000 203 -6.1473 2.00000 204 -6.1334 2.00000 205 -6.1027 2.00000 206 -6.0767 2.00000 207 -6.0627 2.00000 208 -6.0533 2.00000 209 -6.0038 2.00000 210 -5.9803 2.00000 211 -5.9600 2.00000 212 -5.9498 2.00000 213 -5.9038 2.00000 214 -5.8965 2.00000 215 -5.8691 2.00000 216 -5.8602 2.00000 217 -5.8451 2.00000 218 -5.8195 2.00000 219 -5.8057 2.00000 220 -5.7798 2.00000 221 -5.7513 2.00000 222 -5.7245 2.00000 223 -5.7051 2.00000 224 -5.6629 2.00000 225 -5.6424 2.00000 226 -5.6335 2.00000 227 -5.5909 2.00000 228 -5.5705 2.00000 229 -5.5274 2.00000 230 -5.5039 2.00000 231 -5.4864 2.00000 232 -5.4712 2.00000 233 -5.4675 2.00000 234 -5.4139 2.00000 235 -5.4033 2.00000 236 -5.3514 2.00000 237 -5.3270 2.00000 238 -5.3061 2.00000 239 -5.2771 2.00000 240 -5.2565 2.00000 241 -5.2354 2.00000 242 -5.2070 2.00000 243 -5.1896 2.00000 244 -5.1566 2.00000 245 -5.1342 2.00000 246 -5.1277 2.00000 247 -5.0706 2.00000 248 -5.0553 2.00000 249 -5.0438 2.00000 250 -5.0313 2.00000 251 -5.0088 2.00000 252 -4.9606 2.00000 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0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3916.01716 20.40380 -2979.59434 -175.87629 2235.43822 1119.56128 Hartree 5934.21298 9592.02404 6499.82454 -312.11754 1139.57512 212.63181 E(xc) -2773.03959 -2774.69696 -2772.36293 1.06915 5.74148 4.86412 Local -10660.36952-18342.90812-12214.87471 516.51315 -3304.88323 -1252.63891 n-local -1259.88904 -1259.14470 -1258.51438 -8.22571 -0.00872 -5.05687 augment 137.02149 139.31447 140.77549 -0.39986 2.32961 0.21934 Kinetic 11614.70659 11705.93725 11662.79630 -19.59934 -79.48729 -75.43692 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5567002 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7.82347 1.43805 5.00991 -0.003035 0.005324 0.002244 9.25143 13.00064 5.73943 0.005618 0.001272 0.006112 3.98236 2.72602 3.03658 0.005039 0.001114 -0.002337 2.80860 3.46617 0.95772 0.001159 0.000001 0.003819 5.84287 1.53108 12.05067 0.001084 -0.003630 -0.002523 7.03754 0.86398 0.62363 -0.006019 0.000762 -0.002386 11.20746 6.62100 10.34126 0.009029 -0.001762 0.003975 3.72518 2.87138 12.19678 -0.002108 -0.002790 0.004309 ----------------------------------------------------------------------------------- total drift: -0.011680 -0.065441 0.022476 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4487041668 eV energy without entropy= -1428.4972381833 energy(sigma->0) = -1428.46488217 d Force = 0.1610448E-03[ 0.858E-04, 0.236E-03] d Energy = 0.1985990E-03-0.376E-04 d Force = 0.8965614E+00[ 0.897E+00, 0.896E+00] d Ewald = 0.8965610E+00 0.381E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6631329E-03 (-0.3873392E-01) number of electron 692.0000084 magnetization augmentation part 29.5135648 magnetization free energy = -0.142844804070E+04 energy without entropy= -0.142849653857E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.6611842E-03 (-0.8387604E-03) number of electron 692.0000084 magnetization augmentation part 29.5140271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9128 0.9128 free energy = -0.142844870189E+04 energy without entropy= -0.142849726269E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.5049197E-04 (-0.2069694E-04) number of electron 692.0000084 magnetization augmentation part 29.5140465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4402 0.9854 1.8949 free energy = -0.142844865139E+04 energy without entropy= -0.142849719361E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 4) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.2352754E-06 (-0.1275133E-04) number of electron 692.0000084 magnetization augmentation part 29.5136264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3794 2.2679 0.9351 0.9351 free energy = -0.142844865116E+04 energy without entropy= -0.142849716376E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 5) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.5067122E-06 (-0.2007413E-05) number of electron 692.0000084 magnetization augmentation part 29.5136264 magnetization free energy = -0.142844865167E+04 energy without entropy= -0.142849717176E+04 -------------------------------------------------------------------------------------------------------- average 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-------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3919.38206 17.57885 -2975.19973 -174.73161 2235.30515 1120.46703 Hartree 5931.76761 9590.17880 6502.30236 -311.73512 1139.71454 213.44932 E(xc) -2773.03056 -2774.68919 -2772.33954 1.07310 5.74042 4.86452 Local -10654.63344-18338.40941-12221.57090 515.08219 -3304.93815 -1254.38713 n-local -1259.85058 -1259.12204 -1258.50869 -8.23885 -0.00767 -5.04912 augment 137.01555 139.31835 140.76811 -0.40096 2.33153 0.21990 Kinetic 11614.68850 11706.04959 11662.49731 -19.63172 -79.45248 -75.39798 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6074337 -14.2775026 -17.2335429 1.4170200 -1.3066555 4.1665486 in kB -12.2574378 -9.4051444 -11.3524027 0.9334460 -0.8607446 2.7446671 external PRESSURE = -11.0049949 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are 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0.002256 -0.005295 -0.003288 7.59487 4.75034 4.23286 -0.006053 0.007261 -0.018206 8.53830 4.09184 5.03428 -0.018439 0.012560 -0.017862 9.60034 3.40777 4.45704 0.008292 -0.004274 0.005439 5.36076 5.37917 5.39834 -0.012834 0.001650 -0.009212 5.09100 6.51948 6.34712 0.010007 0.007427 0.005235 6.20177 7.37151 6.33363 0.002149 0.035044 0.025805 7.13930 6.88389 5.30051 0.062485 0.041242 -0.042744 6.35567 8.44884 7.20373 0.005201 -0.015976 -0.026682 5.29261 8.65569 8.07010 -0.025699 -0.006540 0.004917 4.13691 7.87287 8.03428 -0.011020 -0.023155 -0.016724 4.00393 6.77287 7.18383 -0.011425 0.005498 0.007276 3.13970 8.49376 8.95163 0.063238 0.026260 -0.007115 5.09999 9.75351 9.04691 -0.008924 -0.011138 -0.000742 3.04420 10.78449 10.02363 -0.015051 -0.001030 -0.006186 1.68188 10.94488 9.74908 -0.010073 -0.004526 -0.005812 1.01885 12.11851 10.09732 -0.004105 -0.022500 -0.008409 1.72737 13.19542 10.63643 0.005589 -0.033650 -0.001857 3.05460 12.99187 11.02690 0.011862 0.002570 0.006295 3.70611 11.79090 10.74767 0.002291 -0.006676 0.004510 1.49565 3.64964 10.04784 0.020285 -0.005100 0.063246 0.09577 3.07068 10.20540 0.010359 -0.004600 0.006698 12.50069 3.59395 9.21968 -0.003192 0.002079 0.004593 12.89787 4.29871 8.13516 -0.004072 -0.013202 0.006998 0.90279 4.52163 7.85338 -0.020858 -0.004118 -0.006395 1.86055 4.18468 8.74629 0.021732 0.001333 -0.009771 11.01232 5.86179 7.92389 -0.005195 -0.003439 0.012031 10.81449 6.99162 7.01255 -0.000662 -0.000522 -0.012813 11.45732 6.70421 5.79917 -0.009640 0.016189 0.007792 12.23591 5.45434 5.98314 0.023718 -0.026162 -0.039796 11.33683 7.53267 4.68635 -0.005021 -0.005367 0.000549 10.58389 8.68198 4.90337 -0.004227 0.000767 0.011199 10.06446 9.01554 6.15609 0.001337 -0.011796 0.019151 10.13894 8.17803 7.25670 -0.002947 0.001097 0.000867 9.29343 10.26680 6.03481 0.009725 -0.001777 -0.031908 10.05330 9.66836 3.92694 -0.004880 0.006277 -0.013861 8.57302 11.69936 4.15295 -0.005282 0.008172 -0.002471 7.77889 11.59009 3.00720 0.004008 -0.005834 0.004655 6.98923 12.66400 2.59577 -0.003629 -0.000684 -0.006432 6.99670 0.38069 3.34232 0.003709 -0.011952 0.002553 7.83405 0.50240 4.45639 0.003571 -0.003231 0.001987 8.62266 12.90965 4.85691 -0.001800 -0.004730 -0.009801 5.55366 1.73950 1.94412 -0.006910 0.010302 -0.006178 4.36773 2.47228 2.04827 0.019429 -0.009346 -0.004010 3.72502 2.87898 0.88176 -0.007781 0.007600 0.006904 4.24463 2.54990 13.09698 0.011376 -0.011425 0.024862 5.42686 1.81431 13.01785 0.003622 -0.004561 -0.006050 6.10174 1.41649 0.70034 -0.011448 0.004067 0.019200 11.99088 6.87265 10.95277 -0.002357 0.003354 -0.000075 3.38593 8.48902 1.84174 -0.002713 0.000577 -0.011847 6.16693 2.15014 8.83551 0.008581 0.009480 0.021393 8.35452 7.45010 12.36843 0.007858 0.003050 -0.006867 13.33394 13.01804 4.39252 -0.009979 -0.014363 0.013913 12.21604 1.05595 10.89660 -0.022102 -0.017691 0.011298 6.67055 5.63113 4.88545 -0.010748 -0.015777 0.008526 3.74479 9.65928 9.48894 0.000176 -0.001366 0.002450 11.97702 5.02226 7.32834 -0.007312 0.012829 -0.005965 9.26473 10.57947 4.67203 -0.000047 -0.001147 0.002529 3.76109 11.09651 6.72615 0.001604 0.002667 -0.015457 12.10375 4.85948 12.11702 -0.006149 -0.010330 0.002485 12.46131 8.97489 10.07357 0.002428 -0.026718 0.015630 3.08015 6.24232 2.45511 0.004821 -0.006596 0.020422 3.32210 10.48306 0.59909 0.002430 0.003732 0.004761 12.21013 11.48356 12.63338 -0.007486 -0.008593 -0.000150 7.71254 1.04369 10.21676 -0.009153 0.013648 0.001106 4.79378 3.82699 7.95597 -0.017718 0.009891 -0.015013 9.70625 5.75524 13.30294 -0.045523 0.022640 -0.036916 6.44632 8.42504 11.38876 0.005981 0.001361 -0.001069 10.88943 2.76634 2.61540 -0.028736 0.009869 -0.000986 11.90039 11.28100 5.04733 0.004264 0.010123 -0.005110 1.51545 1.27459 4.57801 0.022840 0.021613 -0.001415 10.28229 13.31678 10.30415 -0.000395 0.001447 0.000489 2.26004 3.73115 11.01719 -0.045498 -0.006729 -0.063733 1.23507 1.01611 10.83506 -0.028836 0.020324 -0.011018 4.65697 4.43361 5.11078 0.010244 -0.007561 -0.006839 8.13203 7.44397 4.85268 -0.070295 -0.040684 0.038861 2.00293 8.09254 9.16977 -0.034598 -0.011783 0.002935 5.91306 10.59469 9.38199 0.001489 0.004951 0.001307 6.17533 1.45656 3.14772 -0.005385 0.002232 -0.018348 10.45535 5.65499 9.00097 0.014789 0.000570 -0.010484 12.98205 4.88774 5.20289 -0.032677 0.023877 0.043237 8.74519 10.88824 6.94154 -0.012931 0.004972 0.023285 10.19623 9.68945 2.71940 -0.001207 0.002126 0.000796 1.34548 9.90351 11.91667 0.000377 -0.003268 -0.000241 1.03434 5.26077 0.47460 -0.000823 -0.006635 0.010196 5.21405 10.36492 2.42096 -0.006852 -0.005570 0.001436 5.36400 11.62753 4.55436 -0.002076 -0.009087 -0.003992 2.18958 9.21640 6.19015 -0.010464 -0.003658 0.009757 2.05166 7.94200 4.05969 -0.016796 -0.008665 0.001580 6.47448 11.56598 6.70926 0.005963 -0.008738 -0.001145 7.49891 0.08692 7.71663 -0.008838 -0.004738 0.001837 3.59075 1.72738 8.50398 -0.008661 0.003754 0.006082 2.56072 13.14927 7.50533 -0.020253 0.001369 0.003541 5.34803 6.19483 9.67080 0.003904 0.008627 -0.002937 8.89022 3.30536 11.88531 0.001095 -0.006729 0.007821 10.23801 7.71086 0.78448 -0.000942 0.012322 -0.004060 11.98323 9.44601 0.84729 0.001294 0.005845 0.004113 10.10748 11.47683 11.01995 0.006087 0.019455 -0.014003 8.36941 9.73275 10.92119 0.002107 0.003687 -0.005233 1.26685 11.84976 0.10469 0.029542 -0.008422 -0.019644 1.82626 12.53624 2.42684 0.018361 -0.001686 -0.000125 11.02448 13.06925 3.24395 0.007079 -0.004062 -0.010957 10.46935 12.28482 0.96808 -0.003611 -0.001252 0.001060 1.47652 1.84192 7.60345 0.009969 0.001410 0.002050 10.86097 12.22659 7.70174 -0.009243 -0.006992 -0.003309 9.74343 1.10730 11.94527 -0.000358 -0.000469 -0.001100 9.11010 1.88254 0.72197 -0.015755 -0.001019 -0.001773 13.23610 2.66897 1.63638 0.005023 0.005598 0.000900 0.49330 1.84718 12.87405 -0.004792 0.001636 0.006806 8.92832 4.06536 1.18001 -0.003105 -0.005021 0.008107 7.01141 5.24372 2.22015 0.002570 -0.004077 0.008699 8.44622 4.14074 6.12097 -0.002404 0.002681 0.024599 10.34970 2.90673 5.07090 0.010751 -0.009955 0.008125 7.23086 9.09784 7.20831 -0.002698 0.002825 0.002451 3.10615 6.15916 7.17039 -0.001789 -0.005365 -0.004808 1.10359 10.14485 9.29298 0.003488 0.013773 0.004045 13.35375 12.14699 9.93546 -0.012466 -0.001758 -0.003515 3.58648 0.32138 11.54115 0.008450 0.010990 0.009321 4.74356 11.66503 11.04439 0.005869 0.003922 -0.000777 13.17072 3.36777 11.21653 0.001366 0.003689 0.002876 11.44402 3.42816 9.42696 0.015239 0.001969 -0.002403 1.17197 4.99226 6.90801 0.011510 0.005604 -0.016618 2.91250 4.40111 8.56440 -0.003497 -0.006338 -0.005544 11.76849 7.28170 3.71734 0.001161 -0.001502 -0.014793 9.69182 8.42531 8.22006 -0.000826 -0.003777 -0.005261 7.75338 10.65140 2.45405 0.001796 0.005286 0.002935 6.33470 12.55080 1.73260 0.004118 0.002784 0.008675 7.82345 1.43866 5.01005 -0.002222 0.006069 0.004046 9.25152 13.00099 5.73960 0.009339 0.003183 0.012067 3.98329 2.72734 3.03689 0.002224 0.002374 0.000889 2.80873 3.46654 0.95814 0.000541 0.000430 0.003803 5.84188 1.53019 12.05079 0.000081 -0.002951 -0.001264 7.03718 0.86422 0.62363 -0.000220 -0.003240 -0.004357 11.20727 6.62024 10.34156 0.012830 -0.001355 0.006838 3.72430 2.87081 12.19707 -0.005232 -0.000859 -0.000340 ----------------------------------------------------------------------------------- total drift: -0.012905 -0.056984 0.026549 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4486516657 eV energy without entropy= -1428.4971717636 energy(sigma->0) = -1428.46482503 d Force =-0.1088234E-03[-0.389E-03, 0.172E-03] d Energy =-0.5250114E-04-0.563E-04 d Force = 0.1795313E+01[ 0.180E+01, 0.179E+01] d Ewald = 0.1795311E+01 0.176E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1795480E-03 (-0.1859278E-01) number of electron 692.0000082 magnetization augmentation part 29.5146793 magnetization free energy = -0.142844847161E+04 energy without entropy= -0.142849701479E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.3068434E-03 (-0.3973025E-03) number of electron 692.0000082 magnetization augmentation part 29.5144467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9154 0.9154 free energy = -0.142844877845E+04 energy without entropy= -0.142849727433E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.2563923E-04 (-0.1020215E-04) number of electron 692.0000082 magnetization augmentation part 29.5143696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 1.0006 1.8637 free energy = -0.142844875282E+04 energy without entropy= -0.142849725593E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 4) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.1845503E-05 (-0.5815478E-05) number of electron 692.0000082 magnetization augmentation part 29.5143696 magnetization free energy = -0.142844875097E+04 energy without entropy= -0.142849726728E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1067 2 -55.1899 3 -55.2084 4 -57.1250 5 -55.0490 6 -55.2567 7 -55.2723 8 -55.1574 9 -57.1979 10 -57.2203 11 -55.3147 12 -54.3945 13 -54.2764 14 -55.8269 15 -54.3309 16 -54.4455 17 -55.6395 18 -54.2176 19 -54.3190 20 -55.3602 21 -54.3742 22 -54.2090 23 -57.3814 24 -55.4920 25 -55.4870 26 -57.4249 27 -55.3893 28 -55.4977 29 -55.4634 30 -55.3103 31 -57.3606 32 -57.4088 33 -55.2782 34 -54.0788 35 -54.0317 36 -55.3923 37 -53.8413 38 -54.1027 39 -55.5333 40 -54.0994 41 -54.2675 42 -55.2151 43 -54.2276 44 -54.0865 45 -57.2680 46 -55.2948 47 -55.3729 48 -57.2583 49 -55.2389 50 -55.4454 51 -55.2168 52 -55.1614 53 -56.9073 54 -57.4576 55 -55.3316 56 -54.1652 57 -54.2509 58 -55.6564 59 -54.1357 60 -54.2300 61 -55.9343 62 -54.3374 63 -54.5142 64 -55.3599 65 -54.6241 66 -54.4671 67 -57.1749 68 -55.3510 69 -55.3525 70 -57.2383 71 -55.1957 72 -55.2968 73 -55.3407 74 -55.2722 75 -57.2825 76 -57.1333 77 -55.2627 78 -54.1285 79 -54.1806 80 -55.7076 81 -54.0915 82 -54.1446 83 -56.4199 84 -54.9884 85 -54.9849 86 -56.0030 87 -55.1494 88 -54.5895 89 -57.8341 90 -55.5632 91 -55.5686 92 -57.6784 93 -55.3748 94 -55.4050 95 -55.3856 96 -55.3660 97 -57.3121 98 -57.2554 99 -55.4074 100 -54.5031 101 -54.3891 102 -55.8217 103 -54.2715 104 -54.4793 105 -55.4191 106 -53.7471 107 -53.8103 108 -53.6072 109 -53.9357 110 -54.0059 111 -70.2311 112 -70.5751 113 -70.8634 114 -70.8281 115 -70.6450 116 -70.5293 117 -70.5496 118 -70.6493 119 -71.1471 120 -70.7594 121 -77.2258 122 -75.8029 123 -75.7703 124 -75.9011 125 -75.9598 126 -76.8241 127 -76.0557 128 -76.1479 129 -76.1040 130 -76.1153 131 -77.2588 132 -76.0483 133 -75.8958 134 -75.4934 135 -75.7264 136 -77.1616 137 -75.8074 138 -75.9712 139 -75.9740 140 -75.8416 141 -77.0917 142 -76.6596 143 -76.4025 144 -76.0292 145 -75.9457 146 -37.9095 147 -38.0655 148 -37.5793 149 -37.5888 150 -37.7145 151 -37.7267 152 -37.4417 153 -37.4700 154 -37.7191 155 -37.6180 156 -38.3675 157 -38.1712 158 -37.2367 159 -37.3692 160 -36.9221 161 -37.2411 162 -37.2931 163 -37.3840 164 -37.5347 165 -37.3995 166 -38.2487 167 -38.0773 168 -37.2033 169 -37.6802 170 -37.3687 171 -37.3952 172 -37.5718 173 -37.6766 174 -37.9955 175 -37.8265 176 -38.1439 177 -38.2285 178 -37.2260 179 -37.6426 180 -37.3327 181 -37.1591 182 -37.8323 183 -38.0695 184 -38.1546 185 -37.7151 186 -38.2917 187 -38.3263 188 -37.6632 189 -37.7020 190 -37.5598 191 -37.7772 192 -36.8359 193 -37.0042 194 -37.2928 195 -37.5372 196 -39.8145 197 -36.7732 E-fermi : -0.3475 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9479 2.00000 2 -22.6446 2.00000 3 -22.6230 2.00000 4 -22.5855 2.00000 5 -22.5778 2.00000 6 -22.5318 2.00000 7 -22.5193 2.00000 8 -22.4956 2.00000 9 -22.4181 2.00000 10 -22.3985 2.00000 11 -22.3542 2.00000 12 -22.3468 2.00000 13 -22.3088 2.00000 14 -22.2430 2.00000 15 -22.1811 2.00000 16 -22.0601 2.00000 17 -22.0417 2.00000 18 -21.9395 2.00000 19 -21.8849 2.00000 20 -21.8516 2.00000 21 -21.8398 2.00000 22 -21.8099 2.00000 23 -21.7590 2.00000 24 -21.6963 2.00000 25 -21.4571 2.00000 26 -20.2419 2.00000 27 -19.9107 2.00000 28 -19.8456 2.00000 29 -19.8358 2.00000 30 -19.7353 2.00000 31 -19.6974 2.00000 32 -19.6878 2.00000 33 -19.6525 2.00000 34 -19.6102 2.00000 35 -19.3382 2.00000 36 -18.1263 2.00000 37 -18.0589 2.00000 38 -17.9324 2.00000 39 -17.8899 2.00000 40 -17.7062 2.00000 41 -17.2449 2.00000 42 -17.0885 2.00000 43 -17.0724 2.00000 44 -16.9332 2.00000 45 -16.8591 2.00000 46 -16.8027 2.00000 47 -16.7214 2.00000 48 -16.6456 2.00000 49 -16.5483 2.00000 50 -16.3566 2.00000 51 -15.9807 2.00000 52 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11.38892 0.007765 -0.002108 -0.000721 10.88911 2.76609 2.61521 -0.019446 0.008729 0.000729 11.90002 11.28091 5.04745 0.002921 0.005448 -0.004854 1.51494 1.27482 4.57822 0.011919 0.007101 -0.000110 10.28257 13.31624 10.30466 0.003489 0.006318 -0.001475 2.25942 3.73062 11.01761 -0.020048 -0.001285 -0.031841 1.23485 1.01606 10.83500 -0.021446 0.016786 -0.007580 4.65774 4.43308 5.11143 0.006234 0.000625 -0.007584 8.13220 7.44388 4.85310 -0.034066 -0.020955 0.017537 2.00318 8.09274 9.16929 -0.008494 -0.000471 0.002152 5.91346 10.59530 9.38227 -0.000964 0.000727 0.000130 6.17513 1.45600 3.14740 -0.003216 0.004934 -0.010136 10.45507 5.65464 9.00081 0.012641 0.002910 -0.004004 12.98244 4.88825 5.20346 -0.020859 0.010975 0.026129 8.74483 10.88800 6.94149 -0.005071 0.000889 0.010188 10.19612 9.68911 2.71918 0.000172 0.002905 -0.001534 1.34536 9.90415 11.91679 0.000241 -0.004382 0.000083 1.03455 5.26096 0.47415 -0.001291 -0.002264 0.007315 5.21397 10.36507 2.42091 -0.004949 -0.003178 0.000625 5.36356 11.62775 4.55416 0.000986 -0.005353 -0.002304 2.18995 9.21610 6.19033 -0.008097 -0.003393 0.006392 2.05223 7.94136 4.05975 -0.013508 -0.004863 0.000489 6.47443 11.56616 6.70877 0.005396 -0.008031 -0.000494 7.49852 0.08731 7.71629 -0.005902 -0.005517 0.001578 3.59027 1.72733 8.50353 -0.006750 0.002872 0.005651 2.56037 13.14893 7.50474 -0.015041 0.002399 0.003783 5.34723 6.19454 9.67151 0.002919 0.009094 -0.003883 8.89084 3.30486 11.88391 -0.000572 -0.004027 0.008220 10.23859 7.71038 0.78432 -0.002823 0.008292 -0.002135 11.98328 9.44558 0.84720 -0.001101 0.005421 0.002310 10.10641 11.47708 11.02070 0.006214 0.013621 -0.009671 8.36875 9.73265 10.92191 0.002119 0.002300 -0.004340 1.26649 11.84978 0.10485 0.023683 -0.006637 -0.014140 1.82560 12.53621 2.42739 0.013882 -0.001423 -0.001634 11.02395 13.06906 3.24438 0.002476 -0.002151 -0.007695 10.46857 12.28462 0.96840 -0.005020 -0.001501 0.000206 1.47622 1.84189 7.60357 0.012783 0.004040 0.001703 10.86096 12.22578 7.70215 -0.002547 -0.001476 -0.003724 9.74350 1.10764 11.94501 -0.003619 -0.001402 -0.000786 9.11005 1.88304 0.72174 -0.020985 -0.000929 0.001694 13.23616 2.66935 1.63627 0.006632 0.006089 0.003596 0.49321 1.84757 12.87379 0.000323 0.000774 0.005783 8.92819 4.06554 1.18038 -0.000748 -0.005589 0.000314 7.01197 5.24411 2.22066 -0.000631 -0.002744 0.004756 8.44703 4.14064 6.12136 -0.005008 0.003320 0.016833 10.34997 2.90627 5.07093 0.008505 -0.008293 0.006969 7.23148 9.09820 7.20889 -0.002118 0.002789 0.001420 3.10679 6.15895 7.17051 -0.001326 -0.003622 -0.003913 1.10373 10.14498 9.29291 0.000890 0.010764 0.002318 13.35376 12.14709 9.93568 -0.011724 -0.002310 -0.003829 3.58686 0.32162 11.54114 0.005021 0.006023 0.006383 4.74384 11.66521 11.04399 0.003139 0.002673 -0.001395 13.17044 3.36768 11.21662 -0.001020 0.004612 0.005056 11.44406 3.42780 9.42673 0.010685 0.001726 -0.001614 1.17252 4.99309 6.90856 0.007510 0.002181 -0.009540 2.91247 4.40170 8.56536 -0.000228 -0.006033 -0.006678 11.76859 7.28172 3.71720 -0.000709 -0.000690 -0.008992 9.69166 8.42541 8.22010 -0.001001 -0.003467 -0.004316 7.75341 10.65124 2.45361 0.001931 0.003716 0.002469 6.33493 12.55069 1.73232 0.000505 0.001979 0.004372 7.82346 1.43824 5.00996 -0.002850 0.005533 0.002778 9.25146 13.00075 5.73948 0.006718 0.001913 0.007967 3.98264 2.72643 3.03668 0.004301 0.001730 -0.001349 2.80864 3.46629 0.95785 0.000979 0.000168 0.003846 5.84257 1.53081 12.05071 0.000575 -0.003668 -0.002195 7.03743 0.86405 0.62363 -0.004228 -0.000536 -0.002987 11.20740 6.62077 10.34135 0.010027 -0.001893 0.004901 3.72491 2.87121 12.19687 -0.003265 -0.002334 0.002909 ----------------------------------------------------------------------------------- total drift: -0.002088 -0.056393 0.025097 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4487509696 eV energy without entropy= -1428.4972672791 energy(sigma->0) = -1428.46492307 d Force = 0.7364055E-04[-0.123E-03, 0.270E-03] d Energy = 0.9930396E-04-0.257E-04 d Force =-0.1246275E+01[-0.125E+01,-0.125E+01] d Ewald =-0.1246274E+01-0.742E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8404875E-04 (-0.4625982E-02) number of electron 692.0000083 magnetization augmentation part 29.5141349 magnetization free energy = -0.142844866877E+04 energy without entropy= -0.142849716107E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.7588807E-04 (-0.9867685E-04) number of electron 692.0000083 magnetization augmentation part 29.5141943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9128 0.9128 free energy = -0.142844874465E+04 energy without entropy= -0.142849726040E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 3) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.6958020E-05 (-0.2215536E-05) number of electron 692.0000083 magnetization augmentation part 29.5141943 magnetization free energy = -0.142844873770E+04 energy without entropy= -0.142849724737E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1068 2 -55.1899 3 -55.2085 4 -57.1250 5 -55.0490 6 -55.2567 7 -55.2722 8 -55.1573 9 -57.1977 10 -57.2205 11 -55.3146 12 -54.3945 13 -54.2767 14 -55.8268 15 -54.3307 16 -54.4453 17 -55.6392 18 -54.2176 19 -54.3190 20 -55.3601 21 -54.3740 22 -54.2089 23 -57.3812 24 -55.4920 25 -55.4871 26 -57.4249 27 -55.3893 28 -55.4978 29 -55.4635 30 -55.3103 31 -57.3609 32 -57.4090 33 -55.2786 34 -54.0791 35 -54.0320 36 -55.3927 37 -53.8417 38 -54.1032 39 -55.5332 40 -54.0991 41 -54.2673 42 -55.2151 43 -54.2276 44 -54.0864 45 -57.2678 46 -55.2950 47 -55.3730 48 -57.2584 49 -55.2390 50 -55.4455 51 -55.2170 52 -55.1613 53 -56.9078 54 -57.4578 55 -55.3315 56 -54.1651 57 -54.2510 58 -55.6561 59 -54.1354 60 -54.2298 61 -55.9344 62 -54.3378 63 -54.5145 64 -55.3604 65 -54.6242 66 -54.4672 67 -57.1752 68 -55.3510 69 -55.3528 70 -57.2384 71 -55.1960 72 -55.2968 73 -55.3409 74 -55.2723 75 -57.2830 76 -57.1325 77 -55.2624 78 -54.1284 79 -54.1806 80 -55.7074 81 -54.0911 82 -54.1444 83 -56.4198 84 -54.9890 85 -54.9852 86 -56.0033 87 -55.1501 88 -54.5902 89 -57.8344 90 -55.5633 91 -55.5689 92 -57.6785 93 -55.3748 94 -55.4052 95 -55.3857 96 -55.3662 97 -57.3120 98 -57.2550 99 -55.4073 100 -54.5030 101 -54.3892 102 -55.8215 103 -54.2714 104 -54.4792 105 -55.4190 106 -53.7470 107 -53.8102 108 -53.6071 109 -53.9357 110 -54.0060 111 -70.2311 112 -70.5751 113 -70.8630 114 -70.8289 115 -70.6443 116 -70.5293 117 -70.5506 118 -70.6484 119 -71.1476 120 -70.7590 121 -77.2251 122 -75.8024 123 -75.7707 124 -75.9007 125 -75.9603 126 -76.8231 127 -76.0552 128 -76.1492 129 -76.1029 130 -76.1154 131 -77.2588 132 -76.0484 133 -75.8958 134 -75.4942 135 -75.7248 136 -77.1617 137 -75.8071 138 -75.9700 139 -75.9746 140 -75.8419 141 -77.0907 142 -76.6601 143 -76.4012 144 -76.0295 145 -75.9456 146 -37.9089 147 -38.0670 148 -37.5787 149 -37.5881 150 -37.7151 151 -37.7273 152 -37.4418 153 -37.4699 154 -37.7190 155 -37.6181 156 -38.3673 157 -38.1714 158 -37.2355 159 -37.3698 160 -36.9240 161 -37.2415 162 -37.2949 163 -37.3855 164 -37.5328 165 -37.3982 166 -38.2484 167 -38.0780 168 -37.2028 169 -37.6790 170 -37.3677 171 -37.3941 172 -37.5709 173 -37.6765 174 -37.9964 175 -37.8262 176 -38.1429 177 -38.2293 178 -37.2257 179 -37.6429 180 -37.3331 181 -37.1593 182 -37.8319 183 -38.0688 184 -38.1563 185 -37.7149 186 -38.2923 187 -38.3259 188 -37.6622 189 -37.7008 190 -37.5605 191 -37.7782 192 -36.8366 193 -37.0042 194 -37.2921 195 -37.5375 196 -39.8138 197 -36.7739 E-fermi : -0.3473 XC(G=0): -7.3942 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9472 2.00000 2 -22.6450 2.00000 3 -22.6220 2.00000 4 -22.5860 2.00000 5 -22.5777 2.00000 6 -22.5311 2.00000 7 -22.5184 2.00000 8 -22.4958 2.00000 9 -22.4162 2.00000 10 -22.3985 2.00000 11 -22.3547 2.00000 12 -22.3451 2.00000 13 -22.3098 2.00000 14 -22.2430 2.00000 15 -22.1806 2.00000 16 -22.0603 2.00000 17 -22.0405 2.00000 18 -21.9399 2.00000 19 -21.8856 2.00000 20 -21.8521 2.00000 21 -21.8412 2.00000 22 -21.8085 2.00000 23 -21.7598 2.00000 24 -21.6957 2.00000 25 -21.4527 2.00000 26 -20.2417 2.00000 27 -19.9105 2.00000 28 -19.8458 2.00000 29 -19.8356 2.00000 30 -19.7351 2.00000 31 -19.6971 2.00000 32 -19.6885 2.00000 33 -19.6526 2.00000 34 -19.6099 2.00000 35 -19.3377 2.00000 36 -18.1263 2.00000 37 -18.0592 2.00000 38 -17.9326 2.00000 39 -17.8902 2.00000 40 -17.7063 2.00000 41 -17.2451 2.00000 42 -17.0883 2.00000 43 -17.0721 2.00000 44 -16.9331 2.00000 45 -16.8589 2.00000 46 -16.8025 2.00000 47 -16.7212 2.00000 48 -16.6454 2.00000 49 -16.5481 2.00000 50 -16.3565 2.00000 51 -15.9808 2.00000 52 -15.9108 2.00000 53 -15.8165 2.00000 54 -15.7098 2.00000 55 -15.5777 2.00000 56 -15.3237 2.00000 57 -15.2368 2.00000 58 -15.2086 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3918.21426 18.55949 -2976.72488 -175.12893 2235.35125 1120.15318 Hartree 5932.60435 9590.81546 6501.47219 -311.87196 1139.67345 213.17729 E(xc) -2773.03321 -2774.69153 -2772.34699 1.07176 5.74083 4.86446 Local -10656.59839-18339.95525-12219.27730 515.57808 -3304.92709 -1253.79388 n-local -1259.85990 -1259.12793 -1258.50721 -8.23396 -0.00703 -5.04803 augment 137.01979 139.31912 140.77333 -0.40060 2.33058 0.21989 Kinetic 11614.70124 11706.01710 11662.60620 -19.62137 -79.46682 -75.41231 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5628410 -14.2459916 -17.1871189 1.3930233 -1.3048357 4.1606015 in kB -12.2280628 -9.3843868 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1161861E-03 (-0.5596916E-02) number of electron 692.0000084 magnetization augmentation part 29.5140252 magnetization free energy = -0.142844886084E+04 energy without entropy= -0.142849733998E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.8709465E-04 (-0.1129309E-03) number of electron 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-0.017447 -0.019271 -0.015483 0.61326 1.17952 7.63466 0.003264 0.002766 0.005139 13.24887 0.97253 8.78396 0.015645 -0.005169 -0.006400 12.08601 0.20765 8.75866 -0.011651 0.007216 -0.009302 11.72203 12.89608 7.66948 0.005539 -0.001907 -0.006434 11.39067 0.31119 10.05316 0.019273 0.010396 0.003637 0.04777 1.49653 10.19849 0.006635 0.020243 0.003761 11.86120 1.46961 12.21405 -0.006684 0.002162 -0.013349 10.51361 1.47981 12.61831 -0.010876 0.001306 0.011954 10.15568 1.92328 0.41984 -0.007502 -0.005415 -0.016670 11.13099 2.38947 1.30232 0.010042 -0.008388 -0.001477 12.47384 2.35480 0.92183 0.015484 0.002819 0.009580 12.83993 1.88675 13.13416 0.024182 0.007163 0.017598 9.74148 3.38262 3.06196 -0.005495 0.011647 -0.017360 8.79461 4.02662 2.25780 0.012083 -0.005157 -0.009099 7.72677 4.70848 2.84675 0.003107 -0.005923 -0.005136 7.59483 4.75036 4.23281 -0.007708 0.006910 -0.017000 8.53822 4.09189 5.03422 -0.014185 0.009578 -0.013411 9.60037 3.40777 4.45704 0.005031 -0.001957 0.003973 5.36072 5.37918 5.39829 -0.010065 0.004065 -0.008875 5.09100 6.51949 6.34710 0.007801 0.009001 0.005875 6.20173 7.37162 6.33370 0.002845 0.026008 0.016233 7.13945 6.88400 5.30038 0.031176 0.026201 -0.027201 6.35564 8.44877 7.20362 0.003359 -0.008489 -0.018679 5.29251 8.65565 8.07009 -0.021486 -0.007823 0.000684 4.13685 7.87277 8.03421 -0.009355 -0.016056 -0.012428 4.00386 6.77289 7.18384 -0.010137 0.001068 0.002197 3.13987 8.49382 8.95160 0.040757 0.018081 -0.003144 5.09993 9.75344 9.04688 -0.004622 -0.006593 0.000943 3.04414 10.78448 10.02363 -0.012606 -0.001332 -0.005198 1.68185 10.94485 9.74906 -0.009024 -0.004399 -0.005146 1.01883 12.11842 10.09729 -0.005176 -0.019661 -0.007827 1.72740 13.19531 10.63642 0.002982 -0.027941 -0.001062 3.05463 12.99188 11.02693 0.010837 0.001804 0.006011 3.70612 11.79089 10.74771 0.000911 -0.007016 0.004075 1.49571 3.64960 10.04797 0.009149 -0.004768 0.041255 0.09582 3.07065 10.20542 0.007075 -0.003956 0.006623 12.50068 3.59397 9.21968 -0.001258 0.000349 0.006814 12.89785 4.29864 8.13518 -0.005318 -0.010408 0.002891 0.90271 4.52158 7.85331 -0.013364 -0.005648 -0.003412 1.86062 4.18465 8.74625 0.013215 -0.000094 -0.011597 11.01231 5.86178 7.92392 -0.001931 -0.002293 0.004792 10.81446 6.99160 7.01249 -0.002289 -0.000592 -0.009949 11.45726 6.70424 5.79917 -0.007680 0.012286 0.005424 12.23596 5.45425 5.98301 0.007116 -0.013918 -0.023841 11.33680 7.53264 4.68634 -0.005955 -0.003609 -0.000871 10.58385 8.68197 4.90339 -0.003991 -0.000467 0.009706 10.06444 9.01549 6.15615 0.000101 -0.008259 0.014447 10.13892 8.17803 7.25669 -0.002674 -0.001028 0.001886 9.29345 10.26679 6.03472 0.005345 0.001814 -0.021665 10.05327 9.66839 3.92691 -0.003919 0.004581 -0.010306 8.57300 11.69940 4.15296 -0.004486 0.006423 -0.001999 7.77891 11.59008 3.00724 0.002203 -0.003934 0.003842 6.98921 12.66401 2.59576 -0.001786 -0.001148 -0.003756 6.99672 0.38068 3.34234 0.001688 -0.009885 0.001230 7.83406 0.50241 4.45641 0.002983 -0.001650 0.001952 8.62267 12.90965 4.85690 0.000150 -0.003248 -0.006232 5.55364 1.73955 1.94411 -0.003851 0.008900 -0.005172 4.36781 2.47228 2.04827 0.014754 -0.005476 -0.002555 3.72500 2.87901 0.88180 -0.004731 0.005982 0.007054 4.24465 2.54985 13.09707 0.007590 -0.009487 0.020111 5.42684 1.81428 13.01783 0.003629 -0.005131 -0.003324 6.10170 1.41650 0.70040 -0.009687 0.003205 0.015186 11.99087 6.87262 10.95278 -0.002373 0.002018 0.000887 3.38591 8.48902 1.84170 -0.001570 0.001050 -0.007944 6.16697 2.15019 8.83559 0.007156 0.004480 0.017537 8.35455 7.45013 12.36841 0.007493 0.003502 -0.006469 13.33394 13.01800 4.39254 -0.007093 -0.012679 0.010105 12.21594 1.05590 10.89664 -0.016144 -0.014714 0.008839 6.67048 5.63110 4.88544 -0.008859 -0.013019 0.007227 3.74478 9.65926 9.48896 0.000137 -0.001536 0.002021 11.97699 5.02227 7.32831 -0.006074 0.010128 -0.003703 9.26472 10.57947 4.67205 -0.000306 -0.000246 0.001108 3.76108 11.09652 6.72612 0.003264 0.003809 -0.015847 12.10371 4.85945 12.11707 -0.005282 -0.005712 0.002160 12.46131 8.97479 10.07361 0.000163 -0.019180 0.008769 3.08015 6.24232 2.45521 0.003001 -0.001400 0.016093 3.32214 10.48305 0.59908 0.002417 -0.000036 0.004321 12.21013 11.48353 12.63337 -0.006239 -0.007575 0.003271 7.71247 1.04374 10.21685 -0.006176 0.006268 0.003772 4.79378 3.82701 7.95591 -0.007952 0.006052 -0.007241 9.70609 5.75534 13.30287 -0.028009 0.016113 -0.021986 6.44636 8.42505 11.38875 0.004845 0.002690 -0.001923 10.88934 2.76639 2.61540 -0.025240 0.007990 -0.003888 11.90042 11.28103 5.04731 0.002199 0.006060 -0.005880 1.51553 1.27464 4.57800 0.014324 0.013187 0.002835 10.28228 13.31682 10.30413 0.002358 0.003243 -0.000914 2.25993 3.73116 11.01698 -0.030442 -0.005294 -0.043063 1.23497 1.01619 10.83502 -0.024066 0.013935 -0.010284 4.65698 4.43362 5.11072 0.008218 -0.007114 -0.007663 8.13181 7.44385 4.85278 -0.042819 -0.025391 0.025235 2.00283 8.09251 9.16980 -0.015813 -0.005399 -0.000374 5.91304 10.59468 9.38198 -0.000726 0.002210 0.000034 6.17532 1.45659 3.14767 -0.003233 0.000671 -0.016161 10.45542 5.65501 9.00095 0.012142 -0.000004 -0.004872 12.98193 4.88779 5.20301 -0.019801 0.013042 0.028052 8.74517 10.88826 6.94161 -0.008079 0.000490 0.015360 10.19623 9.68947 2.71940 -0.000854 0.002653 -0.001532 1.34549 9.90347 11.91667 0.000587 -0.001950 -0.000688 1.03432 5.26074 0.47466 -0.000659 -0.005825 0.010136 5.21403 10.36490 2.42097 -0.007132 -0.005489 0.002125 5.36401 11.62749 4.55436 -0.001895 -0.008926 -0.003977 2.18953 9.21640 6.19018 -0.009614 -0.002855 0.009268 2.05157 7.94200 4.05969 -0.015326 -0.007010 0.001615 6.47451 11.56594 6.70928 0.005636 -0.007632 -0.000494 7.49889 0.08689 7.71665 -0.008277 -0.004584 0.002149 3.59074 1.72739 8.50402 -0.008296 0.004301 0.006479 2.56066 13.14929 7.50537 -0.018089 0.001363 0.003532 5.34808 6.19488 9.67075 0.005130 0.007609 -0.002527 8.89020 3.30536 11.88541 0.000652 -0.006298 0.007934 10.23798 7.71093 0.78447 -0.000937 0.011361 -0.003031 11.98323 9.44606 0.84731 0.001601 0.005724 0.004465 10.10755 11.47688 11.01987 0.006514 0.017097 -0.012329 8.36945 9.73277 10.92114 0.002352 0.003422 -0.005122 1.26697 11.84973 0.10461 0.026601 -0.007323 -0.016738 1.82635 12.53623 2.42681 0.014697 -0.001762 -0.001334 11.02452 13.06924 3.24389 0.005462 -0.003084 -0.008730 10.46936 12.28482 0.96807 -0.005708 -0.001212 0.000489 1.47658 1.84193 7.60345 0.008706 0.000475 0.002061 10.86095 12.22661 7.70171 -0.008578 -0.006318 -0.003384 9.74342 1.10728 11.94528 0.000218 -0.000369 -0.000680 9.11002 1.88252 0.72198 -0.013257 -0.001077 -0.002756 13.23612 2.66897 1.63639 0.005737 0.005861 0.001755 0.49329 1.84717 12.87409 -0.001942 0.001649 0.006530 8.92832 4.06533 1.18001 -0.002833 -0.005057 0.006362 7.01139 5.24369 2.22015 0.002218 -0.004008 0.008114 8.44617 4.14076 6.12104 -0.002487 0.002739 0.020718 10.34973 2.90672 5.07093 0.010330 -0.009591 0.007653 7.23083 9.09784 7.20829 -0.002918 0.002737 0.002099 3.10611 6.15916 7.17037 -0.001743 -0.005058 -0.004825 1.10359 10.14490 9.29299 0.002239 0.011368 0.002845 13.35370 12.14698 9.93544 -0.011592 -0.001896 -0.003402 3.58649 0.32141 11.54118 0.008237 0.010920 0.009246 4.74357 11.66503 11.04440 0.006154 0.003534 -0.000692 13.17073 3.36779 11.21654 0.001380 0.003531 0.002767 11.44407 3.42818 9.42697 0.013607 0.001899 -0.001920 1.17199 4.99223 6.90794 0.010553 0.004600 -0.015355 2.91249 4.40106 8.56433 -0.001151 -0.006061 -0.006131 11.76848 7.28169 3.71730 0.000543 -0.001347 -0.013572 9.69183 8.42530 8.22004 -0.001299 -0.003599 -0.004401 7.75339 10.65143 2.45408 0.001915 0.004099 0.002526 6.33470 12.55081 1.73264 0.003097 0.002637 0.007264 7.82344 1.43870 5.01007 -0.002055 0.005061 0.003543 9.25155 13.00101 5.73964 0.007951 0.002889 0.010024 3.98333 2.72739 3.03690 0.003068 0.002038 0.000067 2.80874 3.46655 0.95817 -0.000210 0.001071 0.003982 5.84185 1.53015 12.05079 0.000063 -0.003098 -0.001516 7.03716 0.86422 0.62362 -0.000955 -0.002828 -0.003693 11.20731 6.62021 10.34159 0.011011 -0.002015 0.005615 3.72426 2.87079 12.19708 -0.003742 -0.001905 0.002392 ----------------------------------------------------------------------------------- total drift: -0.016788 -0.063675 0.022878 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4489417199 eV energy without entropy= -1428.4973994707 energy(sigma->0) = -1428.46509430 d Force = 0.2064670E-03[ 0.183E-03, 0.230E-03] d Energy = 0.2040235E-03 0.244E-05 d Force = 0.4908698E+00[ 0.491E+00, 0.491E+00] d Ewald = 0.4908696E+00 0.147E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000204 1 .order -0.000206 -0.000230 -0.000183 (g-gl).g = 0.362E-02 g.g = 0.326E-02 gl.gl = 0.197E-02 g(Force) = 0.326E-02 g(Stress)= 0.000E+00 ortho =-0.316E-03 gamma = 1.84255 trial = 0.08600 opt step = 0.34400 (harmonic = 0.41408) maximal distance =0.00349669 next E = -1428.449292 (d E = -0.00055) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4641942E-03 (-0.5071383E-01) number of electron 692.0000087 magnetization augmentation part 29.5138263 magnetization free energy = -0.142844848374E+04 energy without entropy= -0.142849681598E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.8267090E-03 (-0.1050579E-02) number of electron 692.0000087 magnetization augmentation part 29.5141241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9567 0.9567 free energy = -0.142844931045E+04 energy without entropy= -0.142849759159E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.6025757E-04 (-0.2492275E-04) number of electron 692.0000087 magnetization augmentation part 29.5142475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4871 0.9750 1.9991 free energy = -0.142844925019E+04 energy without entropy= -0.142849752132E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 4) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2408422E-05 (-0.1426155E-04) number of electron 692.0000087 magnetization augmentation part 29.5140230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 2.2684 0.9218 0.9218 free energy = -0.142844925260E+04 energy without entropy= -0.142849738662E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4468893E-07 (-0.2566739E-05) number of electron 692.0000087 magnetization augmentation part 29.5140230 magnetization free energy = -0.142844925256E+04 energy without entropy= -0.142849742774E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1070 2 -55.1898 3 -55.2087 4 -57.1262 5 -55.0496 6 -55.2570 7 -55.2723 8 -55.1569 9 -57.1970 10 -57.2205 11 -55.3161 12 -54.3959 13 -54.2790 14 -55.8281 15 -54.3317 16 -54.4462 17 -55.6404 18 -54.2196 19 -54.3205 20 -55.3621 21 -54.3753 22 -54.2103 23 -57.3811 24 -55.4913 25 -55.4866 26 -57.4244 27 -55.3890 28 -55.4971 29 -55.4624 30 -55.3093 31 -57.3617 32 -57.4074 33 -55.2777 34 -54.0791 35 -54.0318 36 -55.3923 37 -53.8416 38 -54.1035 39 -55.5324 40 -54.0976 41 -54.2665 42 -55.2147 43 -54.2276 44 -54.0858 45 -57.2677 46 -55.2954 47 -55.3734 48 -57.2576 49 -55.2389 50 -55.4457 51 -55.2173 52 -55.1610 53 -56.9078 54 -57.4584 55 -55.3311 56 -54.1637 57 -54.2512 58 -55.6556 59 -54.1345 60 -54.2296 61 -55.9345 62 -54.3386 63 -54.5150 64 -55.3605 65 -54.6249 66 -54.4679 67 -57.1731 68 -55.3503 69 -55.3521 70 -57.2400 71 -55.1962 72 -55.2971 73 -55.3411 74 -55.2718 75 -57.2834 76 -57.1313 77 -55.2658 78 -54.1306 79 -54.1836 80 -55.7101 81 -54.0932 82 -54.1471 83 -56.4210 84 -54.9905 85 -54.9851 86 -56.0030 87 -55.1503 88 -54.5911 89 -57.8349 90 -55.5631 91 -55.5688 92 -57.6799 93 -55.3746 94 -55.4054 95 -55.3854 96 -55.3660 97 -57.3112 98 -57.2550 99 -55.4070 100 -54.5029 101 -54.3894 102 -55.8204 103 -54.2705 104 -54.4785 105 -55.4167 106 -53.7447 107 -53.8086 108 -53.6061 109 -53.9343 110 -54.0045 111 -70.2310 112 -70.5768 113 -70.8630 114 -70.8262 115 -70.6434 116 -70.5292 117 -70.5492 118 -70.6494 119 -71.1454 120 -70.7600 121 -77.2255 122 -75.8024 123 -75.7721 124 -75.8996 125 -75.9588 126 -76.8228 127 -76.0565 128 -76.1463 129 -76.1068 130 -76.1146 131 -77.2605 132 -76.0480 133 -75.8946 134 -75.4929 135 -75.7266 136 -77.1652 137 -75.8047 138 -75.9752 139 -75.9734 140 -75.8389 141 -77.0867 142 -76.6620 143 -76.4056 144 -76.0273 145 -75.9454 146 -37.9120 147 -38.0688 148 -37.5769 149 -37.5861 150 -37.7168 151 -37.7280 152 -37.4417 153 -37.4687 154 -37.7209 155 -37.6195 156 -38.3648 157 -38.1712 158 -37.2355 159 -37.3713 160 -36.9246 161 -37.2419 162 -37.2932 163 -37.3828 164 -37.5328 165 -37.3990 166 -38.2452 167 -38.0813 168 -37.1986 169 -37.6716 170 -37.3659 171 -37.3935 172 -37.5687 173 -37.6743 174 -37.9963 175 -37.8276 176 -38.1434 177 -38.2288 178 -37.2285 179 -37.6438 180 -37.3380 181 -37.1621 182 -37.8306 183 -38.0688 184 -38.1597 185 -37.7161 186 -38.2935 187 -38.3261 188 -37.6625 189 -37.6992 190 -37.5590 191 -37.7765 192 -36.8349 193 -37.0046 194 -37.2910 195 -37.5373 196 -39.8137 197 -36.7718 E-fermi : -0.3460 XC(G=0): -7.3942 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9504 2.00000 2 -22.6472 2.00000 3 -22.6188 2.00000 4 -22.5847 2.00000 5 -22.5802 2.00000 6 -22.5353 2.00000 7 -22.5130 2.00000 8 -22.4950 2.00000 9 -22.4250 2.00000 10 -22.3977 2.00000 11 -22.3545 2.00000 12 -22.3507 2.00000 13 -22.3073 2.00000 14 -22.2451 2.00000 15 -22.1806 2.00000 16 -22.0599 2.00000 17 -22.0463 2.00000 18 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7.32777 -0.007833 0.015806 0.002557 9.26463 10.57967 4.67251 0.000166 0.001293 -0.004466 3.76070 11.09652 6.72667 0.013742 0.012121 -0.024617 12.10304 4.85882 12.11843 -0.004657 -0.007131 0.000206 12.46133 8.97387 10.07395 -0.000174 -0.021678 0.009896 3.07986 6.24273 2.45638 0.002029 0.000692 0.011285 3.32336 10.48233 0.59830 -0.003500 -0.011039 0.006463 12.21121 11.48358 12.63263 -0.004658 -0.006034 0.004157 7.71121 1.04411 10.21947 0.000656 -0.006855 0.006641 4.79530 3.82713 7.95514 0.003915 0.003800 0.008932 9.70539 5.75626 13.30426 0.000225 0.006772 -0.003628 6.44696 8.42554 11.38847 -0.002082 0.014244 -0.005265 10.88956 2.76690 2.61571 -0.026668 0.004558 -0.013609 11.90105 11.28126 5.04706 0.000036 0.003457 -0.008937 1.51655 1.27444 4.57765 0.007238 0.011011 0.011382 10.28183 13.31773 10.30330 0.006108 0.002518 -0.003973 2.26053 3.73197 11.01571 -0.022153 -0.007941 -0.031916 1.23502 1.01650 10.83501 -0.019322 -0.000193 -0.012369 4.65585 4.43444 5.10956 0.003576 -0.022945 -0.010068 8.13090 7.44363 4.85244 -0.013460 -0.008667 0.015668 2.00218 8.09212 9.17061 -0.001754 -0.003286 -0.007626 5.91240 10.59374 9.38152 -0.009074 -0.005230 -0.004934 6.17560 1.45753 3.14800 0.000913 -0.004414 -0.019217 10.45605 5.65559 9.00113 0.007961 -0.004515 0.000804 12.98096 4.88716 5.20250 0.004727 -0.003237 0.003216 8.74564 10.88868 6.94189 -0.005212 -0.006559 0.011921 10.19639 9.69005 2.71974 -0.002677 0.003493 -0.003016 1.34568 9.90237 11.91646 0.001068 0.002576 -0.002210 1.03396 5.26037 0.47551 0.000280 -0.011568 0.014704 5.21409 10.36461 2.42107 -0.011321 -0.009002 0.005883 5.36472 11.62704 4.55466 -0.006668 -0.014717 -0.006776 2.18881 9.21686 6.18998 -0.010913 -0.001242 0.013203 2.05045 7.94298 4.05960 -0.015979 -0.008115 0.003418 6.47468 11.56554 6.71008 0.005113 -0.005146 0.000193 7.49944 0.08619 7.71724 -0.010907 -0.003000 0.003054 3.59143 1.72751 8.50482 -0.010240 0.007128 0.007791 2.56102 13.14988 7.50638 -0.018991 -0.000064 0.002816 5.34943 6.19547 9.66955 0.010142 0.003468 0.000746 8.88919 3.30611 11.88780 0.002277 -0.009256 0.007393 10.23700 7.71184 0.78469 0.001560 0.015152 -0.003799 11.98315 9.44684 0.84749 0.005867 0.005826 0.008292 10.10937 11.47667 11.01851 0.007021 0.019193 -0.013881 8.37054 9.73298 10.91990 0.002813 0.004686 -0.005721 1.26788 11.84961 0.10413 0.027375 -0.007321 -0.017493 1.82763 12.53625 2.42591 0.011230 -0.002400 -0.002376 11.02544 13.06950 3.24307 0.008404 -0.003777 -0.008053 10.47058 12.28513 0.96756 -0.008902 -0.000934 0.000624 1.47720 1.84201 7.60328 0.000508 -0.006208 0.002452 10.86091 12.22787 7.70101 -0.016705 -0.012878 -0.003130 9.74328 1.10672 11.94569 0.006765 0.001423 0.000252 9.10988 1.88170 0.72237 0.002910 -0.001296 -0.011327 13.23610 2.66842 1.63660 0.005156 0.005809 0.000124 0.49340 1.84654 12.87459 -0.001407 0.002952 0.007177 8.92852 4.06497 1.17945 -0.005728 -0.004340 0.012892 7.01048 5.24302 2.21941 0.005798 -0.005796 0.012053 8.44480 4.14097 6.12066 0.001022 0.001748 0.019989 10.34941 2.90737 5.07099 0.011531 -0.010709 0.007500 7.22980 9.09729 7.20737 -0.005783 0.001313 0.002873 3.10505 6.15945 7.17011 -0.003614 -0.008090 -0.006143 1.10339 10.14484 9.29315 0.002148 0.008366 0.001584 13.35354 12.14679 9.93504 -0.010214 -0.001579 -0.002671 3.58595 0.32113 11.54129 0.012706 0.018204 0.013429 4.74318 11.66478 11.04505 0.010816 0.004038 0.000256 13.17118 3.36799 11.21645 0.004976 0.001355 -0.001801 11.44417 3.42879 9.42732 0.015395 0.001724 -0.001472 1.17121 4.99091 6.90689 0.013651 0.007518 -0.022643 2.91253 4.40002 8.56267 0.000736 -0.005046 -0.006005 11.76831 7.28166 3.71738 0.001653 -0.002127 -0.018875 9.69208 8.42509 8.21991 -0.002246 -0.003737 -0.003413 7.75336 10.65175 2.45484 0.001862 0.003764 0.002381 6.33435 12.55102 1.73318 0.006006 0.003277 0.010270 7.82338 1.43947 5.01026 -0.000888 0.003410 0.004203 9.25175 13.00144 5.73995 0.007784 0.003728 0.010396 3.98442 2.72890 3.03724 0.001841 0.001950 0.001575 2.80890 3.46697 0.95870 -0.003939 0.003484 0.004474 5.84072 1.52911 12.05090 -0.000803 -0.002436 -0.000756 7.03672 0.86446 0.62357 0.002448 -0.005577 -0.003967 11.20724 6.61933 10.34201 0.009465 -0.003421 0.004791 3.72320 2.87012 12.19742 -0.002269 -0.002772 0.005548 ----------------------------------------------------------------------------------- total drift: 0.000050 -0.053569 0.026883 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4492525563 eV energy without entropy= -1428.4974277436 energy(sigma->0) = -1428.46531095 d Force = 0.2901420E-03[ 0.327E-04, 0.548E-03] d Energy = 0.3108364E-03-0.207E-04 d Force = 0.1475872E+01[ 0.148E+01, 0.147E+01] d Ewald = 0.1475871E+01 0.102E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2752185E-03 (-0.1802184E-02) number of electron 692.0000087 magnetization augmentation part 29.5142822 magnetization free energy = -0.142844952782E+04 energy without entropy= -0.142849766498E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.3445707E-04 (-0.4300474E-04) number of electron 692.0000087 magnetization augmentation part 29.5142032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9935 0.9935 free energy = -0.142844956228E+04 energy without entropy= -0.142849768352E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 3) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.2861845E-05 (-0.1077646E-05) number of electron 692.0000087 magnetization augmentation part 29.5142032 magnetization free energy = -0.142844955941E+04 energy without entropy= -0.142849767127E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1072 2 -55.1898 3 -55.2083 4 -57.1258 5 -55.0491 6 -55.2569 7 -55.2723 8 -55.1574 9 -57.1974 10 -57.2205 11 -55.3163 12 -54.3960 13 -54.2790 14 -55.8284 15 -54.3323 16 -54.4467 17 -55.6404 18 -54.2197 19 -54.3205 20 -55.3620 21 -54.3754 22 -54.2103 23 -57.3811 24 -55.4913 25 -55.4866 26 -57.4241 27 -55.3891 28 -55.4972 29 -55.4626 30 -55.3096 31 -57.3617 32 -57.4072 33 -55.2773 34 -54.0785 35 -54.0315 36 -55.3920 37 -53.8415 38 -54.1030 39 -55.5325 40 -54.0985 41 -54.2671 42 -55.2151 43 -54.2272 44 -54.0856 45 -57.2679 46 -55.2949 47 -55.3731 48 -57.2573 49 -55.2387 50 -55.4455 51 -55.2171 52 -55.1608 53 -56.9073 54 -57.4581 55 -55.3314 56 -54.1638 57 -54.2512 58 -55.6558 59 -54.1348 60 -54.2298 61 -55.9343 62 -54.3381 63 -54.5148 64 -55.3602 65 -54.6245 66 -54.4676 67 -57.1734 68 -55.3507 69 -55.3521 70 -57.2403 71 -55.1959 72 -55.2971 73 -55.3416 74 -55.2725 75 -57.2833 76 -57.1317 77 -55.2665 78 -54.1311 79 -54.1843 80 -55.7104 81 -54.0941 82 -54.1478 83 -56.4220 84 -54.9902 85 -54.9849 86 -56.0031 87 -55.1494 88 -54.5905 89 -57.8348 90 -55.5631 91 -55.5688 92 -57.6802 93 -55.3747 94 -55.4051 95 -55.3854 96 -55.3658 97 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2.00000 179 -6.8090 2.00000 180 -6.7756 2.00000 181 -6.7669 2.00000 182 -6.7502 2.00000 183 -6.6997 2.00000 184 -6.6920 2.00000 185 -6.6423 2.00000 186 -6.6383 2.00000 187 -6.6151 2.00000 188 -6.5914 2.00000 189 -6.5397 2.00000 190 -6.5277 2.00000 191 -6.4727 2.00000 192 -6.4335 2.00000 193 -6.4138 2.00000 194 -6.3921 2.00000 195 -6.3517 2.00000 196 -6.3343 2.00000 197 -6.3293 2.00000 198 -6.3124 2.00000 199 -6.2918 2.00000 200 -6.2467 2.00000 201 -6.2262 2.00000 202 -6.1824 2.00000 203 -6.1469 2.00000 204 -6.1330 2.00000 205 -6.1023 2.00000 206 -6.0768 2.00000 207 -6.0621 2.00000 208 -6.0542 2.00000 209 -6.0044 2.00000 210 -5.9792 2.00000 211 -5.9601 2.00000 212 -5.9494 2.00000 213 -5.9041 2.00000 214 -5.8966 2.00000 215 -5.8688 2.00000 216 -5.8603 2.00000 217 -5.8450 2.00000 218 -5.8192 2.00000 219 -5.8053 2.00000 220 -5.7805 2.00000 221 -5.7519 2.00000 222 -5.7245 2.00000 223 -5.7044 2.00000 224 -5.6622 2.00000 225 -5.6421 2.00000 226 -5.6330 2.00000 227 -5.5908 2.00000 228 -5.5703 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-0.054628 0.023265 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4495594147 eV energy without entropy= -1428.4976712665 energy(sigma->0) = -1428.46559670 d Force = 0.3058793E-03[ 0.260E-03, 0.352E-03] d Energy = 0.3068584E-03-0.979E-06 d Force = 0.9179988E-01[ 0.917E-01, 0.919E-01] d Ewald = 0.9179917E-01 0.705E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000307 1 .order -0.000306 -0.000352 -0.000260 (g-gl).g = 0.951E-03 g.g = 0.252E-02 gl.gl = 0.326E-02 g(Force) = 0.252E-02 g(Stress)= 0.000E+00 ortho = 0.127E-03 gamma = 0.29175 trial = 0.13760 opt step = 0.52299 (harmonic = 0.52299) maximal distance =0.00171850 next E = -1428.449922 (d E = -0.00067) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.9147451E-04 (-0.1399985E-01) number of electron 692.0000088 magnetization augmentation part 29.5148040 magnetization free energy = -0.142844965375E+04 energy without entropy= -0.142849773162E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2491338E-03 (-0.3253199E-03) number of electron 692.0000088 magnetization augmentation part 29.5144909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9960 0.9960 free energy = -0.142844990288E+04 energy without entropy= -0.142849795386E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.2319285E-04 (-0.1009188E-04) number of electron 692.0000088 magnetization augmentation part 29.5146300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 1.0046 1.8815 free energy = -0.142844987969E+04 energy without entropy= -0.142849793818E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 4) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.3019028E-05 (-0.3908119E-05) number of electron 692.0000088 magnetization 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0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3923.94394 12.75553 -2967.50574 -172.18929 2235.66596 1122.82892 Hartree 5928.42174 9587.06720 6507.09108 -310.77242 1140.12715 214.95080 E(xc) -2773.04218 -2774.70433 -2772.32939 1.08081 5.73989 4.86741 Local -10646.71473-18330.67213-12233.74133 511.74683 -3305.67250 -1258.10457 n-local -1259.84520 -1259.09066 -1258.55957 -8.25900 0.00753 -5.08045 augment 137.01680 139.32877 140.77311 -0.40312 2.32950 0.21627 Kinetic 11614.73586 11706.27790 11662.32218 -19.73572 -79.55320 -75.43405 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5541017 -14.2201713 -17.1321188 1.4680757 -1.3556747 4.2443156 in kB -12.2223059 -9.3673780 -11.2855907 0.9670783 -0.8930355 2.7958952 external PRESSURE = -10.9584249 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.484E+02 -.133E+02 -.763E+02 0.519E+02 0.144E+02 0.786E+02 -.355E+01 -.114E+01 -.227E+01 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2.35464 0.92237 0.005314 -0.005846 -0.010078 12.84057 1.88650 13.13462 -0.021111 -0.000540 0.001196 9.74101 3.38307 3.06129 -0.001890 0.009531 0.009580 8.79438 4.02638 2.25692 -0.002053 0.000440 0.001283 7.72604 4.70785 2.84583 -0.000455 0.000767 -0.016353 7.59355 4.75058 4.23160 -0.000019 -0.002099 -0.007940 8.53705 4.09237 5.03333 -0.010352 0.007072 0.013987 9.59988 3.40839 4.45683 0.000352 0.000717 -0.000172 5.35940 5.37965 5.39678 -0.018587 -0.009216 -0.012070 5.08956 6.51953 6.34611 0.000522 0.003776 0.003228 6.20005 7.37188 6.33288 0.009354 -0.001551 -0.010370 7.13849 6.88443 5.29925 -0.057883 -0.025781 0.013746 6.35391 8.44826 7.20229 -0.011335 0.011951 0.012745 5.29044 8.65470 8.06923 0.009429 0.003883 -0.008203 4.13520 7.87187 8.03334 -0.011070 0.000839 -0.001122 4.00212 6.77252 7.18271 -0.000910 -0.002018 -0.001965 3.13946 8.49343 8.95153 -0.038758 -0.011922 0.013709 5.09859 9.75251 9.04624 -0.014211 -0.029301 -0.007276 3.04359 10.78403 10.02419 -0.007791 -0.006658 -0.008452 1.68138 10.94450 9.74918 0.005157 -0.004921 -0.000713 1.01843 12.11773 10.09707 -0.017314 -0.000179 -0.004640 1.72717 13.19457 10.63605 -0.000253 0.004908 0.010344 3.05448 12.99170 11.02721 -0.001809 -0.000167 0.001025 3.70578 11.79050 10.74831 0.005365 -0.012555 0.002343 1.49656 3.64902 10.04747 -0.050634 0.009495 -0.083310 0.09656 3.07053 10.20528 -0.009621 0.000324 0.010064 12.50078 3.59397 9.22010 0.018825 0.014821 -0.018440 12.89743 4.29767 8.13432 -0.016271 -0.019838 0.022393 0.90212 4.51949 7.85188 -0.001773 0.020930 -0.039181 1.86083 4.18342 8.74385 -0.002403 -0.019088 0.019927 11.01237 5.86136 7.92351 -0.004788 0.003086 -0.001844 10.81353 6.99076 7.01156 -0.003225 -0.007598 0.007763 11.45574 6.70336 5.79848 0.003828 0.004989 -0.007510 12.23472 5.45312 5.98194 -0.007369 0.000655 -0.006743 11.33556 7.53216 4.68595 0.000401 -0.005052 -0.011320 10.58268 8.68142 4.90337 -0.004244 0.004066 -0.001416 10.06349 9.01466 6.15620 -0.003704 0.008186 0.000133 10.13831 8.17719 7.25632 -0.002053 -0.002163 0.005463 9.29335 10.26682 6.03469 -0.005710 0.008917 0.019136 10.05273 9.66882 3.92695 0.002836 -0.006289 0.016450 8.57301 11.70026 4.15383 -0.001423 -0.004862 -0.005822 7.77893 11.59071 3.00827 -0.003417 0.000760 -0.000023 6.98907 12.66457 2.59655 0.002177 -0.002611 -0.000192 6.99691 0.38139 3.34285 -0.003823 0.003138 0.002085 7.83430 0.50326 4.45710 -0.004217 0.003697 -0.005059 8.62292 12.91044 4.85733 0.009188 0.005348 0.015237 5.55389 1.74070 1.94427 0.002634 0.001320 0.009002 4.36879 2.47356 2.04871 -0.009894 0.010105 0.007261 3.72492 2.87967 0.88262 0.001933 0.000957 0.008271 4.24374 2.54921 13.09804 -0.002656 -0.003630 -0.009385 5.42576 1.81343 13.01796 -0.001488 -0.000263 0.011357 6.10086 1.41688 0.70092 0.015122 -0.011937 -0.014727 11.99076 6.87113 10.95356 -0.005047 -0.003338 0.004720 3.38541 8.48893 1.84194 0.007477 0.005107 0.013716 6.16839 2.15081 8.83683 -0.005273 -0.022690 -0.002439 8.35527 7.45148 12.36848 -0.001876 -0.001911 -0.012285 13.33526 13.01777 4.39238 0.002928 -0.007413 -0.024158 12.21550 1.05580 10.89610 0.014713 0.004435 0.011284 6.66899 5.63107 4.88418 -0.002686 0.000625 0.008303 3.74391 9.65834 9.48924 0.000100 0.008040 0.003011 11.97606 5.02130 7.32751 0.003307 0.005231 0.002035 9.26458 10.57981 4.67267 -0.004056 0.009208 -0.009956 3.76082 11.09683 6.72638 0.014085 0.011465 -0.020064 12.10253 4.85827 12.11925 0.007009 0.026065 -0.010043 12.46133 8.97277 10.07441 -0.011699 0.016668 -0.024580 3.07974 6.24300 2.45735 -0.000017 0.000268 0.005244 3.32398 10.48162 0.59800 0.003454 0.017613 0.001550 12.21172 11.48346 12.63230 0.001236 0.000085 0.016377 7.71048 1.04416 10.22119 0.004420 -0.014891 0.006444 4.79629 3.82730 7.95492 0.008100 -0.001450 0.011275 9.70498 5.75697 13.30499 0.004807 0.000973 0.000246 6.44727 8.42619 11.38818 0.017422 -0.019732 -0.000338 10.88901 2.76732 2.61554 -0.012401 -0.003931 -0.022064 11.90143 11.28148 5.04669 -0.008401 -0.009678 -0.010586 1.51734 1.27460 4.57773 -0.021544 -0.015882 0.017134 10.28172 13.31834 10.30271 0.010919 0.004007 -0.002678 2.26032 3.73225 11.01416 0.045240 -0.002217 0.062588 1.23457 1.01667 10.83468 0.001396 -0.022368 -0.006351 4.65528 4.43435 5.10863 0.012501 -0.001639 -0.001668 8.13003 7.44329 4.85264 0.039923 0.022458 -0.012100 2.00175 8.09181 9.17089 0.041927 0.014361 -0.015154 5.91179 10.59306 9.38113 0.022349 0.028051 0.009129 6.17579 1.45797 3.14772 0.009754 -0.012483 -0.008444 10.45662 5.65583 9.00125 0.006646 -0.005033 0.000058 12.98051 4.88670 5.20228 -0.007815 0.005426 0.010894 8.74579 10.88877 6.94236 0.004275 -0.015692 -0.009088 10.19642 9.69048 2.71987 -0.001224 0.004265 -0.023308 1.34582 9.90179 11.91629 0.000808 -0.002797 -0.000255 1.03375 5.25986 0.47638 0.001969 0.004706 0.008012 5.21384 10.36422 2.42127 -0.005499 -0.004578 0.002716 5.36497 11.62640 4.55466 -0.001787 -0.007523 -0.004191 2.18812 9.21710 6.19020 -0.000351 0.004546 0.003617 2.04939 7.94335 4.05963 -0.003869 0.003655 0.003745 6.47490 11.56518 6.71056 0.000807 0.002565 0.003152 7.49949 0.08570 7.71766 -0.001722 -0.001665 0.004632 3.59158 1.72776 8.50549 -0.003072 0.002134 0.005117 2.56076 13.15022 7.50705 0.003530 0.001425 0.001974 5.35048 6.19590 9.66886 0.004832 0.010170 -0.001776 8.88865 3.30632 11.88940 0.002759 -0.010217 0.007499 10.23647 7.71277 0.78472 0.001914 0.011024 -0.000239 11.98325 9.44745 0.84781 -0.003723 0.003971 0.000502 10.11063 11.47703 11.01735 0.006489 -0.000056 0.000387 8.37126 9.73321 10.91902 0.010435 0.001158 0.002698 1.26911 11.84936 0.10340 0.012266 -0.002879 -0.005315 1.82867 12.53620 2.42531 -0.002144 -0.002381 -0.003762 11.02620 13.06956 3.24238 -0.000942 0.000628 0.004082 10.47107 12.28529 0.96727 -0.012863 -0.001659 -0.000580 1.47758 1.84190 7.60323 0.008819 0.000480 0.002778 10.86046 12.22829 7.70052 -0.005392 -0.005859 -0.005138 9.74336 1.10643 11.94594 -0.001894 -0.002529 -0.006553 9.10987 1.88118 0.72231 -0.004993 -0.000041 -0.006064 13.23622 2.66823 1.63673 0.013615 0.010567 0.011388 0.49343 1.84624 12.87507 0.016475 0.002232 0.001638 8.92850 4.06465 1.17945 -0.004319 -0.003586 -0.002510 7.01009 5.24248 2.21927 0.004884 -0.004915 0.006108 8.44401 4.14114 6.12094 0.001605 0.001776 -0.006689 10.34952 2.90748 5.07121 0.000281 -0.003436 -0.000670 7.22905 9.09700 7.20689 0.002080 0.009347 0.004256 3.10433 6.15942 7.16981 -0.009329 -0.014814 -0.008585 1.10332 10.14502 9.29328 -0.005559 -0.003966 -0.004993 13.35318 12.14664 9.93474 -0.004925 -0.001873 -0.002053 3.58595 0.32142 11.54170 0.007426 0.008578 0.007432 4.74323 11.66473 11.04543 0.003032 0.001636 -0.002676 13.17157 3.36814 11.21635 0.002555 0.001602 0.003838 11.44461 3.42919 9.42749 -0.003356 -0.002810 0.006267 1.17109 4.99032 6.90570 0.004923 -0.006242 0.003005 2.91256 4.39928 8.56154 0.004271 -0.003731 -0.009646 11.76825 7.28158 3.71695 -0.005360 0.001209 -0.006466 9.69217 8.42487 8.21975 -0.004450 -0.004449 0.002836 7.75339 10.65203 2.45535 0.001107 0.001206 0.000747 6.33429 12.55122 1.73376 0.002324 0.002071 0.004250 7.82333 1.44001 5.01049 0.000231 -0.003384 0.000734 9.25206 13.00178 5.74039 0.000299 0.001831 -0.000593 3.98512 2.72985 3.03748 0.004370 -0.000160 -0.002723 2.80889 3.46730 0.95913 -0.003324 0.003338 0.004810 5.84004 1.52843 12.05095 0.000949 -0.003481 -0.001992 7.03653 0.86447 0.62344 -0.008575 0.000659 0.000404 11.20744 6.61872 10.34237 0.004398 -0.005208 0.001015 3.72252 2.86966 12.19776 0.003050 -0.006228 0.015260 ----------------------------------------------------------------------------------- total drift: 0.008901 -0.045825 0.018448 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4498766730 eV energy without entropy= -1428.4978773157 energy(sigma->0) = -1428.46587689 d Force = 0.2990943E-03[-0.129E-03, 0.727E-03] d Energy = 0.3172583E-03-0.182E-04 d Force = 0.2560339E+00[ 0.255E+00, 0.257E+00] d Ewald = 0.2560337E+00 0.190E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1979771E-03 (-0.1594703E-02) number of electron 692.0000088 magnetization augmentation part 29.5147501 magnetization free energy = -0.142845007767E+04 energy without entropy= -0.142849809983E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2671865E-04 (-0.3517332E-04) number of electron 692.0000088 magnetization augmentation part 29.5145134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9232 0.9232 free energy = -0.142845010439E+04 energy without entropy= -0.142849810932E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 3) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.2430897E-05 (-0.1027899E-05) number of electron 692.0000088 magnetization augmentation part 29.5145134 magnetization free energy = -0.142845010196E+04 energy without entropy= -0.142849810890E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1074 2 -55.1895 3 -55.2076 4 -57.1253 5 -55.0488 6 -55.2567 7 -55.2723 8 -55.1576 9 -57.1972 10 -57.2198 11 -55.3168 12 -54.3964 13 -54.2793 14 -55.8296 15 -54.3336 16 -54.4479 17 -55.6415 18 -54.2205 19 -54.3209 20 -55.3630 21 -54.3767 22 -54.2115 23 -57.3803 24 -55.4910 25 -55.4862 26 -57.4246 27 -55.3890 28 -55.4972 29 -55.4628 30 -55.3097 31 -57.3604 32 -57.4060 33 -55.2763 34 -54.0773 35 -54.0306 36 -55.3909 37 -53.8410 38 -54.1021 39 -55.5330 40 -54.1006 41 -54.2690 42 -55.2167 43 -54.2281 44 -54.0870 45 -57.2684 46 -55.2933 47 -55.3714 48 -57.2566 49 -55.2371 50 -55.4441 51 -55.2156 52 -55.1603 53 -56.9057 54 -57.4575 55 -55.3323 56 -54.1642 57 -54.2516 58 -55.6566 59 -54.1360 60 -54.2310 61 -55.9335 62 -54.3364 63 -54.5137 64 -55.3590 65 -54.6242 66 -54.4674 67 -57.1721 68 -55.3507 69 -55.3515 70 -57.2401 71 -55.1955 72 -55.2966 73 -55.3414 74 -55.2723 75 -57.2830 76 -57.1326 77 -55.2692 78 -54.1327 79 -54.1864 80 -55.7122 81 -54.0974 82 -54.1503 83 -56.4235 84 -54.9902 85 -54.9842 86 -56.0029 87 -55.1472 88 -54.5885 89 -57.8338 90 -55.5626 91 -55.5686 92 -57.6801 93 -55.3748 94 -55.4047 95 -55.3851 96 -55.3651 97 -57.3112 98 -57.2564 99 -55.4070 100 -54.5027 101 -54.3885 102 -55.8200 103 -54.2710 104 -54.4793 105 -55.4153 106 -53.7436 107 -53.8083 108 -53.6058 109 -53.9337 110 -54.0032 111 -70.2326 112 -70.5740 113 -70.8635 114 -70.8246 115 -70.6469 116 -70.5300 117 -70.5478 118 -70.6525 119 -71.1470 120 -70.7616 121 -77.2260 122 -75.8006 123 -75.7733 124 -75.9000 125 -75.9592 126 -76.8212 127 -76.0550 128 -76.1462 129 -76.1052 130 -76.1115 131 -77.2577 132 -76.0485 133 -75.8916 134 -75.4888 135 -75.7352 136 -77.1625 137 -75.8020 138 -75.9788 139 -75.9690 140 -75.8432 141 -77.0849 142 -76.6600 143 -76.4048 144 -76.0253 145 -75.9483 146 -37.9098 147 -38.0642 148 -37.5808 149 -37.5908 150 -37.7140 151 -37.7250 152 -37.4401 153 -37.4729 154 -37.7202 155 -37.6134 156 -38.3674 157 -38.1713 158 -37.2362 159 -37.3670 160 -36.9167 161 -37.2378 162 -37.2911 163 -37.3812 164 -37.5376 165 -37.4011 166 -38.2483 167 -38.0754 168 -37.2009 169 -37.6760 170 -37.3721 171 -37.3993 172 -37.5734 173 -37.6744 174 -37.9867 175 -37.8225 176 -38.1465 177 -38.2319 178 -37.2348 179 -37.6451 180 -37.3376 181 -37.1623 182 -37.8330 183 -38.0723 184 -38.1471 185 -37.7163 186 -38.2898 187 -38.3274 188 -37.6638 189 -37.7011 190 -37.5570 191 -37.7735 192 -36.8320 193 -37.0054 194 -37.2922 195 -37.5324 196 -39.8154 197 -36.7685 E-fermi : -0.3459 XC(G=0): -7.3942 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9499 2.00000 2 -22.6444 2.00000 3 -22.6200 2.00000 4 -22.5844 2.00000 5 -22.5770 2.00000 6 -22.5324 2.00000 7 -22.5118 2.00000 8 -22.4951 2.00000 9 -22.4228 2.00000 10 -22.3983 2.00000 11 -22.3562 2.00000 12 -22.3535 2.00000 13 -22.3078 2.00000 14 -22.2406 2.00000 15 -22.1812 2.00000 16 -22.0594 2.00000 17 -22.0422 2.00000 18 -21.9382 2.00000 19 -21.8799 2.00000 20 -21.8511 2.00000 21 -21.8381 2.00000 22 -21.8125 2.00000 23 -21.7554 2.00000 24 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0.019231 -0.007257 12.46128 8.97258 10.07441 -0.009854 0.009758 -0.019560 3.07971 6.24306 2.45762 -0.001014 0.000454 0.006101 3.32415 10.48152 0.59793 0.003802 0.012908 0.000587 12.21186 11.48343 12.63228 0.001897 0.000443 0.017360 7.71032 1.04411 10.22164 0.001365 -0.011100 0.007904 4.79657 3.82734 7.95491 0.006389 -0.000358 0.006741 9.70490 5.75715 13.30517 0.002455 0.002149 0.000384 6.44742 8.42627 11.38811 0.013185 -0.012825 -0.002075 10.88883 2.76741 2.61541 -0.009362 -0.004123 -0.020293 11.90148 11.28150 5.04656 -0.007100 -0.007910 -0.009543 1.51744 1.27457 4.57782 -0.016075 -0.012630 0.012519 10.28174 13.31850 10.30256 0.007339 0.003597 -0.002293 2.26046 3.73231 11.01404 0.034040 -0.002596 0.047248 1.23446 1.01662 10.83458 0.004128 -0.022543 -0.005131 4.65519 4.43432 5.10839 0.009151 -0.002056 -0.003535 8.12998 7.44329 4.85263 0.026988 0.015827 -0.007831 2.00182 8.09179 9.17090 0.029330 0.010379 -0.011392 5.91174 10.59300 9.38107 0.016657 0.021076 0.006256 6.17588 1.45803 3.14761 0.010440 -0.010749 -0.004205 10.45679 5.65586 9.00128 0.006800 -0.004536 0.001207 12.98037 4.88661 5.20227 -0.008422 0.004093 0.008796 8.74584 10.88872 6.94244 0.002745 -0.012654 -0.006592 10.19642 9.69061 2.71980 -0.001567 0.003980 -0.015864 1.34585 9.90164 11.91624 0.000790 -0.003132 -0.000232 1.03371 5.25976 0.47663 0.002021 0.006709 0.007197 5.21375 10.36410 2.42134 -0.002940 -0.002877 0.000830 5.36502 11.62621 4.55465 0.001219 -0.003614 -0.002952 2.18794 9.21718 6.19027 0.001702 0.005848 0.001770 2.04911 7.94345 4.05966 -0.001567 0.006076 0.003584 6.47496 11.56510 6.71069 0.000668 0.003120 0.003398 7.49949 0.08557 7.71778 0.001251 -0.001494 0.005098 3.59161 1.72783 8.50567 -0.000701 0.000412 0.004356 2.56070 13.15031 7.50722 0.006978 0.001649 0.001910 5.35076 6.19605 9.66869 0.003885 0.011736 -0.002309 8.88853 3.30633 11.88983 0.001139 -0.009081 0.006663 10.23635 7.71305 0.78472 0.001888 0.008969 0.001443 11.98326 9.44761 0.84789 -0.004337 0.003461 0.000201 10.11097 11.47712 11.01707 0.006549 -0.003305 0.002622 8.37148 9.73328 10.91882 0.010462 0.000573 0.002780 1.26946 11.84928 0.10320 0.009406 -0.002072 -0.003153 1.82891 12.53618 2.42515 -0.002528 -0.002183 -0.003066 11.02638 13.06958 3.24223 -0.001991 0.001345 0.005752 10.47114 12.28533 0.96720 -0.011395 -0.001580 -0.000180 1.47771 1.84188 7.60323 0.010730 0.001839 0.002919 10.86033 12.22837 7.70038 -0.002298 -0.003808 -0.005450 9.74338 1.10634 11.94597 -0.002739 -0.002823 -0.006947 9.10985 1.88105 0.72227 -0.006364 0.000336 -0.004625 13.23631 2.66823 1.63681 0.013626 0.010654 0.011773 0.49351 1.84618 12.87520 0.016218 0.002136 0.001072 8.92847 4.06455 1.17944 -0.003707 -0.003488 -0.005612 7.01001 5.24232 2.21927 0.003349 -0.003683 0.002986 8.44382 4.14119 6.12098 0.001228 0.002155 -0.010182 10.34954 2.90749 5.07126 -0.002335 -0.001618 -0.002533 7.22887 9.09697 7.20680 0.002847 0.010736 0.004749 3.10411 6.15935 7.16970 -0.009007 -0.015241 -0.009224 1.10328 10.14505 9.29329 -0.006801 -0.006086 -0.006099 13.35307 12.14660 9.93465 -0.004983 -0.002044 -0.002092 3.58598 0.32153 11.54183 0.005363 0.004954 0.005168 4.74325 11.66472 11.04552 0.001830 0.000563 -0.003227 13.17167 3.36818 11.21634 0.002112 0.001908 0.005695 11.44471 3.42928 9.42755 -0.004409 -0.003085 0.007062 1.17108 4.99015 6.90542 0.003918 -0.007016 0.003980 2.91259 4.39908 8.56122 0.003689 -0.004291 -0.009141 11.76822 7.28156 3.71681 -0.006663 0.001756 -0.004329 9.69218 8.42480 8.21973 -0.004935 -0.004573 0.004543 7.75340 10.65210 2.45548 0.000993 0.000575 0.000342 6.33429 12.55128 1.73393 0.001397 0.001726 0.002498 7.82332 1.44012 5.01054 0.000407 -0.004491 -0.000077 9.25214 13.00188 5.74050 -0.000087 0.001689 -0.001392 3.98531 2.73008 3.03753 0.004277 0.000076 -0.001997 2.80888 3.46740 0.95925 -0.002423 0.003000 0.004838 5.83987 1.52825 12.05096 0.000692 -0.003327 -0.000874 7.03644 0.86447 0.62341 -0.008303 0.000425 0.000950 11.20751 6.61855 10.34247 0.002896 -0.005192 -0.000430 3.72237 2.86952 12.19791 0.003013 -0.006328 0.015002 ----------------------------------------------------------------------------------- total drift: -0.009090 -0.053426 0.011631 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4501019569 eV energy without entropy= -1428.4981088951 energy(sigma->0) = -1428.46610427 d Force = 0.2209286E-03[ 0.199E-03, 0.243E-03] d Energy = 0.2252839E-03-0.436E-05 d Force = 0.3338739E+00[ 0.334E+00, 0.334E+00] d Ewald = 0.3338733E+00 0.644E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000225 1 .order -0.000221 -0.000243 -0.000199 (g-gl).g = 0.373E-02 g.g = 0.328E-02 gl.gl = 0.252E-02 g(Force) = 0.328E-02 g(Stress)= 0.000E+00 ortho =-0.334E-03 gamma = 1.47840 trial = 0.08734 opt step = 0.34935 (harmonic = 0.47694) maximal distance =0.00180571 next E = -1428.450541 (d E = -0.00066) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.9982096E-04 (-0.1420888E-01) number of electron 692.0000088 magnetization augmentation part 29.5148213 magnetization free energy = -0.142845020421E+04 energy without entropy= -0.142849818860E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2230606E-03 (-0.3008666E-03) number of electron 692.0000088 magnetization augmentation part 29.5142680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9377 0.9377 free energy = -0.142845042727E+04 energy without entropy= -0.142849843022E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1999398E-04 (-0.1034417E-04) number of electron 692.0000088 magnetization augmentation part 29.5143295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 0.9691 1.8542 free energy = -0.142845040728E+04 energy without entropy= -0.142849840264E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.2176836E-05 (-0.4911166E-05) number of electron 692.0000088 magnetization augmentation part 29.5143295 magnetization free energy = -0.142845040510E+04 energy without entropy= -0.142849837375E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1074 2 -55.1896 3 -55.2082 4 -57.1247 5 -55.0498 6 -55.2575 7 -55.2731 8 -55.1580 9 -57.1977 10 -57.2193 11 -55.3168 12 -54.3959 13 -54.2783 14 -55.8302 15 -54.3343 16 -54.4488 17 -55.6424 18 -54.2203 19 -54.3205 20 -55.3632 21 -54.3775 22 -54.2122 23 -57.3795 24 -55.4909 25 -55.4858 26 -57.4256 27 -55.3886 28 -55.4967 29 -55.4627 30 -55.3096 31 -57.3588 32 -57.4054 33 -55.2753 34 -54.0760 35 -54.0299 36 -55.3902 37 -53.8408 38 -54.1015 39 -55.5334 40 -54.1014 41 -54.2695 42 -55.2172 43 -54.2284 44 -54.0880 45 -57.2683 46 -55.2933 47 -55.3708 48 -57.2565 49 -55.2365 50 -55.4438 51 -55.2153 52 -55.1609 53 -56.9053 54 -57.4578 55 -55.3329 56 -54.1644 57 -54.2514 58 -55.6573 59 -54.1367 60 -54.2317 61 -55.9332 62 -54.3348 63 -54.5127 64 -55.3589 65 -54.6247 66 -54.4679 67 -57.1727 68 -55.3515 69 -55.3522 70 -57.2396 71 -55.1963 72 -55.2972 73 -55.3414 74 -55.2723 75 -57.2831 76 -57.1329 77 -55.2702 78 -54.1329 79 -54.1867 80 -55.7129 81 -54.0990 82 -54.1514 83 -56.4245 84 -54.9923 85 -54.9855 86 -56.0040 87 -55.1491 88 -54.5905 89 -57.8324 90 -55.5619 91 -55.5681 92 -57.6801 93 -55.3749 94 -55.4046 95 -55.3847 96 -55.3644 97 -57.3116 98 -57.2564 99 -55.4070 100 -54.5026 101 -54.3882 102 -55.8205 103 -54.2713 104 -54.4796 105 -55.4154 106 -53.7429 107 -53.8081 108 -53.6056 109 -53.9334 110 -54.0027 111 -70.2328 112 -70.5736 113 -70.8639 114 -70.8231 115 -70.6470 116 -70.5295 117 -70.5488 118 -70.6530 119 -71.1465 120 -70.7617 121 -77.2278 122 -75.8015 123 -75.7707 124 -75.9002 125 -75.9578 126 -76.8192 127 -76.0527 128 -76.1489 129 -76.1030 130 -76.1125 131 -77.2575 132 -76.0478 133 -75.8928 134 -75.4890 135 -75.7314 136 -77.1622 137 -75.8030 138 -75.9749 139 -75.9716 140 -75.8416 141 -77.0858 142 -76.6591 143 -76.4049 144 -76.0264 145 -75.9471 146 -37.9098 147 -38.0631 148 -37.5837 149 -37.5951 150 -37.7127 151 -37.7236 152 -37.4400 153 -37.4747 154 -37.7184 155 -37.6113 156 -38.3687 157 -38.1695 158 -37.2372 159 -37.3661 160 -36.9135 161 -37.2374 162 -37.2893 163 -37.3813 164 -37.5393 165 -37.4013 166 -38.2500 167 -38.0729 168 -37.2013 169 -37.6785 170 -37.3737 171 -37.3993 172 -37.5757 173 -37.6763 174 -37.9838 175 -37.8200 176 -38.1480 177 -38.2332 178 -37.2371 179 -37.6458 180 -37.3351 181 -37.1615 182 -37.8370 183 -38.0732 184 -38.1468 185 -37.7175 186 -38.2884 187 -38.3279 188 -37.6646 189 -37.7027 190 -37.5557 191 -37.7734 192 -36.8323 193 -37.0052 194 -37.2913 195 -37.5325 196 -39.8167 197 -36.7679 E-fermi : -0.3455 XC(G=0): -7.3942 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9500 2.00000 2 -22.6431 2.00000 3 -22.6223 2.00000 4 -22.5849 2.00000 5 -22.5760 2.00000 6 -22.5327 2.00000 7 -22.5140 2.00000 8 -22.4946 2.00000 9 -22.4229 2.00000 10 -22.3983 2.00000 11 -22.3537 2.00000 12 -22.3498 2.00000 13 -22.3103 2.00000 14 -22.2375 2.00000 15 -22.1818 2.00000 16 -22.0587 2.00000 17 -22.0432 2.00000 18 -21.9376 2.00000 19 -21.8820 2.00000 20 -21.8499 2.00000 21 -21.8389 2.00000 22 -21.8107 2.00000 23 -21.7559 2.00000 24 -21.6964 2.00000 25 -21.4684 2.00000 26 -20.2410 2.00000 27 -19.9098 2.00000 28 -19.8432 2.00000 29 -19.8363 2.00000 30 -19.7328 2.00000 31 -19.6950 2.00000 32 -19.6858 2.00000 33 -19.6528 2.00000 34 -19.6118 2.00000 35 -19.3413 2.00000 36 -18.1273 2.00000 37 -18.0576 2.00000 38 -17.9305 2.00000 39 -17.8933 2.00000 40 -17.7064 2.00000 41 -17.2451 2.00000 42 -17.0879 2.00000 43 -17.0720 2.00000 44 -16.9334 2.00000 45 -16.8595 2.00000 46 -16.8025 2.00000 47 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146 -8.0983 2.00000 147 -8.0623 2.00000 148 -8.0344 2.00000 149 -7.9716 2.00000 150 -7.8622 2.00000 151 -7.8198 2.00000 152 -7.8037 2.00000 153 -7.7528 2.00000 154 -7.7361 2.00000 155 -7.6689 2.00000 156 -7.6263 2.00000 157 -7.5818 2.00000 158 -7.5276 2.00000 159 -7.4862 2.00000 160 -7.3792 2.00000 161 -7.3470 2.00000 162 -7.3009 2.00000 163 -7.2554 2.00000 164 -7.1699 2.00000 165 -7.1503 2.00000 166 -7.1128 2.00000 167 -7.0970 2.00000 168 -7.0775 2.00000 169 -7.0720 2.00000 170 -7.0592 2.00000 171 -7.0055 2.00000 172 -6.9841 2.00000 173 -6.9719 2.00000 174 -6.9587 2.00000 175 -6.9206 2.00000 176 -6.8882 2.00000 177 -6.8651 2.00000 178 -6.8446 2.00000 179 -6.8089 2.00000 180 -6.7752 2.00000 181 -6.7663 2.00000 182 -6.7501 2.00000 183 -6.6996 2.00000 184 -6.6922 2.00000 185 -6.6427 2.00000 186 -6.6383 2.00000 187 -6.6152 2.00000 188 -6.5917 2.00000 189 -6.5401 2.00000 190 -6.5257 2.00000 191 -6.4722 2.00000 192 -6.4337 2.00000 193 -6.4131 2.00000 194 -6.3922 2.00000 195 -6.3509 2.00000 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6190433 -14.3045364 -17.2247073 1.4679919 -1.4033473 4.1950799 in kB -12.2650855 -9.4229525 -11.3465823 0.9670231 -0.9244393 2.7634617 external PRESSURE = -11.0115401 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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without entropy= -1428.4983737524 energy(sigma->0) = -1428.46639465 d Force = 0.2876303E-03[-0.207E-04, 0.596E-03] d Energy = 0.3031416E-03-0.155E-04 d Force = 0.1002147E+01[ 0.100E+01, 0.100E+01] d Ewald = 0.1002147E+01 0.268E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2059669E-03 (-0.8528902E-03) number of electron 692.0000088 magnetization augmentation part 29.5145838 magnetization free energy = -0.142845061324E+04 energy without entropy= -0.142849859552E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.1425421E-04 (-0.2060245E-04) number of electron 692.0000088 magnetization augmentation part 29.5145079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9559 0.9559 free energy = -0.142845062750E+04 energy without entropy= -0.142849860954E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) : 0.1847984E-05 (-0.7207530E-06) number of electron 692.0000088 magnetization augmentation part 29.5145079 magnetization free energy = -0.142845062565E+04 energy without 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3925.82937 10.17321 -2964.74686 -171.60884 2235.43692 1123.82254 Hartree 5927.00497 9585.02708 6508.92569 -310.68120 1140.13554 215.63386 E(xc) -2773.02530 -2774.68882 -2772.30606 1.08346 5.73973 4.86934 Local -10643.47562-18326.08831-12238.31812 511.11554 -3305.48527 -1259.74841 n-local -1259.82369 -1259.06373 -1258.53786 -8.26445 0.01244 -5.07008 augment 137.02502 139.32787 140.78152 -0.40150 2.32811 0.21091 Kinetic 11614.61475 11706.15178 11662.13370 -19.78703 -79.58303 -75.53102 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6916996 -14.3433786 -17.2504491 1.4559912 -1.4155583 4.1871412 in kB -12.3129469 -9.4485394 -11.3635394 0.9591178 -0.9324831 2.7582322 external PRESSURE = -11.0416753 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.485E+02 -.134E+02 -.763E+02 0.520E+02 0.145E+02 0.785E+02 -.355E+01 -.114E+01 -.227E+01 0.558E-03 -.275E-04 0.238E-03 -.553E+02 0.701E+02 -.962E+02 0.558E+02 -.707E+02 0.968E+02 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2.99346 0.006328 -0.002026 -0.000093 11.82598 12.77778 2.56115 0.000579 0.000171 -0.006696 11.50973 12.35272 1.28751 0.004139 0.000019 -0.008071 12.50303 12.31993 5.28600 -0.000876 -0.005331 -0.003566 12.54797 13.03871 6.56397 -0.002791 -0.001481 0.008256 0.19708 0.48948 6.50040 0.006072 -0.000027 -0.018805 0.68566 0.53959 5.07767 0.004238 0.000182 0.019599 0.61496 1.17975 7.63466 0.001441 -0.009483 -0.008201 13.25027 0.97249 8.78338 -0.009542 0.008019 0.000004 12.08603 0.20919 8.75712 0.004574 -0.000903 -0.007187 11.72243 12.89713 7.66774 -0.007434 0.002352 0.008581 11.39086 0.31273 10.05197 -0.000499 0.001717 -0.010918 0.04813 1.49754 10.19792 -0.003014 -0.019981 0.001291 11.86128 1.46985 12.21374 -0.000162 0.001113 0.011389 10.51349 1.47903 12.61870 0.008557 0.002008 -0.003115 10.15541 1.92246 0.41989 0.005709 -0.003384 -0.003706 11.13118 2.38893 1.30214 -0.005760 0.004114 0.009094 12.47454 2.35452 0.92262 -0.005349 -0.005974 -0.004143 12.84064 1.88640 13.13488 -0.008291 -0.001047 -0.000226 9.74069 3.38372 3.06116 0.004436 -0.002942 0.010516 8.79426 4.02628 2.25647 -0.006042 0.002464 0.004251 7.72588 4.70748 2.84487 -0.007873 0.005721 0.001066 7.59289 4.75073 4.23054 0.006273 -0.007578 0.014727 8.53621 4.09283 5.03313 0.000341 0.000560 0.008565 9.59956 3.40875 4.45691 0.000235 0.003049 0.001487 5.35820 5.37981 5.39574 -0.002252 -0.001573 0.000212 5.08906 6.51984 6.34596 -0.008240 -0.010782 -0.012091 6.19970 7.37211 6.33233 -0.013671 -0.005737 -0.003201 7.13698 6.88430 5.29872 0.009339 -0.003011 -0.005874 6.35306 8.44847 7.20195 -0.004056 0.004355 0.002012 5.28952 8.65426 8.06861 0.003991 0.010278 0.003720 4.13410 7.87151 8.03291 -0.001216 0.004616 -0.000710 4.00120 6.77215 7.18212 -0.002984 0.005307 0.005209 3.13894 8.49325 8.95187 0.003166 -0.006348 -0.005692 5.09802 9.75177 9.04612 0.008502 0.002096 0.000398 3.04315 10.78361 10.02410 0.004733 0.001807 0.002898 1.68110 10.94422 9.74916 0.000495 -0.001836 -0.001845 1.01782 12.11732 10.09678 -0.001120 0.006701 0.003991 1.72691 13.19401 10.63617 -0.001437 0.009503 0.005852 3.05460 12.99155 11.02743 -0.004608 -0.002544 0.004073 3.70567 11.78981 10.74862 0.000047 0.004183 0.004099 1.49600 3.64908 10.04615 0.012408 0.006945 -0.004468 0.09658 3.07057 10.20550 -0.002819 0.007685 -0.005083 12.50114 3.59407 9.22027 -0.003929 0.005371 -0.006981 12.89686 4.29688 8.13416 0.008983 0.007463 -0.008950 0.90183 4.51900 7.85061 -0.000228 0.005050 -0.015284 1.86077 4.18249 8.74281 -0.011126 -0.007466 -0.003159 11.01233 5.86121 7.92322 -0.004559 0.000809 0.003324 10.81299 6.99028 7.01128 -0.002563 -0.001978 0.003516 11.45521 6.70324 5.79808 -0.001196 -0.001210 -0.009276 12.23369 5.45279 5.98138 0.000443 0.000719 0.004735 11.33493 7.53185 4.68547 0.000239 -0.000159 -0.010265 10.58207 8.68122 4.90349 -0.001569 0.004010 -0.011258 10.06301 9.01448 6.15639 -0.000872 0.006667 -0.005477 10.13803 8.17667 7.25638 -0.004164 0.005075 -0.001931 9.29325 10.26710 6.03490 0.003185 -0.007531 0.004520 10.05256 9.66894 3.92700 0.000872 -0.000537 -0.001793 8.57292 11.70064 4.15402 0.003940 0.000814 0.002179 7.77876 11.59103 3.00866 0.000543 -0.001102 0.001201 6.98912 12.66473 2.59689 -0.000477 0.003315 0.002761 6.99685 0.38156 3.34306 0.004566 0.001786 0.003493 7.83437 0.50366 4.45728 -0.001597 0.001685 0.000584 8.62323 12.91086 4.85782 -0.000740 0.006015 0.004368 5.55411 1.74128 1.94445 0.002189 -0.003362 -0.002136 4.36908 2.47429 2.04905 -0.001507 0.006427 0.007181 3.72492 2.88002 0.88318 -0.000226 0.000814 -0.002218 4.24332 2.54874 13.09849 -0.002506 -0.001704 -0.000501 5.42539 1.81299 13.01826 -0.006077 0.000148 0.001803 6.10070 1.41680 0.70102 0.009182 -0.006546 -0.008543 11.99062 6.87051 10.95410 -0.003515 -0.009392 0.009416 3.38542 8.48903 1.84239 0.005415 -0.000550 0.008590 6.16896 2.15044 8.83758 -0.004407 -0.000834 -0.003632 8.35571 7.45216 12.36808 -0.006998 -0.001636 -0.007881 13.33577 13.01731 4.39189 0.009048 0.001124 -0.015534 12.21575 1.05572 10.89617 0.006736 0.010748 0.012884 6.66828 5.63086 4.88400 -0.006965 0.006139 -0.005374 3.74359 9.65813 9.48938 0.001614 0.000306 -0.000204 11.97565 5.02122 7.32730 0.003262 -0.004544 0.003639 9.26444 10.58018 4.67263 0.001649 0.000558 -0.000301 3.76126 11.09744 6.72564 0.004177 0.007928 -0.001873 12.10207 4.85812 12.11993 -0.003761 -0.003298 -0.002557 12.46110 8.97181 10.07443 -0.003020 -0.007360 -0.003961 3.07959 6.24327 2.45856 -0.002251 -0.000523 0.003383 3.32474 10.48118 0.59770 0.000441 0.000420 0.000228 12.21234 11.48335 12.63237 0.002019 0.000574 0.013710 7.70974 1.04392 10.22324 -0.001641 -0.001900 0.005599 4.79753 3.82746 7.95486 0.001388 -0.000180 -0.001002 9.70461 5.75780 13.30578 0.000060 0.003705 -0.000504 6.44791 8.42658 11.38781 -0.003066 0.009081 -0.006054 10.88819 2.76766 2.61484 0.001191 -0.005668 -0.008899 11.90165 11.28154 5.04605 -0.004132 -0.001688 -0.003553 1.51779 1.27446 4.57811 -0.001929 -0.001423 -0.002084 10.28181 13.31908 10.30202 0.000754 0.000414 0.000336 2.26094 3.73248 11.01365 -0.007865 -0.005067 -0.007749 1.23418 1.01627 10.83421 0.011073 -0.017944 0.000006 4.65487 4.43417 5.10753 -0.000542 -0.005002 -0.003972 8.12972 7.44328 4.85267 -0.006610 -0.002326 0.003021 2.00197 8.09172 9.17092 -0.011216 -0.001622 -0.000511 5.91153 10.59282 9.38085 -0.000771 -0.000949 -0.002129 6.17626 1.45817 3.14728 0.008471 -0.004345 0.006020 10.45740 5.65596 9.00141 0.002350 -0.004298 0.004919 12.97981 4.88633 5.20227 -0.005173 0.000288 -0.000045 8.74600 10.88855 6.94271 -0.004178 -0.002452 0.002042 10.19640 9.69105 2.71960 -0.002884 0.001328 0.004187 1.34599 9.90106 11.91608 0.000313 -0.002010 -0.001378 1.03358 5.25947 0.47753 0.001264 0.008336 0.005921 5.21349 10.36370 2.42152 0.005015 0.002160 -0.005712 5.36528 11.62562 4.55459 0.011496 0.010369 0.001369 2.18739 9.21751 6.19049 0.005463 0.008430 -0.001535 2.04817 7.94392 4.05976 0.004500 0.011700 0.002648 6.47517 11.56485 6.71117 0.001534 0.001706 0.002317 7.49958 0.08512 7.71826 0.009362 -0.000858 0.005880 3.59173 1.72805 8.50634 0.005754 -0.004801 0.001647 2.56064 13.15065 7.50784 0.012737 0.001543 0.001375 5.35175 6.19668 9.66804 0.001709 0.014485 -0.003131 8.88808 3.30632 11.89135 -0.005774 -0.004084 0.002300 10.23592 7.71403 0.78479 0.001683 0.000744 0.007946 11.98325 9.44821 0.84817 -0.003082 0.001889 0.002264 10.11219 11.47734 11.01614 0.005996 -0.008996 0.006663 8.37232 9.73350 10.91812 0.006766 -0.000483 -0.000078 1.27071 11.84902 0.10251 0.001500 -0.000139 0.002157 1.82976 12.53608 2.42458 -0.000448 -0.001566 0.000578 11.02699 13.06966 3.24177 -0.003427 0.002337 0.008549 10.47133 12.28543 0.96695 -0.003495 -0.001530 0.001853 1.47828 1.84183 7.60326 0.013138 0.003248 0.003192 10.85991 12.22867 7.69983 0.006296 0.001751 -0.005385 9.74339 1.10603 11.94603 -0.001740 -0.001876 -0.005625 9.10969 1.88061 0.72212 -0.007360 0.001713 -0.001378 13.23670 2.66830 1.63717 0.007936 0.008273 0.007095 0.49387 1.84596 12.87563 0.006762 0.001931 0.000209 8.92837 4.06420 1.17929 -0.002082 -0.003519 -0.012470 7.00973 5.24178 2.21919 -0.004326 0.002408 -0.008860 8.44317 4.14138 6.12097 -0.000445 0.003514 -0.015355 10.34956 2.90757 5.07138 -0.010254 0.003660 -0.007930 7.22828 9.09695 7.20649 0.002708 0.012960 0.006561 3.10329 6.15899 7.16923 -0.004447 -0.013618 -0.010472 1.10307 10.14506 9.29327 -0.009133 -0.011139 -0.008810 13.35265 12.14643 9.93434 -0.005915 -0.002243 -0.002235 3.58608 0.32186 11.54228 -0.002191 -0.007765 -0.003067 4.74332 11.66469 11.04577 -0.001374 -0.002812 -0.005064 13.17205 3.36835 11.21639 0.000713 0.002634 0.010316 11.44499 3.42956 9.42786 -0.004716 -0.003026 0.007699 1.17106 4.98949 6.90448 0.002246 -0.005061 -0.000388 2.91270 4.39834 8.56005 -0.003021 -0.006858 -0.005529 11.76801 7.28154 3.71636 -0.009348 0.002690 -0.000785 9.69215 8.42452 8.21970 -0.006256 -0.004737 0.008747 7.75345 10.65236 2.45593 0.000275 -0.001670 -0.001143 6.33426 12.55149 1.73447 -0.001932 0.000631 -0.003149 7.82328 1.44049 5.01073 0.000369 -0.006197 -0.001975 9.25241 13.00221 5.74085 0.000081 0.001728 -0.001414 3.98599 2.73090 3.03771 0.001603 0.001680 0.004210 2.80882 3.46775 0.95973 0.000307 0.001477 0.004185 5.83929 1.52760 12.05099 -0.001419 -0.001790 0.004163 7.03610 0.86448 0.62332 -0.001535 -0.003947 0.001254 11.20773 6.61791 10.34276 -0.002334 -0.005582 -0.004861 3.72184 2.86898 12.19852 0.000416 -0.005060 0.009190 ----------------------------------------------------------------------------------- total drift: -0.013906 -0.051538 0.014498 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4506256485 eV energy without entropy= -1428.4986157889 energy(sigma->0) = -1428.46662236 d Force = 0.2180631E-03[ 0.174E-03, 0.262E-03] d Energy = 0.2205500E-03-0.249E-05 d Force = 0.3728772E+00[ 0.373E+00, 0.373E+00] d Ewald = 0.3728777E+00-0.475E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000221 1 .order -0.000218 -0.000262 -0.000174 (g-gl).g = 0.104E-02 g.g = 0.190E-02 gl.gl = 0.328E-02 g(Force) = 0.190E-02 g(Stress)= 0.000E+00 ortho =-0.791E-04 gamma = 0.31855 trial = 0.13974 opt step = 0.41384 (harmonic = 0.41384) maximal distance =0.00071666 next E = -1428.450794 (d E = -0.00039) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.9830126E-04 (-0.3240986E-02) number of electron 692.0000088 magnetization augmentation part 29.5146856 magnetization free energy = -0.142845072580E+04 energy without entropy= -0.142849873700E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 2) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.5210424E-04 (-0.7521647E-04) number of electron 692.0000088 magnetization augmentation part 29.5146713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9961 0.9961 free energy = -0.142845077790E+04 energy without entropy= -0.142849880313E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 3) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.7103037E-05 (-0.2809358E-05) number of electron 692.0000088 magnetization augmentation part 29.5146713 magnetization free energy = -0.142845077080E+04 energy without entropy= -0.142849881825E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1066 2 -55.1900 3 -55.2083 4 -57.1243 5 -55.0498 6 -55.2575 7 -55.2733 8 -55.1584 9 -57.1980 10 -57.2196 11 -55.3166 12 -54.3958 13 -54.2782 14 -55.8310 15 -54.3342 16 -54.4487 17 -55.6429 18 -54.2200 19 -54.3205 20 -55.3624 21 -54.3768 22 -54.2116 23 -57.3801 24 -55.4909 25 -55.4858 26 -57.4241 27 -55.3880 28 -55.4954 29 -55.4615 30 -55.3090 31 -57.3599 32 -57.4066 33 -55.2765 34 -54.0770 35 -54.0308 36 -55.3916 37 -53.8423 38 -54.1028 39 -55.5339 40 -54.1012 41 -54.2688 42 -55.2161 43 -54.2275 44 -54.0869 45 -57.2675 46 -55.2951 47 -55.3726 48 -57.2567 49 -55.2389 50 -55.4454 51 -55.2170 52 -55.1618 53 -56.9056 54 -57.4586 55 -55.3322 56 -54.1639 57 -54.2508 58 -55.6576 59 -54.1365 60 -54.2310 61 -55.9340 62 -54.3362 63 -54.5133 64 -55.3597 65 -54.6246 66 -54.4684 67 -57.1734 68 -55.3514 69 -55.3518 70 -57.2390 71 -55.1959 72 -55.2971 73 -55.3417 74 -55.2733 75 -57.2833 76 -57.1316 77 -55.2689 78 -54.1324 79 -54.1857 80 -55.7124 81 -54.0975 82 -54.1504 83 -56.4215 84 -54.9920 85 -54.9852 86 -56.0046 87 -55.1514 88 -54.5923 89 -57.8322 90 -55.5625 91 -55.5691 92 -57.6803 93 -55.3758 94 -55.4060 95 -55.3855 96 -55.3654 97 -57.3118 98 -57.2557 99 -55.4061 100 -54.5016 101 -54.3873 102 -55.8202 103 -54.2706 104 -54.4794 105 -55.4159 106 -53.7431 107 -53.8085 108 -53.6048 109 -53.9332 110 -54.0022 111 -70.2309 112 -70.5745 113 -70.8627 114 -70.8270 115 -70.6444 116 -70.5278 117 -70.5480 118 -70.6521 119 -71.1451 120 -70.7591 121 -77.2267 122 -75.8009 123 -75.7709 124 -75.9010 125 -75.9578 126 -76.8205 127 -76.0547 128 -76.1459 129 -76.1041 130 -76.1138 131 -77.2567 132 -76.0478 133 -75.8926 134 -75.4902 135 -75.7270 136 -77.1608 137 -75.8045 138 -75.9748 139 -75.9718 140 -75.8398 141 -77.0861 142 -76.6584 143 -76.4060 144 -76.0279 145 -75.9468 146 -37.9123 147 -38.0678 148 -37.5835 149 -37.5964 150 -37.7161 151 -37.7257 152 -37.4436 153 -37.4730 154 -37.7180 155 -37.6159 156 -38.3662 157 -38.1670 158 -37.2386 159 -37.3712 160 -36.9198 161 -37.2417 162 -37.2911 163 -37.3839 164 -37.5357 165 -37.3982 166 -38.2464 167 -38.0761 168 -37.1975 169 -37.6749 170 -37.3667 171 -37.3922 172 -37.5733 173 -37.6803 174 -37.9902 175 -37.8212 176 -38.1455 177 -38.2298 178 -37.2346 179 -37.6463 180 -37.3330 181 -37.1620 182 -37.8352 183 -38.0707 184 -38.1583 185 -37.7132 186 -38.2922 187 -38.3272 188 -37.6643 189 -37.7019 190 -37.5567 191 -37.7766 192 -36.8362 193 -37.0045 194 -37.2880 195 -37.5387 196 -39.8153 197 -36.7712 E-fermi : -0.3443 XC(G=0): -7.3943 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9508 2.00000 2 -22.6438 2.00000 3 -22.6238 2.00000 4 -22.5832 2.00000 5 -22.5780 2.00000 6 -22.5356 2.00000 7 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7.71846 0.006371 -0.001075 0.005363 3.59184 1.72805 8.50654 0.004671 -0.003753 0.002088 2.56083 13.15077 7.50803 0.002824 0.000040 0.001343 5.35203 6.19705 9.66781 0.004550 0.010905 -0.001638 8.88791 3.30625 11.89181 -0.009380 -0.001155 0.000216 10.23582 7.71433 0.78489 0.001689 -0.002140 0.010294 11.98318 9.44840 0.84824 0.003159 0.001899 0.007911 10.11261 11.47726 11.01599 0.005761 -0.000551 -0.000024 8.37268 9.73354 10.91796 0.000267 0.000944 -0.006656 1.27107 11.84895 0.10235 0.003536 -0.000752 0.000149 1.82996 12.53604 2.42440 0.005770 -0.001176 0.003093 11.02710 13.06972 3.24176 0.000564 0.000786 0.004218 10.47131 12.28544 0.96689 0.002661 -0.001271 0.003166 1.47863 1.84189 7.60330 0.006178 -0.002616 0.003262 10.85988 12.22878 7.69961 0.003669 0.000131 -0.003835 9.74333 1.10590 11.94596 0.005110 0.001383 -0.000411 9.10952 1.88051 0.72208 -0.000216 0.001838 -0.003438 13.23696 2.66845 1.63741 -0.002715 0.003086 -0.003991 0.49414 1.84592 12.87574 -0.008891 0.002175 0.002426 8.92832 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-0.002882 -0.000837 9.25247 13.00232 5.74091 0.003057 0.002730 0.003239 3.98622 2.73114 3.03776 -0.001590 0.003876 0.011195 2.80880 3.46787 0.95991 0.001386 0.000800 0.003249 5.83913 1.52738 12.05102 -0.003990 -0.000264 0.007375 7.03592 0.86448 0.62332 0.009650 -0.010734 -0.000861 11.20776 6.61767 10.34278 -0.001802 -0.006145 -0.003741 3.72172 2.86876 12.19885 -0.003885 -0.002616 0.000580 ----------------------------------------------------------------------------------- total drift: -0.009437 -0.045860 0.018633 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4507707990 eV energy without entropy= -1428.4988182478 energy(sigma->0) = -1428.46678662 d Force = 0.1529457E-03[-0.350E-04, 0.341E-03] d Energy = 0.1451504E-03 0.780E-05 d Force = 0.7305935E+00[ 0.730E+00, 0.731E+00] d Ewald = 0.7305934E+00 0.102E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1392750E-03 (-0.1202172E-02) number of electron 692.0000089 magnetization augmentation part 29.5144910 magnetization free energy = -0.142845091718E+04 energy without entropy= -0.142849899666E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.1920764E-04 (-0.2733437E-04) number of electron 692.0000089 magnetization augmentation part 29.5145820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0660 1.0660 free energy = -0.142845093638E+04 energy without entropy= -0.142849904082E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 3) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.2530956E-05 (-0.9780912E-06) number of electron 692.0000089 magnetization augmentation part 29.5145820 magnetization free energy = -0.142845093385E+04 energy without entropy= -0.142849905560E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1059 2 -55.1900 3 -55.2082 4 -57.1244 5 -55.0495 6 -55.2575 7 -55.2732 8 -55.1580 9 -57.1982 10 -57.2201 11 -55.3162 12 -54.3955 13 -54.2780 14 -55.8305 15 -54.3338 16 -54.4482 17 -55.6425 18 -54.2197 19 -54.3203 20 -55.3622 21 -54.3764 22 -54.2112 23 -57.3803 24 -55.4908 25 -55.4858 26 -57.4238 27 -55.3882 28 -55.4956 29 -55.4616 30 -55.3092 31 -57.3602 32 -57.4063 33 -55.2772 34 -54.0777 35 -54.0312 36 -55.3923 37 -53.8427 38 -54.1032 39 -55.5341 40 -54.1011 41 -54.2686 42 -55.2161 43 -54.2276 44 -54.0868 45 -57.2677 46 -55.2955 47 -55.3730 48 -57.2567 49 -55.2394 50 -55.4457 51 -55.2175 52 -55.1623 53 -56.9064 54 -57.4585 55 -55.3325 56 -54.1642 57 -54.2511 58 -55.6580 59 -54.1369 60 -54.2313 61 -55.9346 62 -54.3366 63 -54.5136 64 -55.3600 65 -54.6248 66 -54.4686 67 -57.1734 68 -55.3514 69 -55.3517 70 -57.2386 71 -55.1960 72 -55.2968 73 -55.3416 74 -55.2734 75 -57.2825 76 -57.1314 77 -55.2680 78 -54.1320 79 -54.1852 80 -55.7119 81 -54.0967 82 -54.1497 83 -56.4222 84 -54.9909 85 -54.9849 86 -56.0043 87 -55.1501 88 -54.5913 89 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167 -38.0774 168 -37.1982 169 -37.6745 170 -37.3661 171 -37.3933 172 -37.5725 173 -37.6794 174 -37.9913 175 -37.8222 176 -38.1451 177 -38.2291 178 -37.2330 179 -37.6442 180 -37.3329 181 -37.1611 182 -37.8329 183 -38.0716 184 -38.1562 185 -37.7128 186 -38.2928 187 -38.3267 188 -37.6641 189 -37.7012 190 -37.5571 191 -37.7754 192 -36.8355 193 -37.0044 194 -37.2888 195 -37.5381 196 -39.8136 197 -36.7714 E-fermi : -0.3444 XC(G=0): -7.3943 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9507 2.00000 2 -22.6447 2.00000 3 -22.6235 2.00000 4 -22.5830 2.00000 5 -22.5792 2.00000 6 -22.5348 2.00000 7 -22.5150 2.00000 8 -22.4943 2.00000 9 -22.4244 2.00000 10 -22.3972 2.00000 11 -22.3544 2.00000 12 -22.3512 2.00000 13 -22.3089 2.00000 14 -22.2422 2.00000 15 -22.1814 2.00000 16 -22.0585 2.00000 17 -22.0440 2.00000 18 -21.9384 2.00000 19 -21.8822 2.00000 20 -21.8501 2.00000 21 -21.8379 2.00000 22 -21.8122 2.00000 23 -21.7561 2.00000 24 -21.6963 2.00000 25 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----------------------------------------------------------------------------------- total drift: -0.013055 -0.046487 0.021166 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4509338537 eV energy without entropy= -1428.4990556006 energy(sigma->0) = -1428.46697444 d Force = 0.1657007E-03[ 0.119E-03, 0.212E-03] d Energy = 0.1630547E-03 0.265E-05 d Force = 0.4152466E+00[ 0.415E+00, 0.415E+00] d Ewald = 0.4152467E+00-0.486E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000163 1 .order -0.000166 -0.000212 -0.000119 (g-gl).g = 0.139E-02 g.g = 0.118E-02 gl.gl = 0.190E-02 g(Force) = 0.118E-02 g(Stress)= 0.000E+00 ortho =-0.128E-03 gamma = 0.72905 trial = 0.19456 opt step = 0.44232 (harmonic = 0.44232) maximal distance =0.00071841 next E = -1428.451012 (d E = -0.00024) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3950816E-04 (-0.1948943E-02) number of electron 692.0000089 magnetization augmentation part 29.5144106 magnetization free energy = -0.142845097589E+04 energy without entropy= -0.142849915324E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.3222225E-04 (-0.4438226E-04) number of electron 692.0000089 magnetization augmentation part 29.5145056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0317 1.0317 free energy = -0.142845100812E+04 energy without entropy= -0.142849920457E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.3982212E-05 (-0.1465692E-05) number of electron 692.0000089 magnetization augmentation part 29.5145056 magnetization free energy = -0.142845100413E+04 energy without entropy= -0.142849922693E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1052 2 -55.1900 3 -55.2081 4 -57.1243 5 -55.0492 6 -55.2573 7 -55.2729 8 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9583.47045 6509.77610 -311.01509 1140.15004 216.04760 E(xc) -2773.00448 -2774.66685 -2772.27682 1.08311 5.74035 4.87077 Local -10641.16137-18322.49869-12241.06629 512.01597 -3305.50849 -1260.92324 n-local -1259.77930 -1259.03510 -1258.52651 -8.27184 0.01328 -5.07737 augment 137.03822 139.33383 140.78963 -0.39868 2.32834 0.20847 Kinetic 11614.54437 11705.99881 11661.84523 -19.72829 -79.58041 -75.56757 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.8962677 -14.4439693 -17.3360950 1.4136314 -1.4241576 4.2147892 in kB -12.4477039 -9.5148024 -11.4199577 0.9312138 -0.9381478 2.7764450 external PRESSURE = -11.1274880 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 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-.177E+02 0.173E+02 -.122E+02 0.195E+02 -.221E+02 0.292E+01 -.180E+01 0.486E+01 -.243E-04 0.352E-03 -.303E-03 ----------------------------------------------------------------------------------------------- 0.920E+01 0.540E+01 0.601E+02 -.892E-12 -.224E-12 0.696E-12 -.925E+01 -.546E+01 -.601E+02 0.288E-01 0.157E-01 0.248E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.52831 5.97890 11.87323 -0.005579 -0.010668 0.004732 0.29073 6.67715 12.47172 -0.002961 0.003339 -0.000105 0.37944 7.95056 11.89123 -0.000651 -0.003774 0.002395 12.70396 8.06573 10.85962 -0.007063 -0.011701 0.001270 1.30344 8.89387 12.32522 0.006536 -0.002474 0.005966 2.11495 8.47961 13.37467 0.007404 -0.002784 0.006227 2.03765 7.19798 0.46828 0.006936 0.006044 0.006327 1.12994 6.24495 0.02232 0.004068 0.003896 0.007100 2.88413 7.17067 1.68858 -0.005941 -0.003259 -0.004176 3.01118 9.31030 0.74360 -0.006868 -0.008410 -0.005496 3.64079 9.06988 3.11576 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10.45783 5.65581 9.00174 -0.000182 -0.001817 0.002240 12.97931 4.88613 5.20220 -0.007903 0.002264 0.003150 8.74589 10.88835 6.94300 -0.000023 -0.006164 -0.002801 10.19627 9.69135 2.71965 -0.001125 0.000628 -0.006117 1.34609 9.90066 11.91590 -0.000053 -0.000507 -0.002772 1.03354 5.25960 0.47839 -0.002415 -0.003758 0.009539 5.21355 10.36355 2.42136 -0.001250 -0.001686 0.001745 5.36598 11.62574 4.55463 0.000347 -0.001243 0.001183 2.18725 9.21809 6.19060 -0.004700 0.003844 0.007809 2.04777 7.94471 4.05994 -0.004702 0.002014 0.001001 6.47540 11.56472 6.71155 0.002216 -0.003044 0.000137 7.50004 0.08480 7.71882 -0.003978 -0.000826 0.004475 3.59207 1.72797 8.50683 -0.000351 0.001486 0.004471 2.56110 13.15091 7.50828 -0.002920 -0.001354 0.001286 5.35246 6.19771 9.66750 0.007088 0.005877 -0.000937 8.88750 3.30615 11.89237 -0.005732 -0.002674 0.002870 10.23574 7.71464 0.78522 0.001436 0.001966 0.006079 11.98316 9.44867 0.84849 0.000580 0.002606 0.004099 10.11322 11.47715 11.01581 0.005062 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9.93405 0.005113 -0.000602 0.000436 3.58603 0.32170 11.54240 -0.002222 -0.007303 -0.002434 4.74331 11.66453 11.04570 -0.001109 -0.002161 -0.003724 13.17232 3.36858 11.21686 0.003485 -0.000552 -0.003501 11.44500 3.42961 9.42837 -0.003760 -0.000375 0.003608 1.17118 4.98891 6.90375 0.004073 -0.000602 -0.009965 2.91255 4.39755 8.55910 -0.013133 -0.008831 -0.005758 11.76748 7.28163 3.71599 -0.005171 -0.000009 -0.009887 9.69185 8.42412 8.22006 -0.002929 -0.004445 -0.000648 7.75349 10.65243 2.45615 -0.000170 -0.000297 -0.000182 6.33416 12.55165 1.73466 0.001020 0.002066 0.001525 7.82326 1.44046 5.01076 -0.000168 0.002174 0.002312 9.25260 13.00251 5.74105 0.000194 0.002813 0.000054 3.98646 2.73150 3.03807 0.000434 0.003076 0.007703 2.80881 3.46803 0.96020 0.001652 0.000790 0.002218 5.83885 1.52712 12.05122 -0.003299 -0.001075 0.002605 7.03591 0.86424 0.62330 0.007144 -0.009013 -0.001279 11.20776 6.61725 10.34273 0.004630 -0.005131 0.002297 3.72150 2.86844 12.19925 -0.005621 -0.001584 -0.002721 ----------------------------------------------------------------------------------- total drift: -0.016323 -0.046476 0.017371 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4510041328 eV energy without entropy= -1428.4992269340 energy(sigma->0) = -1428.46707840 d Force = 0.7459893E-04[-0.232E-05, 0.152E-03] d Energy = 0.7027916E-04 0.432E-05 d Force = 0.5284487E+00[ 0.528E+00, 0.529E+00] d Ewald = 0.5284493E+00-0.589E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1659325E-03 (-0.1660015E-02) number of electron 692.0000089 magnetization augmentation part 29.5141448 magnetization free energy = -0.142845117405E+04 energy without entropy= -0.142849938763E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.2571735E-04 (-0.3656755E-04) number of electron 692.0000089 magnetization augmentation part 29.5141429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9789 0.9789 free energy = -0.142845119976E+04 energy without entropy= -0.142849942949E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 3) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.3041830E-05 (-0.1283739E-05) number of electron 692.0000089 magnetization augmentation part 29.5141429 magnetization free energy = -0.142845119672E+04 energy without entropy= -0.142849942209E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1054 2 -55.1899 3 -55.2081 4 -57.1239 5 -55.0493 6 -55.2574 7 -55.2728 8 -55.1578 9 -57.1981 10 -57.2205 11 -55.3159 12 -54.3953 13 -54.2779 14 -55.8298 15 -54.3335 16 -54.4477 17 -55.6418 18 -54.2193 19 -54.3202 20 -55.3618 21 -54.3760 22 -54.2106 23 -57.3806 24 -55.4909 25 -55.4859 26 -57.4231 27 -55.3884 28 -55.4959 29 -55.4621 30 -55.3096 31 -57.3604 32 -57.4061 33 -55.2773 34 -54.0780 35 -54.0312 36 -55.3926 37 -53.8428 38 -54.1034 39 -55.5350 40 -54.1019 41 -54.2694 42 -55.2169 43 -54.2285 44 -54.0876 45 -57.2681 46 -55.2952 47 -55.3728 48 -57.2564 49 -55.2393 50 -55.4455 51 -55.2173 52 -55.1623 53 -56.9072 54 -57.4584 55 -55.3337 56 -54.1651 57 -54.2522 58 -55.6590 59 -54.1381 60 -54.2325 61 -55.9349 62 -54.3369 63 -54.5140 64 -55.3599 65 -54.6248 66 -54.4685 67 -57.1737 68 -55.3512 69 -55.3516 70 -57.2379 71 -55.1959 72 -55.2963 73 -55.3414 74 -55.2733 75 -57.2819 76 -57.1304 77 -55.2669 78 -54.1316 79 -54.1846 80 -55.7113 81 -54.0957 82 -54.1489 83 -56.4214 84 -54.9902 85 -54.9847 86 -56.0042 87 -55.1490 88 -54.5900 89 -57.8334 90 -55.5630 91 -55.5692 92 -57.6798 93 -55.3759 94 -55.4055 95 -55.3856 96 -55.3657 97 -57.3115 98 -57.2560 99 -55.4062 100 -54.5020 101 -54.3873 102 -55.8198 103 -54.2703 104 -54.4796 105 -55.4160 106 -53.7441 107 -53.8089 108 -53.6053 109 -53.9334 110 -54.0033 111 -70.2297 112 -70.5755 113 -70.8615 114 -70.8268 115 -70.6447 116 -70.5298 117 -70.5480 118 -70.6498 119 -71.1472 120 -70.7602 121 -77.2248 122 -75.7995 123 -75.7705 124 -75.9006 125 -75.9590 126 -76.8222 127 -76.0554 128 -76.1449 129 -76.1046 130 -76.1124 131 -77.2584 132 -76.0479 133 -75.8928 134 -75.4910 135 -75.7302 136 -77.1617 137 -75.8046 138 -75.9733 139 -75.9704 140 -75.8395 141 -77.0851 142 -76.6598 143 -76.4045 144 -76.0271 145 -75.9472 146 -37.9098 147 -38.0674 148 -37.5793 149 -37.5889 150 -37.7160 151 -37.7272 152 -37.4406 153 -37.4697 154 -37.7200 155 -37.6152 156 -38.3649 157 -38.1699 158 -37.2362 159 -37.3685 160 -36.9219 161 -37.2405 162 -37.2896 163 -37.3821 164 -37.5346 165 -37.3990 166 -38.2454 167 -38.0773 168 -37.2006 169 -37.6757 170 -37.3680 171 -37.3972 172 -37.5715 173 -37.6762 174 -37.9915 175 -37.8242 176 -38.1434 177 -38.2291 178 -37.2302 179 -37.6417 180 -37.3336 181 -37.1600 182 -37.8297 183 -38.0705 184 -38.1520 185 -37.7152 186 -38.2919 187 -38.3256 188 -37.6630 189 -37.7009 190 -37.5582 191 -37.7742 192 -36.8326 193 -37.0054 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.52823 5.97874 11.87340 -0.003262 -0.003422 0.003041 0.29067 6.67706 12.47188 -0.002283 0.002405 0.000704 0.37945 7.95046 11.89132 -0.002314 -0.005364 0.001882 12.70392 8.06554 10.85968 -0.007223 -0.005665 -0.002302 1.30348 8.89373 12.32527 0.007283 0.000343 0.004830 2.11505 8.47945 13.37471 0.006464 -0.000383 0.005586 2.03770 7.19790 0.46845 0.005131 0.005835 0.004197 1.12989 6.24494 0.02253 0.004161 0.001943 0.007959 2.88411 7.17071 1.68874 -0.005836 -0.006062 -0.003181 3.01120 9.31020 0.74362 -0.004174 -0.002626 -0.005649 3.64065 9.06995 3.11590 0.002791 0.004568 0.001094 4.57449 10.09407 3.25954 0.003400 0.002717 -0.001227 4.65633 10.80619 4.45732 0.006133 0.004683 -0.002401 3.79931 10.47252 5.50415 0.004794 0.008069 -0.002729 2.86818 9.43501 5.36741 0.003715 0.010291 0.002909 2.78911 8.73461 4.17783 -0.002916 0.004117 0.003242 4.44464 12.27093 7.02650 0.001829 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-0.003683 4.00032 6.77202 7.18195 -0.001277 -0.001828 -0.004985 3.13862 8.49285 8.95179 -0.003648 0.003064 -0.000109 5.09803 9.75151 9.04613 -0.004016 0.004188 0.001555 3.04314 10.78350 10.02426 -0.008718 -0.002559 -0.001687 1.68079 10.94397 9.74901 0.000245 -0.003795 -0.001623 1.01752 12.11736 10.09686 -0.005626 -0.009781 -0.002778 1.72675 13.19384 10.63649 0.002691 -0.010046 -0.000257 3.05437 12.99125 11.02785 -0.004296 -0.003914 0.002478 3.70551 11.78971 10.74902 0.000032 -0.004531 -0.001786 1.49613 3.64930 10.04538 -0.012145 -0.004701 -0.014075 0.09655 3.07106 10.20534 -0.000683 -0.003043 0.005200 12.50104 3.59441 9.22000 0.003615 0.004482 -0.007730 12.89710 4.29699 8.13342 -0.010966 -0.004726 0.010304 0.90168 4.51871 7.84947 -0.000345 0.003431 -0.015427 1.86034 4.18177 8.74144 0.007185 -0.006297 0.007194 11.01211 5.86103 7.92331 -0.000820 0.002549 -0.000395 10.81251 6.99008 7.01104 -0.003022 0.000333 -0.000196 11.45467 6.70307 5.79753 -0.005801 0.001026 0.001099 12.23316 5.45264 5.98141 0.000744 0.001662 -0.004189 11.33438 7.53183 4.68478 -0.002731 -0.004020 0.002095 10.58169 8.68123 4.90295 -0.001065 0.001143 0.002834 10.06284 9.01454 6.15614 0.001793 -0.004180 0.001327 10.13759 8.17667 7.25629 -0.001912 -0.000232 -0.000300 9.29327 10.26695 6.03513 -0.001543 0.000137 -0.000831 10.05240 9.66913 3.92694 -0.001455 0.002239 -0.001257 8.57312 11.70106 4.15435 0.000828 -0.003518 -0.000434 7.77874 11.59121 3.00903 0.002558 0.000145 0.002412 6.98911 12.66503 2.59724 0.000763 -0.005380 -0.002326 6.99716 0.38169 3.34333 0.000918 0.002498 -0.000355 7.83446 0.50385 4.45755 -0.000599 -0.000719 0.000142 8.62327 12.91133 4.85818 0.005936 -0.004741 0.005325 5.55439 1.74137 1.94437 0.000286 0.000414 0.006914 4.36945 2.47495 2.04944 0.004048 0.000265 0.004355 3.72490 2.88030 0.88351 0.001932 -0.000356 0.009322 4.24295 2.54834 13.09902 -0.000967 -0.001055 0.000153 5.42490 1.81263 13.01845 -0.002320 -0.001709 0.004633 6.10076 1.41658 0.70084 0.003324 -0.004114 0.000939 11.99037 6.86988 10.95490 -0.003796 0.005467 -0.002006 3.38568 8.48895 1.84296 -0.001982 -0.000741 -0.002711 6.16923 2.15048 8.83806 0.002746 -0.006746 0.003344 8.35574 7.45274 12.36753 0.003997 0.006577 0.001304 13.33655 13.01708 4.39136 0.001487 -0.005678 -0.000024 12.21604 1.05606 10.89658 -0.003266 -0.005279 -0.008933 6.66756 5.63094 4.88334 -0.002125 -0.000178 -0.002733 3.74357 9.65786 9.48937 -0.002931 0.001554 0.003701 11.97546 5.02108 7.32726 -0.001030 0.003597 -0.004416 9.26453 10.58034 4.67280 -0.001738 0.007032 0.002273 3.76158 11.09825 6.72538 -0.008162 -0.001500 0.005238 12.10158 4.85775 12.12017 -0.000890 -0.004378 0.001359 12.46082 8.97080 10.07418 0.001389 -0.005531 -0.001749 3.07937 6.24342 2.45947 -0.001153 0.002272 0.005667 3.32519 10.48094 0.59759 -0.000045 -0.004050 0.002476 12.21278 11.48318 12.63287 0.005864 -0.002206 -0.013804 7.70930 1.04365 10.22481 -0.001783 0.002252 0.005954 4.79839 3.82753 7.95485 0.001573 0.000463 -0.000396 9.70442 5.75861 13.30620 -0.000381 0.005273 0.000318 6.44818 8.42739 11.38723 0.004123 0.003153 -0.003846 10.88778 2.76758 2.61438 -0.001099 0.000467 0.014455 11.90152 11.28149 5.04550 0.000525 0.003679 -0.001991 1.51802 1.27441 4.57821 0.005463 0.003618 -0.001538 10.28201 13.31955 10.30158 0.000206 0.001502 -0.001860 2.26082 3.73230 11.01272 0.009893 -0.000342 0.003662 1.23449 1.01536 10.83398 -0.005246 0.012973 0.003151 4.65458 4.43372 5.10667 -0.002178 -0.003893 -0.002338 8.12931 7.44320 4.85277 -0.005286 -0.003761 0.002035 2.00143 8.09157 9.17086 -0.000431 0.000395 -0.002282 5.91146 10.59269 9.38058 0.003754 0.002326 0.000704 6.17690 1.45822 3.14735 -0.001116 0.005853 -0.002661 10.45792 5.65575 9.00187 -0.000226 -0.001446 0.001488 12.97912 4.88609 5.20218 -0.003748 -0.000692 -0.000267 8.74585 10.88823 6.94305 -0.001457 -0.004314 -0.001297 10.19622 9.69143 2.71960 -0.002319 0.001603 -0.002225 1.34611 9.90057 11.91581 0.000207 -0.003507 -0.001143 1.03350 5.25958 0.47873 -0.002616 -0.002310 0.008683 5.21358 10.36351 2.42133 -0.003686 -0.003265 0.004286 5.36620 11.62580 4.55466 -0.004830 -0.007125 0.000381 2.18716 9.21829 6.19073 -0.002918 0.004510 0.005457 2.04763 7.94495 4.06000 -0.005955 0.000856 0.001180 6.47550 11.56464 6.71164 -0.001705 0.001703 0.002188 7.50012 0.08471 7.71902 -0.005091 -0.000311 0.004545 3.59216 1.72796 8.50700 -0.001021 0.002475 0.004922 2.56118 13.15095 7.50840 -0.000131 -0.001167 0.001345 5.35272 6.19806 9.66737 0.007648 0.003993 -0.000996 8.88727 3.30608 11.89264 -0.003648 -0.003120 0.004608 10.23572 7.71480 0.78543 0.000374 0.005996 0.001503 11.98316 9.44881 0.84865 -0.004060 0.002419 -0.000645 10.11353 11.47718 11.01566 0.005102 0.003367 -0.003723 8.37328 9.73368 10.91740 0.003704 0.001890 -0.004543 1.27180 11.84880 0.10210 -0.000304 0.000428 0.002353 1.83051 12.53591 2.42424 0.001153 -0.001441 0.001002 11.02737 13.06983 3.24187 0.006693 -0.001228 -0.001728 10.47141 12.28540 0.96690 0.005041 -0.002133 -0.000435 1.47940 1.84180 7.60350 0.001203 -0.007825 0.001055 10.85995 12.22895 7.69909 0.002102 -0.000517 -0.002299 9.74346 1.10575 11.94581 0.002058 0.000294 -0.003410 9.10929 1.88041 0.72185 0.001879 0.001730 -0.002707 13.23720 2.66878 1.63761 -0.006130 0.001913 -0.003197 0.49422 1.84594 12.87601 -0.000005 0.001785 0.000001 8.92812 4.06367 1.17860 -0.004550 -0.003004 0.006565 7.00913 5.24160 2.21847 0.000002 -0.001157 -0.000183 8.44261 4.14179 6.12033 -0.000570 0.003024 0.004940 10.34895 2.90783 5.07103 -0.000890 -0.001380 0.002201 7.22786 9.09772 7.20671 -0.007148 0.001639 0.002889 3.10259 6.15797 7.16819 0.003479 -0.001868 -0.004465 1.10243 10.14446 9.29273 0.002299 0.003643 -0.000229 13.35203 12.14616 9.93398 0.006811 0.000095 0.000877 3.58598 0.32153 11.54238 -0.001362 -0.004484 -0.000687 4.74330 11.66445 11.04563 -0.001234 -0.001622 -0.003321 13.17243 3.36863 11.21696 0.003598 -0.000301 -0.005443 11.44496 3.42961 9.42855 -0.000277 0.001143 0.001336 1.17128 4.98879 6.90340 0.001328 -0.003176 -0.004864 2.91232 4.39723 8.55880 -0.001274 -0.006318 -0.008110 11.76727 7.28166 3.71576 -0.006611 0.000604 -0.006049 9.69173 8.42396 8.22016 -0.002071 -0.003987 -0.003304 7.75350 10.65244 2.45619 0.000212 0.002047 0.001883 6.33414 12.55171 1.73471 0.000991 0.001713 0.001482 7.82326 1.44046 5.01080 0.000116 0.002522 0.002920 9.25266 13.00262 5.74110 -0.001007 0.002256 -0.001464 3.98657 2.73169 3.03829 0.004281 0.000820 0.000069 2.80883 3.46810 0.96035 0.001344 0.001034 0.002647 5.83869 1.52700 12.05134 -0.002063 -0.002108 -0.001001 7.03599 0.86404 0.62328 -0.000392 -0.004308 -0.000474 11.20781 6.61702 10.34273 0.006002 -0.003740 0.003328 3.72134 2.86828 12.19938 -0.004590 -0.002216 -0.000534 ----------------------------------------------------------------------------------- total drift: -0.013124 -0.046210 0.014153 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4511967231 eV energy without entropy= -1428.4994220859 energy(sigma->0) = -1428.46727184 d Force = 0.1948308E-03[ 0.123E-03, 0.266E-03] d Energy = 0.1925902E-03 0.224E-05 d Force = 0.5510929E+00[ 0.551E+00, 0.551E+00] d Ewald = 0.5510927E+00 0.217E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000193 1 .order -0.000195 -0.000266 -0.000123 (g-gl).g = 0.900E-03 g.g = 0.110E-02 gl.gl = 0.118E-02 g(Force) = 0.110E-02 g(Stress)= 0.000E+00 ortho =-0.938E-05 gamma = 0.75997 trial = 0.24411 opt step = 0.45460 (harmonic = 0.45460) maximal distance =0.00072215 next E = -1428.451252 (d E = -0.00025) -------------------------------------------------------------------------------------------------------- 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 1.507 0.037 2.244 3 0.700 1.498 0.037 2.235 4 0.696 1.442 0.092 2.230 5 0.699 1.491 0.033 2.223 6 0.699 1.507 0.038 2.244 7 0.699 1.506 0.037 2.243 8 0.696 1.490 0.033 2.219 9 0.698 1.443 0.091 2.231 10 0.698 1.441 0.090 2.230 11 0.682 1.490 0.047 2.219 12 0.696 1.494 0.033 2.223 13 0.692 1.510 0.032 2.234 14 0.689 1.455 0.056 2.200 15 0.695 1.510 0.032 2.238 16 0.696 1.499 0.033 2.229 17 0.688 1.459 0.055 2.202 18 0.696 1.504 0.032 2.232 19 0.695 1.494 0.032 2.222 20 0.683 1.489 0.046 2.218 21 0.697 1.502 0.033 2.232 22 0.699 1.513 0.033 2.246 23 0.698 1.445 0.091 2.233 24 0.700 1.506 0.038 2.243 25 0.700 1.511 0.038 2.249 26 0.698 1.452 0.092 2.241 27 0.696 1.492 0.033 2.221 28 0.700 1.508 0.038 2.246 29 0.701 1.511 0.038 2.250 30 0.697 1.491 0.033 2.221 31 0.698 1.448 0.091 2.237 32 0.696 1.443 0.090 2.230 33 0.683 1.480 0.046 2.208 34 0.697 1.502 0.033 2.232 35 0.697 1.509 0.033 2.239 36 0.689 1.453 0.054 2.196 37 0.698 1.507 0.032 2.237 38 0.694 1.496 0.032 2.223 39 0.689 1.450 0.055 2.195 40 0.694 1.499 0.031 2.224 41 0.694 1.488 0.032 2.215 42 0.682 1.485 0.046 2.213 43 0.699 1.501 0.033 2.233 44 0.698 1.512 0.033 2.243 45 0.700 1.455 0.092 2.247 46 0.701 1.520 0.039 2.260 47 0.698 1.498 0.037 2.232 48 0.695 1.434 0.090 2.220 49 0.695 1.491 0.033 2.219 50 0.698 1.494 0.037 2.229 51 0.703 1.519 0.039 2.261 52 0.697 1.496 0.033 2.226 53 0.696 1.459 0.093 2.247 54 0.657 1.365 0.059 2.081 55 0.680 1.472 0.045 2.198 56 0.695 1.496 0.032 2.223 57 0.693 1.506 0.032 2.232 58 0.686 1.452 0.054 2.192 59 0.695 1.501 0.032 2.228 60 0.694 1.494 0.032 2.221 61 0.686 1.447 0.055 2.189 62 0.693 1.505 0.031 2.230 63 0.697 1.488 0.033 2.217 64 0.680 1.483 0.046 2.209 65 0.696 1.492 0.033 2.222 66 0.694 1.504 0.032 2.230 67 0.696 1.432 0.090 2.218 68 0.697 1.493 0.036 2.226 69 0.700 1.508 0.038 2.246 70 0.700 1.452 0.092 2.244 71 0.696 1.494 0.033 2.224 72 0.702 1.511 0.038 2.251 73 0.698 1.506 0.037 2.241 74 0.695 1.484 0.033 2.211 75 0.695 1.437 0.089 2.221 76 0.697 1.443 0.091 2.232 77 0.681 1.478 0.045 2.204 78 0.697 1.502 0.033 2.232 79 0.694 1.510 0.033 2.237 80 0.685 1.445 0.053 2.184 81 0.695 1.501 0.032 2.228 82 0.695 1.490 0.032 2.217 83 0.703 1.435 0.077 2.214 84 0.674 1.494 0.031 2.199 85 0.696 1.478 0.031 2.205 86 0.683 1.484 0.047 2.214 87 0.703 1.481 0.033 2.216 88 0.704 1.503 0.031 2.238 89 0.700 1.444 0.090 2.234 90 0.700 1.518 0.038 2.257 91 0.698 1.505 0.037 2.240 92 0.698 1.436 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 2.240 98 0.699 1.443 0.092 2.233 99 0.682 1.492 0.047 2.221 100 0.695 1.493 0.033 2.221 101 0.692 1.505 0.032 2.229 102 0.687 1.455 0.057 2.199 103 0.698 1.510 0.032 2.240 104 0.696 1.501 0.033 2.230 105 0.688 1.453 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 1.509 0.032 2.234 111 0.973 2.267 0.027 3.267 112 0.967 2.229 0.032 3.228 113 0.967 2.236 0.032 3.234 114 0.965 2.226 0.031 3.222 115 0.966 2.232 0.032 3.230 116 0.961 2.218 0.030 3.209 117 0.965 2.233 0.032 3.229 118 0.964 2.219 0.031 3.213 119 0.966 2.228 0.031 3.225 120 0.966 2.243 0.033 3.242 121 1.244 2.932 0.022 4.197 122 1.277 2.880 0.023 4.181 123 1.276 2.877 0.023 4.176 124 1.279 2.871 0.024 4.174 125 1.278 2.875 0.024 4.177 126 1.248 2.912 0.021 4.181 127 1.282 2.869 0.025 4.175 128 1.278 2.882 0.024 4.184 129 1.280 2.877 0.024 4.181 130 1.279 2.874 0.024 4.177 131 1.245 2.922 0.021 4.189 132 1.276 2.887 0.023 4.186 133 1.280 2.869 0.024 4.174 134 1.277 2.885 0.023 4.185 135 1.278 2.867 0.022 4.167 136 1.251 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 4.179 140 1.281 2.875 0.024 4.180 141 1.247 2.925 0.022 4.195 142 1.274 2.889 0.023 4.185 143 1.281 2.869 0.024 4.174 144 1.276 2.879 0.023 4.178 145 1.280 2.880 0.024 4.184 146 0.162 0.002 0.000 0.165 147 0.162 0.002 0.000 0.164 148 0.165 0.002 0.000 0.167 149 0.164 0.002 0.000 0.166 150 0.164 0.002 0.000 0.167 151 0.165 0.002 0.000 0.167 152 0.164 0.002 0.000 0.166 153 0.164 0.002 0.000 0.166 154 0.166 0.002 0.000 0.168 155 0.165 0.002 0.000 0.167 156 0.163 0.002 0.000 0.165 157 0.161 0.002 0.000 0.164 158 0.165 0.002 0.000 0.167 159 0.165 0.002 0.000 0.167 160 0.161 0.002 0.000 0.164 161 0.163 0.002 0.000 0.166 162 0.163 0.002 0.000 0.165 163 0.163 0.002 0.000 0.166 164 0.165 0.002 0.000 0.168 165 0.164 0.002 0.000 0.166 166 0.163 0.002 0.000 0.165 167 0.161 0.002 0.000 0.163 168 0.162 0.002 0.000 0.165 169 0.165 0.002 0.000 0.167 170 0.163 0.002 0.000 0.166 171 0.164 0.002 0.000 0.166 172 0.164 0.002 0.000 0.166 173 0.164 0.002 0.000 0.166 174 0.165 0.002 0.000 0.167 175 0.164 0.002 0.000 0.166 176 0.162 0.002 0.000 0.164 177 0.164 0.002 0.000 0.166 178 0.163 0.002 0.000 0.166 179 0.167 0.002 0.000 0.169 180 0.163 0.002 0.000 0.166 181 0.164 0.002 0.000 0.166 182 0.159 0.002 0.000 0.161 183 0.163 0.002 0.000 0.166 184 0.164 0.002 0.000 0.166 185 0.162 0.002 0.000 0.164 186 0.162 0.002 0.000 0.164 187 0.162 0.002 0.000 0.164 188 0.164 0.002 0.000 0.166 189 0.164 0.002 0.000 0.166 190 0.164 0.002 0.000 0.167 191 0.165 0.002 0.000 0.168 192 0.162 0.002 0.000 0.164 193 0.165 0.002 0.000 0.168 194 0.166 0.002 0.000 0.169 195 0.165 0.002 0.000 0.168 196 0.152 0.004 0.000 0.157 197 0.164 0.002 0.000 0.166 -------------------------------------------------- tot 126.36 257.80 6.08 390.24 total amount of memory used by VASP MPI-rank0 226426. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25839. kBytes fftplans : 24743. kBytes grid : 63739. kBytes one-center: 605. kBytes wavefun : 81500. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 7693.426 User time (sec): 5824.521 System time (sec): 1868.905 Elapsed time (sec): 7747.307 Maximum memory used (kb): 599908. Average memory used (kb): N/A Minor page faults: 1188274 Major page faults: 0 Voluntary context switches: 129078