vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 19:31:24 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 PREC = Normal ENCUT = 400.000 IBRION = 2 NSW = 100 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.75 0.73 0.32 NPAR = 4 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: MT amorphous(poly(oxydiphenylene_pyrome positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.935 0.445 0.881- 122 1.23 111 1.39 2 1.49 2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.49 3 0.029 0.591 0.882- 5 1.39 2 1.40 4 1.50 4 0.948 0.600 0.806- 123 1.22 111 1.40 3 1.50 5 0.097 0.661 0.915- 146 1.09 6 1.39 3 1.39 6 0.157 0.630 0.993- 5 1.39 7 1.40 10 1.48 7 0.152 0.535 0.034- 8 1.39 6 1.40 9 1.49 8 0.084 0.464 0.001- 147 1.09 7 1.39 2 1.39 9 0.215 0.532 0.124- 124 1.22 112 1.42 7 1.49 10 0.224 0.692 0.055- 125 1.22 112 1.42 6 1.48 11 0.272 0.673 0.231- 12 1.40 16 1.40 112 1.42 12 0.341 0.749 0.241- 148 1.09 13 1.40 11 1.40 13 0.347 0.802 0.330- 149 1.09 12 1.40 14 1.40 14 0.284 0.777 0.408- 121 1.37 13 1.40 15 1.40 15 0.215 0.700 0.398- 150 1.09 16 1.38 14 1.40 16 0.209 0.648 0.310- 151 1.09 15 1.38 11 1.40 17 0.331 0.911 0.521- 121 1.39 22 1.39 18 1.40 18 0.435 0.918 0.523- 152 1.09 19 1.40 17 1.40 19 0.478 0.002 0.566- 153 1.09 18 1.40 20 1.40 20 0.418 0.077 0.605- 19 1.40 21 1.41 113 1.42 21 0.314 0.070 0.599- 154 1.09 22 1.38 20 1.41 22 0.272 0.987 0.557- 155 1.09 21 1.38 17 1.39 23 0.533 0.153 0.731- 127 1.22 113 1.42 24 1.49 24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.49 25 0.471 0.315 0.728- 27 1.39 24 1.40 26 1.48 26 0.420 0.256 0.651- 128 1.23 113 1.41 25 1.48 27 0.455 0.414 0.754- 156 1.09 28 1.39 25 1.39 28 0.520 0.450 0.826- 27 1.39 29 1.40 32 1.49 29 0.593 0.390 0.869- 30 1.39 28 1.40 31 1.48 30 0.606 0.290 0.846- 157 1.09 29 1.39 24 1.39 31 0.656 0.453 0.933- 129 1.22 114 1.42 29 1.48 32 0.534 0.553 0.862- 130 1.22 114 1.42 28 1.49 33 0.688 0.636 0.932- 34 1.40 38 1.40 114 1.43 34 0.762 0.631 0.004- 158 1.08 35 1.39 33 1.40 35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.39 36 0.833 0.782 0.939- 35 1.39 37 1.40 126 1.40 37 0.756 0.790 0.870- 160 1.09 38 1.39 36 1.40 38 0.684 0.716 0.866- 161 1.09 37 1.39 33 1.40 39 0.934 0.889 0.032- 126 1.39 44 1.40 40 1.40 40 0.033 0.899 0.059- 162 1.09 41 1.40 39 1.40 41 0.057 0.928 0.156- 163 1.10 42 1.40 40 1.40 42 0.981 0.950 0.222- 41 1.40 43 1.41 115 1.43 43 0.881 0.948 0.191- 164 1.09 44 1.38 42 1.41 44 0.858 0.917 0.096- 165 1.09 43 1.38 39 1.40 45 0.932 0.914 0.393- 132 1.23 115 1.41 46 1.47 46 0.936 0.967 0.488- 52 1.39 47 1.40 45 1.47 47 0.014 0.036 0.483- 49 1.39 46 1.40 48 1.51 48 0.050 0.040 0.377- 133 1.22 115 1.42 47 1.51 49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.40 50 0.989 0.072 0.652- 51 1.40 49 1.40 54 1.52 51 0.902 0.015 0.651- 52 1.39 50 1.40 53 1.47 52 0.875 0.957 0.570- 167 1.10 46 1.39 51 1.39 53 0.851 0.023 0.747- 134 1.23 116 1.40 51 1.47 54 0.004 0.111 0.757- 136 1.43 116 1.49 50 1.52 84 1.58 55 0.885 0.109 0.907- 60 1.41 56 1.41 116 1.43 56 0.785 0.110 0.937- 168 1.09 57 1.39 55 1.41 57 0.758 0.143 0.031- 169 1.09 56 1.39 58 1.40 58 0.830 0.178 0.097- 131 1.39 57 1.40 59 1.40 59 0.930 0.175 0.069- 170 1.09 60 1.39 58 1.40 60 0.958 0.141 0.976- 171 1.09 59 1.39 55 1.41 61 0.727 0.251 0.227- 131 1.38 62 1.40 66 1.40 62 0.656 0.299 0.168- 172 1.09 63 1.40 61 1.40 63 0.577 0.350 0.212- 173 1.09 64 1.39 62 1.40 64 0.567 0.353 0.315- 63 1.39 65 1.41 117 1.44 65 0.638 0.304 0.374- 174 1.09 66 1.39 64 1.41 66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.40 67 0.402 0.399 0.401- 137 1.22 117 1.43 68 1.51 68 0.381 0.484 0.472- 74 1.40 69 1.40 67 1.51 69 0.464 0.547 0.471- 71 1.39 68 1.40 70 1.48 70 0.534 0.511 0.395- 138 1.23 117 1.40 69 1.48 71 0.475 0.627 0.535- 176 1.09 72 1.39 69 1.39 72 0.395 0.643 0.599- 71 1.39 73 1.40 76 1.48 73 0.309 0.585 0.596- 74 1.40 72 1.40 75 1.49 74 0.300 0.503 0.533- 177 1.09 73 1.40 68 1.40 75 0.235 0.631 0.664- 139 1.23 118 1.42 73 1.49 76 0.381 0.724 0.672- 140 1.22 118 1.43 72 1.48 77 0.227 0.801 0.744- 78 1.41 82 1.41 118 1.43 78 0.126 0.812 0.723- 178 1.09 79 1.39 77 1.41 79 0.076 0.899 0.750- 179 1.09 78 1.39 80 1.40 80 0.129 0.979 0.790- 136 1.40 79 1.40 81 1.41 81 0.227 0.965 0.818- 180 1.09 82 1.40 80 1.41 82 0.276 0.876 0.797- 181 1.09 81 1.40 77 1.41 83 0.111 0.271 0.747- 135 1.24 88 1.46 84 1.53 84 0.007 0.228 0.758- 182 1.10 85 1.50 83 1.53 54 1.58 85 0.933 0.267 0.684- 183 1.09 86 1.35 84 1.50 86 0.963 0.320 0.604- 85 1.35 119 1.43 87 1.46 87 0.067 0.336 0.584- 184 1.09 88 1.36 86 1.46 88 0.138 0.311 0.650- 185 1.09 87 1.36 83 1.46 89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.47 90 0.807 0.519 0.521- 96 1.39 91 1.40 89 1.47 91 0.855 0.498 0.431- 93 1.39 90 1.40 92 1.49 92 0.913 0.406 0.445- 143 1.22 119 1.44 91 1.49 93 0.846 0.560 0.348- 186 1.09 91 1.39 94 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 1.48 96 0.756 0.607 0.539- 187 1.09 95 1.39 90 1.39 97 0.693 0.762 0.448- 144 1.23 120 1.40 95 1.48 98 0.750 0.718 0.291- 145 1.22 120 1.42 94 1.49 99 0.640 0.868 0.308- 100 1.40 104 1.40 120 1.42 100 0.581 0.860 0.223- 188 1.09 101 1.40 99 1.40 101 0.522 0.939 0.192- 189 1.09 100 1.40 102 1.40 102 0.522 0.027 0.248- 141 1.37 103 1.40 101 1.40 103 0.584 0.037 0.330- 190 1.09 104 1.39 102 1.40 104 0.643 0.958 0.360- 191 1.09 103 1.39 99 1.40 105 0.414 0.128 0.144- 141 1.38 110 1.40 106 1.40 106 0.326 0.182 0.152- 192 1.09 107 1.39 105 1.40 107 0.279 0.213 0.066- 193 1.09 106 1.39 108 1.40 108 0.318 0.189 0.972- 197 1.09 107 1.40 109 1.40 109 0.406 0.135 0.966- 194 1.09 110 1.40 108 1.40 110 0.455 0.105 0.052- 195 1.09 109 1.40 105 1.40 111 0.895 0.511 0.813- 196 1.03 1 1.39 4 1.40 112 0.252 0.630 0.136- 9 1.42 11 1.42 10 1.42 113 0.459 0.160 0.656- 26 1.41 20 1.42 23 1.42 114 0.624 0.552 0.918- 31 1.42 32 1.42 33 1.43 115 0.994 0.966 0.326- 45 1.41 48 1.42 42 1.43 116 0.912 0.078 0.809- 53 1.40 55 1.43 54 1.49 117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.44 118 0.280 0.718 0.704- 75 1.42 77 1.43 76 1.43 119 0.894 0.374 0.545- 89 1.41 86 1.43 92 1.44 120 0.691 0.785 0.346- 97 1.40 99 1.42 98 1.42 121 0.281 0.824 0.499- 14 1.37 17 1.39 122 0.904 0.362 0.899- 1 1.23 123 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 1.40 127 0.576 0.078 0.756- 23 1.22 128 0.356 0.284 0.592- 26 1.23 129 0.725 0.426 0.986- 31 1.22 130 0.481 0.625 0.846- 32 1.22 131 0.812 0.206 0.194- 61 1.38 58 1.39 132 0.887 0.838 0.375- 45 1.23 133 0.112 0.094 0.340- 48 1.22 134 0.768 0.988 0.765- 53 1.23 135 0.167 0.276 0.819- 83 1.24 136 0.092 0.075 0.805- 80 1.40 54 1.43 137 0.350 0.329 0.380- 67 1.22 138 0.607 0.553 0.362- 70 1.23 139 0.151 0.601 0.679- 75 1.23 140 0.441 0.787 0.697- 76 1.22 141 0.460 0.107 0.234- 102 1.37 105 1.38 142 0.781 0.421 0.669- 89 1.23 143 0.969 0.364 0.387- 92 1.22 144 0.652 0.808 0.515- 97 1.23 145 0.760 0.719 0.202- 98 1.22 146 0.100 0.736 0.885- 5 1.09 147 0.077 0.391 0.035- 8 1.09 148 0.388 0.769 0.179- 12 1.09 149 0.400 0.863 0.337- 13 1.09 150 0.165 0.684 0.460- 15 1.09 151 0.154 0.589 0.301- 16 1.09 152 0.482 0.859 0.497- 18 1.09 153 0.558 0.007 0.572- 19 1.09 154 0.268 0.128 0.631- 21 1.09 155 0.192 0.976 0.556- 22 1.09 156 0.399 0.460 0.719- 27 1.09 157 0.664 0.245 0.880- 30 1.09 158 0.764 0.571 0.058- 34 1.08 159 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 1.10 164 0.822 0.970 0.241- 43 1.09 165 0.781 0.911 0.073- 44 1.09 166 0.110 0.136 0.565- 49 1.09 167 0.811 0.907 0.572- 52 1.10 168 0.728 0.083 0.886- 56 1.09 169 0.680 0.140 0.053- 57 1.09 170 0.986 0.199 0.122- 59 1.09 171 0.036 0.138 0.957- 60 1.09 172 0.666 0.302 0.088- 62 1.09 173 0.524 0.389 0.165- 63 1.09 174 0.631 0.307 0.455- 65 1.09 175 0.772 0.215 0.377- 66 1.09 176 0.539 0.676 0.536- 71 1.09 177 0.234 0.457 0.532- 74 1.09 178 0.083 0.753 0.689- 78 1.09 179 0.997 0.901 0.738- 79 1.09 180 0.267 0.024 0.857- 81 1.09 181 0.353 0.867 0.819- 82 1.09 182 0.982 0.250 0.833- 84 1.10 183 0.854 0.254 0.699- 85 1.09 184 0.088 0.372 0.514- 87 1.09 185 0.216 0.327 0.637- 88 1.09 186 0.878 0.541 0.276- 93 1.09 187 0.723 0.625 0.610- 96 1.09 188 0.579 0.790 0.182- 100 1.09 189 0.473 0.931 0.128- 101 1.09 190 0.583 0.106 0.372- 103 1.09 191 0.690 0.965 0.425- 104 1.09 192 0.297 0.201 0.226- 106 1.09 193 0.210 0.256 0.071- 107 1.09 194 0.437 0.114 0.895- 109 1.09 195 0.525 0.064 0.046- 110 1.09 196 0.837 0.492 0.768- 111 1.03 197 0.279 0.214 0.906- 108 1.09 LATTYP: Found a simple tetragonal cell. ALAT = 13.4707392100 C/A-ratio = 1.0050000003 Lattice vectors: A1 = ( 0.0000000000, 13.4707392100, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 13.4707392100) A3 = ( 13.5380929100, 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 : 2456.6334 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 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 13.538092910 13.470739210 13.470739210 0.073865648 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) 0.073865648 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 0.073865648 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 = 2669 max aug-charges IRDMAX= 2011 dimension x,y,z NGX = 70 NGY = 70 NGZ = 70 dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140 support grid NGXF= 140 NGYF= 140 NGZF= 140 ions per type = 110 10 25 52 NGX,Y,Z is equivalent to a cutoff of 8.60, 8.64, 8.64 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.19, 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. 22.08 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 = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.419E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 14.00 16.00 1.00 Ionic Valenz ZVAL = 4.00 5.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.75 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 692.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.47 84.15 Fermi-wavevector in a.u.,A,eV,Ry = 1.073157 2.027973 15.669377 1.151667 Thomas-Fermi vector in A = 2.208949 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 102 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 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 13.538092910 13.470739210 13.470739210 0.073865648 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): 12.66389033 5.99171933 11.86718902 0.29833719 6.68924431 12.46502648 0.38641589 7.96367983 11.88703788 12.83855867 8.08001677 10.85657604 1.31413429 8.90636149 12.32485967 2.12988548 8.48970007 13.37293733 2.05569659 7.20559176 0.46093556 1.14330603 6.25386329 0.01318206 2.91216211 7.17246896 1.67678158 3.02999956 9.31821452 0.74383523 3.67810990 9.06625889 3.11001058 4.61608259 10.09097951 3.25145684 4.70087898 10.80283574 4.44917919 3.84234159 10.46801243 5.49790480 2.90930151 9.42778322 5.36421660 2.82722425 8.72765583 4.17481405 4.48775528 12.27002002 7.01650245 5.88279348 12.37210182 7.04730936 6.46755719 0.03126154 7.61993970 5.65349636 1.03882380 8.14626614 4.25372443 0.94366556 8.07082905 3.67629512 13.29235093 7.50210590 7.21744271 2.06214104 9.84169957 7.33564191 3.43136826 10.41421946 6.36983165 4.24487738 9.80580396 5.68107386 3.44869783 8.76532904 6.16324685 5.57501468 10.15986334 7.04174927 6.05770359 11.12542519 8.02757505 5.25171478 11.70885071 8.19950207 3.90775866 11.39772203 8.88512010 6.10533438 12.56283887 7.23502843 7.45025069 11.61068324 9.30771519 8.56329126 12.55476585 10.31754469 8.50360498 0.05636966 11.31309096 9.47612365 0.08510746 11.28161557 10.53096497 12.64710386 10.23963039 10.63594351 11.72044134 9.25406670 9.65085584 11.66817339 12.64372791 11.97290482 0.42459272 0.45183575 12.10537836 0.79951316 0.77195478 12.50277688 2.10376050 13.27428476 12.80131783 2.99612288 11.93335182 12.77594785 2.56659085 11.61274243 12.34797384 1.29434110 12.62022957 12.31817899 5.29059915 12.67371397 13.03243692 6.57084891 0.19408210 0.48252821 6.50555179 0.67821202 0.53567135 5.08031754 0.61533557 1.17342599 7.63951996 13.38243070 0.96687632 8.78926385 12.21348501 0.20221344 8.76505343 11.84598198 12.89052591 7.67608831 11.51603658 0.30716464 10.06024575 0.04751871 1.49321528 10.20317595 11.98404331 1.47420523 12.21789069 10.62786824 1.48702709 12.61600747 10.26175922 1.93088727 0.41533872 11.23858989 2.39532172 1.30266251 12.59005397 2.36334663 0.92721186 12.96422303 1.89423743 13.14163221 9.83716631 3.38492950 3.06364092 8.88468539 4.02927187 2.26116447 7.81221838 4.71052164 2.85309246 7.68217607 4.75248057 4.23975675 8.63101009 4.09170780 5.03888168 9.69729182 3.40666629 4.45946545 5.43677871 5.37812097 5.40599206 5.16071438 6.51901256 6.35426475 6.27603501 7.37251105 6.34454345 7.22335060 6.88409640 5.31521221 6.42429445 8.45202242 7.21232322 5.34981528 8.65972923 8.07213801 4.18998520 7.87472904 8.03306249 4.06303823 6.77172942 7.18530401 3.18298150 8.49952900 8.94244866 5.15145135 9.75900890 9.04770968 3.07818651 10.78999529 10.01709883 1.70751904 10.94407037 9.74562747 1.03482434 12.11320836 10.09716594 1.74189402 13.19317207 10.63735754 3.07851589 12.99658805 11.02450928 3.73948404 11.79972055 10.74122071 1.49925349 3.64633836 10.05645777 0.09272118 3.06792529 10.20732210 12.63027145 3.59420943 9.21884236 13.03100780 4.30783800 8.14055791 0.90901863 4.53237879 7.86402896 1.86916685 4.18866816 8.75776334 11.13302959 5.87173196 7.92908051 10.92499905 6.99731082 7.01359021 11.57384343 6.71159887 5.80154577 12.36571004 5.46765087 5.98958099 11.44926752 7.53730049 4.68680802 10.68706409 8.68395729 4.90187416 10.16156487 9.01623732 6.15366133 10.23938413 8.18026143 7.25524059 9.38178237 10.26439426 6.02884550 10.15146329 9.66724811 3.92302882 8.65961243 11.69579272 4.14608433 7.86118864 11.58330410 3.00083185 7.06205289 12.65368459 2.59011979 7.06509057 0.36928550 3.33833408 7.90899287 0.49539048 4.45039587 8.70723809 12.90630985 4.84966858 5.61052849 1.72967646 1.94374186 4.41579747 2.45712614 2.04886347 3.77131033 2.86836707 0.88328593 4.30002187 2.55007465 13.09826896 5.49056271 1.81813786 13.01780379 6.16560099 1.41461594 0.70034548 12.12178366 6.88478583 10.95117983 3.41500925 8.49087055 1.83582642 6.21734588 2.14905640 8.83306544 8.44442647 7.44252320 12.36163681 13.45582801 13.01549450 4.39476926 12.34414359 1.05335402 10.90322871 6.75359408 5.63168190 4.89651887 3.78683352 9.66691417 9.48125734 12.10709131 5.03683117 7.33593948 9.35725445 10.57769415 4.66618391 3.80278410 11.09560407 6.71818148 12.23649084 4.86999458 12.11307257 12.59353868 8.98681319 10.07298866 3.11462916 6.24039740 2.44023343 3.33964215 10.49137379 0.60504283 12.31650286 11.47539364 12.64034815 7.80383654 1.04742918 10.18172676 4.82067959 3.82512888 7.97629895 9.80872779 5.74385463 13.28003126 6.51743369 8.41949691 11.40159635 10.99055970 2.76965120 2.61571083 12.00731367 11.28493706 5.04961611 1.51040225 1.27271490 4.57719365 10.40178872 13.31369706 10.31122704 2.26497534 3.71984239 11.02690720 1.23964242 1.01202821 10.84063490 4.73415020 4.42900259 5.11842694 8.22290550 7.44277093 4.87355018 2.03803398 8.09953385 9.15334183 5.96898253 10.59784032 9.38857031 6.23205949 1.44082474 3.14706023 10.57621432 5.66549130 9.00764892 13.12178586 4.90574579 5.21323629 8.82303400 10.88226312 6.93374443 10.29337689 9.68591047 2.71521877 1.35649146 9.91419680 11.91771506 1.04732108 5.26728669 0.46651999 5.25503252 10.36221028 2.41143582 5.41165972 11.62480475 4.54437273 2.22786878 9.21017663 6.18982393 2.08349991 7.93630123 4.05897283 6.52943196 11.56629998 6.70104737 7.55682077 0.08813527 7.70619810 3.62670211 1.72597039 8.49652866 2.59356895 13.14921476 7.49494754 5.39640202 6.19316952 9.68913846 8.98255213 3.29966148 11.85770790 10.34042488 7.69382940 0.77761728 12.09276070 9.43124655 0.84809915 10.19485667 11.48546706 11.04183817 8.44652434 9.74075861 10.93819700 1.25292112 11.84665867 0.10271156 1.81928751 12.53621718 2.42270059 11.13180574 13.06754988 3.24959680 10.56796881 12.27780126 0.97741003 1.48314086 1.83591870 7.60854871 10.97874867 12.22248340 7.70729597 9.85745165 1.11517016 11.93892474 9.20911821 1.89177835 0.71200131 13.35248241 2.68214568 1.64338533 0.48890494 1.85705873 12.88591421 9.01627091 4.06759882 1.18318190 7.09150190 5.24572367 2.22872383 8.54103485 4.13961191 6.12658918 10.44984069 2.90202533 5.07191800 7.30254303 9.10298107 7.22053188 3.16383783 6.15359519 7.16738106 1.12984876 10.14304593 9.28799386 13.49836335 12.13555349 9.93700357 3.60958400 0.32800199 11.54011610 4.78449511 11.68149865 11.03310819 13.29539796 3.36674185 11.21656875 11.56797670 3.42694339 9.42174766 1.18481341 5.01049116 6.92319104 2.92713497 4.40481210 8.57956041 11.88703326 7.28842643 3.71887586 9.78580346 8.42552615 8.21665883 7.84078958 10.64479312 2.44746466 6.40319344 12.53900751 1.72803882 7.89396626 1.43119087 5.00455783 9.34125527 13.00111556 5.73100395 4.02479867 2.70374332 3.03765492 2.84627207 3.44900483 0.96009191 5.91136901 1.54118916 12.04994788 7.10679967 0.86388336 0.62324113 11.33321615 6.63278602 10.34205590 3.77947989 2.87672431 12.19886084 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44509 maximum and minimum number of plane-waves per node : 44509 44509 maximum number of plane-waves: 44509 maximum index in each direction: IXMAX= 22 IYMAX= 21 IZMAX= 21 IXMIN= -22 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 226971. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25574. kBytes fftplans : 24743. kBytes grid : 63739. kBytes one-center: 605. kBytes wavefun : 82310. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 45 NGY = 43 NGZ = 43 (NGX =140 NGY =140 NGZ =140) gives a total of 83205 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 692.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2553 Maximum index for augmentation-charges 453 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.131 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3951098E+04 (-0.2887677E+05) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -20350.65775295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.77097201 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = -0.02963594 eigenvalues EBANDS = -2509.47767468 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3951.09780195 eV energy without entropy = 3951.12743789 energy(sigma->0) = 3951.10768060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.4999407E+04 (-0.4813318E+04) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -20350.65775295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.77097201 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.02789532 eigenvalues EBANDS = -7508.94259331 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1048.30958542 eV energy without entropy = -1048.33748074 energy(sigma->0) = -1048.31888386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.4770407E+03 (-0.4720569E+03) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -20350.65775295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.77097201 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.05966276 eigenvalues EBANDS = -7986.01510734 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1525.35033200 eV energy without entropy = -1525.40999477 energy(sigma->0) = -1525.37021959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.1214184E+02 (-0.1209260E+02) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -20350.65775295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.77097201 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06075197 eigenvalues EBANDS = -7998.15803448 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1537.49216994 eV energy without entropy = -1537.55292191 energy(sigma->0) = -1537.51242060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3790486E+00 (-0.3785707E+00) number of electron 692.0000005 magnetization augmentation part 32.9768360 magnetization Broyden mixing: rms(total) = 0.62415E+01 rms(broyden)= 0.62351E+01 rms(prec ) = 0.72126E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -20350.65775295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.77097201 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06078493 eigenvalues EBANDS = -7998.53711606 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1537.87121857 eV energy without entropy = -1537.93200349 energy(sigma->0) = -1537.89148021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.8967920E+02 (-0.1725946E+02) number of electron 692.0000017 magnetization augmentation part 29.7687876 magnetization Broyden mixing: rms(total) = 0.33976E+01 rms(broyden)= 0.33962E+01 rms(prec ) = 0.37665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3785 1.3785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -21294.49565318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2513.61834168 PAW double counting = 36142.86169380 -36277.15753209 entropy T*S EENTRO = 0.05686136 eigenvalues EBANDS = -7007.54051418 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1448.19201778 eV energy without entropy = -1448.24887915 energy(sigma->0) = -1448.21097157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1774026E+02 (-0.4755178E+01) number of electron 692.0000011 magnetization augmentation part 29.9025563 magnetization Broyden mixing: rms(total) = 0.15922E+01 rms(broyden)= 0.15918E+01 rms(prec ) = 0.17110E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5396 0.9703 2.1089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -21821.06994970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2543.57599095 PAW double counting = 50255.74561540 -50393.44242989 entropy T*S EENTRO = 0.05242349 eigenvalues EBANDS = -6489.77819685 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1430.45176180 eV energy without entropy = -1430.50418529 energy(sigma->0) = -1430.46923630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1836613E+01 (-0.1062591E+01) number of electron 692.0000009 magnetization augmentation part 29.5473733 magnetization Broyden mixing: rms(total) = 0.57887E+00 rms(broyden)= 0.57861E+00 rms(prec ) = 0.62443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5574 2.3688 0.9582 1.3451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -22100.11268833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2561.58148553 PAW double counting = 61149.77034748 -61289.73989771 entropy T*S EENTRO = 0.05185866 eigenvalues EBANDS = -6224.63103973 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.61514930 eV energy without entropy = -1428.66700796 energy(sigma->0) = -1428.63243552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.5304679E-01 (-0.1261062E+00) number of electron 692.0000010 magnetization augmentation part 29.3350459 magnetization Broyden mixing: rms(total) = 0.19545E+00 rms(broyden)= 0.19520E+00 rms(prec ) = 0.22864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4851 2.3615 0.9373 0.9373 1.7044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -22143.08859447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.99161299 PAW double counting = 64880.18059896 -65019.54306815 entropy T*S EENTRO = 0.05388752 eigenvalues EBANDS = -6185.62132417 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56210251 eV energy without entropy = -1428.61599003 energy(sigma->0) = -1428.58006501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.1910091E-02 (-0.3366727E-01) number of electron 692.0000010 magnetization augmentation part 29.4402498 magnetization Broyden mixing: rms(total) = 0.62268E-01 rms(broyden)= 0.62172E-01 rms(prec ) = 0.88137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4186 2.2990 1.7402 1.0674 0.9933 0.9933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -22138.72342380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.53615207 PAW double counting = 65412.42437861 -65551.13982980 entropy T*S EENTRO = 0.05276686 eigenvalues EBANDS = -6190.17502117 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56019241 eV energy without entropy = -1428.61295927 energy(sigma->0) = -1428.57778137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.6618620E-02 (-0.6117301E-02) number of electron 692.0000010 magnetization augmentation part 29.4514704 magnetization Broyden mixing: rms(total) = 0.34238E-01 rms(broyden)= 0.34196E-01 rms(prec ) = 0.55086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4062 2.2282 1.9957 1.1228 1.1228 0.9840 0.9840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -22144.19573763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.69720830 PAW double counting = 65386.78883117 -65525.46591153 entropy T*S EENTRO = 0.05335392 eigenvalues EBANDS = -6184.90934009 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56681103 eV energy without entropy = -1428.62016496 energy(sigma->0) = -1428.58459568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1266593E-02 (-0.9470255E-03) number of electron 692.0000010 magnetization augmentation part 29.4434463 magnetization Broyden mixing: rms(total) = 0.19802E-01 rms(broyden)= 0.19777E-01 rms(prec ) = 0.35106E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4068 2.3049 2.3049 1.2424 1.2424 0.9894 0.9894 0.7739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -22150.88223113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.96062929 PAW double counting = 65383.69738031 -65522.33801378 entropy T*S EENTRO = 0.05201884 eigenvalues EBANDS = -6178.52264596 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56807763 eV energy without entropy = -1428.62009646 energy(sigma->0) = -1428.58541724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1295817E-02 (-0.3942292E-03) number of electron 692.0000010 magnetization augmentation part 29.4410038 magnetization Broyden mixing: rms(total) = 0.11609E-01 rms(broyden)= 0.11587E-01 rms(prec ) = 0.20512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4252 2.5464 2.5464 1.5397 1.0020 1.0020 1.0650 1.0650 0.6350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -22156.31845196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.15446242 PAW double counting = 65369.75087447 -65508.36093198 entropy T*S EENTRO = 0.05273036 eigenvalues EBANDS = -6173.31024993 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56678181 eV energy without entropy = -1428.61951217 energy(sigma->0) = -1428.58435860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1596024E-02 (-0.2319183E-03) number of electron 692.0000010 magnetization augmentation part 29.4403371 magnetization Broyden mixing: rms(total) = 0.63071E-02 rms(broyden)= 0.62984E-02 rms(prec ) = 0.10466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 3.0304 2.5068 1.6191 1.0251 1.0251 1.1728 1.0746 1.0746 0.6222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -22159.90933425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.27856831 PAW double counting = 65338.39641723 -65477.00311710 entropy T*S EENTRO = 0.05199720 eigenvalues EBANDS = -6169.84450198 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56518579 eV energy without entropy = -1428.61718299 energy(sigma->0) = -1428.58251819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.5741144E-03 (-0.1074479E-03) number of electron 692.0000010 magnetization augmentation part 29.4405762 magnetization Broyden mixing: rms(total) = 0.38056E-02 rms(broyden)= 0.37999E-02 rms(prec ) = 0.59797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4810 3.5204 2.4179 1.8546 1.4005 1.0041 1.0041 1.0571 0.9619 0.9619 0.6271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -22161.14575068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.31301232 PAW double counting = 65321.15515449 -65459.76350829 entropy T*S EENTRO = 0.05175531 eigenvalues EBANDS = -6168.64005965 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56461167 eV energy without entropy = -1428.61636698 energy(sigma->0) = -1428.58186344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) : 0.1556910E-03 (-0.2451623E-04) number of electron 692.0000010 magnetization augmentation part 29.4396893 magnetization Broyden mixing: rms(total) = 0.24196E-02 rms(broyden)= 0.24171E-02 rms(prec ) = 0.37938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4890 3.7328 2.2937 2.1799 1.4852 1.0392 1.0392 1.0271 1.0271 0.9630 0.9630 0.6294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -22161.61832210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.32481720 PAW double counting = 65317.71462205 -65456.32481034 entropy T*S EENTRO = 0.05162378 eigenvalues EBANDS = -6168.17717139 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56445598 eV energy without entropy = -1428.61607976 energy(sigma->0) = -1428.58166391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.5775454E-04 (-0.3575416E-05) number of electron 692.0000010 magnetization augmentation part 29.4396468 magnetization Broyden mixing: rms(total) = 0.12037E-02 rms(broyden)= 0.12025E-02 rms(prec ) = 0.22584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5618 4.1847 2.5118 2.5118 1.5303 1.5303 0.9970 0.9970 1.0072 1.0072 0.9173 0.9173 0.6302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -22161.62223939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.31729597 PAW double counting = 65318.90169866 -65457.51166721 entropy T*S EENTRO = 0.05138893 eigenvalues EBANDS = -6168.16566000 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56439823 eV energy without entropy = -1428.61578716 energy(sigma->0) = -1428.58152787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.2995154E-04 (-0.1068275E-05) number of electron 692.0000010 magnetization augmentation part 29.4396881 magnetization Broyden mixing: rms(total) = 0.68094E-03 rms(broyden)= 0.67991E-03 rms(prec ) = 0.13660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5811 4.4879 2.7770 2.4294 1.7476 1.4466 1.0785 1.0785 0.9890 0.9890 0.9745 0.9629 0.9629 0.6310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -22161.53933211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.30589213 PAW double counting = 65318.73307295 -65457.34266680 entropy T*S EENTRO = 0.05115744 eigenvalues EBANDS = -6168.23727671 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56436827 eV energy without entropy = -1428.61552572 energy(sigma->0) = -1428.58142076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.8876297E-05 (-0.3838286E-05) number of electron 692.0000010 magnetization augmentation part 29.4396881 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304779 -Hartree energ DENC = -22161.44912981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.29944258 PAW double counting = 65319.31904085 -65457.92818353 entropy T*S EENTRO = 0.05094156 eigenvalues EBANDS = -6168.32125586 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56435940 eV energy without entropy = -1428.61530096 energy(sigma->0) = -1428.58133992 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1540 2 -55.2404 3 -55.2590 4 -57.1770 5 -55.0982 6 -55.3015 7 -55.3183 8 -55.2042 9 -57.2350 10 -57.2560 11 -55.3443 12 -54.4314 13 -54.3118 14 -55.8606 15 -54.3653 16 -54.4826 17 -55.6897 18 -54.2745 19 -54.3751 20 -55.4152 21 -54.4256 22 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-0.159620 0.012816 -0.046240 13.29540 3.36674 11.21657 0.028541 0.005568 -0.011790 11.56798 3.42694 9.42175 0.175279 0.022498 -0.017530 1.18481 5.01049 6.92319 -0.028889 -0.006015 0.004554 2.92713 4.40481 8.57956 -0.165335 -0.035565 0.009891 11.88703 7.28843 3.71888 -0.017918 0.011200 0.013271 9.78580 8.42553 8.21666 0.013300 -0.014356 -0.015520 7.84079 10.64479 2.44746 -0.005840 -0.002863 -0.000244 6.40319 12.53901 1.72804 0.049942 -0.006317 0.054691 7.89397 1.43119 5.00456 0.002545 0.015704 0.004610 9.34126 13.00112 5.73100 -0.037935 0.004204 -0.043860 4.02480 2.70374 3.03765 0.025776 -0.010616 -0.007807 2.84627 3.44900 0.96009 0.112505 -0.059860 -0.002236 5.91137 1.54119 12.04995 -0.029004 0.017397 0.016628 7.10680 0.86388 0.62324 -0.119062 0.071685 0.006170 11.33322 6.63279 10.34206 0.088382 0.023393 0.063666 3.77948 2.87672 12.19886 0.025276 -0.025087 0.012551 ----------------------------------------------------------------------------------- total drift: -0.000975 -0.060130 0.057708 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5643593986 eV energy without entropy= -1428.6153009623 energy(sigma->0) = -1428.58133992 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.1729032E+00 (-0.2081000E+01) number of electron 692.0000010 magnetization augmentation part 29.5467239 magnetization free energy = -0.142839146504E+04 energy without entropy= -0.142843933908E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.5190006E-01 (-0.7632231E-01) number of electron 692.0000010 magnetization augmentation part 29.5510434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9654 0.9654 free energy = -0.142844336509E+04 energy without entropy= -0.142849261225E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.9913908E-02 (-0.2383845E-02) number of electron 692.0000010 magnetization augmentation part 29.5534148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 1.0872 1.7319 free energy = -0.142843345118E+04 energy without entropy= -0.142848200228E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.2445941E-02 (-0.1386075E-02) number of electron 692.0000010 magnetization augmentation part 29.5574997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 2.1384 0.9475 0.9475 free energy = -0.142843100524E+04 energy without entropy= -0.142847994361E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) : 0.2015239E-04 (-0.2767053E-03) number of electron 692.0000010 magnetization augmentation part 29.5521733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3261 2.3810 1.1233 1.1233 0.6767 free energy = -0.142843098509E+04 energy without entropy= -0.142847917909E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.3095135E-04 (-0.5422722E-04) number of electron 692.0000010 magnetization augmentation part 29.5492153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2375 2.2723 1.2125 1.2125 0.7452 0.7452 free energy = -0.142843095414E+04 energy without entropy= -0.142847925208E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.3030706E-04 (-0.1085544E-04) number of electron 692.0000010 magnetization augmentation part 29.5502210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2853 2.4127 1.3901 1.3901 0.9361 0.9361 0.6470 free energy = -0.142843092383E+04 energy without entropy= -0.142847906520E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1244951E-04 (-0.2932834E-05) number of electron 692.0000010 magnetization augmentation part 29.5506329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 2.4542 1.5826 1.4362 0.9429 0.9429 0.9294 0.6575 free energy = -0.142843091138E+04 energy without entropy= -0.142847890039E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.6512499E-05 (-0.8082468E-06) number of electron 692.0000010 magnetization augmentation part 29.5506329 magnetization free energy = -0.142843090487E+04 energy without entropy= -0.142847877823E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1679 2 -55.2479 3 -55.2673 4 -57.1878 5 -55.1032 6 -55.3092 7 -55.3247 8 -55.2099 9 -57.2536 10 -57.2738 11 -55.3757 12 -54.4560 13 -54.3332 14 -55.8686 15 -54.3914 16 -54.5095 17 -55.6769 18 -54.2720 19 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-0.005887 0.022659 13.29677 3.36701 11.21600 0.017199 -0.000059 0.015796 11.57643 3.42803 9.42090 -0.135767 -0.030316 0.040570 1.18342 5.01020 6.92341 -0.057626 -0.058037 0.110511 2.91916 4.40310 8.58004 0.050911 0.022852 -0.063368 11.88617 7.28897 3.71952 -0.033841 0.028215 0.028382 9.78645 8.42483 8.21591 0.015368 -0.024728 -0.015049 7.84051 10.64466 2.44745 -0.002569 0.071629 0.044753 6.40560 12.53870 1.73068 0.004939 -0.024868 -0.013953 7.89409 1.43195 5.00478 0.001456 -0.083988 -0.058454 9.33943 13.00132 5.72889 -0.013935 0.024093 -0.004703 4.02604 2.70323 3.03728 0.072506 -0.040124 -0.078884 2.85170 3.44612 0.95998 -0.033826 0.031271 0.014270 5.90997 1.54203 12.05075 -0.069785 0.044507 0.069602 7.10106 0.86734 0.62354 0.042954 -0.025725 -0.017935 11.33748 6.63391 10.34513 0.011915 0.003605 0.008227 3.78070 2.87551 12.19947 0.078237 -0.057678 0.070725 ----------------------------------------------------------------------------------- total drift: -0.023952 -0.048503 0.056896 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4309048704 eV energy without entropy= -1428.4787782260 energy(sigma->0) = -1428.44686266 d Force =-0.1375292E+00[-0.398E+00, 0.123E+00] d Energy =-0.1334545E+00-0.407E-02 d Force =-0.9835538E+02[-0.998E+02,-0.969E+02] d Ewald =-0.9834806E+02-0.732E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.133455 1 .order 0.137529 -0.123065 0.398123 (g-gl).g = 0.123E+00 g.g = 0.123E+00 gl.gl = 0.000E+00 g(Force) = 0.123E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.24480 (harmonic = 0.23612) maximal distance =0.00457652 next E = -1428.579482 (d E = -0.01512) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1247005E+00 (-0.1185081E+01) number of electron 692.0000011 magnetization augmentation part 29.4709655 magnetization free energy = -0.142855561193E+04 energy without entropy= -0.142860580829E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.3122239E-01 (-0.4573830E-01) number of electron 692.0000010 magnetization augmentation part 29.4688655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9212 0.9212 free energy = -0.142858683432E+04 energy without entropy= -0.142863547952E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.5735166E-02 (-0.1321303E-02) number of electron 692.0000010 magnetization augmentation part 29.4651093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 1.0860 1.7328 free energy = -0.142858109915E+04 energy without entropy= -0.142863034526E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1575474E-02 (-0.8976099E-03) number of electron 692.0000010 magnetization augmentation part 29.4607340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3528 2.1472 0.9557 0.9557 free energy = -0.142857952368E+04 energy without entropy= -0.142862835500E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.4696376E-05 (-0.1689609E-03) number of electron 692.0000010 magnetization augmentation part 29.4653325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 2.3892 1.1268 1.1268 0.6914 free energy = -0.142857951898E+04 energy without entropy= -0.142862884324E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1687159E-04 (-0.3636524E-04) number of electron 692.0000010 magnetization augmentation part 29.4676738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2286 2.2670 1.1704 1.1704 0.7992 0.7361 free energy = -0.142857950211E+04 energy without entropy= -0.142862857867E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1805408E-04 (-0.6274304E-05) number of electron 692.0000010 magnetization augmentation part 29.4668125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2955 2.4477 1.3866 1.3866 0.9530 0.9530 0.6464 free energy = -0.142857948406E+04 energy without entropy= -0.142862865424E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.5735114E-05 (-0.2061033E-05) number of electron 692.0000010 magnetization augmentation part 29.4668125 magnetization free energy = -0.142857947832E+04 energy without entropy= -0.142862868858E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1594 2 -55.2460 3 -55.2648 4 -57.1819 5 -55.1035 6 -55.3082 7 -55.3246 8 -55.2097 9 -57.2457 10 -57.2664 11 -55.3628 12 -54.4469 13 -54.3269 14 -55.8733 15 -54.3820 16 -54.4990 17 -55.6930 18 -54.2796 19 -54.3787 20 -55.4173 21 -54.4283 22 -54.2701 23 -57.4361 24 -55.5441 25 -55.5382 26 -57.4738 27 -55.4447 28 -55.5507 29 -55.5137 30 -55.3650 31 -57.4081 32 -57.4650 33 -55.3331 34 -54.1367 35 -54.0927 36 -55.4462 37 -53.9015 38 -54.1639 39 -55.5989 40 -54.1700 41 -54.3352 42 -55.2761 43 -54.2931 44 -54.1537 45 -57.3141 46 -55.3446 47 -55.4269 48 -57.3152 49 -55.2966 50 -55.4997 51 -55.2679 52 -55.2179 53 -56.9624 54 -57.5056 55 -55.3959 56 -54.2345 57 -54.3223 58 -55.7256 59 -54.2076 60 -54.3011 61 -55.9955 62 -54.4036 63 -54.5780 64 -55.4194 65 -54.6817 66 -54.5308 67 -57.2354 68 -55.4075 69 -55.4066 70 -57.2942 71 -55.2507 72 -55.3531 73 -55.3958 74 -55.3306 75 -57.3364 76 -57.1954 77 -55.3240 78 -54.1902 79 -54.2459 80 -55.7662 81 -54.1572 82 -54.2111 83 -56.4731 84 -55.0450 85 -55.0439 86 -56.0581 87 -55.2060 88 -54.6480 89 -57.8836 90 -55.6116 91 -55.6177 92 -57.7275 93 -55.4259 94 -55.4544 95 -55.4350 96 -55.4151 97 -57.3605 98 -57.3036 99 -55.4591 100 -54.5563 101 -54.4455 102 -55.8721 103 -54.3254 104 -54.5356 105 -55.4773 106 -53.8091 107 -53.8728 108 -53.6732 109 -54.0003 110 -54.0660 111 -70.2784 112 -70.6151 113 -70.8973 114 -70.8569 115 -70.6800 116 -70.5613 117 -70.5803 118 -70.6769 119 -71.1817 120 -70.8010 121 -77.2504 122 -75.8496 123 -75.8215 124 -75.9456 125 -76.0016 126 -76.8572 127 -76.1177 128 -76.2032 129 -76.1592 130 -76.1788 131 -77.3028 132 -76.0998 133 -75.9631 134 -75.5628 135 -75.7805 136 -77.1839 137 -75.8797 138 -76.0385 139 -76.0385 140 -75.9183 141 -77.1185 142 -76.7102 143 -76.4578 144 -76.0776 145 -75.9940 146 -37.9471 147 -38.1016 148 -37.6170 149 -37.6265 150 -37.7503 151 -37.7638 152 -37.4747 153 -37.5029 154 -37.7358 155 -37.6414 156 -38.4028 157 -38.2144 158 -37.2730 159 -37.4082 160 -36.9556 161 -37.2845 162 -37.3334 163 -37.4217 164 -37.5707 165 -37.4366 166 -38.2866 167 -38.1168 168 -37.2521 169 -37.7205 170 -37.4121 171 -37.4375 172 -37.6150 173 -37.7173 174 -38.0200 175 -37.8611 176 -38.1694 177 -38.2595 178 -37.2617 179 -37.6701 180 -37.3644 181 -37.2045 182 -37.8704 183 -38.1033 184 -38.1772 185 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186 -6.6781 2.00000 187 -6.6590 2.00000 188 -6.6278 2.00000 189 -6.5810 2.00000 190 -6.5634 2.00000 191 -6.5173 2.00000 192 -6.4749 2.00000 193 -6.4520 2.00000 194 -6.4375 2.00000 195 -6.3965 2.00000 196 -6.3791 2.00000 197 -6.3724 2.00000 198 -6.3536 2.00000 199 -6.3387 2.00000 200 -6.2924 2.00000 201 -6.2643 2.00000 202 -6.2242 2.00000 203 -6.1965 2.00000 204 -6.1824 2.00000 205 -6.1485 2.00000 206 -6.1240 2.00000 207 -6.0996 2.00000 208 -6.0885 2.00000 209 -6.0474 2.00000 210 -6.0197 2.00000 211 -6.0094 2.00000 212 -5.9920 2.00000 213 -5.9510 2.00000 214 -5.9400 2.00000 215 -5.9146 2.00000 216 -5.9021 2.00000 217 -5.8867 2.00000 218 -5.8646 2.00000 219 -5.8494 2.00000 220 -5.8259 2.00000 221 -5.7923 2.00000 222 -5.7647 2.00000 223 -5.7533 2.00000 224 -5.7052 2.00000 225 -5.6906 2.00000 226 -5.6822 2.00000 227 -5.6308 2.00000 228 -5.6138 2.00000 229 -5.5658 2.00000 230 -5.5495 2.00000 231 -5.5280 2.00000 232 -5.5172 2.00000 233 -5.5094 2.00000 234 -5.4565 2.00000 235 -5.4511 2.00000 236 -5.3920 2.00000 237 -5.3766 2.00000 238 -5.3536 2.00000 239 -5.3242 2.00000 240 -5.2980 2.00000 241 -5.2799 2.00000 242 -5.2460 2.00000 243 -5.2308 2.00000 244 -5.2068 2.00000 245 -5.1814 2.00000 246 -5.1711 2.00000 247 -5.1136 2.00000 248 -5.1002 2.00000 249 -5.0944 2.00000 250 -5.0657 2.00000 251 -5.0479 2.00000 252 -4.9984 2.00000 253 -4.9738 2.00000 254 -4.9596 2.00000 255 -4.9239 2.00000 256 -4.9096 2.00000 257 -4.8428 2.00000 258 -4.8363 2.00000 259 -4.8208 2.00000 260 -4.7796 2.00000 261 -4.7602 2.00000 262 -4.7299 2.00000 263 -4.6873 2.00000 264 -4.6354 2.00000 265 -4.6160 2.00000 266 -4.5530 2.00000 267 -4.4810 2.00000 268 -4.3915 2.00000 269 -4.3353 2.00000 270 -4.3155 2.00000 271 -4.2885 2.00000 272 -4.1398 2.00000 273 -4.1367 2.00000 274 -4.1072 2.00000 275 -4.0764 2.00000 276 -3.9948 2.00000 277 -3.9919 2.00000 278 -3.8624 2.00000 279 -3.8083 2.00000 280 -3.7011 2.00000 281 -3.6059 2.00000 282 -3.5605 2.00000 283 -3.4566 2.00000 284 -3.4419 2.00000 285 -3.4253 2.00000 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-1255.80336 -8.08825 -0.05442 -5.02905 augment 137.14297 139.54228 141.00691 -0.38049 2.28707 0.26528 Kinetic 11589.37413 11699.27360 11658.97533 -17.71696 -79.73073 -75.63483 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -33.0593494 -19.9933165 -23.0260331 1.6491795 -1.9755282 3.1264094 in kB -21.5607834 -13.0393240 -15.0172136 1.0755687 -1.2884082 2.0389946 external PRESSURE = -16.5391070 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 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 13.538092910 13.470739210 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0.603E+02 -.124E-12 -.126E-11 0.245E-12 -.823E+01 -.501E+01 -.603E+02 -.520E-02 -.114E-02 0.941E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.66409 5.99144 11.86754 0.036690 0.038703 0.013680 0.29812 6.68868 12.46527 -0.011684 0.010352 -0.005189 0.38643 7.96411 11.88710 -0.025552 -0.029473 0.011366 12.83878 8.08017 10.85674 0.020113 -0.005748 0.028253 1.31373 8.90555 12.32499 -0.017666 0.004332 -0.008382 2.12957 8.48994 13.37250 -0.014019 -0.023449 -0.000631 2.05515 7.20501 0.46085 -0.004966 0.027776 -0.004153 1.14340 6.25487 0.01295 -0.017988 -0.013073 0.001931 2.91206 7.17235 1.67676 -0.026957 -0.002667 -0.029506 3.02988 9.31827 0.74369 -0.029890 -0.028413 -0.025641 3.67827 9.06671 3.11060 -0.019058 -0.022010 -0.033734 4.61536 10.09010 3.25107 -0.016041 0.007199 0.038250 4.70042 10.80288 4.45009 -0.029723 -0.041744 -0.026340 3.84219 10.46756 5.49718 0.006271 0.025548 0.026126 2.90986 9.42873 5.36475 0.012194 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-0.003517 1.18447 5.01042 6.92324 -0.036058 -0.019025 0.030763 2.92518 4.40439 8.57968 -0.113422 -0.021399 -0.007842 11.88682 7.28856 3.71903 -0.022079 0.015276 0.016891 9.78596 8.42536 8.21648 0.013839 -0.016845 -0.015270 7.84072 10.64476 2.44746 -0.004505 0.015266 0.010603 6.40378 12.53893 1.72868 0.039237 -0.010353 0.037584 7.89400 1.43138 5.00461 0.002478 -0.008579 -0.011162 9.34081 13.00117 5.73049 -0.031798 0.009086 -0.034253 4.02510 2.70362 3.03756 0.037145 -0.017920 -0.025091 2.84760 3.44830 0.96007 0.076864 -0.037969 0.001775 5.91103 1.54139 12.05014 -0.038926 0.024038 0.029526 7.10539 0.86473 0.62331 -0.080020 0.048254 0.000399 11.33426 6.63306 10.34281 0.069282 0.018420 0.049986 3.77978 2.87643 12.19901 0.038296 -0.033149 0.026969 ----------------------------------------------------------------------------------- total drift: -0.008913 -0.059001 0.048850 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5794783240 eV energy without entropy= -1428.6286885771 energy(sigma->0) = -1428.59588174 d Force = 0.1504145E+00[ 0.165E-03, 0.301E+00] d Energy = 0.1485735E+00 0.184E-02 d Force = 0.7454175E+02[ 0.737E+02, 0.754E+02] d Ewald = 0.7453857E+02 0.318E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1071702E-01 (-0.4826302E+00) number of electron 692.0000001 magnetization augmentation part 29.4930525 magnetization free energy = -0.142859020108E+04 energy without entropy= -0.142863848440E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.8368753E-02 (-0.1287006E-01) number of electron 692.0000001 magnetization augmentation part 29.4823769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8057 0.8057 free energy = -0.142859856983E+04 energy without entropy= -0.142864765235E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1921601E-02 (-0.5643087E-03) number of electron 692.0000001 magnetization augmentation part 29.4930985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2518 0.8855 1.6181 free energy = -0.142859664823E+04 energy without entropy= -0.142864533043E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.2876929E-03 (-0.4937955E-03) number of electron 692.0000001 magnetization augmentation part 29.4937745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2986 2.1507 0.8726 0.8726 free energy = -0.142859636054E+04 energy without entropy= -0.142864505443E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) : 0.3866536E-04 (-0.5310381E-04) number of electron 692.0000001 magnetization augmentation part 29.4918243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2618 2.3586 0.9630 0.9630 0.7625 free energy = -0.142859632187E+04 energy without entropy= -0.142864480427E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 6) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.5717156E-05 (-0.1653964E-04) number of electron 692.0000001 magnetization augmentation part 29.4912920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2236 2.3717 1.0061 1.0061 0.7757 0.9583 free energy = -0.142859631616E+04 energy without entropy= -0.142864492480E+04 -------------------------------------------------------------------------------------------------------- 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0.046010 -0.033334 11.98239 1.47464 12.21961 0.050801 -0.035998 -0.088918 10.63334 1.48746 12.61575 -0.094426 0.012141 0.059869 10.26661 1.93157 0.41566 0.053659 -0.027350 -0.092969 11.24042 2.39464 1.30068 -0.154374 0.074057 0.157693 12.58424 2.36301 0.92862 0.106599 -0.019002 -0.067070 12.95905 1.89360 13.14148 -0.054125 0.024388 0.083422 9.83615 3.38611 3.06204 -0.058889 0.032404 0.070048 8.88462 4.02982 2.26320 0.035198 -0.017870 -0.094444 7.81575 4.70834 2.85278 -0.055085 0.035872 0.088269 7.68433 4.75064 4.24052 -0.033674 0.011362 -0.057505 8.63166 4.09171 5.03694 -0.049927 0.031727 0.094530 9.69392 3.40919 4.45968 0.055402 -0.029547 -0.104532 5.44139 5.38053 5.40616 -0.135761 -0.244196 -0.079238 5.16344 6.52063 6.35365 -0.005641 -0.065619 -0.045763 6.27308 7.37226 6.34494 0.023211 0.067855 0.037220 7.21709 6.88159 5.31652 0.200851 0.083762 -0.053303 6.41825 8.45220 7.21558 0.039890 -0.049471 -0.080677 5.34627 8.65841 8.07239 0.019210 0.043257 0.020882 4.19222 7.87560 8.03117 -0.017582 -0.066994 -0.046704 4.06873 6.77135 7.18158 -0.047467 0.059430 0.069938 3.19038 8.50215 8.94115 -0.235842 -0.097763 0.003313 5.14506 9.75644 9.04697 0.162564 0.211973 0.091116 3.07566 10.79065 10.01560 0.109685 -0.017873 0.008969 1.71230 10.94400 9.74651 -0.105803 -0.012860 -0.034781 1.03938 12.11174 10.09804 0.079878 -0.009065 0.003434 1.74397 13.19142 10.63761 -0.160501 0.105700 -0.024768 3.07325 12.99721 11.02302 0.105683 -0.010365 0.034695 3.73452 11.80019 10.73964 -0.066470 0.030284 -0.017720 1.49668 3.64668 10.05521 -0.002680 -0.015675 -0.007736 0.09377 3.06877 10.20763 -0.024187 -0.053127 -0.039511 12.63335 3.59430 9.21910 0.127187 0.008525 0.011297 13.03394 4.30907 8.14194 -0.035669 0.004401 -0.003957 0.90637 4.53202 7.86624 0.007623 0.060133 -0.117226 1.86580 4.18941 8.75483 -0.118173 -0.075775 0.125686 11.13625 5.87012 7.92833 -0.011156 -0.001877 0.071994 10.92684 6.99636 7.01298 -0.014728 0.014100 0.022005 11.57349 6.71235 5.80177 -0.015325 0.031739 -0.009401 12.36336 5.47004 5.99182 0.134747 -0.085542 -0.092049 11.44749 7.53987 4.68754 0.025827 -0.048016 -0.012556 10.68591 8.68415 4.90208 -0.015362 0.025546 -0.013150 10.16169 9.01608 6.15317 -0.004849 -0.035271 0.020461 10.24009 8.17817 7.25397 -0.007841 0.009195 0.010993 9.38212 10.26288 6.02789 -0.038430 0.043601 0.047917 10.15095 9.66794 3.92383 0.005722 0.002698 -0.066351 8.65869 11.69583 4.14446 0.036985 0.001436 0.056763 7.86090 11.58394 3.00199 0.003257 -0.056017 -0.024861 7.06353 12.65266 2.59211 -0.012974 0.053155 0.013536 7.06503 0.37022 3.33876 -0.002070 -0.035521 -0.023404 7.90775 0.49500 4.44897 0.002098 0.054306 0.037253 8.70488 12.90755 4.84798 0.006355 -0.047519 -0.014278 5.60928 1.72985 1.94355 0.089329 -0.060330 0.061667 4.41973 2.45465 2.04847 -0.078795 0.047901 0.033068 3.77485 2.86632 0.88371 0.061156 -0.035545 0.013841 4.30317 2.54797 13.09913 -0.114525 0.066351 -0.005244 5.48754 1.81980 13.01867 0.094062 -0.060588 -0.029951 6.16197 1.41660 0.69976 -0.023483 0.005535 0.026400 12.12546 6.88544 10.95360 0.025348 0.014855 0.013516 3.41261 8.48974 1.83327 0.005685 0.027866 0.052451 6.21488 2.14786 8.83317 0.047255 0.009073 0.063547 8.44496 7.44478 12.36185 0.002417 -0.031662 -0.014690 13.45419 13.01461 4.39360 0.004515 0.027395 0.028870 12.34255 1.05214 10.90420 0.148274 0.073889 0.011239 6.75410 5.62768 4.89660 -0.006934 0.050653 0.054984 3.78575 9.66828 9.48068 0.047347 -0.002185 -0.033301 12.11090 5.03734 7.33738 -0.018909 0.052383 0.007621 9.35800 10.57779 4.66499 -0.012853 0.023035 0.013368 3.80719 11.09763 6.71746 -0.007869 -0.030193 -0.001324 12.23802 4.87176 12.11376 0.008514 -0.009758 0.015168 12.59487 8.98607 10.07363 0.019310 -0.005281 0.009485 3.11410 6.24119 2.44006 -0.012835 0.005805 -0.012092 3.33847 10.49023 0.60452 -0.020193 -0.014651 -0.014241 12.31267 11.47169 12.63985 0.044201 0.054833 0.054162 7.80135 1.04924 10.17997 -0.068468 0.099025 -0.039633 4.82479 3.82361 7.98109 0.067396 -0.005684 0.082775 9.80339 5.74521 13.27531 -0.109795 0.024573 -0.084799 6.52219 8.41828 11.40324 0.099533 -0.087399 0.023239 10.98400 2.77411 2.61534 0.098201 -0.047746 -0.083121 12.00907 11.28802 5.04878 0.037654 0.076868 0.017148 1.50678 1.26907 4.57927 -0.135571 -0.126789 0.084089 10.41051 13.31811 10.30905 0.062476 0.028771 -0.034421 2.26016 3.71781 11.02487 -0.017373 -0.012390 -0.012226 1.23455 1.01152 10.83895 0.044943 -0.092102 0.024956 4.73818 4.43141 5.11737 0.110570 0.150028 0.042547 8.21644 7.44018 4.87813 -0.140653 -0.056222 0.077010 2.04833 8.10221 9.15102 0.136132 0.026681 -0.029517 5.96188 10.59535 9.38914 -0.156487 -0.122754 -0.045295 6.23302 1.43969 3.14814 -0.039243 0.030032 -0.056025 10.57883 5.66427 9.00582 0.041781 -0.011064 -0.028804 13.11859 4.90795 5.21551 -0.082598 0.061574 0.056156 8.82406 10.88036 6.93283 0.021312 -0.038771 -0.041193 10.29317 9.68660 2.71566 0.000804 0.003122 0.025228 1.35642 9.91306 11.91800 -0.009303 -0.026434 0.004168 1.04766 5.26799 0.46662 0.005322 0.032791 -0.009620 5.25198 10.36011 2.41376 -0.009732 -0.010865 -0.003554 5.40838 11.62099 4.54504 -0.000958 -0.005518 0.008310 2.23110 9.21220 6.18757 0.002733 0.010163 0.012945 2.08695 7.94002 4.05838 0.002859 0.006871 -0.005302 6.52444 11.56881 6.70195 -0.027385 -0.008326 -0.003395 7.54584 0.08798 7.70615 0.006216 -0.000295 0.008097 3.63164 1.72392 8.49563 0.037991 0.000414 0.001968 2.60399 13.15038 7.49498 0.011027 0.006486 -0.000628 5.40116 6.19106 9.69205 0.019583 0.014705 0.015358 8.97806 3.30208 11.85501 -0.009743 -0.016952 -0.009346 10.34020 7.69520 0.77637 -0.002723 0.008439 -0.011167 12.08773 9.43036 0.84421 -0.015781 -0.015700 0.001148 10.19555 11.48420 11.04249 0.014206 0.001063 -0.000047 8.45173 9.74126 10.94117 0.014484 0.016090 -0.011437 1.24664 11.84746 0.10512 -0.024709 -0.009842 -0.013787 1.80950 12.53628 2.42112 -0.006762 0.002835 0.009996 11.13878 13.06636 3.24728 0.028674 0.002085 0.013920 10.57853 12.27798 0.97897 0.008249 -0.001850 -0.005790 1.47809 1.83199 7.60928 -0.004306 -0.006054 0.013256 10.98475 12.22681 7.70647 0.005193 -0.002961 -0.013647 9.86355 1.11647 11.94089 0.030801 -0.004036 -0.012253 9.21861 1.89228 0.71022 -0.002279 0.002377 0.006684 13.34664 2.68096 1.64164 -0.024232 0.005545 0.020647 0.47929 1.85665 12.88709 -0.007558 -0.005593 -0.002583 9.01564 4.06776 1.18449 -0.007893 0.004044 0.012813 7.09582 5.24251 2.23021 0.018273 -0.013869 -0.011571 8.54117 4.13938 6.12523 0.003712 -0.003718 -0.015385 10.44515 2.90532 5.07011 -0.012487 0.010629 0.014606 7.29592 9.09972 7.22170 -0.038315 0.004117 0.024499 3.17041 6.15702 7.16633 0.028916 -0.011219 -0.025594 1.13406 10.14481 9.28966 0.024043 -0.018013 -0.003030 13.50822 12.13542 9.93840 -0.013026 -0.007036 -0.007449 3.60614 0.32686 11.53827 -0.030201 0.005156 -0.010467 4.77515 11.68225 11.03043 -0.011885 0.004174 -0.003389 13.29736 3.36707 11.21600 0.012601 0.010456 0.019281 11.57768 3.42805 9.42105 -0.047251 -0.011587 0.018308 1.18242 5.00952 6.92460 -0.035336 -0.007905 0.012218 2.91724 4.40281 8.57955 0.069374 0.015752 -0.042261 11.88556 7.28941 3.71999 -0.022620 0.018632 0.012480 9.78679 8.42438 8.21554 0.015204 -0.020690 -0.019717 7.84042 10.64533 2.44789 -0.006595 0.008506 0.005100 6.40639 12.53838 1.73131 0.005481 -0.014715 -0.004292 7.89415 1.43134 5.00425 -0.000021 -0.009746 -0.013381 9.33875 13.00162 5.72821 -0.017770 0.010840 -0.012835 4.02714 2.70267 3.03638 0.028214 -0.012289 -0.005086 2.85299 3.44555 0.96009 0.016877 -0.001517 0.010087 5.90885 1.54273 12.05168 -0.016220 0.010112 -0.002439 7.09974 0.86813 0.62345 0.002924 -0.000599 -0.011132 11.33886 6.63428 10.34612 0.007481 -0.002810 0.002491 3.78185 2.87457 12.20036 0.014337 -0.016875 0.005597 ----------------------------------------------------------------------------------- total drift: -0.012934 -0.041387 0.057885 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5963112956 eV energy without entropy= -1428.6448336510 energy(sigma->0) = -1428.61248541 d Force = 0.1666508E-01[-0.172E-01, 0.506E-01] d Energy = 0.1683297E-01-0.168E-03 d Force =-0.5863130E+02[-0.588E+02,-0.584E+02] d Ewald =-0.5863124E+02-0.603E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016833 1 .order -0.016665 -0.050560 0.017230 (g-gl).g = 0.599E-01 g.g = 0.597E-01 gl.gl = 0.123E+00 g(Force) = 0.597E-01 g(Stress)= 0.000E+00 ortho =-0.218E-03 gamma = 0.48657 trial = 0.84896 opt step = 0.63555 (harmonic = 0.63318) maximal distance =0.00692130 next E = -1428.598474 (d E = -0.01900) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1777917E-02 (-0.3046707E-01) number of electron 692.0000004 magnetization augmentation part 29.4845897 magnetization free energy = -0.142859809407E+04 energy without entropy= -0.142864686011E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.5028315E-03 (-0.8087635E-03) number of electron 692.0000004 magnetization augmentation part 29.4873473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8055 0.8055 free energy = -0.142859859690E+04 energy without entropy= -0.142864713327E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1247822E-03 (-0.3477719E-04) number of electron 692.0000004 magnetization augmentation part 29.4846340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2531 0.8927 1.6134 free energy = -0.142859847212E+04 energy without entropy= -0.142864709906E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.1959904E-04 (-0.3086319E-04) number of electron 692.0000004 magnetization augmentation part 29.4844512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2999 2.1400 0.8798 0.8798 free energy = -0.142859845252E+04 energy without entropy= -0.142864706681E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 5) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.3448382E-05 (-0.3098613E-05) number of electron 692.0000004 magnetization augmentation part 29.4844512 magnetization free energy = -0.142859844908E+04 energy without entropy= -0.142864710474E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1592 2 -55.2463 3 -55.2656 4 -57.1818 5 -55.1059 6 -55.3103 7 -55.3258 8 -55.2103 9 -57.2463 10 -57.2677 11 -55.3634 12 -54.4460 13 -54.3253 14 -55.8742 15 -54.3812 16 -54.4975 17 -55.6928 18 -54.2753 19 -54.3743 20 -55.4204 21 -54.4258 22 -54.2666 23 -57.4329 24 -55.5466 25 -55.5423 26 -57.4700 27 -55.4476 28 -55.5539 29 -55.5173 30 -55.3684 31 -57.4050 32 -57.4590 33 -55.3356 34 -54.1349 35 -54.0859 36 -55.4446 37 -53.8957 38 -54.1602 39 -55.5978 40 -54.1725 41 -54.3366 42 -55.2828 43 -54.2937 44 -54.1527 45 -57.3153 46 -55.3463 47 -55.4296 48 -57.3127 49 -55.2977 50 -55.4993 51 -55.2688 52 -55.2179 53 -56.9521 54 -57.5100 55 -55.3959 56 -54.2286 57 -54.3167 58 -55.7225 59 -54.2069 60 -54.3006 61 -55.9946 62 -54.3948 63 -54.5742 64 -55.4208 65 -54.6792 66 -54.5224 67 -57.2294 68 -55.4111 69 -55.4109 70 -57.2913 71 -55.2540 72 -55.3570 73 -55.4005 74 -55.3334 75 -57.3344 76 -57.1934 77 -55.3425 78 -54.2001 79 -54.2529 80 -55.7774 81 -54.1693 82 -54.2205 83 -56.4656 84 -55.0434 85 -55.0398 86 -56.0589 87 -55.1980 88 -54.6407 89 -57.8790 90 -55.6099 91 -55.6167 92 -57.7211 93 -55.4248 94 -55.4522 95 -55.4341 96 -55.4133 97 -57.3579 98 -57.3013 99 -55.4636 100 -54.5582 101 -54.4465 102 -55.8772 103 -54.3279 104 -54.5367 105 -55.4823 106 -53.8131 107 -53.8741 108 -53.6782 109 -54.0022 110 -54.0684 111 -70.2842 112 -70.6166 113 -70.9154 114 -70.8787 115 -70.7025 116 -70.5748 117 -70.6057 118 -70.7138 119 -71.1919 120 -70.8058 121 -77.2532 122 -75.8473 123 -75.8209 124 -75.9441 125 -76.0008 126 -76.8573 127 -76.1011 128 -76.1811 129 -76.1381 130 -76.1553 131 -77.3013 132 -76.0878 133 -75.9402 134 -75.5276 135 -75.7693 136 -77.1939 137 -75.8504 138 -76.0160 139 -76.0103 140 -75.8930 141 -77.1306 142 -76.6977 143 -76.4361 144 -76.0685 145 -75.9868 146 -37.9533 147 -38.0983 148 -37.6236 149 -37.6375 150 -37.7596 151 -37.7695 152 -37.4867 153 -37.5195 154 -37.7442 155 -37.6584 156 -38.4126 157 -38.2243 158 -37.2768 159 -37.4160 160 -36.9557 161 -37.2896 162 -37.3526 163 -37.4438 164 -37.5889 165 -37.4565 166 -38.2967 167 -38.1259 168 -37.2568 169 -37.7383 170 -37.4270 171 -37.4566 172 -37.6154 173 -37.7248 174 -38.0256 175 -37.8679 176 -38.1747 177 -38.2654 178 -37.2805 179 -37.6978 180 -37.3863 181 -37.2245 182 -37.8797 183 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0.026537 3.77399 2.86682 0.88365 0.067356 -0.038994 0.007956 4.30274 2.54827 13.09893 -0.088065 0.050488 0.001241 5.48797 1.81957 13.01853 0.071151 -0.046335 -0.021086 6.16284 1.41612 0.69982 -0.038513 0.015749 0.024198 12.12467 6.88529 10.95309 0.033226 0.014259 0.019292 3.41307 8.48994 1.83372 -0.001251 0.020205 0.036605 6.21541 2.14815 8.83317 0.025407 -0.000587 0.046414 8.44480 7.44428 12.36177 0.006492 -0.014236 -0.008563 13.45452 13.01479 4.39389 -0.002634 0.017194 0.014014 12.34287 1.05237 10.90395 0.106345 0.052696 0.014364 6.75395 5.62851 4.89658 -0.001235 0.024803 0.041750 3.78604 9.66793 9.48075 0.027284 0.007488 -0.023682 12.11009 5.03723 7.33708 -0.000495 0.041090 0.011611 9.35787 10.57775 4.66524 -0.008327 0.018983 0.005413 3.80627 11.09725 6.71767 0.009207 -0.018046 -0.006811 12.23775 4.87151 12.11359 0.008408 -0.009048 0.015641 12.59460 8.98620 10.07353 0.018735 -0.004053 0.007254 3.11420 6.24105 2.44006 -0.010714 0.004939 -0.007615 3.33870 10.49042 0.60463 -0.018139 -0.010462 -0.012741 12.31344 11.47242 12.63994 0.021909 0.030723 0.040820 7.80175 1.04907 10.18027 -0.051216 0.065904 -0.030760 4.82424 3.82379 7.98037 0.043264 0.000065 0.058891 9.80411 5.74507 13.27599 -0.073879 0.012562 -0.058937 6.52142 8.41823 11.40296 0.075097 -0.048958 0.017899 10.98529 2.77323 2.61547 0.055684 -0.022719 -0.067150 12.00882 11.28757 5.04899 0.026459 0.055269 0.007217 1.50721 1.26954 4.57903 -0.091964 -0.088223 0.056948 10.40932 13.31746 10.30937 0.034242 0.018750 -0.023922 2.26094 3.71821 11.02502 -0.013676 -0.014879 0.003356 1.23553 1.01169 10.83927 0.021985 -0.075433 0.014722 4.73760 4.43124 5.11768 0.078987 0.098190 0.022430 8.21732 7.44045 4.87738 -0.094600 -0.032496 0.059188 2.04690 8.10189 9.15136 0.089140 0.012732 -0.020444 5.96304 10.59553 9.38888 -0.119496 -0.077570 -0.022841 6.23286 1.43988 3.14793 -0.028821 0.022512 -0.038403 10.57837 5.66456 9.00602 0.033819 -0.014952 -0.014532 13.11903 4.90765 5.21527 -0.057542 0.041969 0.033770 8.82394 10.88066 6.93288 0.012970 -0.028772 -0.024543 10.29320 9.68646 2.71562 0.000470 0.004883 0.016474 1.35644 9.91334 11.91792 -0.007699 -0.026252 0.005108 1.04758 5.26779 0.46662 0.005502 0.030578 -0.008406 5.25261 10.36055 2.41329 -0.017269 -0.015317 0.004387 5.40905 11.62176 4.54490 -0.010529 -0.015461 0.008963 2.23044 9.21178 6.18801 0.012150 0.014531 0.003481 2.08625 7.93926 4.05851 0.012619 0.016289 -0.006554 6.52551 11.56828 6.70176 -0.038907 0.002822 0.000997 7.54805 0.08800 7.70615 -0.026920 -0.000444 0.006329 3.63059 1.72435 8.49582 0.046941 -0.007401 -0.001947 2.60190 13.15015 7.49497 0.038094 0.008256 -0.000544 5.40019 6.19147 9.69145 0.028762 0.006072 0.020172 8.97897 3.30161 11.85555 -0.020337 -0.006836 -0.015020 10.34024 7.69487 0.77667 -0.002861 0.014190 -0.015271 12.08877 9.43055 0.84500 -0.027693 -0.015267 -0.010676 10.19540 11.48452 11.04231 0.013346 -0.007010 0.005109 8.45066 9.74114 10.94058 0.027127 0.014575 -0.000213 1.24795 11.84730 0.10464 -0.039726 -0.005236 -0.003383 1.81148 12.53627 2.42142 -0.033970 0.002582 0.003927 11.13733 13.06661 3.24774 0.045064 -0.002183 0.003763 10.57640 12.27795 0.97867 0.037576 -0.001277 -0.000717 1.47910 1.83278 7.60912 -0.017471 -0.015458 0.012702 10.98354 12.22594 7.70665 0.021689 0.010118 -0.013444 9.86227 1.11620 11.94049 0.043976 0.001427 -0.002958 9.21670 1.89218 0.71057 0.025869 0.003523 0.000706 13.34786 2.68121 1.64199 -0.038514 0.000401 0.010198 0.48123 1.85674 12.88686 -0.033741 -0.005795 0.000817 9.01578 4.06773 1.18415 -0.008618 0.003399 0.018187 7.09493 5.24318 2.22992 0.027647 -0.020784 -0.004967 8.54114 4.13943 6.12557 0.003591 -0.003789 -0.019809 10.44612 2.90463 5.07047 -0.024880 0.018832 0.006045 7.29728 9.10037 7.22144 -0.049285 -0.005885 0.022938 3.16907 6.15634 7.16656 0.041633 0.000639 -0.023366 1.13316 10.14443 9.28930 0.033838 -0.006145 0.004050 13.50625 12.13545 9.93812 0.017713 -0.005571 -0.001764 3.60689 0.32712 11.53867 -0.036128 -0.001168 -0.015367 4.77703 11.68210 11.03096 -0.035651 0.005202 -0.010211 13.29695 3.36700 11.21611 0.015915 0.008822 0.013198 11.57576 3.42784 9.42117 -0.009544 -0.006161 0.012759 1.18294 5.00975 6.92426 -0.035759 -0.010929 0.017226 2.91924 4.40321 8.57958 0.022509 0.006233 -0.033505 11.88588 7.28919 3.71975 -0.022520 0.017790 0.013583 9.78658 8.42463 8.21578 0.014784 -0.019693 -0.018504 7.84050 10.64518 2.44778 -0.006019 0.010277 0.006521 6.40573 12.53852 1.73065 0.014196 -0.013599 0.006368 7.89411 1.43135 5.00434 0.000538 -0.009617 -0.012896 9.33927 13.00151 5.72878 -0.021280 0.010371 -0.018165 4.02663 2.70291 3.03668 0.030752 -0.013846 -0.010671 2.85164 3.44624 0.96009 0.032289 -0.010810 0.007924 5.90940 1.54239 12.05130 -0.022186 0.013757 0.005945 7.10116 0.86728 0.62342 -0.018583 0.011906 -0.008180 11.33770 6.63398 10.34529 0.022881 0.002442 0.014245 3.78133 2.87504 12.20002 0.020674 -0.021128 0.011471 ----------------------------------------------------------------------------------- total drift: -0.008929 -0.044686 0.055692 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5984490753 eV energy without entropy= -1428.6471047353 energy(sigma->0) = -1428.61466763 d Force = 0.2157990E-02[-0.153E-04, 0.433E-02] d Energy = 0.2137780E-02 0.202E-04 d Force = 0.1477777E+02[ 0.148E+02, 0.148E+02] d Ewald = 0.1477777E+02-0.150E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2218042E-01 (-0.5318635E+00) number of electron 692.0000002 magnetization augmentation part 29.5337896 magnetization free energy = -0.142857627211E+04 energy without entropy= -0.142862562398E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.9418651E-02 (-0.1485984E-01) number of electron 692.0000002 magnetization augmentation part 29.5343556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9382 0.9382 free energy = -0.142858569076E+04 energy without entropy= -0.142863511495E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1679603E-02 (-0.5449865E-03) number of electron 692.0000002 magnetization augmentation part 29.5402795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3460 0.9769 1.7152 free energy = -0.142858401115E+04 energy without entropy= -0.142863365928E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.2494982E-03 (-0.2952597E-03) number of electron 692.0000002 magnetization augmentation part 29.5400239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3738 2.1590 0.9812 0.9812 free energy = -0.142858376165E+04 energy without entropy= -0.142863356525E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.6140152E-05 (-0.4680985E-04) number of electron 692.0000002 magnetization augmentation part 29.5373986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 2.3139 1.0479 1.0479 0.9006 free energy = -0.142858376779E+04 energy without entropy= -0.142863383090E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.5126596E-05 (-0.7290643E-05) number of electron 692.0000002 magnetization augmentation part 29.5373986 magnetization free energy = -0.142858376267E+04 energy without entropy= -0.142863380481E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1610 2 -55.2461 3 -55.2649 4 -57.1835 5 -55.1064 6 -55.3118 7 -55.3285 8 -55.2107 9 -57.2460 10 -57.2648 11 -55.3501 12 -54.4319 13 -54.3120 14 -55.8723 15 -54.3686 16 -54.4828 17 -55.6896 18 -54.2613 19 -54.3552 20 -55.4080 21 -54.4116 22 -54.2512 23 -57.4289 24 -55.5326 25 -55.5286 26 -57.4722 27 -55.4330 28 -55.5383 29 -55.5018 30 -55.3547 31 -57.4054 32 -57.4549 33 -55.3369 34 -54.1382 35 -54.0871 36 -55.4490 37 -53.9022 38 -54.1591 39 -55.5942 40 -54.1538 41 -54.3152 42 -55.2663 43 -54.2750 44 -54.1294 45 -57.3163 46 -55.3413 47 -55.4222 48 -57.3163 49 -55.2911 50 -55.4992 51 -55.2657 52 -55.2108 53 -56.9609 54 -57.5188 55 -55.3936 56 -54.2205 57 -54.3029 58 -55.7268 59 -54.1943 60 -54.2859 61 -56.0083 62 -54.4130 63 -54.5849 64 -55.4364 65 -54.6926 66 -54.5395 67 -57.2312 68 -55.3899 69 -55.3895 70 -57.2874 71 -55.2331 72 -55.3351 73 -55.3789 74 -55.3121 75 -57.3245 76 -57.1820 77 -55.3186 78 -54.1774 79 -54.2269 80 -55.7617 81 -54.1449 82 -54.1922 83 -56.4546 84 -55.0444 85 -55.0383 86 -56.0573 87 -55.1999 88 -54.6428 89 -57.8755 90 -55.6057 91 -55.6125 92 -57.7309 93 -55.4229 94 -55.4504 95 -55.4296 96 -55.4092 97 -57.3573 98 -57.3039 99 -55.4631 100 -54.5576 101 -54.4445 102 -55.8743 103 -54.3297 104 -54.5337 105 -55.4725 106 -53.7991 107 -53.8552 108 -53.6631 109 -53.9891 110 -54.0510 111 -70.2906 112 -70.6145 113 -70.9121 114 -70.8651 115 -70.6959 116 -70.5936 117 -70.5921 118 -70.6949 119 -71.1944 120 -70.8000 121 -77.2830 122 -75.8521 123 -75.8257 124 -75.9478 125 -75.9990 126 -76.8861 127 -76.1123 128 -76.1974 129 -76.1558 130 -76.1682 131 -77.3297 132 -76.1036 133 -75.9694 134 -75.5437 135 -75.7499 136 -77.2057 137 -75.8834 138 -76.0293 139 -76.0148 140 -75.9098 141 -77.1400 142 -76.6933 143 -76.4640 144 -76.0745 145 -75.9974 146 -37.9724 147 -38.1312 148 -37.6203 149 -37.6302 150 -37.7545 151 -37.7625 152 -37.5138 153 -37.5025 154 -37.7730 155 -37.6465 156 -38.4063 157 -38.2221 158 -37.3232 159 -37.4316 160 -36.9975 161 -37.2967 162 -37.3522 163 -37.4214 164 -37.6051 165 -37.4441 166 -38.2919 167 -38.1332 168 -37.2741 169 -37.7208 170 -37.4371 171 -37.4418 172 -37.6724 173 -37.7449 174 -38.0777 175 -37.8954 176 -38.1763 177 -38.2663 178 -37.3037 179 -37.6696 180 -37.3975 181 -37.2017 182 -37.8826 183 -38.1102 184 -38.2303 185 -37.7541 186 -38.3448 187 -38.3694 188 -37.7294 189 -37.7573 190 -37.6289 191 -37.8205 192 -36.9154 193 -37.0350 194 -37.3746 195 -37.5796 196 -39.8730 197 -36.8534 E-fermi : -0.4041 XC(G=0): -7.3457 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0036 2.00000 2 -22.6954 2.00000 3 -22.6763 2.00000 4 -22.6597 2.00000 5 -22.6420 2.00000 6 -22.6129 2.00000 7 -22.5591 2.00000 8 -22.5517 2.00000 9 -22.5013 2.00000 10 -22.4805 2.00000 11 -22.4412 2.00000 12 -22.3993 2.00000 13 -22.3949 2.00000 14 -22.3078 2.00000 15 -22.2399 2.00000 16 -22.1484 2.00000 17 -22.1365 2.00000 18 -22.0053 2.00000 19 -21.9916 2.00000 20 -21.9460 2.00000 21 -21.9408 2.00000 22 -21.8939 2.00000 23 -21.8239 2.00000 24 -21.7515 2.00000 25 -21.4690 2.00000 26 -20.2813 2.00000 27 -19.9602 2.00000 28 -19.8874 2.00000 29 -19.8733 2.00000 30 -19.7906 2.00000 31 -19.7537 2.00000 32 -19.7201 2.00000 33 -19.6990 2.00000 34 -19.6587 2.00000 35 -19.3993 2.00000 36 -18.1643 2.00000 37 -18.1047 2.00000 38 -17.9888 2.00000 39 -17.9334 2.00000 40 -17.7488 2.00000 41 -17.2909 2.00000 42 -17.1458 2.00000 43 -17.1246 2.00000 44 -16.9833 2.00000 45 -16.9110 2.00000 46 -16.8517 2.00000 47 -16.7753 2.00000 48 -16.7044 2.00000 49 -16.6048 2.00000 50 -16.4095 2.00000 51 -16.0243 2.00000 52 -15.9581 2.00000 53 -15.8642 2.00000 54 -15.7630 2.00000 55 -15.6301 2.00000 56 -15.3705 2.00000 57 -15.2695 2.00000 58 -15.2501 2.00000 59 -15.0643 2.00000 60 -15.0072 2.00000 61 -14.9878 2.00000 62 -14.7932 2.00000 63 -14.7575 2.00000 64 -14.7315 2.00000 65 -14.4290 2.00000 66 -14.3341 2.00000 67 -14.3013 2.00000 68 -14.2297 2.00000 69 -14.2023 2.00000 70 -14.1865 2.00000 71 -14.0990 2.00000 72 -14.0515 2.00000 73 -14.0079 2.00000 74 -13.9774 2.00000 75 -13.9363 2.00000 76 -13.8766 2.00000 77 -13.7241 2.00000 78 -13.6577 2.00000 79 -13.4982 2.00000 80 -13.3919 2.00000 81 -13.0507 2.00000 82 -12.9335 2.00000 83 -12.8738 2.00000 84 -12.7631 2.00000 85 -12.6700 2.00000 86 -12.5596 2.00000 87 -12.5241 2.00000 88 -12.5104 2.00000 89 -12.4519 2.00000 90 -12.2929 2.00000 91 -12.1742 2.00000 92 -11.9976 2.00000 93 -11.9497 2.00000 94 -11.7411 2.00000 95 -11.6805 2.00000 96 -11.6339 2.00000 97 -11.4697 2.00000 98 -11.4558 2.00000 99 -11.3299 2.00000 100 -11.2111 2.00000 101 -11.1811 2.00000 102 -11.0810 2.00000 103 -11.0497 2.00000 104 -10.9932 2.00000 105 -10.9731 2.00000 106 -10.9118 2.00000 107 -10.8414 2.00000 108 -10.7004 2.00000 109 -10.6531 2.00000 110 -10.5809 2.00000 111 -10.5470 2.00000 112 -10.5325 2.00000 113 -10.4287 2.00000 114 -10.3815 2.00000 115 -10.3335 2.00000 116 -10.2730 2.00000 117 -10.2655 2.00000 118 -10.2105 2.00000 119 -10.1845 2.00000 120 -10.1124 2.00000 121 -10.0645 2.00000 122 -10.0122 2.00000 123 -9.9286 2.00000 124 -9.8087 2.00000 125 -9.7248 2.00000 126 -9.5780 2.00000 127 -9.4805 2.00000 128 -9.4320 2.00000 129 -9.3450 2.00000 130 -9.2350 2.00000 131 -9.1852 2.00000 132 -9.1292 2.00000 133 -9.1099 2.00000 134 -9.0510 2.00000 135 -8.9588 2.00000 136 -8.8679 2.00000 137 -8.8262 2.00000 138 -8.8081 2.00000 139 -8.7998 2.00000 140 -8.7130 2.00000 141 -8.6999 2.00000 142 -8.4769 2.00000 143 -8.4133 2.00000 144 -8.3527 2.00000 145 -8.2995 2.00000 146 -8.1404 2.00000 147 -8.1058 2.00000 148 -8.0697 2.00000 149 -8.0088 2.00000 150 -7.8997 2.00000 151 -7.8658 2.00000 152 -7.8497 2.00000 153 -7.8011 2.00000 154 -7.7885 2.00000 155 -7.7164 2.00000 156 -7.6730 2.00000 157 -7.6328 2.00000 158 -7.5793 2.00000 159 -7.5324 2.00000 160 -7.4265 2.00000 161 -7.3926 2.00000 162 -7.3476 2.00000 163 -7.2973 2.00000 164 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-------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3760.39214 119.85920 -2938.17628 -204.25887 2278.78665 1113.76724 Hartree 6030.72232 9692.20852 6554.28159 -326.99400 1164.56393 205.14826 E(xc) -2772.98483 -2775.03029 -2772.76674 0.98388 5.82532 4.87066 Local -10899.64724-18534.01206-12302.74619 558.73900 -3370.69305 -1239.99533 n-local -1261.35696 -1259.74966 -1258.79692 -8.26899 0.05629 -5.16514 augment 137.08392 139.40707 140.84893 -0.38125 2.25007 0.25803 Kinetic 11611.94909 11708.38260 11666.19845 -16.57142 -82.02754 -74.87864 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.8114642 -13.1202316 -15.3427655 3.2483552 -1.2383464 4.0050756 in kB -12.2685386 -8.5568070 -10.0063084 2.1185258 -0.8076299 2.6120468 external PRESSURE = -10.2772180 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are 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3.30259 11.85359 0.005523 -0.018858 0.004561 10.34001 7.69624 0.77535 -0.002754 -0.080512 0.066121 12.08509 9.42951 0.84256 0.020387 -0.005116 0.024827 10.19626 11.48345 11.04295 0.007718 0.074252 -0.060211 8.45441 9.74196 10.94212 -0.000241 0.003160 -0.017855 1.24313 11.84753 0.10578 0.034625 -0.013270 -0.027989 1.80512 12.53640 2.42077 -0.009576 -0.003751 -0.017926 11.14271 13.06590 3.24667 -0.057927 0.022054 0.043501 10.58330 12.27798 0.97943 -0.026515 0.004734 0.002140 1.47585 1.83018 7.60998 0.004434 -0.004235 0.008896 10.98747 12.22857 7.70571 -0.025942 -0.020681 -0.004599 9.86715 1.11696 11.94144 -0.042483 -0.022239 -0.031089 9.22261 1.89258 0.70969 -0.002240 -0.007184 -0.017280 13.34330 2.68059 1.64143 0.044090 0.017785 0.043231 0.47498 1.85629 12.88748 -0.008760 0.000156 0.012965 9.01511 4.06793 1.18566 0.009651 0.005021 -0.101873 7.09824 5.24071 2.23050 -0.017971 0.012881 -0.016891 8.54135 4.13916 6.12399 -0.007254 0.003245 0.094896 10.44270 2.90708 5.06975 0.023490 -0.012267 0.010729 7.29200 9.09846 7.22291 0.013167 0.028011 0.010952 3.17403 6.15813 7.16513 -0.020848 -0.031856 -0.015187 1.13670 10.14522 9.29037 -0.055865 -0.083729 -0.046533 13.51201 12.13519 9.93878 0.011600 -0.013360 -0.008938 3.60367 0.32641 11.53708 0.035294 0.058701 0.039879 4.77087 11.68268 11.02920 -0.019816 0.013399 -0.000410 13.29858 3.36748 11.21629 0.011283 -0.000898 -0.008157 11.58043 3.42818 9.42130 0.031032 0.001235 0.002080 1.18033 5.00877 6.92575 0.017956 0.057533 -0.110222 2.91482 4.40238 8.57832 -0.021732 -0.010791 -0.002928 11.88426 7.29038 3.72085 0.003570 0.000760 -0.031618 9.78765 8.42329 8.21451 -0.001614 -0.009706 0.010016 7.84009 10.64592 2.44829 -0.010004 -0.051130 -0.032548 6.40794 12.53768 1.73260 -0.010562 -0.003830 -0.016594 7.89423 1.43098 5.00364 -0.001123 0.054232 0.027507 9.33717 13.00217 5.72665 -0.003476 0.004475 0.003647 4.02905 2.70180 3.03552 -0.020678 0.017934 0.071288 2.85631 3.44406 0.96038 0.025097 -0.008048 0.013095 5.90719 1.54375 12.05252 0.037299 -0.024563 -0.078878 7.09680 0.86993 0.62322 0.024586 -0.013101 -0.008601 11.34153 6.63486 10.34797 -0.002892 -0.004038 -0.005544 3.78342 2.87307 12.20132 -0.055323 0.027769 -0.064888 ----------------------------------------------------------------------------------- total drift: -0.006316 -0.042606 0.056126 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5837626683 eV energy without entropy= -1428.6338048117 energy(sigma->0) = -1428.60044338 d Force =-0.1499021E-01[-0.637E-01, 0.337E-01] d Energy =-0.1468641E-01-0.304E-03 d Force =-0.5945627E+02[-0.597E+02,-0.593E+02] d Ewald =-0.5945609E+02-0.182E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.014686 1 .order 0.014990 -0.033705 0.063685 (g-gl).g = 0.455E-01 g.g = 0.461E-01 gl.gl = 0.597E-01 g(Force) = 0.461E-01 g(Stress)= 0.000E+00 ortho = 0.715E-04 gamma = 0.76320 trial = 0.73024 opt step = 0.25583 (harmonic = 0.25272) maximal distance =0.00241854 next E = -1428.604366 (d E = -0.00592) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1745703E-01 (-0.2241761E+00) number of electron 692.0000003 magnetization augmentation part 29.5059719 magnetization free energy = -0.142860122483E+04 energy without entropy= -0.142865094537E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.3963450E-02 (-0.6374802E-02) number of electron 692.0000003 magnetization augmentation part 29.5061919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9143 0.9143 free energy = -0.142860518828E+04 energy without entropy= -0.142865489694E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.7263348E-03 (-0.2267783E-03) number of electron 692.0000003 magnetization augmentation part 29.5019927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 0.9799 1.6818 free energy = -0.142860446194E+04 energy without entropy= -0.142865409471E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1078933E-03 (-0.1281850E-03) number of electron 692.0000003 magnetization augmentation part 29.5019385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 2.1453 0.9849 0.9849 free energy = -0.142860435405E+04 energy without entropy= -0.142865394693E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 5) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.5774826E-05 (-0.1943697E-04) number of electron 692.0000003 magnetization augmentation part 29.5037704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 2.3078 1.0314 1.0314 0.9452 free energy = -0.142860435983E+04 energy without entropy= -0.142865386733E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 6) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.1815417E-05 (-0.2855404E-05) number of electron 692.0000003 magnetization augmentation part 29.5037704 magnetization free energy = -0.142860435801E+04 energy without entropy= -0.142865390848E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1591 2 -55.2452 3 -55.2642 4 -57.1817 5 -55.1049 6 -55.3096 7 -55.3256 8 -55.2095 9 -57.2448 10 -57.2650 11 -55.3559 12 -54.4386 13 -54.3180 14 -55.8705 15 -54.3740 16 -54.4898 17 -55.6896 18 -54.2687 19 -54.3664 20 -55.4147 21 -54.4193 22 -54.2594 23 -57.4319 24 -55.5420 25 -55.5377 26 -57.4712 27 -55.4427 28 -55.5487 29 -55.5122 30 -55.3640 31 -57.4064 32 -57.4584 33 -55.3373 34 -54.1372 35 -54.0874 36 -55.4471 37 -53.8990 38 -54.1608 39 -55.5972 40 -54.1666 41 -54.3297 42 -55.2778 43 -54.2880 44 -54.1455 45 -57.3168 46 -55.3448 47 -55.4273 48 -57.3153 49 -55.2956 50 -55.4993 51 -55.2678 52 -55.2156 53 -56.9560 54 -57.5132 55 -55.3957 56 -54.2264 57 -54.3128 58 -55.7249 59 -54.2034 60 -54.2960 61 -56.0012 62 -54.4028 63 -54.5796 64 -55.4280 65 -54.6855 66 -54.5303 67 -57.2309 68 -55.4033 69 -55.4029 70 -57.2912 71 -55.2462 72 -55.3485 73 -55.3920 74 -55.3254 75 -57.3300 76 -57.1882 77 -55.3309 78 -54.1891 79 -54.2410 80 -55.7688 81 -54.1579 82 -54.2077 83 -56.4619 84 -55.0438 85 -55.0391 86 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-37.5951 165 -37.4525 166 -38.2948 167 -38.1284 168 -37.2632 169 -37.7327 170 -37.4312 171 -37.4510 172 -37.6378 173 -37.7343 174 -38.0464 175 -37.8802 176 -38.1738 177 -38.2642 178 -37.2847 179 -37.6845 180 -37.3865 181 -37.2124 182 -37.8804 183 -38.1216 184 -38.1932 185 -37.7651 186 -38.3360 187 -38.3669 188 -37.7150 189 -37.7564 190 -37.6109 191 -37.8209 192 -36.9012 193 -37.0504 194 -37.3568 195 -37.5880 196 -39.8665 197 -36.8377 E-fermi : -0.4078 XC(G=0): -7.3483 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9872 2.00000 2 -22.6580 2.00000 3 -22.6517 2.00000 4 -22.6277 2.00000 5 -22.6160 2.00000 6 -22.5782 2.00000 7 -22.5446 2.00000 8 -22.5360 2.00000 9 -22.4692 2.00000 10 -22.4502 2.00000 11 -22.4011 2.00000 12 -22.3916 2.00000 13 -22.3571 2.00000 14 -22.2747 2.00000 15 -22.2310 2.00000 16 -22.1075 2.00000 17 -22.0934 2.00000 18 -21.9841 2.00000 19 -21.9415 2.00000 20 -21.8918 2.00000 21 -21.8908 2.00000 22 -21.8749 2.00000 23 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-204.61862 2268.35120 1114.01944 Hartree 6025.68588 9676.92714 6539.81731 -325.39663 1160.02129 205.82308 E(xc) -2772.08566 -2774.22869 -2771.99173 0.98036 5.80241 4.87237 Local -10902.39072-18499.14785-12264.73053 556.85817 -3356.91422 -1240.97260 n-local -1259.57358 -1258.47346 -1257.56369 -8.16442 0.01553 -5.12162 augment 137.04155 139.43300 140.87873 -0.37690 2.26788 0.26207 Kinetic 11602.63646 11705.21208 11663.96194 -16.85095 -81.26973 -75.13746 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -23.0336682 -16.4548251 -19.0403034 2.4310088 -1.7256411 3.7452763 in kB -15.0221932 -10.7315760 -12.4177840 1.5854654 -1.1254358 2.4426098 external PRESSURE = -12.7238510 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal 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12.20048 -0.005687 -0.004287 -0.014665 ----------------------------------------------------------------------------------- total drift: -0.012559 -0.042511 0.057469 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6043580096 eV energy without entropy= -1428.6539084772 energy(sigma->0) = -1428.62087483 d Force = 0.2071689E-01[ 0.602E-04, 0.414E-01] d Energy = 0.2059534E-01 0.122E-03 d Force = 0.3867079E+02[ 0.386E+02, 0.388E+02] d Ewald = 0.3867074E+02 0.498E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4832828E-03 (-0.5228174E-01) number of electron 692.0000004 magnetization augmentation part 29.5045220 magnetization free energy = -0.142860484311E+04 energy without entropy= -0.142865416001E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.1153985E-02 (-0.1512125E-02) number of electron 692.0000004 magnetization augmentation part 29.5067559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9131 0.9131 free energy = -0.142860599709E+04 energy without entropy= -0.142865517147E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1146903E-03 (-0.5825615E-04) number of electron 692.0000004 magnetization augmentation part 29.5067387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 1.0485 1.6961 free energy = -0.142860588240E+04 energy without entropy= -0.142865505596E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.3933853E-04 (-0.2138732E-04) number of electron 692.0000004 magnetization augmentation part 29.5056479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 2.2019 0.9145 0.9145 free energy = -0.142860584306E+04 energy without entropy= -0.142865492672E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 5) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.1849781E-05 (-0.4347358E-05) number of electron 692.0000004 magnetization augmentation part 29.5056479 magnetization free energy = -0.142860584121E+04 energy without entropy= -0.142865491356E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1608 2 -55.2456 3 -55.2642 4 -57.1831 5 -55.1035 6 -55.3095 7 -55.3258 8 -55.2079 9 -57.2454 10 -57.2667 11 -55.3579 12 -54.4394 13 -54.3196 14 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13.38157 0.96514 8.79038 -0.002113 -0.012874 -0.016340 12.21642 0.20295 8.76471 0.003962 -0.009775 0.002506 11.84973 12.89276 7.67471 0.037362 0.021843 -0.004263 11.52006 0.30903 10.05912 0.117729 0.050997 -0.012641 0.04538 1.49130 10.20404 0.030457 0.002315 0.013987 11.98306 1.47379 12.21760 0.027729 0.021251 0.020216 10.63268 1.48736 12.61582 0.034307 0.000013 -0.010556 10.26770 1.93136 0.41445 0.014689 0.014734 0.013306 11.23776 2.39677 1.30411 0.029195 -0.016473 -0.085171 12.58434 2.36284 0.92840 -0.034778 0.010544 0.023997 12.95746 1.89383 13.14292 -0.028549 -0.005439 -0.002110 9.83466 3.38702 3.06230 0.041892 -0.023038 -0.010897 8.88473 4.02985 2.26197 -0.020385 0.012170 -0.009404 7.81530 4.70864 2.85390 -0.004690 0.001058 0.020591 7.68323 4.75113 4.24076 0.004269 -0.001338 -0.007080 8.63092 4.09217 5.03786 -0.007451 0.002515 0.003325 9.69407 3.40936 4.45812 -0.010194 0.008608 0.002200 5.44152 5.37862 5.40552 -0.085439 -0.117505 -0.032045 5.16336 6.51911 6.35257 -0.008322 0.005178 0.011693 6.27312 7.37247 6.34479 -0.012930 -0.004377 0.010336 7.21858 6.88212 5.31736 0.015913 0.011106 0.019815 6.41821 8.45156 7.21444 -0.023989 -0.015465 -0.006902 5.34660 8.65936 8.07266 0.006208 -0.003290 -0.013304 4.19229 7.87521 8.03052 -0.001050 -0.000636 -0.007173 4.06853 6.77224 7.18218 0.025171 0.001111 -0.016650 3.18820 8.50070 8.93993 0.052153 0.012234 -0.022749 5.14504 9.75794 9.04762 0.081430 0.077273 0.023923 3.07681 10.78982 10.01489 0.026510 0.009752 0.001713 1.71208 10.94318 9.74584 -0.016686 0.008387 -0.007667 1.04083 12.11176 10.09803 0.028894 -0.004850 -0.007054 1.74169 13.19408 10.63743 0.002534 -0.054503 -0.021529 3.07316 12.99765 11.02323 -0.002066 0.003467 -0.000992 3.73295 11.80096 10.73906 -0.039331 0.006663 -0.018104 1.49575 3.64550 10.05582 -0.066138 -0.029074 -0.057408 0.09366 3.06707 10.20682 0.021237 -0.002932 0.042777 12.63661 3.59423 9.21996 -0.035888 0.032495 -0.058308 13.03366 4.31012 8.14106 -0.010218 -0.022395 0.042608 0.90595 4.53312 7.86429 -0.012865 -0.008552 0.014098 1.86219 4.18780 8.75697 0.056953 0.017787 -0.037188 11.13690 5.87041 7.92936 -0.003130 0.025110 0.004908 10.92665 6.99667 7.01367 0.005848 -0.005161 0.000350 11.57322 6.71295 5.80179 0.004630 -0.005231 0.012334 12.36482 5.46999 5.99150 0.019885 0.005043 -0.026100 11.44756 7.53928 4.68743 -0.014233 0.009094 0.007436 10.68551 8.68449 4.90165 -0.003929 -0.007634 0.002262 10.16126 9.01529 6.15326 -0.009524 -0.003758 -0.008852 10.24004 8.17791 7.25426 -0.000512 0.006976 -0.016454 9.38172 10.26305 6.02824 0.002051 -0.012815 0.004535 10.15076 9.66827 3.92322 0.002985 0.005289 -0.043048 8.65927 11.69533 4.14519 -0.010426 0.017613 0.003161 7.86106 11.58321 3.00211 -0.002333 -0.004410 -0.001642 7.06353 12.65322 2.59258 0.011952 -0.004831 0.014034 7.06520 0.37007 3.33896 -0.013279 0.001401 -0.016281 7.90761 0.49567 4.44932 0.001247 0.007444 0.007867 8.70453 12.90708 4.84752 -0.004749 -0.008006 -0.007540 5.61022 1.72900 1.94566 -0.000877 -0.006622 -0.054144 4.41958 2.45471 2.04936 0.001746 -0.002287 0.012704 3.77631 2.86556 0.88438 0.018594 -0.009916 -0.002657 4.30202 2.54848 13.09906 0.004288 -0.005783 0.010622 5.48816 1.81924 13.01833 0.005684 -0.007548 0.013332 6.16146 1.41654 0.70050 -0.029973 0.011141 0.011763 12.12659 6.88580 10.95430 0.017566 -0.005371 0.017632 3.41204 8.49013 1.83390 -0.019782 -0.011258 -0.032078 6.21607 2.14800 8.83517 -0.027796 0.027154 -0.009378 8.44524 7.44445 12.36134 0.006657 -0.012052 -0.008353 13.45421 13.01536 4.39441 -0.009522 -0.008904 0.020634 12.34686 1.05399 10.90411 -0.058429 -0.040694 -0.035015 6.75443 5.62832 4.89795 -0.002711 -0.001973 0.012505 3.78714 9.66838 9.47953 -0.031309 -0.020090 -0.015162 12.11097 5.03901 7.33812 0.012211 0.013415 -0.013024 9.35789 10.57844 4.66551 0.015885 -0.015354 -0.002026 3.80720 11.09686 6.71777 -0.007398 -0.010103 0.014479 12.23852 4.87143 12.11457 0.009175 -0.008237 0.013961 12.59582 8.98611 10.07386 0.018422 0.002640 0.004862 3.11349 6.24111 2.43975 -0.012702 0.003604 -0.009867 3.33748 10.48972 0.60373 -0.009447 0.016080 -0.017096 12.31351 11.47265 12.64116 -0.012340 -0.030486 -0.063458 7.80065 1.04920 10.17946 -0.015210 0.013310 -0.009008 4.82492 3.82438 7.98214 -0.021046 0.013701 -0.004841 9.80267 5.74484 13.27470 0.012256 -0.010640 0.007869 6.52389 8.41892 11.40353 0.018634 0.019900 -0.001191 10.98580 2.77370 2.61353 -0.040408 0.045149 0.080857 12.00878 11.28815 5.04847 -0.005691 0.005018 -0.002382 1.50572 1.26780 4.57988 -0.005672 -0.008893 0.006086 10.41110 13.31873 10.30837 -0.080772 -0.024557 0.023077 2.25880 3.71700 11.02399 0.049157 -0.008530 0.072200 1.23476 1.00903 10.83971 -0.011047 0.052392 0.027637 4.73850 4.43109 5.11681 0.064994 0.062844 0.011270 8.21496 7.44021 4.87961 0.030010 0.026301 0.001496 2.04985 8.10185 9.15054 -0.081047 -0.041160 0.010797 5.96006 10.59586 9.38983 -0.049341 -0.020259 -0.005862 6.23234 1.44009 3.14678 0.030360 -0.015571 0.050612 10.58023 5.66335 9.00594 0.009170 -0.013925 0.032548 13.11782 4.90841 5.21509 -0.015499 0.008512 0.005119 8.82411 10.87959 6.93252 -0.012645 0.002700 0.015033 10.29337 9.68687 2.71509 -0.004623 0.006703 0.032049 1.35605 9.91233 11.91798 -0.005188 0.004794 -0.007261 1.04780 5.26854 0.46661 -0.002910 -0.020227 0.012010 5.25128 10.35947 2.41386 0.003834 -0.002885 -0.017955 5.40789 11.62014 4.54534 0.010907 0.001549 -0.002882 2.23168 9.21287 6.18770 0.003271 0.008174 0.007895 2.08749 7.94083 4.05817 -0.008135 -0.001535 -0.000979 6.52324 11.56838 6.70174 0.005565 -0.020419 -0.008583 7.54412 0.08787 7.70642 0.022089 -0.001610 0.008636 3.63314 1.72424 8.49593 -0.008743 0.031575 0.019991 2.60612 13.15089 7.49499 -0.029163 0.003130 0.001383 5.40260 6.19139 9.69303 0.003312 0.020428 0.001150 8.97704 3.30177 11.85430 0.004238 -0.016910 0.003852 10.34004 7.69499 0.77640 -0.004638 -0.007570 0.001207 12.08656 9.42966 0.84380 -0.000777 -0.012055 0.012182 10.19619 11.48462 11.04209 0.008562 0.003540 -0.005631 8.45311 9.74188 10.94117 0.006526 0.009095 -0.014695 1.24506 11.84717 0.10487 0.005266 -0.010810 -0.022145 1.80743 12.53634 2.42097 0.006566 -0.000533 -0.004408 11.14037 13.06643 3.24773 -0.012560 0.011408 0.023919 10.58040 12.27799 0.97907 -0.030506 -0.000502 -0.011594 1.47714 1.83109 7.60992 0.016920 0.006657 0.006091 10.98571 12.22727 7.70585 -0.010684 -0.009417 -0.005346 9.86519 1.11638 11.94059 -0.016810 -0.015519 -0.026793 9.22022 1.89237 0.70994 -0.022417 -0.004799 -0.002494 13.34523 2.68109 1.64236 -0.003560 0.005677 0.020654 0.47726 1.85639 12.88733 0.004672 -0.002767 0.005154 9.01537 4.06795 1.18420 -0.004962 0.004726 -0.017013 7.09698 5.24164 2.22993 -0.006098 0.004184 -0.018786 8.54124 4.13925 6.12538 0.002328 -0.002670 0.008969 10.44413 2.90612 5.07034 -0.003833 0.005926 0.003962 7.29373 9.09957 7.22277 0.008576 0.024710 0.011614 3.17222 6.15693 7.16520 -0.010110 -0.024111 -0.015180 1.13505 10.14382 9.28943 0.001813 -0.024890 -0.011651 13.50968 12.13506 9.93832 -0.018601 -0.009249 -0.010632 3.60490 0.32736 11.53797 -0.009488 0.017069 0.004765 4.77296 11.68264 11.02986 0.009288 0.007606 0.004431 13.29822 3.36741 11.21637 0.013217 -0.006263 -0.010723 11.57829 3.42790 9.42151 0.031008 -0.000986 0.007339 1.18108 5.00964 6.92419 -0.001523 0.017816 -0.035321 2.91720 4.40279 8.57824 -0.063003 -0.017973 -0.001162 11.88464 7.29016 3.72024 -0.004443 0.004372 -0.014285 9.78741 8.42344 8.21486 -0.004147 -0.007105 0.016940 7.84006 10.64522 2.44783 -0.006230 -0.002749 -0.001336 6.40703 12.53778 1.73160 0.000777 -0.007755 -0.006525 7.89417 1.43155 5.00402 0.000866 0.006871 0.000415 9.33773 13.00210 5.72737 -0.003302 0.008796 0.005369 4.02826 2.70226 3.03663 0.006911 0.000957 0.023804 2.85495 3.44482 0.96054 0.000640 0.007853 0.015062 5.90822 1.54310 12.05121 -0.002303 0.000282 -0.012647 7.09881 0.86874 0.62306 0.023311 -0.013248 -0.007654 11.34008 6.63444 10.34688 0.006414 -0.000918 0.001232 3.78222 2.87390 12.20024 -0.009378 -0.001360 -0.012054 ----------------------------------------------------------------------------------- total drift: -0.017745 -0.044605 0.065423 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6058412147 eV energy without entropy= -1428.6549135645 energy(sigma->0) = -1428.62219866 d Force = 0.1476633E-02[-0.237E-02, 0.533E-02] d Energy = 0.1483205E-02-0.657E-05 d Force =-0.6338102E+01[-0.636E+01,-0.632E+01] d Ewald =-0.6338097E+01-0.508E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001483 1 .order -0.001477 -0.005326 0.002373 (g-gl).g = 0.855E-02 g.g = 0.841E-02 gl.gl = 0.461E-01 g(Force) = 0.841E-02 g(Stress)= 0.000E+00 ortho =-0.127E-03 gamma = 0.18550 trial = 0.63536 opt step = 0.43954 (harmonic = 0.43954) maximal distance =0.00205910 next E = -1428.606200 (d E = -0.00184) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2731829E-03 (-0.4963093E-02) number of electron 692.0000003 magnetization augmentation part 29.5059261 magnetization free energy = -0.142860611625E+04 energy without entropy= -0.142865518483E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.1017583E-03 (-0.1411707E-03) number of electron 692.0000003 magnetization augmentation part 29.5052182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9035 0.9035 free energy = -0.142860621801E+04 energy without entropy= -0.142865532806E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1134405E-04 (-0.6014402E-05) number of electron 692.0000003 magnetization augmentation part 29.5051734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3340 1.0942 1.5738 free energy = -0.142860620666E+04 energy without entropy= -0.142865528321E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 4) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.4114110E-05 (-0.1823358E-05) number of electron 692.0000003 magnetization augmentation part 29.5051734 magnetization free energy = -0.142860620255E+04 energy without entropy= -0.142865527870E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1603 2 -55.2463 3 -55.2649 4 -57.1827 5 -55.1046 6 -55.3103 7 -55.3266 8 -55.2092 9 -57.2457 10 -57.2667 11 -55.3585 12 -54.4402 13 -54.3202 14 -55.8729 15 -54.3760 16 -54.4911 17 -55.6903 18 -54.2690 19 -54.3656 20 -55.4150 21 -54.4193 22 -54.2589 23 -57.4308 24 -55.5428 25 -55.5383 26 -57.4743 27 -55.4435 28 -55.5495 29 -55.5131 30 -55.3645 31 -57.4067 32 -57.4589 33 -55.3369 34 -54.1370 35 -54.0873 36 -55.4478 37 -53.9002 38 -54.1604 39 -55.5938 40 -54.1597 41 -54.3237 42 -55.2720 43 -54.2827 44 -54.1380 45 -57.3166 46 -55.3459 47 -55.4279 48 -57.3123 49 -55.2963 50 -55.5010 51 -55.2687 52 -55.2163 53 -56.9603 54 -57.5160 55 -55.3913 56 -54.2230 57 -54.3076 58 -55.7226 59 -54.1971 60 -54.2898 61 -56.0044 62 -54.4077 63 -54.5831 64 -55.4329 65 -54.6893 66 -54.5347 67 -57.2314 68 -55.4058 69 -55.4052 70 -57.2948 71 -55.2476 72 -55.3505 73 -55.3938 74 -55.3270 75 -57.3349 76 -57.1850 77 -55.3289 78 -54.1882 79 -54.2375 80 -55.7686 81 -54.1542 82 -54.2044 83 -56.4631 84 -55.0447 85 -55.0403 86 -56.0578 87 -55.1967 88 -54.6398 89 -57.8798 90 -55.6100 91 -55.6168 92 -57.7267 93 -55.4255 94 -55.4532 95 -55.4342 96 -55.4128 97 -57.3591 98 -57.3036 99 -55.4640 100 -54.5582 101 -54.4458 102 -55.8772 103 -54.3297 104 -54.5357 105 -55.4768 106 -53.8033 107 -53.8631 108 -53.6692 109 -53.9937 110 -54.0570 111 -70.2859 112 -70.6174 113 -70.9186 114 -70.8773 115 -70.7026 116 -70.5784 117 -70.6099 118 -70.7075 119 -71.1980 120 -70.8070 121 -77.2682 122 -75.8510 123 -75.8230 124 -75.9444 125 -76.0014 126 -76.8739 127 -76.0989 128 -76.1937 129 -76.1458 130 -76.1596 131 -77.3208 132 -76.0944 133 -75.9456 134 -75.5495 135 -75.7683 136 -77.2003 137 -75.8565 138 -76.0263 139 -76.0223 140 -75.8865 141 -77.1373 142 -76.6978 143 -76.4475 144 -76.0718 145 -75.9906 146 -37.9605 147 -38.1136 148 -37.6240 149 -37.6366 150 -37.7577 151 -37.7677 152 -37.4959 153 -37.5172 154 -37.7566 155 -37.6607 156 -38.4144 157 -38.2265 158 -37.2916 159 -37.4251 160 -36.9715 161 -37.2940 162 -37.3502 163 -37.4343 164 -37.5943 165 -37.4542 166 -38.2995 167 -38.1334 168 -37.2668 169 -37.7329 170 -37.4251 171 -37.4512 172 -37.6402 173 -37.7396 174 -38.0471 175 -37.8840 176 -38.1822 177 -38.2713 178 -37.2847 179 -37.6872 180 -37.3830 181 -37.2156 182 -37.8797 183 -38.1148 184 -38.1965 185 -37.7495 186 -38.3392 187 -38.3730 188 -37.7120 189 -37.7563 190 -37.6106 191 -37.8231 192 -36.8973 193 -37.0522 194 -37.3514 195 -37.5876 196 -39.8686 197 -36.8362 E-fermi : -0.4043 XC(G=0): -7.3481 alpha+bet : -6.1879 k-point 1 : 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0.015306 -0.003054 0.014293 3.41222 8.49009 1.83385 -0.017859 -0.006664 -0.020262 6.21581 2.14796 8.83473 -0.010133 0.021379 0.005653 8.44517 7.44448 12.36146 0.005621 -0.011122 -0.009884 13.45420 13.01520 4.39422 -0.005250 -0.001175 0.021467 12.34595 1.05363 10.90418 -0.013509 -0.017964 -0.029378 6.75432 5.62824 4.89769 0.001566 0.003508 0.015172 3.78682 9.66837 9.47980 -0.011786 -0.015382 -0.017923 12.11093 5.03865 7.33793 0.006674 0.018791 -0.004094 9.35789 10.57831 4.66538 0.010962 -0.007621 0.003869 3.80721 11.09702 6.71765 -0.009569 -0.013284 0.014156 12.23839 4.87149 12.11437 0.009483 -0.007855 0.014595 12.59559 8.98609 10.07381 0.018601 0.003509 0.003712 3.11364 6.24115 2.43982 -0.012934 0.000455 -0.008520 3.33772 10.48985 0.60393 -0.012933 0.008238 -0.017540 12.31336 11.47249 12.64091 -0.001773 -0.014866 -0.037254 7.80068 1.04946 10.17951 -0.006996 -0.004086 -0.004892 4.82503 3.82415 7.98202 -0.022776 0.018054 -0.004954 9.80263 5.74500 13.27468 0.016975 -0.014090 0.012351 6.52363 8.41854 11.40350 0.014325 0.029578 -0.002071 10.98549 2.77372 2.61383 -0.016186 0.028488 0.048578 12.00897 11.28831 5.04860 -0.012856 -0.006875 -0.005357 1.50571 1.26787 4.57990 0.003943 -0.001226 -0.000954 10.41102 13.31859 10.30850 -0.058277 -0.015328 0.013829 2.25919 3.71721 11.02428 0.024723 -0.010379 0.040413 1.23480 1.00952 10.83954 -0.006513 0.022600 0.025166 4.73868 4.43156 5.11708 0.032724 0.022714 -0.000691 8.21508 7.44008 4.87936 0.025486 0.025565 0.003292 2.04968 8.10200 9.15062 -0.060351 -0.035421 0.007271 5.96020 10.59541 9.38952 -0.027181 0.006712 0.006566 6.23243 1.44006 3.14705 0.019099 -0.010915 0.026604 10.57991 5.66358 9.00586 0.013552 -0.015863 0.027358 13.11785 4.90842 5.21534 -0.007202 0.002212 -0.007668 8.82414 10.87973 6.93253 -0.011243 -0.000046 0.012082 10.29331 9.68680 2.71533 -0.001163 0.006075 0.013734 1.35614 9.91246 11.91800 -0.005826 0.001640 -0.006309 1.04778 5.26848 0.46658 -0.001897 -0.014705 0.009805 5.25145 10.35962 2.41383 0.000834 -0.004112 -0.013847 5.40802 11.62036 4.54528 0.006806 -0.002016 -0.001129 2.23153 9.21271 6.18768 0.003604 0.008371 0.007761 2.08735 7.94062 4.05821 -0.004895 0.001632 -0.001136 6.52349 11.56851 6.70180 0.002487 -0.020789 -0.008867 7.54461 0.08790 7.70636 0.010416 -0.001978 0.007617 3.63283 1.72412 8.49583 -0.003126 0.027983 0.017892 2.60555 13.15076 7.49499 -0.013001 0.005047 0.001214 5.40224 6.19133 9.69279 0.008284 0.017831 0.005028 8.97730 3.30183 11.85447 -0.000574 -0.015189 0.000206 10.34008 7.69510 0.77634 -0.004078 -0.010979 0.004834 12.08684 9.42982 0.84391 -0.003834 -0.011923 0.009055 10.19604 11.48447 11.04223 0.009384 0.008863 -0.009226 8.45276 9.74174 10.94115 0.009878 0.009551 -0.012124 1.24543 11.84724 0.10492 -0.000442 -0.009986 -0.019097 1.80799 12.53633 2.42104 -0.003197 -0.000236 -0.004131 11.14001 13.06641 3.24762 -0.006030 0.009892 0.022102 10.57991 12.27798 0.97903 -0.016714 -0.000069 -0.008001 1.47739 1.83133 7.60976 0.008797 0.001073 0.007740 10.98546 12.22714 7.70600 -0.005988 -0.006831 -0.006836 9.86482 1.11641 11.94066 -0.007499 -0.012824 -0.022426 9.21977 1.89236 0.71004 -0.010717 -0.003450 -0.003434 13.34555 2.68106 1.64219 -0.005468 0.005877 0.021020 0.47781 1.85645 12.88725 -0.004364 -0.003119 0.005190 9.01543 4.06790 1.18435 -0.004204 0.004436 -0.018850 7.09670 5.24185 2.22999 -0.000643 0.000089 -0.015806 8.54123 4.13928 6.12526 0.001500 -0.002271 0.012449 10.44438 2.90593 5.07030 -0.005119 0.006532 0.005159 7.29425 9.09961 7.22252 -0.002551 0.018947 0.013845 3.17178 6.15694 7.16546 -0.000928 -0.020032 -0.016829 1.13485 10.14409 9.28951 0.001901 -0.027503 -0.012294 13.50924 12.13515 9.93833 -0.008360 -0.008920 -0.008719 3.60516 0.32721 11.53801 -0.009957 0.017956 0.004587 4.77355 11.68254 11.03001 -0.002721 0.007724 0.001009 13.29801 3.36734 11.21631 0.013625 -0.002798 -0.005891 11.57802 3.42792 9.42142 0.022939 -0.001822 0.007945 1.18137 5.00957 6.92437 -0.006372 0.016283 -0.032728 2.91735 4.40283 8.57852 -0.041572 -0.012406 -0.007797 11.88485 7.28999 3.72021 -0.007236 0.006687 -0.010573 9.78727 8.42366 8.21501 -0.000093 -0.009936 0.009110 7.84015 10.64529 2.44787 -0.006610 -0.005341 -0.003109 6.40687 12.53792 1.73152 0.002247 -0.008460 -0.005024 7.89416 1.43145 5.00405 0.000527 0.008562 0.000645 9.33798 13.00199 5.72757 -0.006859 0.008633 0.000584 4.02802 2.70234 3.03652 0.008677 -0.000204 0.022036 2.85443 3.44502 0.96043 0.009483 0.002452 0.013481 5.90835 1.54303 12.05137 -0.002028 0.000253 -0.016042 7.09906 0.86858 0.62315 0.015123 -0.008274 -0.007827 11.33976 6.63439 10.34668 0.008529 -0.000625 0.003052 3.78217 2.87404 12.20031 -0.008296 -0.002267 -0.012956 ----------------------------------------------------------------------------------- total drift: -0.010749 -0.043837 0.057712 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6062025475 eV energy without entropy= -1428.6552786979 energy(sigma->0) = -1428.62256126 d Force = 0.3632205E-03[-0.491E-05, 0.731E-03] d Energy = 0.3613328E-03 0.189E-05 d Force = 0.1957499E+01[ 0.196E+01, 0.196E+01] d Ewald = 0.1957500E+01-0.707E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4398332E-03 (-0.4686788E-01) number of electron 692.0000002 magnetization augmentation part 29.5028963 magnetization free energy = -0.142860664649E+04 energy without entropy= -0.142865563714E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.8911175E-03 (-0.1154087E-02) number of electron 692.0000002 magnetization augmentation part 29.5049061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8893 0.8893 free energy = -0.142860753761E+04 energy without entropy= -0.142865674823E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.7714969E-04 (-0.4181830E-04) number of electron 692.0000002 magnetization augmentation part 29.5043663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 0.9749 1.6943 free energy = -0.142860746046E+04 energy without entropy= -0.142865656094E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.2076713E-04 (-0.1582049E-04) number of electron 692.0000002 magnetization augmentation part 29.5037202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3179 2.2039 0.8749 0.8749 free energy = -0.142860743970E+04 energy without entropy= -0.142865665360E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 5) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.2366869E-06 (-0.3554811E-05) number of electron 692.0000002 magnetization augmentation part 29.5037202 magnetization free energy = -0.142860743993E+04 energy without entropy= -0.142865658184E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1597 2 -55.2454 3 -55.2636 4 -57.1820 5 -55.1033 6 -55.3090 7 -55.3249 8 -55.2081 9 -57.2464 10 -57.2663 11 -55.3587 12 -54.4404 13 -54.3207 14 -55.8713 15 -54.3754 16 -54.4909 17 -55.6889 18 -54.2707 19 -54.3660 20 -55.4149 21 -54.4199 22 -54.2594 23 -57.4333 24 -55.5429 25 -55.5393 26 -57.4762 27 -55.4435 28 -55.5503 29 -55.5147 30 -55.3646 31 -57.4078 32 -57.4622 33 -55.3376 34 -54.1374 35 -54.0883 36 -55.4484 37 -53.8994 38 -54.1601 39 -55.5923 40 -54.1593 41 -54.3233 42 -55.2718 43 -54.2834 44 -54.1389 45 -57.3196 46 -55.3453 47 -55.4276 48 -57.3137 49 -55.2958 50 -55.5014 51 -55.2703 52 -55.2160 53 -56.9591 54 -57.5178 55 -55.3904 56 -54.2232 57 -54.3076 58 -55.7198 59 -54.1965 60 -54.2895 61 -56.0011 62 -54.4044 63 -54.5793 64 -55.4272 65 -54.6850 66 -54.5296 67 -57.2355 68 -55.4035 69 -55.4049 70 -57.2934 71 -55.2460 72 -55.3492 73 -55.3948 74 -55.3257 75 -57.3338 76 -57.1885 77 -55.3262 78 -54.1862 79 -54.2351 80 -55.7663 81 -54.1523 82 -54.2028 83 -56.4631 84 -55.0487 85 -55.0407 86 -56.0577 87 -55.1971 88 -54.6409 89 -57.8791 90 -55.6098 91 -55.6166 92 -57.7280 93 -55.4247 94 -55.4519 95 -55.4337 96 -55.4117 97 -57.3582 98 -57.3058 99 -55.4633 100 -54.5585 101 -54.4456 102 -55.8777 103 -54.3288 104 -54.5345 105 -55.4783 106 -53.8056 107 -53.8647 108 -53.6713 109 -53.9965 110 -54.0592 111 -70.2858 112 -70.6200 113 -70.9185 114 -70.8798 115 -70.7031 116 -70.5845 117 -70.6053 118 -70.7079 119 -71.1975 120 -70.8068 121 -77.2668 122 -75.8498 123 -75.8230 124 -75.9466 125 -75.9997 126 -76.8745 127 -76.1059 128 -76.1932 129 -76.1453 130 -76.1636 131 -77.3193 132 -76.0987 133 -75.9484 134 -75.5347 135 -75.7608 136 -77.1990 137 -75.8731 138 -76.0236 139 -76.0119 140 -75.8965 141 -77.1398 142 -76.6955 143 -76.4502 144 -76.0694 145 -75.9970 146 -37.9644 147 -38.1149 148 -37.6247 149 -37.6363 150 -37.7535 151 -37.7653 152 -37.4938 153 -37.5156 154 -37.7519 155 -37.6564 156 -38.4135 157 -38.2241 158 -37.2893 159 -37.4210 160 -36.9663 161 -37.2931 162 -37.3513 163 -37.4349 164 -37.5875 165 -37.4511 166 -38.2997 167 -38.1253 168 -37.2625 169 -37.7348 170 -37.4218 171 -37.4501 172 -37.6326 173 -37.7361 174 -38.0383 175 -37.8781 176 -38.1810 177 -38.2693 178 -37.2767 179 -37.6840 180 -37.3800 181 -37.2139 182 -37.8870 183 -38.1147 184 -38.1896 185 -37.7528 186 -38.3378 187 -38.3744 188 -37.7098 189 -37.7532 190 -37.6089 191 -37.8233 192 -36.9003 193 -37.0559 194 -37.3474 195 -37.5856 196 -39.8651 197 -36.8328 E-fermi : -0.4075 XC(G=0): -7.3480 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9870 2.00000 2 -22.6666 2.00000 3 -22.6642 2.00000 4 -22.6280 2.00000 5 -22.6271 2.00000 6 -22.5758 2.00000 7 -22.5569 2.00000 8 -22.5378 2.00000 9 -22.4660 2.00000 10 -22.4500 2.00000 11 -22.4027 2.00000 12 -22.3950 2.00000 13 -22.3516 2.00000 14 -22.2890 2.00000 15 -22.2287 2.00000 16 -22.1073 2.00000 17 -22.0889 2.00000 18 -21.9851 2.00000 19 -21.9385 2.00000 20 -21.8930 2.00000 21 -21.8854 2.00000 22 -21.8818 2.00000 23 -21.7827 2.00000 24 -21.7445 2.00000 25 -21.4870 2.00000 26 -20.2750 2.00000 27 -19.9537 2.00000 28 -19.8850 2.00000 29 -19.8729 2.00000 30 -19.7802 2.00000 31 -19.7417 2.00000 32 -19.7251 2.00000 33 -19.6929 2.00000 34 -19.6508 2.00000 35 -19.3850 2.00000 36 -18.1636 2.00000 37 -18.1029 2.00000 38 -17.9781 2.00000 39 -17.9314 2.00000 40 -17.7480 2.00000 41 -17.2849 2.00000 42 -17.1349 2.00000 43 -17.1177 2.00000 44 -16.9790 2.00000 45 -16.9062 2.00000 46 -16.8480 2.00000 47 -16.7682 2.00000 48 -16.6936 2.00000 49 -16.5953 2.00000 50 -16.4098 2.00000 51 -16.0248 2.00000 52 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102 -11.0755 2.00000 103 -11.0439 2.00000 104 -10.9942 2.00000 105 -10.9744 2.00000 106 -10.9020 2.00000 107 -10.8366 2.00000 108 -10.6933 2.00000 109 -10.6524 2.00000 110 -10.5757 2.00000 111 -10.5474 2.00000 112 -10.5338 2.00000 113 -10.4256 2.00000 114 -10.3802 2.00000 115 -10.3369 2.00000 116 -10.2713 2.00000 117 -10.2689 2.00000 118 -10.2048 2.00000 119 -10.1890 2.00000 120 -10.1044 2.00000 121 -10.0588 2.00000 122 -10.0082 2.00000 123 -9.9234 2.00000 124 -9.8046 2.00000 125 -9.7163 2.00000 126 -9.5744 2.00000 127 -9.4757 2.00000 128 -9.4257 2.00000 129 -9.3355 2.00000 130 -9.2236 2.00000 131 -9.1783 2.00000 132 -9.1201 2.00000 133 -9.0983 2.00000 134 -9.0457 2.00000 135 -8.9524 2.00000 136 -8.8643 2.00000 137 -8.8210 2.00000 138 -8.8029 2.00000 139 -8.7923 2.00000 140 -8.7101 2.00000 141 -8.6970 2.00000 142 -8.4688 2.00000 143 -8.4051 2.00000 144 -8.3473 2.00000 145 -8.2872 2.00000 146 -8.1422 2.00000 147 -8.1077 2.00000 148 -8.0789 2.00000 149 -8.0095 2.00000 150 -7.9028 2.00000 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.145 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.936 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004 -0.002 -0.003 0.005 -4.292 0.002 -0.008 8.402 -0.004 -0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399 0.004 0.006 8.424 -0.008 0.004 -18.617 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.585 0.011 0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.576 total augmentation occupancy for first ion, spin component: 1 9.111 -4.349 -0.451 -0.032 -0.318 -0.105 -0.003 -0.071 -4.349 2.228 0.285 0.053 0.243 0.067 0.003 0.046 -0.451 0.285 1.883 -0.201 0.248 0.203 -0.039 0.035 -0.032 0.053 -0.201 1.396 0.207 -0.039 0.118 0.027 -0.318 0.243 0.248 0.207 1.529 0.035 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.6634138 -16.9149675 -19.4783048 2.2824545 -1.7089642 3.9277670 in kB -14.1285349 -11.0316736 -12.7034415 1.4885807 -1.1145594 2.5616274 external PRESSURE = -12.6212167 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 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 13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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eV energy without entropy= -1428.6565818428 energy(sigma->0) = -1428.62382057 d Force = 0.1242258E-02[-0.104E-02, 0.353E-02] d Energy = 0.1237385E-02 0.487E-05 d Force =-0.2717106E+01[-0.272E+01,-0.271E+01] d Ewald =-0.2717106E+01 0.174E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001237 1 .order -0.001242 -0.003527 0.001043 (g-gl).g = 0.582E-02 g.g = 0.590E-02 gl.gl = 0.841E-02 g(Force) = 0.590E-02 g(Stress)= 0.000E+00 ortho = 0.251E-04 gamma = 0.69284 trial = 0.59620 opt step = 0.46015 (harmonic = 0.46015) maximal distance =0.00128389 next E = -1428.607564 (d E = -0.00136) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.8002255E-04 (-0.2441950E-02) number of electron 692.0000002 magnetization augmentation part 29.5046261 magnetization free energy = -0.142860751972E+04 energy without entropy= -0.142865671898E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.4278104E-04 (-0.5914137E-04) number of electron 692.0000002 magnetization augmentation part 29.5041833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8759 0.8759 free energy = -0.142860756250E+04 energy without entropy= -0.142865670935E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.5023394E-05 (-0.2185237E-05) number of electron 692.0000002 magnetization augmentation part 29.5041833 magnetization free energy = -0.142860755748E+04 energy without entropy= -0.142865672990E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1596 2 -55.2453 3 -55.2636 4 -57.1818 5 -55.1034 6 -55.3090 7 -55.3251 8 -55.2082 9 -57.2461 10 -57.2661 11 -55.3588 12 -54.4405 13 -54.3207 14 -55.8719 15 -54.3757 16 -54.4911 17 -55.6895 18 -54.2705 19 -54.3661 20 -55.4152 21 -54.4199 22 -54.2594 23 -57.4331 24 -55.5431 25 -55.5393 26 -57.4762 27 -55.4437 28 -55.5503 29 -55.5145 30 -55.3648 31 -57.4077 32 -57.4616 33 -55.3372 34 -54.1373 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-0.039 0.035 -0.032 0.053 -0.201 1.396 0.207 -0.039 0.118 0.027 -0.318 0.243 0.248 0.207 1.529 0.035 0.027 0.131 -0.105 0.067 0.203 -0.039 0.035 0.026 -0.007 0.006 -0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003 -0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3750.26721 102.49551 -2963.13193 -204.63146 2267.99526 1114.63067 Hartree 6026.45816 9680.65284 6541.06075 -325.00380 1159.78526 206.02322 E(xc) -2772.16554 -2774.28377 -2772.04477 0.97931 5.80259 4.87218 Local -10903.13676-18507.39293-12267.99712 556.33763 -3356.37621 -1241.74594 n-local -1259.78677 -1258.56061 -1257.67213 -8.15776 -0.00103 -5.13606 augment 137.03305 139.41440 140.85657 -0.37286 2.27512 0.26370 Kinetic 11604.25844 11705.00179 11663.73403 -16.84146 -81.20585 -74.98544 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.7922477 -16.8583800 -19.3802028 2.3096095 -1.7248543 3.9223263 in kB -14.2125584 -10.9947681 -12.6394610 1.5062907 -1.1249226 2.5580790 external PRESSURE = -12.6155958 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 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 13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) 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0.293E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.66688 5.99216 11.87019 0.003344 -0.003801 0.009140 0.29841 6.68912 12.46687 -0.007120 -0.003122 0.004029 0.38596 7.96398 11.88884 -0.002529 -0.005907 0.005521 12.84131 8.08080 10.85898 0.007531 0.000539 0.004155 1.31232 8.90491 12.32491 0.007357 0.002594 0.007475 2.12777 8.48881 13.37162 0.001407 -0.001351 0.004046 2.05337 7.20508 0.46030 0.008382 0.005045 0.012398 1.14241 6.25484 0.01353 0.002557 -0.002006 0.006549 2.90976 7.17208 1.67554 -0.014398 -0.000200 -0.009451 3.02739 9.31694 0.74177 -0.008298 0.008148 -0.008210 3.67684 9.06586 3.10792 -0.006444 0.004043 0.003748 4.61274 10.08829 3.25131 0.003799 0.012735 -0.000104 4.69823 10.80042 4.44931 0.001542 -0.003155 -0.009840 3.84283 10.46908 5.49786 -0.002567 -0.008772 -0.006059 2.91204 9.43103 5.36361 -0.009715 -0.011031 -0.005528 2.82991 8.73049 4.17361 -0.011730 0.000605 0.008467 4.49026 12.26987 7.01617 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-0.029095 -0.012091 -0.002676 11.88435 7.29042 3.72003 -0.006747 0.004346 -0.006768 9.78749 8.42309 8.21498 -0.003707 -0.005283 0.013327 7.83985 10.64506 2.44773 -0.005446 0.002727 0.002701 6.40718 12.53750 1.73155 0.006055 -0.006644 0.001130 7.89418 1.43180 5.00402 0.001849 0.003616 -0.000352 9.33743 13.00236 5.72725 -0.001955 0.006762 0.006044 4.02860 2.70220 3.03719 0.008622 -0.000532 0.018287 2.85549 3.44474 0.96090 -0.001057 0.008630 0.014293 5.90810 1.54315 12.05075 -0.007108 0.003152 0.005162 7.09899 0.86866 0.62284 0.007419 -0.004367 -0.003337 11.34048 6.63445 10.34708 0.011915 -0.000403 0.005877 3.78207 2.87376 12.19990 -0.002291 -0.005408 0.002847 ----------------------------------------------------------------------------------- total drift: -0.007041 -0.043820 0.071235 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6075574756 eV energy without entropy= -1428.6567298992 energy(sigma->0) = -1428.62394828 d Force = 0.1227410E-03[ 0.749E-05, 0.238E-03] d Energy = 0.1175435E-03 0.520E-05 d Force = 0.6212882E+00[ 0.621E+00, 0.622E+00] d Ewald = 0.6212874E+00 0.871E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2721254E-04 (-0.4234605E-01) number of electron 692.0000002 magnetization augmentation part 29.5023245 magnetization free energy = -0.142860753529E+04 energy without entropy= -0.142865663940E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.9112020E-03 (-0.1115557E-02) number of electron 692.0000002 magnetization augmentation part 29.5039684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8997 0.8997 free energy = -0.142860844649E+04 energy without entropy= -0.142865766138E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.5120503E-04 (-0.3430415E-04) number of electron 692.0000002 magnetization augmentation part 29.5032316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 1.0333 1.5980 free energy = -0.142860839528E+04 energy without entropy= -0.142865751012E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 4) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.5440830E-05 (-0.1196306E-04) number of electron 692.0000002 magnetization augmentation part 29.5028595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3387 2.2081 0.9039 0.9039 free energy = -0.142860838984E+04 energy without entropy= -0.142865752181E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1555090E-05 (-0.2586609E-05) number of electron 692.0000002 magnetization augmentation part 29.5028595 magnetization free energy = -0.142860839140E+04 energy without entropy= -0.142865743619E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1592 2 -55.2453 3 -55.2638 4 -57.1822 5 -55.1042 6 -55.3089 7 -55.3251 8 -55.2092 9 -57.2452 10 -57.2658 11 -55.3592 12 -54.4412 13 -54.3215 14 -55.8714 15 -54.3757 16 -54.4907 17 -55.6878 18 -54.2709 19 -54.3649 20 -55.4136 21 -54.4192 22 -54.2584 23 -57.4354 24 -55.5443 25 -55.5398 26 -57.4768 27 -55.4433 28 -55.5512 29 -55.5146 30 -55.3645 31 -57.4093 32 -57.4625 33 -55.3357 34 -54.1367 35 -54.0867 36 -55.4468 37 -53.8991 38 -54.1588 39 -55.5919 40 -54.1602 41 -54.3230 42 -55.2715 43 -54.2830 44 -54.1398 45 -57.3199 46 -55.3440 47 -55.4257 48 -57.3148 49 -55.2930 50 -55.4980 51 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6.77237 7.18153 -0.020184 -0.015376 -0.003347 3.18713 8.49981 8.93859 0.054552 0.019559 -0.004054 5.14642 9.75948 9.04763 0.003624 0.013383 0.003274 3.07748 10.78951 10.01401 -0.027926 0.004063 -0.012940 1.71215 10.94263 9.74498 0.004349 -0.018028 -0.015088 1.04182 12.11137 10.09723 -0.036247 -0.016016 -0.022448 1.74133 13.19349 10.63669 0.009080 0.012261 0.008380 3.07221 12.99844 11.02309 0.002140 -0.002606 -0.005299 3.73119 11.80167 10.73808 0.030281 -0.003655 0.002388 1.49439 3.64346 10.05581 0.026212 0.018646 -0.035283 0.09429 3.06609 10.20781 -0.017322 0.024566 -0.028909 12.63662 3.59488 9.21891 0.011627 -0.020976 0.027677 13.03327 4.31053 8.14144 0.008024 0.012487 -0.016989 0.90538 4.53338 7.86376 0.007789 0.005187 -0.012602 1.86165 4.18754 8.75628 -0.030540 -0.013293 -0.004012 11.13724 5.87166 7.93057 0.016874 -0.011343 -0.004739 10.92676 6.99681 7.01413 -0.000121 0.007806 0.000530 11.57338 6.71307 5.80231 0.003020 0.009007 -0.008581 12.36582 5.47099 5.99087 -0.010177 0.003909 0.008859 11.44686 7.53931 4.68771 -0.000047 -0.001545 -0.007380 10.68497 8.68433 4.90129 -0.010734 -0.004540 0.000309 10.16042 9.01472 6.15275 -0.007386 0.007604 0.001207 10.23991 8.17800 7.25381 -0.006461 -0.003631 0.008072 9.38145 10.26255 6.02874 -0.002644 -0.004298 -0.009904 10.15069 9.66855 3.92264 0.004875 -0.001142 -0.025686 8.65909 11.69535 4.14557 -0.003899 -0.008803 -0.007004 7.86111 11.58270 3.00232 -0.002034 0.002866 0.002665 7.06395 12.65299 2.59316 -0.004569 -0.010810 -0.012112 7.06509 0.37013 3.33891 0.014067 -0.009666 0.012694 7.90750 0.49608 4.44961 -0.000353 -0.005804 -0.004973 8.70404 12.90698 4.84719 -0.000077 0.014620 0.012661 5.61027 1.72844 1.94537 0.002247 -0.002470 0.024981 4.42003 2.45438 2.05048 0.007908 -0.004613 0.004791 3.77761 2.86492 0.88507 -0.015841 0.009557 0.001894 4.30202 2.54816 13.09920 0.010565 -0.009740 -0.001231 5.48830 1.81877 13.01856 -0.010387 0.000529 -0.014594 6.16074 1.41634 0.70095 0.030316 -0.021473 -0.021306 12.12793 6.88569 10.95544 -0.001625 0.000438 -0.001931 3.41066 8.48990 1.83300 0.002152 0.010621 0.019507 6.21554 2.14930 8.83606 -0.003328 -0.007817 0.000831 8.44579 7.44384 12.36047 0.008378 0.008899 -0.004893 13.45374 13.01529 4.39536 -0.001612 -0.009446 -0.027665 12.34706 1.05349 10.90268 -0.023714 0.005906 0.041315 6.75471 5.62840 4.89931 0.001592 -0.002667 0.001695 3.78668 9.66762 9.47806 -0.011629 0.012333 0.005022 12.11177 5.04075 7.33813 0.010314 0.002012 0.001985 9.35847 10.57837 4.66570 -0.004128 0.005870 0.000361 3.80684 11.09598 6.71869 0.012289 0.012566 -0.013925 12.23962 4.87118 12.11586 0.012034 -0.001579 0.012607 12.59755 8.98624 10.07433 0.014574 0.000958 0.004072 3.11238 6.24091 2.43929 -0.010729 0.003072 -0.001974 3.33603 10.48955 0.60227 -0.008642 0.005498 -0.009360 12.31350 11.47181 12.63928 0.001689 0.000484 0.015738 7.80060 1.04760 10.17935 -0.009365 0.010948 -0.002612 4.82387 3.82570 7.98270 -0.012503 0.010662 0.004996 9.80336 5.74383 13.27508 0.020908 -0.009483 0.009720 6.52539 8.42167 11.40342 0.012392 0.019043 -0.004581 10.98537 2.77541 2.61562 0.009686 -0.008729 -0.039114 12.00748 11.28724 5.04772 -0.002204 0.010710 -0.003209 1.50622 1.26778 4.57965 0.000926 -0.002352 0.001815 10.41084 13.31939 10.30827 -0.043326 -0.013695 0.012118 2.25840 3.71573 11.02460 0.008270 -0.012600 0.011425 1.23417 1.00990 10.84170 0.005077 -0.005624 0.008223 4.73871 4.42929 5.11543 0.058857 0.053946 0.009422 8.21577 7.44178 4.88073 0.008974 0.006298 0.012028 2.04872 8.10003 9.15027 -0.039102 -0.024982 -0.001780 5.95900 10.59825 9.39130 -0.024666 -0.010849 -0.006114 6.23318 1.43970 3.14791 -0.009034 0.008507 -0.012727 10.58189 5.66208 9.00759 0.009620 0.005857 0.013058 13.11733 4.90854 5.21411 -0.001635 0.003532 -0.004873 8.82351 10.87907 6.93300 -0.006200 -0.003786 0.005441 10.29346 9.68751 2.71459 -0.005533 0.006705 0.031808 1.35556 9.91240 11.91746 0.000813 0.010085 -0.004179 1.04773 5.26767 0.46734 -0.000103 -0.004260 0.006549 5.25100 10.35889 2.41293 -0.000408 -0.003248 -0.012406 5.40812 11.61953 4.54529 0.007044 -0.004762 -0.008842 2.23239 9.21380 6.18804 0.007133 0.006025 -0.002775 2.08751 7.94148 4.05806 -0.005105 0.003648 0.002641 6.52282 11.56701 6.70113 -0.003309 0.008524 0.003027 7.54385 0.08771 7.70708 0.000173 -0.000320 0.007432 3.63370 1.72603 8.49716 0.006387 -0.002761 0.001444 2.60661 13.15151 7.49509 0.013356 0.007960 0.001309 5.40387 6.19266 9.69378 0.003054 0.009916 -0.004310 8.97639 3.30079 11.85396 -0.007986 0.001239 0.000400 10.33969 7.69418 0.77669 -0.004004 -0.006041 0.000465 12.08556 9.42854 0.84402 -0.009839 -0.006963 -0.001739 10.19710 11.48535 11.04129 0.004529 -0.002849 -0.002964 8.45444 9.74276 10.94034 0.003503 0.002140 -0.013337 1.24428 11.84636 0.10346 -0.003941 -0.005836 -0.007268 1.80627 12.53633 2.42055 0.002083 -0.001949 -0.006835 11.14101 13.06701 3.24901 0.013191 -0.000358 -0.010972 10.58052 12.27802 0.97867 0.009667 0.002456 0.002622 1.47730 1.83070 7.61062 0.009509 -0.002264 -0.003827 10.98613 12.22736 7.70517 0.010732 0.010631 0.002030 9.86558 1.11550 11.93902 0.015435 -0.000027 0.003429 9.22023 1.89217 0.70953 -0.000687 -0.002991 -0.009977 13.34398 2.68146 1.64396 -0.012312 0.001003 0.009578 0.47594 1.85610 12.88794 0.001068 0.000032 0.015016 9.01483 4.06840 1.18296 -0.012914 0.006849 0.003784 7.09740 5.24130 2.22882 -0.006981 0.004379 -0.002111 8.54139 4.13903 6.12610 0.000831 -0.001826 -0.000060 10.44325 2.90700 5.07069 -0.005688 0.007577 -0.002259 7.29256 9.10065 7.22406 -0.004209 0.000651 -0.002221 3.17305 6.15568 7.16361 0.003786 -0.004362 -0.007210 1.13576 10.14176 9.28863 0.007655 -0.000367 -0.000512 13.51003 12.13427 9.93772 0.000005 -0.008334 -0.008095 3.60356 0.32867 11.53808 -0.012472 0.004923 0.000075 4.77158 11.68346 11.02965 -0.007258 0.011648 0.000151 13.29948 3.36737 11.21624 0.000552 -0.001555 0.012681 11.58028 3.42776 9.42222 -0.017308 -0.003666 0.009247 1.17997 5.01064 6.92217 -0.009876 -0.003273 0.009567 2.91439 4.40188 8.57724 0.010129 -0.004730 -0.006620 11.88373 7.29092 3.71970 -0.007819 0.002638 0.002104 9.78761 8.42242 8.21527 -0.001567 -0.002396 0.003202 7.83945 10.64491 2.44767 -0.003401 -0.001927 0.001561 6.40762 12.53696 1.73159 0.007169 -0.003683 0.004894 7.89425 1.43222 5.00400 0.001856 0.003074 0.000146 9.33686 13.00287 5.72710 0.001417 0.003818 0.008353 4.02936 2.70206 3.03826 0.008043 0.000128 0.012974 2.85644 3.44470 0.96169 0.002475 0.005882 0.012986 5.90770 1.54334 12.05031 -0.003371 0.000247 0.009644 7.09910 0.86863 0.62246 -0.001004 -0.000357 0.000382 11.34143 6.63450 10.34759 0.012707 -0.001003 0.007852 3.78192 2.87338 12.19959 -0.000706 -0.005337 0.012123 ----------------------------------------------------------------------------------- total drift: -0.018770 -0.046046 0.063329 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6083913978 eV energy without entropy= -1428.6574361887 energy(sigma->0) = -1428.62473966 d Force = 0.8342135E-03[-0.780E-03, 0.245E-02] d Energy = 0.8339221E-03 0.291E-06 d Force =-0.6807489E+00[-0.685E+00,-0.677E+00] d Ewald =-0.6807474E+00-0.152E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000834 1 .order -0.000834 -0.002448 0.000780 (g-gl).g = 0.497E-02 g.g = 0.488E-02 gl.gl = 0.590E-02 g(Force) = 0.488E-02 g(Stress)= 0.000E+00 ortho =-0.550E-04 gamma = 0.84218 trial = 0.50656 opt step = 0.38420 (harmonic = 0.38420) maximal distance =0.00148260 next E = -1428.608486 (d E = -0.00093) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4668667E-04 (-0.2469756E-02) number of electron 692.0000002 magnetization augmentation part 29.5035579 magnetization free energy = -0.142860843653E+04 energy without entropy= -0.142865750880E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.5004995E-04 (-0.6399863E-04) number of electron 692.0000002 magnetization augmentation part 29.5031670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8811 0.8811 free energy = -0.142860848658E+04 energy without entropy= -0.142865751403E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3860128E-05 (-0.2021335E-05) number of electron 692.0000002 magnetization augmentation part 29.5031670 magnetization free energy = -0.142860848272E+04 energy without entropy= -0.142865752294E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1593 2 -55.2454 3 -55.2639 4 -57.1821 5 -55.1041 6 -55.3090 7 -55.3252 8 -55.2090 9 -57.2455 10 -57.2659 11 -55.3595 12 -54.4413 13 -54.3216 14 -55.8719 15 -54.3760 16 -54.4911 17 -55.6885 18 -54.2710 19 -54.3653 20 -55.4143 21 -54.4195 22 -54.2588 23 -57.4352 24 -55.5443 25 -55.5399 26 -57.4767 27 -55.4436 28 -55.5512 29 -55.5147 30 -55.3647 31 -57.4090 32 -57.4624 33 -55.3356 34 -54.1365 35 -54.0864 36 -55.4464 37 -53.8988 38 -54.1587 39 -55.5915 40 -54.1596 41 -54.3229 42 -55.2711 43 -54.2828 44 -54.1390 45 -57.3195 46 -55.3444 47 -55.4262 48 -57.3143 49 -55.2937 50 -55.4988 51 -55.2667 52 -55.2137 53 -56.9580 54 -57.5150 55 -55.3884 56 -54.2224 57 -54.3078 58 -55.7181 59 -54.1962 60 -54.2876 61 -55.9988 62 -54.4029 63 -54.5782 64 -55.4260 65 -54.6834 66 -54.5268 67 -57.2357 68 -55.4062 69 -55.4061 70 -57.2962 71 -55.2472 72 -55.3517 73 -55.3958 74 -55.3268 75 -57.3371 76 -57.1898 77 -55.3272 78 -54.1875 79 -54.2368 80 -55.7664 81 -54.1536 82 -54.2026 83 -56.4636 84 -55.0460 85 -55.0377 86 -56.0557 87 -55.1956 88 -54.6387 89 -57.8796 90 -55.6106 91 -55.6170 92 -57.7274 93 -55.4253 94 -55.4526 95 -55.4340 96 -55.4122 97 -57.3590 98 -57.3045 99 -55.4626 100 -54.5573 101 -54.4442 102 -55.8762 103 -54.3272 104 -54.5330 105 -55.4785 106 -53.8063 107 -53.8647 108 -53.6727 109 -53.9968 110 -54.0600 111 -70.2843 112 -70.6196 113 -70.9172 114 -70.8771 115 -70.7019 116 -70.5776 117 -70.6079 118 -70.7060 119 -71.1949 120 -70.8064 121 -77.2673 122 -75.8506 123 -75.8243 124 -75.9450 125 -76.0013 126 -76.8727 127 -76.1061 128 -76.1962 129 -76.1500 130 -76.1646 131 -77.3170 132 -76.0976 133 -75.9496 134 -75.5448 135 -75.7657 136 -77.1992 137 -75.8620 138 -76.0298 139 -76.0239 140 -75.8939 141 -77.1398 142 -76.6979 143 -76.4497 144 -76.0723 145 -75.9915 146 -37.9645 147 -38.1129 148 -37.6244 149 -37.6356 150 -37.7556 151 -37.7661 152 -37.4921 153 -37.5112 154 -37.7499 155 -37.6518 156 -38.4149 157 -38.2233 158 -37.2911 159 -37.4193 160 -36.9678 161 -37.2920 162 -37.3499 163 -37.4323 164 -37.5852 165 -37.4473 166 -38.2970 167 -38.1248 168 -37.2578 169 -37.7298 170 -37.4229 171 -37.4467 172 -37.6312 173 -37.7333 174 -38.0393 175 -37.8749 176 -38.1798 177 -38.2679 178 -37.2782 179 -37.6823 180 -37.3824 181 -37.2100 182 -37.8872 183 -38.1191 184 -38.1873 185 -37.7583 186 -38.3365 187 -38.3732 188 -37.7106 189 -37.7515 190 -37.6080 191 -37.8219 192 -36.9002 193 -37.0527 194 -37.3493 195 -37.5841 196 -39.8652 197 -36.8348 E-fermi : -0.4069 XC(G=0): -7.3480 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9880 2.00000 2 -22.6651 2.00000 3 -22.6620 2.00000 4 -22.6279 2.00000 5 -22.6232 2.00000 6 -22.5783 2.00000 7 -22.5546 2.00000 8 -22.5349 2.00000 9 -22.4669 2.00000 10 -22.4468 2.00000 11 -22.4002 2.00000 12 -22.3957 2.00000 13 -22.3569 2.00000 14 -22.2844 2.00000 15 -22.2304 2.00000 16 -22.1065 2.00000 17 -22.0937 2.00000 18 -21.9807 2.00000 19 -21.9360 2.00000 20 -21.8930 2.00000 21 -21.8895 2.00000 22 -21.8638 2.00000 23 -21.8067 2.00000 24 -21.7471 2.00000 25 -21.5002 2.00000 26 -20.2732 2.00000 27 -19.9520 2.00000 28 -19.8838 2.00000 29 -19.8713 2.00000 30 -19.7783 2.00000 31 -19.7398 2.00000 32 -19.7256 2.00000 33 -19.6921 2.00000 34 -19.6496 2.00000 35 -19.3855 2.00000 36 -18.1640 2.00000 37 -18.1035 2.00000 38 -17.9777 2.00000 39 -17.9332 2.00000 40 -17.7486 2.00000 41 -17.2834 2.00000 42 -17.1337 2.00000 43 -17.1170 2.00000 44 -16.9773 2.00000 45 -16.9060 2.00000 46 -16.8481 2.00000 47 -16.7692 2.00000 48 -16.6938 2.00000 49 -16.5949 2.00000 50 -16.4102 2.00000 51 -16.0241 2.00000 52 -15.9565 2.00000 53 -15.8630 2.00000 54 -15.7573 2.00000 55 -15.6225 2.00000 56 -15.3667 2.00000 57 -15.2736 2.00000 58 -15.2531 2.00000 59 -15.0690 2.00000 60 -15.0053 2.00000 61 -14.9897 2.00000 62 -14.7841 2.00000 63 -14.7537 2.00000 64 -14.7244 2.00000 65 -14.4263 2.00000 66 -14.3334 2.00000 67 -14.2905 2.00000 68 -14.2198 2.00000 69 -14.1976 2.00000 70 -14.1776 2.00000 71 -14.0863 2.00000 72 -14.0329 2.00000 73 -13.9905 2.00000 74 -13.9709 2.00000 75 -13.9278 2.00000 76 -13.8684 2.00000 77 -13.7178 2.00000 78 -13.6499 2.00000 79 -13.4970 2.00000 80 -13.3922 2.00000 81 -13.0464 2.00000 82 -12.9238 2.00000 83 -12.8839 2.00000 84 -12.7862 2.00000 85 -12.6662 2.00000 86 -12.5628 2.00000 87 -12.5490 2.00000 88 -12.5107 2.00000 89 -12.4534 2.00000 90 -12.2940 2.00000 91 -12.1741 2.00000 92 -12.0025 2.00000 93 -11.9659 2.00000 94 -11.7418 2.00000 95 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-74.93828 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.4232262 -17.1044633 -19.4848604 2.2779676 -1.7220137 3.9272627 in kB -13.9718884 -11.1552597 -12.7077170 1.4856544 -1.1230700 2.5612985 external PRESSURE = -12.6116217 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 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 13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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7.29080 3.71978 -0.007606 0.003060 0.000026 9.78758 8.42258 8.21520 -0.002040 -0.003144 0.005603 7.83954 10.64494 2.44769 -0.003886 -0.000952 0.001723 6.40752 12.53709 1.73158 0.006956 -0.004398 0.003924 7.89423 1.43212 5.00400 0.001853 0.003237 0.000075 9.33700 13.00275 5.72714 0.000687 0.004511 0.007888 4.02917 2.70210 3.03800 0.008184 -0.000028 0.014119 2.85621 3.44471 0.96150 0.001716 0.006491 0.013248 5.90780 1.54329 12.05042 -0.004309 0.000945 0.008534 7.09907 0.86864 0.62255 0.000808 -0.001250 -0.000534 11.34120 6.63449 10.34747 0.012508 -0.000893 0.007351 3.78196 2.87347 12.19967 -0.000997 -0.005443 0.010076 ----------------------------------------------------------------------------------- total drift: -0.013354 -0.045175 0.062445 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6084827192 eV energy without entropy= -1428.6575229367 energy(sigma->0) = -1428.62482946 d Force = 0.9473712E-04[ 0.116E-05, 0.188E-03] d Energy = 0.9132140E-04 0.342E-05 d Force = 0.1651501E+00[ 0.165E+00, 0.165E+00] d Ewald = 0.1651496E+00 0.531E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3143686E-03 (-0.1932647E-01) number of electron 692.0000001 magnetization augmentation part 29.5022293 magnetization free energy = -0.142860880095E+04 energy without entropy= -0.142865773656E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.3825495E-03 (-0.4724949E-03) number of electron 692.0000001 magnetization augmentation part 29.5019197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9023 0.9023 free energy = -0.142860918350E+04 energy without entropy= -0.142865803172E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.2532973E-04 (-0.1300059E-04) number of electron 692.0000001 magnetization augmentation part 29.5016739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 1.0033 1.7478 free energy = -0.142860915817E+04 energy without entropy= -0.142865798748E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 4) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.3706235E-05 (-0.5727461E-05) number of electron 692.0000001 magnetization augmentation part 29.5016739 magnetization free energy = -0.142860915446E+04 energy without entropy= -0.142865787653E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1588 2 -55.2451 3 -55.2638 4 -57.1817 5 -55.1048 6 -55.3093 7 -55.3256 8 -55.2094 9 -57.2458 10 -57.2655 11 -55.3605 12 -54.4424 13 -54.3228 14 -55.8728 15 -54.3766 16 -54.4915 17 -55.6895 18 -54.2716 19 -54.3659 20 -55.4147 21 -54.4196 22 -54.2590 23 -57.4365 24 -55.5456 25 -55.5411 26 -57.4765 27 -55.4443 28 -55.5529 29 -55.5158 30 -55.3651 31 -57.4095 32 -57.4630 33 -55.3352 34 -54.1362 35 -54.0857 36 -55.4459 37 -53.8978 38 -54.1583 39 -55.5921 40 -54.1597 41 -54.3219 42 -55.2705 43 -54.2813 44 -54.1386 45 -57.3194 46 -55.3462 47 -55.4279 48 -57.3146 49 -55.2947 50 -55.4996 51 -55.2679 52 -55.2140 53 -56.9557 54 -57.5147 55 -55.3884 56 -54.2206 57 -54.3069 58 -55.7181 59 -54.1952 60 -54.2868 61 -55.9984 62 -54.4034 63 -54.5787 64 -55.4259 65 -54.6831 66 -54.5269 67 -57.2370 68 -55.4065 69 -55.4062 70 -57.2955 71 -55.2474 72 -55.3532 73 -55.3969 74 -55.3269 75 -57.3367 76 -57.1922 77 -55.3294 78 -54.1887 79 -54.2396 80 -55.7683 81 -54.1559 82 -54.2042 83 -56.4633 84 -55.0437 85 -55.0370 86 -56.0551 87 -55.1953 88 -54.6374 89 -57.8804 90 -55.6109 91 -55.6170 92 -57.7275 93 -55.4251 94 -55.4524 95 -55.4339 96 -55.4120 97 -57.3578 98 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0.98153 5.80308 4.87751 Local -10901.51140-18510.01571-12265.81670 551.97535 -3355.13352 -1242.40801 n-local -1259.82117 -1258.42755 -1257.54616 -8.14968 0.01353 -5.15321 augment 137.04926 139.39135 140.83129 -0.37499 2.26972 0.26237 Kinetic 11605.53002 11704.12531 11662.82908 -16.96310 -81.29986 -75.06765 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.2449581 -17.4273189 -19.7163143 2.2808821 -1.7430708 4.0727036 in kB -13.8556248 -11.3658211 -12.8586676 1.4875552 -1.1368031 2.6561527 external PRESSURE = -12.6933711 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 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-.242E-03 -.867E-04 ----------------------------------------------------------------------------------------------- 0.841E+01 0.479E+01 0.608E+02 0.130E-12 0.000E+00 -.291E-12 -.843E+01 -.482E+01 -.607E+02 0.117E-01 -.148E-01 -.899E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.66768 5.99216 11.87137 0.001431 0.001730 0.002818 0.29853 6.68914 12.46795 0.003286 0.003625 0.005118 0.38626 7.96405 11.88977 0.001622 -0.009668 0.008573 12.84241 8.08079 10.85982 0.002198 -0.000902 0.000109 1.31261 8.90515 12.32533 -0.004392 0.010406 -0.009317 2.12756 8.48862 13.37175 -0.000170 -0.006819 0.001885 2.05326 7.20498 0.46077 -0.006186 0.001558 -0.005920 1.14252 6.25450 0.01435 -0.001187 -0.012702 0.008737 2.90864 7.17198 1.67539 0.001956 0.006905 0.004987 3.02632 9.31680 0.74116 0.001228 -0.000295 0.005697 3.67611 9.06606 3.10749 -0.003122 0.007663 0.005357 4.61246 10.08840 3.25054 -0.001940 0.004438 -0.000927 4.69826 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11.68388 11.02963 0.008719 0.006997 0.003328 13.29976 3.36731 11.21646 0.001359 -0.002475 0.005765 11.58041 3.42766 9.42256 -0.020720 -0.004299 0.008791 1.17953 5.01077 6.92196 -0.003496 0.000888 0.001480 2.91392 4.40157 8.57694 0.005628 -0.005143 -0.007020 11.88338 7.29113 3.71961 -0.005619 0.000694 -0.000671 9.78760 8.42216 8.21548 -0.001374 -0.001427 0.000554 7.83925 10.64484 2.44770 -0.002526 -0.004114 0.001202 6.40790 12.53671 1.73170 -0.000147 -0.003381 -0.003840 7.89431 1.43241 5.00399 0.000626 -0.000560 -0.003012 9.33673 13.00311 5.72725 0.002610 0.003419 0.009705 4.02975 2.70202 3.03888 0.008940 -0.000849 0.006537 2.85674 3.44484 0.96221 -0.001193 0.007719 0.011201 5.90749 1.54341 12.05038 0.001234 -0.003304 -0.003994 7.09914 0.86859 0.62235 0.014411 -0.009996 -0.002653 11.34198 6.63449 10.34790 0.003142 -0.003734 0.000621 3.78186 2.87314 12.19974 -0.001565 -0.004227 0.009672 ----------------------------------------------------------------------------------- total drift: -0.014164 -0.047511 0.056536 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6091544615 eV energy without entropy= -1428.6578765333 energy(sigma->0) = -1428.62539515 d Force = 0.6500521E-03[ 0.235E-04, 0.128E-02] d Energy = 0.6717423E-03-0.217E-04 d Force = 0.1338470E+01[ 0.134E+01, 0.134E+01] d Ewald = 0.1338470E+01 0.292E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000672 1 .order -0.000650 -0.001277 -0.000023 (g-gl).g = 0.264E-02 g.g = 0.265E-02 gl.gl = 0.488E-02 g(Force) = 0.265E-02 g(Stress)= 0.000E+00 ortho =-0.948E-05 gamma = 0.54118 trial = 0.48209 opt step = 0.49111 (harmonic = 0.49111) maximal distance =0.00148013 next E = -1428.609133 (d E = -0.00065) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 1) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1745291E-05 (-0.8520344E-05) number of electron 692.0000001 magnetization augmentation part 29.5017071 magnetization free energy = -0.142860915642E+04 energy without entropy= -0.142865787015E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 2) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) : 0.1853041E-06 (-0.4254990E-06) number of electron 692.0000001 magnetization augmentation part 29.5017071 magnetization free energy = -0.142860915624E+04 energy without entropy= -0.142865782329E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1589 2 -55.2454 3 -55.2639 4 -57.1816 5 -55.1048 6 -55.3095 7 -55.3258 8 -55.2097 9 -57.2460 10 -57.2657 11 -55.3607 12 -54.4427 13 -54.3231 14 -55.8731 15 -54.3770 16 -54.4919 17 -55.6897 18 -54.2720 19 -54.3661 20 -55.4148 21 -54.4201 22 -54.2593 23 -57.4363 24 -55.5456 25 -55.5412 26 -57.4768 27 -55.4443 28 -55.5526 29 -55.5159 30 -55.3653 31 -57.4091 32 -57.4625 33 -55.3347 34 -54.1360 35 -54.0853 36 -55.4455 37 -53.8976 38 -54.1581 39 -55.5909 40 -54.1593 41 -54.3215 42 -55.2697 43 -54.2810 44 -54.1381 45 -57.3191 46 -55.3460 47 -55.4279 48 -57.3141 49 -55.2948 50 -55.4996 51 -55.2679 52 -55.2140 53 -56.9555 54 -57.5143 55 -55.3878 56 -54.2203 57 -54.3064 58 -55.7173 59 -54.1948 60 -54.2864 61 -55.9982 62 -54.4033 63 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3752.65003 104.28070 -2963.38227 -202.07259 2267.31479 1115.78390 Hartree 6026.49766 9681.62294 6539.50255 -323.06654 1159.25640 205.80513 E(xc) -2772.15261 -2774.24298 -2772.00118 0.98161 5.80315 4.87757 Local -10901.51840-18509.98470-12265.74769 551.92373 -3355.09761 -1242.42703 n-local -1259.82395 -1258.42938 -1257.54758 -8.15090 0.01280 -5.15237 augment 137.05155 139.39307 140.83341 -0.37463 2.26967 0.26228 Kinetic 11605.54086 11704.11793 11662.81783 -16.95883 -81.30071 -75.06941 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.2405456 -17.4280297 -19.7105457 2.2818435 -1.7415087 4.0800721 in kB -13.8527470 -11.3662846 -12.8549054 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0.009029 -0.003923 1.74140 13.19345 10.63663 -0.010374 -0.003164 -0.001053 3.07222 12.99854 11.02300 -0.000188 -0.007796 -0.007872 3.73135 11.80176 10.73789 0.001423 -0.003984 -0.007038 1.49507 3.64345 10.05538 -0.018605 0.007074 -0.026896 0.09401 3.06651 10.20746 0.005686 0.003928 -0.011723 12.63669 3.59457 9.21922 0.013245 0.007280 -0.009523 13.03333 4.31085 8.14126 0.007235 -0.008003 0.005788 0.90548 4.53356 7.86333 -0.020608 -0.002390 -0.003690 1.86097 4.18723 8.75600 0.015407 -0.006359 -0.006276 11.13760 5.87169 7.93087 0.010315 -0.004700 -0.002270 10.92681 6.99697 7.01420 0.001207 0.002385 0.002472 11.57350 6.71327 5.80223 -0.000514 0.006142 0.000801 12.36579 5.47131 5.99089 0.002752 -0.004643 -0.005042 11.44672 7.53926 4.68765 -0.004837 0.006465 -0.007042 10.68459 8.68424 4.90119 -0.004471 -0.008916 0.001821 10.16009 9.01473 6.15266 -0.004055 0.001213 0.002245 10.23973 8.17799 7.25381 -0.006356 -0.003260 0.009213 9.38128 10.26240 6.02875 -0.006755 0.003653 -0.012316 10.15078 9.66851 3.92235 -0.005450 0.002707 0.017019 8.65896 11.69521 4.14555 -0.000832 0.005970 0.003525 7.86107 11.58255 3.00237 -0.003141 0.003623 0.001771 7.06392 12.65278 2.59305 0.004924 -0.003570 0.003882 7.06538 0.36985 3.33910 -0.004001 -0.001771 -0.003598 7.90745 0.49612 4.44958 0.005501 -0.000568 0.005317 8.70394 12.90722 4.84738 0.000477 -0.004674 0.002841 5.61039 1.72822 1.94570 0.009641 -0.005916 -0.009180 4.42017 2.45429 2.05081 0.007320 -0.004260 0.000648 3.77765 2.86492 0.88527 -0.003878 0.001919 0.000139 4.30212 2.54795 13.09917 0.002540 -0.005079 0.012123 5.48826 1.81859 13.01829 -0.005730 -0.001580 0.005843 6.16120 1.41586 0.70053 -0.008163 0.001751 0.006236 12.12819 6.88565 10.95567 0.006154 0.002545 0.004808 3.41040 8.49006 1.83320 -0.002770 0.003611 0.005710 6.21519 2.14948 8.83615 0.009294 -0.011761 0.010158 8.44609 7.44388 12.36017 0.009464 0.004390 -0.003366 13.45354 13.01499 4.39488 0.005404 0.002630 0.003899 12.34633 1.05337 10.90321 0.022359 0.011506 0.008509 6.75479 5.62829 4.89964 0.009292 -0.004769 -0.006153 3.78619 9.66768 9.47785 0.003084 0.010067 0.000927 12.11223 5.04116 7.33811 0.000750 0.002912 0.006869 9.35852 10.57846 4.66568 -0.004829 0.002298 0.005331 3.80704 11.09606 6.71860 0.010824 0.010545 -0.013574 12.24017 4.87120 12.11641 0.009949 0.000017 0.010673 12.59827 8.98626 10.07456 0.015056 -0.007972 0.009702 3.11192 6.24087 2.43920 -0.008256 -0.006569 0.006980 3.33548 10.48952 0.60175 -0.007602 0.005285 -0.007641 12.31344 11.47152 12.63905 0.005737 0.004186 0.019664 7.80052 1.04723 10.17936 -0.014066 0.021438 -0.004490 4.82353 3.82613 7.98309 0.000750 0.005889 0.016765 9.80379 5.74347 13.27523 -0.017736 0.004761 -0.019597 6.52600 8.42270 11.40330 0.029440 -0.011048 -0.001377 10.98538 2.77569 2.61541 -0.005681 0.001689 -0.022604 12.00710 11.28719 5.04745 0.001015 0.018278 0.004061 1.50642 1.26779 4.57960 -0.010894 -0.013039 0.011252 10.41078 13.31963 10.30830 0.006195 0.004096 -0.007531 2.25820 3.71514 11.02468 0.021986 -0.009624 0.010707 1.23409 1.01019 10.84236 0.003453 -0.024900 0.000515 4.73950 4.42931 5.11509 -0.002916 -0.024208 -0.013014 8.21601 7.44220 4.88132 -0.004135 -0.004700 0.014681 2.04829 8.09931 9.15003 0.013125 -0.004908 -0.009825 5.95851 10.59887 9.39163 -0.020981 -0.013176 -0.009547 6.23320 1.43982 3.14803 0.002251 -0.003918 -0.005939 10.58251 5.66194 9.00819 0.016430 0.008127 -0.000293 13.11719 4.90864 5.21380 -0.011011 0.010462 0.005744 8.82328 10.87883 6.93316 -0.004411 -0.006220 0.001125 10.29338 9.68782 2.71485 0.001388 0.005402 -0.009254 1.35547 9.91267 11.91724 0.000652 -0.003321 0.001851 1.04770 5.26735 0.46766 0.000628 0.001554 0.004223 5.25095 10.35870 2.41243 -0.000273 -0.002098 -0.011612 5.40835 11.61931 4.54508 0.009553 -0.000302 -0.006565 2.23272 9.21414 6.18802 -0.004045 0.001504 0.009266 2.08742 7.94172 4.05810 -0.015908 -0.007923 -0.000190 6.52268 11.56688 6.70106 -0.001112 0.006827 0.001845 7.54387 0.08768 7.70739 0.011254 -0.000569 0.007538 3.63395 1.72637 8.49746 0.001298 0.004803 0.005396 2.60693 13.15181 7.49514 -0.011365 0.005479 0.001072 5.40419 6.19316 9.69384 -0.000955 0.012160 -0.007166 8.97610 3.30059 11.85390 0.000439 -0.002573 0.006267 10.33952 7.69391 0.77673 -0.004762 -0.000959 -0.004758 12.08512 9.42814 0.84403 -0.001393 -0.005134 0.005036 10.19739 11.48544 11.04107 0.005146 -0.004333 -0.000717 8.45479 9.74300 10.93986 0.001394 0.001253 -0.014129 1.24406 11.84604 0.10296 0.000675 -0.005631 -0.005356 1.80613 12.53629 2.42032 0.013527 -0.001489 -0.001822 11.14143 13.06713 3.24905 -0.007813 0.007187 0.007163 10.58069 12.27808 0.97861 -0.014814 0.000932 -0.002989 1.47758 1.83060 7.61069 0.015839 0.002114 -0.003685 10.98647 12.22762 7.70507 -0.007754 -0.003091 0.004424 9.86593 1.11527 11.93869 0.009228 -0.003139 -0.002019 9.22010 1.89206 0.70927 -0.005072 -0.003275 -0.010704 13.34342 2.68155 1.64449 -0.000278 0.004099 0.014829 0.47571 1.85604 12.88839 0.019296 -0.000888 0.009804 9.01443 4.06865 1.18280 -0.009562 0.003964 0.008641 7.09732 5.24134 2.22850 -0.007731 0.004679 -0.001440 8.54146 4.13894 6.12619 -0.000656 -0.000976 0.003210 10.44293 2.90736 5.07072 -0.002435 0.005098 -0.001341 7.29227 9.10095 7.22429 0.002240 0.003804 -0.003721 3.17326 6.15528 7.16311 -0.005209 -0.008093 -0.005441 1.13609 10.14133 9.28845 0.001781 -0.009357 -0.005983 13.51005 12.13392 9.93741 -0.017782 -0.009033 -0.011124 3.60299 0.32904 11.53809 -0.009593 0.004256 0.000878 4.77118 11.68389 11.02963 0.008934 0.006950 0.003354 13.29977 3.36731 11.21647 0.001354 -0.002497 0.005720 11.58042 3.42766 9.42257 -0.021035 -0.004389 0.008858 1.17952 5.01078 6.92196 -0.003436 0.000880 0.001405 2.91391 4.40156 8.57693 0.005737 -0.005201 -0.007127 11.88337 7.29113 3.71960 -0.005609 0.000611 -0.000706 9.78760 8.42216 8.21549 -0.001345 -0.001435 0.000439 7.83924 10.64484 2.44770 -0.002481 -0.004300 0.001100 6.40791 12.53670 1.73170 -0.000315 -0.003326 -0.004112 7.89431 1.43241 5.00399 0.000596 -0.000724 -0.003149 9.33672 13.00312 5.72725 0.002766 0.003358 0.009857 4.02976 2.70202 3.03889 0.009036 -0.000957 0.006242 2.85675 3.44484 0.96223 -0.001280 0.007743 0.011124 5.90748 1.54341 12.05038 0.001393 -0.003450 -0.004352 7.09914 0.86859 0.62234 0.014870 -0.010334 -0.002655 11.34199 6.63449 10.34791 0.003143 -0.003818 0.000595 3.78185 2.87314 12.19974 -0.001440 -0.004338 0.009877 ----------------------------------------------------------------------------------- total drift: -0.015814 -0.041632 0.058204 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6091562371 eV energy without entropy= -1428.6578232897 energy(sigma->0) = -1428.62537859 d Force = 0.7595404E-06[ 0.108E-05, 0.439E-06] d Energy = 0.1775639E-05-0.102E-05 d Force = 0.2502769E-01[ 0.250E-01, 0.250E-01] d Ewald = 0.2502786E-01-0.174E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2809955E-03 (-0.1541693E-01) number of electron 691.9999999 magnetization augmentation part 29.5019688 magnetization free energy = -0.142860943742E+04 energy without entropy= -0.142865814137E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2982967E-03 (-0.3659817E-03) number of electron 691.9999999 magnetization augmentation part 29.5015053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9441 0.9441 free energy = -0.142860973571E+04 energy without entropy= -0.142865846293E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.1636821E-04 (-0.1017553E-04) number of electron 691.9999999 magnetization augmentation part 29.5015036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4188 1.0283 1.8094 free energy = -0.142860971935E+04 energy without entropy= -0.142865841796E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 4) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.2825094E-05 (-0.3126465E-05) number of electron 691.9999999 magnetization augmentation part 29.5015036 magnetization free energy = -0.142860971652E+04 energy without entropy= -0.142865841500E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1579 2 -55.2440 3 -55.2623 4 -57.1808 5 -55.1045 6 -55.3088 7 -55.3252 8 -55.2088 9 -57.2459 10 -57.2654 11 -55.3609 12 -54.4433 13 -54.3233 14 -55.8737 15 -54.3774 16 -54.4923 17 -55.6906 18 -54.2726 19 -54.3669 20 -55.4151 21 -54.4206 22 -54.2601 23 -57.4358 24 -55.5441 25 -55.5400 26 -57.4762 27 -55.4432 28 -55.5513 29 -55.5145 30 -55.3637 31 -57.4087 32 -57.4618 33 -55.3337 34 -54.1356 35 -54.0849 36 -55.4446 37 -53.8974 38 -54.1576 39 -55.5902 40 -54.1590 41 -54.3214 42 -55.2691 43 -54.2811 44 -54.1380 45 -57.3189 46 -55.3454 47 -55.4274 48 -57.3134 49 -55.2950 50 -55.4997 51 -55.2678 52 -55.2133 53 -56.9552 54 -57.5140 55 -55.3875 56 -54.2197 57 -54.3060 58 -55.7172 59 -54.1946 60 -54.2865 61 -55.9991 62 -54.4039 63 -54.5796 64 -55.4271 65 -54.6839 66 -54.5274 67 -57.2387 68 -55.4083 69 -55.4075 70 -57.2961 71 -55.2480 72 -55.3538 73 -55.3979 74 -55.3281 75 -57.3367 76 -57.1929 77 -55.3294 78 -54.1889 79 -54.2400 80 -55.7680 81 -54.1559 82 -54.2044 83 -56.4609 84 -55.0436 85 -55.0377 86 -56.0550 87 -55.1972 88 -54.6382 89 -57.8797 90 -55.6106 91 -55.6166 92 -57.7281 93 -55.4248 94 -55.4522 95 -55.4339 96 -55.4116 97 -57.3574 98 -57.3044 99 -55.4620 100 -54.5567 101 -54.4433 102 -55.8745 103 -54.3267 104 -54.5327 105 -55.4760 106 -53.8046 107 -53.8629 108 -53.6705 109 -53.9947 110 -54.0582 111 -70.2848 112 -70.6194 113 -70.9147 114 -70.8740 115 -70.6968 116 -70.5772 117 -70.6084 118 -70.7049 119 -71.1959 120 -70.8050 121 -77.2685 122 -75.8493 123 -75.8247 124 -75.9461 125 -76.0011 126 -76.8703 127 -76.1105 128 -76.1953 129 -76.1518 130 -76.1661 131 -77.3154 132 -76.0985 133 -75.9516 134 -75.5376 135 -75.7604 136 -77.2016 137 -75.8652 138 -76.0294 139 -76.0209 140 -75.9021 141 -77.1370 142 -76.6983 143 -76.4513 144 -76.0704 145 -75.9916 146 -37.9632 147 -38.1135 148 -37.6253 149 -37.6370 150 -37.7605 151 -37.7705 152 -37.4958 153 -37.5152 154 -37.7545 155 -37.6573 156 -38.4149 157 -38.2263 158 -37.2899 159 -37.4199 160 -36.9673 161 -37.2914 162 -37.3500 163 -37.4360 164 -37.5925 165 -37.4499 166 -38.2997 167 -38.1306 168 -37.2610 169 -37.7283 170 -37.4233 171 -37.4515 172 -37.6323 173 -37.7338 174 -38.0420 175 -37.8787 176 -38.1816 177 -38.2709 178 -37.2850 179 -37.6858 180 -37.3832 181 -37.2158 182 -37.8815 183 -38.1157 184 -38.1942 185 -37.7582 186 -38.3384 187 -38.3728 188 -37.7108 189 -37.7536 190 -37.6080 191 -37.8210 192 -36.8954 193 -37.0510 194 -37.3519 195 -37.5841 196 -39.8675 197 -36.8314 E-fermi : -0.4038 XC(G=0): -7.3481 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9880 2.00000 2 -22.6639 2.00000 3 -22.6597 2.00000 4 -22.6263 2.00000 5 -22.6180 2.00000 6 -22.5785 2.00000 7 -22.5506 2.00000 8 -22.5336 2.00000 9 -22.4683 2.00000 10 -22.4455 2.00000 11 -22.3982 2.00000 12 -22.3948 2.00000 13 -22.3552 2.00000 14 -22.2791 2.00000 15 -22.2308 2.00000 16 -22.1081 2.00000 17 -22.0954 2.00000 18 -21.9792 2.00000 19 -21.9379 2.00000 20 -21.8931 2.00000 21 -21.8917 2.00000 22 -21.8643 2.00000 23 -21.8011 2.00000 24 -21.7474 2.00000 25 -21.4884 2.00000 26 -20.2749 2.00000 27 -19.9492 2.00000 28 -19.8820 2.00000 29 -19.8701 2.00000 30 -19.7736 2.00000 31 -19.7349 2.00000 32 -19.7260 2.00000 33 -19.6920 2.00000 34 -19.6487 2.00000 35 -19.3885 2.00000 36 -18.1634 2.00000 37 -18.1021 2.00000 38 -17.9777 2.00000 39 -17.9324 2.00000 40 -17.7502 2.00000 41 -17.2835 2.00000 42 -17.1337 2.00000 43 -17.1159 2.00000 44 -16.9769 2.00000 45 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0.004983 0.012394 -0.008138 10.98521 2.77609 2.61494 -0.018343 0.010037 -0.000104 12.00673 11.28747 5.04728 -0.008791 -0.001826 -0.000423 1.50636 1.26750 4.57979 0.009054 0.003815 -0.004634 10.41104 13.32004 10.30809 -0.002476 -0.000780 -0.006818 2.25847 3.71437 11.02496 -0.013416 -0.008428 -0.045487 1.23405 1.00991 10.84303 -0.005533 -0.024717 -0.007528 4.73990 4.42843 5.11436 0.033454 0.033885 0.007910 8.21612 7.44253 4.88219 -0.012271 -0.013202 0.011284 2.04833 8.09856 9.14958 0.009646 -0.000412 -0.004791 5.95763 10.59929 9.39182 0.005275 0.007308 -0.002102 6.23335 1.43978 3.14808 0.008336 -0.010801 -0.005855 10.58349 5.66192 9.00874 0.013472 0.008973 -0.002215 13.11679 4.90896 5.21363 0.006096 -0.003489 -0.009594 8.82297 10.87845 6.93333 -0.002677 -0.006148 -0.005605 10.29338 9.68823 2.71470 -0.000975 0.003317 0.018651 1.35537 9.91280 11.91707 0.000771 -0.001367 0.000906 1.04769 5.26708 0.46805 0.000483 -0.002785 0.006496 5.25087 10.35845 2.41173 -0.003775 -0.002030 -0.005426 5.40874 11.61909 4.54478 0.007135 -0.001100 -0.004799 2.23293 9.21450 6.18826 -0.004422 -0.000149 0.006772 2.08700 7.94177 4.05811 -0.011167 -0.003285 -0.000583 6.52250 11.56682 6.70100 0.002433 0.001519 -0.000703 7.54412 0.08762 7.70785 0.013626 0.000283 0.007530 3.63421 1.72689 8.49792 -0.000235 0.005435 0.005731 2.60695 13.15220 7.49520 -0.012418 0.004851 0.000381 5.40453 6.19391 9.69380 0.003701 0.008034 -0.004300 8.97584 3.30030 11.85397 0.003890 -0.003326 0.008689 10.33926 7.69362 0.77667 -0.004308 0.003293 -0.007592 12.08468 9.42763 0.84417 -0.001272 -0.002072 0.002897 10.19780 11.48546 11.04082 0.004846 -0.001914 -0.001909 8.45519 9.74328 10.93912 0.003333 -0.000938 -0.010546 1.24385 11.84561 0.10234 0.003116 -0.006470 -0.005888 1.80624 12.53622 2.42008 0.019447 -0.001120 0.003019 11.14162 13.06743 3.24935 -0.010506 0.007140 0.006854 10.58050 12.27815 0.97847 -0.013489 0.000099 -0.003084 1.47816 1.83054 7.61072 0.011910 -0.000715 -0.003001 10.98658 12.22775 7.70503 -0.009890 -0.005132 0.004739 9.86642 1.11495 11.93826 -0.002582 -0.007165 -0.010463 9.21989 1.89189 0.70879 -0.011190 -0.001775 -0.006621 13.34289 2.68174 1.64536 -0.001832 0.002825 0.009628 0.47587 1.85594 12.88899 0.023511 -0.001836 0.004883 9.01387 4.06896 1.18277 -0.006825 0.001699 0.007104 7.09712 5.24145 2.22814 -0.005258 0.002393 0.001993 8.54150 4.13883 6.12639 -0.002326 0.000069 0.000703 10.44257 2.90781 5.07074 0.003407 0.000602 0.003377 7.29201 9.10134 7.22449 0.004628 0.005710 -0.003267 3.17338 6.15470 7.16249 -0.006040 -0.007572 -0.004650 1.13645 10.14061 9.28812 -0.002247 -0.010655 -0.008397 13.50970 12.13339 9.93687 -0.011314 -0.007864 -0.009577 3.60223 0.32952 11.53813 -0.009461 -0.002204 -0.001836 4.77097 11.68443 11.02967 0.011496 0.002870 0.002110 13.30013 3.36721 11.21674 0.003819 -0.003468 -0.006703 11.58023 3.42748 9.42308 -0.000144 -0.000013 0.001880 1.17901 5.01099 6.92165 -0.002424 0.001784 -0.000452 2.91343 4.40112 8.57645 0.014323 -0.003100 -0.008942 11.88290 7.29137 3.71947 -0.003314 -0.000910 -0.004613 9.78757 8.42184 8.21569 -0.003878 0.000676 0.003398 7.83898 10.64468 2.44773 -0.001125 -0.001775 0.003535 6.40817 12.53636 1.73168 -0.000794 -0.002254 -0.003895 7.89437 1.43259 5.00391 0.000358 -0.000887 -0.002934 9.33660 13.00345 5.72755 0.001161 0.000919 0.006320 4.03037 2.70195 3.03964 0.011803 -0.002704 -0.002271 2.85708 3.44511 0.96297 -0.001914 0.007494 0.008402 5.90731 1.54341 12.05026 0.000931 -0.003888 -0.004296 7.09954 0.86832 0.62214 0.006674 -0.006097 -0.002531 11.34260 6.63440 10.34822 0.000982 -0.004230 -0.001089 3.78175 2.87282 12.20003 -0.000174 -0.004528 0.011312 ----------------------------------------------------------------------------------- total drift: -0.016101 -0.042838 0.058942 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6097165213 eV energy without entropy= -1428.6584150028 energy(sigma->0) = -1428.62594935 d Force = 0.5402604E-03[ 0.116E-03, 0.964E-03] d Energy = 0.5602842E-03-0.200E-04 d Force =-0.3165563E+00[-0.317E+00,-0.316E+00] d Ewald =-0.3165547E+00-0.155E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000560 1 .order -0.000540 -0.000964 -0.000116 (g-gl).g = 0.180E-02 g.g = 0.191E-02 gl.gl = 0.265E-02 g(Force) = 0.191E-02 g(Stress)= 0.000E+00 ortho = 0.120E-03 gamma = 0.67654 trial = 0.48389 opt step = 0.55017 (harmonic = 0.55017) maximal distance =0.00142853 next E = -1428.609704 (d E = -0.00055) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.6411174E-05 (-0.2907574E-03) number of electron 691.9999999 magnetization augmentation part 29.5017247 magnetization free energy = -0.142860972576E+04 energy without entropy= -0.142865840111E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 2) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.5087735E-05 (-0.6748707E-05) number of electron 691.9999999 magnetization augmentation part 29.5017247 magnetization free energy = -0.142860973085E+04 energy without entropy= -0.142865841585E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1580 2 -55.2443 3 -55.2624 4 -57.1811 5 -55.1045 6 -55.3087 7 -55.3252 8 -55.2093 9 -57.2456 10 -57.2652 11 -55.3611 12 -54.4436 13 -54.3235 14 -55.8737 15 -54.3777 16 -54.4927 17 -55.6905 18 -54.2727 19 -54.3670 20 -55.4150 21 -54.4209 22 -54.2603 23 -57.4362 24 -55.5439 25 -55.5398 26 -57.4761 27 -55.4430 28 -55.5509 29 -55.5144 30 -55.3637 31 -57.4095 32 -57.4621 33 -55.3337 34 -54.1359 35 -54.0852 36 -55.4446 37 -53.8978 38 -54.1579 39 -55.5898 40 -54.1588 41 -54.3212 42 -55.2691 43 -54.2811 44 -54.1379 45 -57.3192 46 -55.3452 47 -55.4271 48 -57.3138 49 -55.2951 50 -55.4997 51 -55.2678 52 -55.2133 53 -56.9552 54 -57.5136 55 -55.3875 56 -54.2197 57 -54.3058 58 -55.7170 59 -54.1943 60 -54.2863 61 -55.9989 62 -54.4045 63 -54.5801 64 -55.4273 65 -54.6844 66 -54.5278 67 -57.2377 68 -55.4083 69 -55.4072 70 -57.2962 71 -55.2479 72 -55.3537 73 -55.3977 74 -55.3283 75 -57.3370 76 -57.1934 77 -55.3294 78 -54.1892 79 -54.2401 80 -55.7677 81 -54.1556 82 -54.2041 83 -56.4598 84 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-3751.51869 104.38896 -2964.26192 -202.30189 2266.72689 1115.28884 Hartree 6027.59000 9681.71149 6538.79741 -322.66481 1159.26527 205.68066 E(xc) -2772.14997 -2774.23548 -2771.99368 0.97958 5.80176 4.87690 Local -10903.82197-18510.06551-12264.21153 551.60495 -3354.65409 -1241.93023 n-local -1259.83043 -1258.39768 -1257.51297 -8.13855 0.02039 -5.15545 augment 137.06438 139.38496 140.83577 -0.37309 2.27098 0.26184 Kinetic 11605.83890 11703.86366 11662.60668 -16.92502 -81.25271 -74.98708 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.0134013 -17.5352106 -19.9258511 2.1811704 -1.8215149 4.0354855 in kB -13.7046071 -11.4361863 -12.9953241 1.4225248 -1.1879631 2.6318797 external PRESSURE = -12.7120392 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 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-0.004244 -0.001143 3.78174 2.87277 12.20006 -0.000040 -0.004545 0.011440 ----------------------------------------------------------------------------------- total drift: -0.015673 -0.042037 0.055245 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6097308453 eV energy without entropy= -1428.6584158472 energy(sigma->0) = -1428.62595918 d Force = 0.1028549E-04[ 0.466E-05, 0.159E-04] d Energy = 0.1432400E-04-0.404E-05 d Force =-0.4346555E-01[-0.435E-01,-0.435E-01] d Ewald =-0.4346509E-01-0.454E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3297654E-03 (-0.6730130E-02) number of electron 691.9999998 magnetization augmentation part 29.5017840 magnetization free energy = -0.142861005552E+04 energy without entropy= -0.142865874682E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1292554E-03 (-0.1582332E-03) number of electron 691.9999998 magnetization augmentation part 29.5014420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9526 0.9526 free energy = -0.142861018478E+04 energy without entropy= -0.142865890543E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 3) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.6330396E-05 (-0.3740907E-05) number of electron 691.9999998 magnetization augmentation part 29.5014420 magnetization free energy = -0.142861017845E+04 energy without entropy= -0.142865889924E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1576 2 -55.2441 3 -55.2621 4 -57.1798 5 -55.1047 6 -55.3086 7 -55.3252 8 -55.2095 9 -57.2458 10 -57.2652 11 -55.3609 12 -54.4438 13 -54.3234 14 -55.8737 15 -54.3778 16 -54.4929 17 -55.6907 18 -54.2726 19 -54.3675 20 -55.4153 21 -54.4214 22 -54.2606 23 -57.4349 24 -55.5442 25 -55.5400 26 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10.31591 8.50263 0.05446 -0.009355 -0.002563 -0.006157 11.30776 9.47402 0.08242 0.008886 -0.001958 0.005274 11.27950 10.52973 12.64591 0.009829 0.009505 0.000277 10.24171 10.63642 11.72006 0.009739 -0.005365 -0.000630 9.25937 9.65225 11.66807 -0.001264 -0.000517 -0.010264 12.64313 11.96964 0.42318 0.005505 -0.004343 0.002472 0.44539 12.10251 0.79784 -0.008433 0.000410 0.006935 0.76430 12.50164 2.10227 -0.005527 -0.008537 -0.018242 13.27277 12.80096 2.99565 0.012591 -0.002866 0.006606 11.93882 12.77606 2.56669 -0.002178 -0.004623 -0.011972 11.61976 12.34723 1.29470 -0.007668 0.001764 -0.003139 12.61887 12.31910 5.28937 0.006251 0.009173 0.001623 12.67458 13.03312 6.57049 0.019927 0.003587 -0.014508 0.19305 0.48015 6.50594 -0.001794 -0.006951 0.004735 0.67537 0.53261 5.08134 -0.004952 -0.009066 0.000937 0.61428 1.16879 7.64081 0.003938 -0.004484 -0.002023 13.38367 0.96393 8.79036 0.002923 -0.006282 0.010280 12.21852 0.20206 8.76542 0.008314 0.003126 0.001340 11.85106 12.89300 7.67538 -0.000945 -0.004935 -0.002186 11.52223 0.30969 10.05903 0.001900 0.002688 0.009180 0.04701 1.49069 10.20468 0.001691 0.015988 0.006145 11.98351 1.47480 12.21781 0.014225 -0.000176 -0.004429 10.63329 1.48731 12.61421 -0.002056 0.013445 0.026144 10.26750 1.93238 0.41320 -0.002664 -0.000863 -0.006671 11.23696 2.39842 1.30293 -0.008615 0.000073 -0.012002 12.58299 2.36417 0.92980 -0.002223 0.000978 -0.001357 12.95650 1.89416 13.14416 -0.005765 0.008027 0.012884 9.83396 3.38843 3.06226 0.008107 -0.005606 -0.012070 8.88329 4.03054 2.26115 -0.000861 0.002990 0.003851 7.81443 4.70907 2.85408 -0.013923 0.009252 0.008117 7.68298 4.75165 4.24121 -0.001765 0.001081 -0.008250 8.62995 4.09255 5.03866 -0.007624 0.006244 -0.000247 9.69252 3.41068 4.45833 0.007949 -0.001645 -0.014144 5.44075 5.37571 5.40494 0.005976 -0.010615 -0.007852 5.16311 6.51757 6.35224 0.012232 0.003671 -0.000881 6.27287 7.37150 6.34530 -0.008530 0.002964 0.010588 7.21995 6.88227 5.31953 -0.002847 0.001049 0.007732 6.41710 8.45179 7.21393 0.003863 -0.010003 -0.009209 5.34636 8.66032 8.07188 -0.017393 0.002989 0.004154 4.19180 7.87548 8.02900 0.003577 -0.001827 -0.005419 4.06882 6.77156 7.18068 -0.005917 0.007479 0.007986 3.18711 8.49967 8.93818 0.002871 -0.000821 -0.005836 5.14589 9.76035 9.04748 -0.024301 -0.009729 -0.005054 3.07658 10.78997 10.01280 0.003778 0.000974 -0.001254 1.71172 10.94182 9.74327 -0.000898 0.012772 -0.002242 1.04106 12.11058 10.09541 -0.012910 0.005506 -0.002897 1.74092 13.19306 10.63635 -0.002132 -0.009545 -0.002650 3.07201 12.99844 11.02249 -0.010032 0.000368 -0.005014 3.73123 11.80187 10.73717 -0.000536 0.004700 -0.001464 1.49518 3.64338 10.05437 -0.000363 -0.004921 0.021042 0.09416 3.06694 10.20681 0.010517 -0.012429 0.014099 12.63706 3.59459 9.21905 -0.024790 -0.000988 0.003604 13.03359 4.31098 8.14126 -0.009164 -0.003272 -0.003203 0.90474 4.53363 7.86269 0.013155 -0.008678 0.008677 1.86072 4.18659 8.75509 0.005424 0.003685 -0.013520 11.13856 5.87178 7.93130 0.004853 0.008447 -0.004063 10.92698 6.99726 7.01447 0.001791 -0.001196 0.000909 11.57362 6.71384 5.80227 -0.003537 0.002394 0.003543 12.36585 5.47181 5.99076 -0.005899 0.005478 0.004734 11.44620 7.53943 4.68734 -0.003851 -0.001602 0.003081 10.68376 8.68381 4.90112 -0.006904 0.006459 0.003314 10.15938 9.01461 6.15264 -0.003203 -0.005926 0.004943 10.23922 8.17789 7.25406 -0.000408 -0.000917 -0.001754 9.38065 10.26233 6.02842 -0.003447 -0.004323 0.005228 10.15061 9.66864 3.92254 -0.006914 0.003219 -0.003685 8.65876 11.69536 4.14580 0.001807 0.001493 0.003634 7.86095 11.58235 3.00256 0.002839 -0.003806 0.004244 7.06413 12.65241 2.59317 -0.003240 0.003550 -0.000340 7.06551 0.36951 3.33918 -0.000437 0.004798 0.002398 7.90758 0.49621 4.44978 -0.000302 -0.004154 -0.002258 8.70382 12.90725 4.84774 0.003736 -0.000233 0.007792 5.61093 1.72762 1.94560 -0.003466 0.002523 -0.001988 4.42072 2.45394 2.05137 0.003083 -0.000788 -0.002003 3.77784 2.86484 0.88579 0.002654 -0.001274 0.015360 4.30221 2.54750 13.09971 -0.008620 0.001064 0.008119 5.48806 1.81815 13.01831 0.003091 -0.006038 0.006197 6.16133 1.41529 0.70040 0.009586 -0.007256 0.001819 12.12894 6.88566 10.95633 -0.001937 -0.004568 0.003091 3.40972 8.49038 1.83352 -0.001863 0.001458 -0.000496 6.21505 2.14931 8.83680 -0.004155 -0.003319 -0.003258 8.44705 7.44410 12.35954 0.008500 0.004362 0.000769 13.45345 13.01472 4.39456 0.000548 -0.000673 -0.006735 12.34660 1.05365 10.90386 0.009290 -0.000181 -0.008474 6.75532 5.62800 4.89995 -0.000734 0.006020 -0.006215 3.78566 9.66806 9.47740 -0.003570 -0.003183 -0.000556 12.11295 5.04200 7.33842 -0.001310 -0.004425 -0.000385 9.35843 10.57869 4.66587 -0.006330 0.001897 -0.001140 3.80770 11.09657 6.71804 -0.000747 0.010054 -0.000985 12.24149 4.87121 12.11778 0.002914 0.000234 0.005267 12.60011 8.98601 10.07527 0.006944 0.001006 -0.002279 3.11077 6.24056 2.43933 -0.005794 0.005802 0.004005 3.33420 10.48959 0.60055 -0.002697 0.000313 0.001592 12.31355 11.47114 12.63940 -0.004543 -0.005505 0.007881 7.79994 1.04723 10.17925 -0.001716 0.006196 0.003569 4.82304 3.82709 7.98450 0.000693 -0.002226 0.009884 9.80390 5.74300 13.27480 0.007600 0.000888 0.002992 6.52820 8.42413 11.40299 0.011552 -0.001076 -0.007129 10.98488 2.77651 2.61461 -0.015396 0.009583 0.004559 12.00635 11.28764 5.04714 -0.003252 0.006508 0.001464 1.50644 1.26734 4.57987 0.001992 -0.003935 -0.003440 10.41120 13.32033 10.30786 -0.011288 -0.003384 -0.003247 2.25849 3.71372 11.02463 -0.002054 -0.006246 -0.035048 1.23395 1.00945 10.84344 -0.010440 -0.018321 -0.007936 4.74058 4.42820 5.11393 0.019401 0.018245 0.004647 8.21607 7.44262 4.88295 -0.000874 -0.008673 0.003714 2.04846 8.09801 9.14921 0.003705 0.000896 -0.000635 5.95706 10.59969 9.39194 -0.005244 -0.005532 -0.008778 6.23354 1.43963 3.14806 0.006745 -0.009214 -0.008159 10.58435 5.66199 9.00912 0.012853 0.010079 -0.002068 13.11657 4.90914 5.21339 -0.000146 0.000347 -0.003151 8.82271 10.87811 6.93338 -0.006773 -0.001446 -0.002547 10.29336 9.68856 2.71482 0.000568 0.002876 0.010069 1.35531 9.91288 11.91696 0.000798 -0.001351 0.000784 1.04768 5.26685 0.46840 0.000319 -0.003820 0.007206 5.25078 10.35826 2.41118 -0.006651 -0.002032 -0.000544 5.40910 11.61892 4.54451 0.004947 -0.002331 -0.003826 2.23304 9.21476 6.18849 -0.002864 -0.000322 0.003454 2.08658 7.94178 4.05811 -0.006610 0.001419 -0.000730 6.52241 11.56679 6.70094 0.001006 0.002826 -0.000116 7.54444 0.08759 7.70825 0.008031 -0.000051 0.006928 3.63439 1.72732 8.49831 0.001604 0.001805 0.003870 2.60684 13.15253 7.49526 -0.009040 0.004878 -0.000038 5.40481 6.19453 9.69372 0.005961 0.005862 -0.003214 8.97569 3.30005 11.85411 0.004428 -0.002487 0.009180 10.33903 7.69346 0.77655 -0.004532 0.003772 -0.007942 12.08435 9.42725 0.84429 0.000566 -0.000192 0.003430 10.19815 11.48547 11.04062 0.004802 -0.000722 -0.002400 8.45552 9.74347 10.93848 0.003555 -0.002393 -0.008999 1.24373 11.84523 0.10183 -0.000863 -0.005543 -0.001764 1.80652 12.53616 2.41995 0.013183 -0.001634 0.001948 11.14165 13.06772 3.24964 -0.005892 0.004264 -0.000161 10.58022 12.27819 0.97833 -0.007132 -0.000309 -0.001928 1.47870 1.83048 7.61071 0.006737 -0.004442 -0.002730 10.98656 12.22779 7.70506 -0.009205 -0.005049 0.004444 9.86674 1.11464 11.93783 -0.005104 -0.006037 -0.008881 9.21961 1.89175 0.70839 -0.010271 -0.000057 -0.004490 13.34249 2.68191 1.64609 -0.006299 0.000679 0.002937 0.47624 1.85585 12.88947 0.014156 -0.001810 0.004615 9.01339 4.06920 1.18282 -0.004904 0.000629 0.002974 7.09693 5.24154 2.22790 -0.004552 0.001574 0.004248 8.54151 4.13875 6.12654 -0.004246 0.001383 -0.000090 10.44235 2.90814 5.07080 0.007160 -0.002280 0.005919 7.29186 9.10169 7.22460 0.003514 0.004548 -0.003219 3.17340 6.15421 7.16199 -0.004785 -0.005360 -0.003629 1.13667 10.13998 9.28779 -0.002044 -0.005657 -0.007253 13.50933 12.13293 9.93639 -0.004117 -0.006205 -0.007754 3.60158 0.32983 11.53813 -0.009819 -0.007047 -0.004163 4.77094 11.68485 11.02972 0.007566 0.000663 -0.000634 13.30043 3.36710 11.21686 0.004530 -0.003473 -0.012687 11.58012 3.42735 9.42346 0.006999 0.002106 -0.001253 1.17862 5.01116 6.92143 -0.003247 -0.000041 0.002098 2.91324 4.40078 8.57600 0.018455 -0.001900 -0.010990 11.88253 7.29153 3.71932 -0.002388 -0.001822 -0.005886 9.78751 8.42162 8.21587 -0.004938 0.001765 0.003804 7.83878 10.64454 2.44779 -0.000085 -0.000849 0.005177 6.40834 12.53610 1.73163 -0.000537 -0.001240 -0.002507 7.89442 1.43272 5.00382 0.000349 -0.001153 -0.002658 9.33652 13.00369 5.72783 0.000461 -0.001011 0.004399 4.03093 2.70187 3.04014 0.013491 -0.004020 -0.007927 2.85729 3.44538 0.96359 0.000524 0.005319 0.007140 5.90719 1.54337 12.05013 -0.000507 -0.003624 -0.000869 7.09989 0.86807 0.62197 -0.000522 -0.002338 -0.001751 11.34304 6.63430 10.34843 -0.000772 -0.004472 -0.002634 3.78168 2.87253 12.20035 -0.001064 -0.003574 0.010018 ----------------------------------------------------------------------------------- total drift: -0.013636 -0.039742 0.052360 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6101784479 eV energy without entropy= -1428.6588992395 energy(sigma->0) = -1428.62641871 d Force = 0.4411556E-03[ 0.331E-03, 0.552E-03] d Energy = 0.4476027E-03-0.645E-05 d Force =-0.8314024E+00[-0.831E+00,-0.831E+00] d Ewald =-0.8314025E+00 0.175E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000448 1 .order -0.000441 -0.000552 -0.000331 (g-gl).g = 0.257E-02 g.g = 0.251E-02 gl.gl = 0.191E-02 g(Force) = 0.251E-02 g(Stress)= 0.000E+00 ortho = 0.703E-04 gamma = 1.34459 trial = 0.21205 opt step = 0.52954 (harmonic = 0.52954) maximal distance =0.00193917 next E = -1428.610420 (d E = -0.00069) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1515639E-04 (-0.1498063E-01) number of electron 691.9999996 magnetization augmentation part 29.5020404 magnetization free energy = -0.142861016962E+04 energy without entropy= -0.142865894275E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2762170E-03 (-0.3427065E-03) number of electron 691.9999996 magnetization augmentation part 29.5014339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 0.9613 free energy = -0.142861044584E+04 energy without entropy= -0.142865926530E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1223602E-04 (-0.8970976E-05) number of electron 691.9999996 magnetization augmentation part 29.5016689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 1.0188 1.8853 free energy = -0.142861043360E+04 energy without entropy= -0.142865927016E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 4) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.1140128E-05 (-0.3428718E-05) number of electron 691.9999996 magnetization augmentation part 29.5016689 magnetization free energy = -0.142861043246E+04 energy without entropy= -0.142865930766E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1563 2 -55.2422 3 -55.2603 4 -57.1787 5 -55.1036 6 -55.3072 7 -55.3240 8 -55.2080 9 -57.2460 10 -57.2650 11 -55.3606 12 -54.4440 13 -54.3233 14 -55.8740 15 -54.3782 16 -54.4933 17 -55.6910 18 -54.2724 19 -54.3677 20 -55.4156 21 -54.4216 22 -54.2607 23 -57.4343 24 -55.5448 25 -55.5406 26 -57.4777 27 -55.4444 28 -55.5525 29 -55.5159 30 -55.3648 31 -57.4090 32 -57.4611 33 -55.3349 34 -54.1365 35 -54.0856 36 -55.4460 37 -53.8989 38 -54.1587 39 -55.5906 40 -54.1597 41 -54.3234 42 -55.2708 43 -54.2831 44 -54.1392 45 -57.3195 46 -55.3454 47 -55.4273 48 -57.3126 49 -55.2965 50 -55.5002 51 -55.2672 52 -55.2136 53 -56.9569 54 -57.5128 55 -55.3887 56 -54.2207 57 -54.3071 58 -55.7183 59 -54.1960 60 -54.2882 61 -55.9996 62 -54.4032 63 -54.5795 64 -55.4262 65 -54.6839 66 -54.5272 67 -57.2380 68 -55.4064 69 -55.4053 70 -57.2940 71 -55.2467 72 -55.3528 73 -55.3965 74 -55.3273 75 -57.3374 76 -57.1898 77 -55.3278 78 -54.1881 79 -54.2388 80 -55.7657 81 -54.1537 82 -54.2030 83 -56.4592 84 -55.0416 85 -55.0378 86 -56.0543 87 -55.1953 88 -54.6354 89 -57.8786 90 -55.6101 91 -55.6160 92 -57.7280 93 -55.4244 94 -55.4509 95 -55.4327 96 -55.4107 97 -57.3558 98 -57.3044 99 -55.4619 100 -54.5572 101 -54.4434 102 -55.8749 103 -54.3268 104 -54.5332 105 -55.4764 106 -53.8056 107 -53.8640 108 -53.6713 109 -53.9957 110 -54.0599 111 -70.2847 112 -70.6198 113 -70.9171 114 -70.8781 115 -70.7012 116 -70.5776 117 -70.6049 118 -70.7060 119 -71.1974 120 -70.8041 121 -77.2662 122 -75.8481 123 -75.8217 124 -75.9473 125 -76.0019 126 -76.8700 127 -76.1039 128 -76.1972 129 -76.1467 130 -76.1612 131 -77.3144 132 -76.0958 133 -75.9461 134 -75.5413 135 -75.7637 136 -77.1984 137 -75.8712 138 -76.0300 139 -76.0226 140 -75.8935 141 -77.1383 142 -76.6966 143 -76.4488 144 -76.0696 145 -75.9946 146 -37.9640 147 -38.1151 148 -37.6243 149 -37.6355 150 -37.7584 151 -37.7684 152 -37.4943 153 -37.5127 154 -37.7536 155 -37.6556 156 -38.4135 157 -38.2263 158 -37.2919 159 -37.4218 160 -36.9700 161 -37.2915 162 -37.3469 163 -37.4328 164 -37.5882 165 -37.4469 166 -38.2956 167 -38.1301 168 -37.2618 169 -37.7284 170 -37.4191 171 -37.4467 172 -37.6351 173 -37.7346 174 -38.0437 175 -37.8821 176 -38.1791 177 -38.2694 178 -37.2826 179 -37.6808 180 -37.3794 181 -37.2117 182 -37.8771 183 -38.1125 184 -38.1912 185 -37.7591 186 -38.3399 187 -38.3726 188 -37.7117 189 -37.7530 190 -37.6083 191 -37.8210 192 -36.8926 193 -37.0495 194 -37.3497 195 -37.5806 196 -39.8675 197 -36.8326 E-fermi : -0.4044 XC(G=0): -7.3481 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9869 2.00000 2 -22.6620 2.00000 3 -22.6566 2.00000 4 -22.6243 2.00000 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12.34695 1.05383 10.90408 -0.011256 -0.006412 -0.004141 6.75560 5.62790 4.90006 -0.003957 0.009474 -0.008879 3.78540 9.66828 9.47717 -0.011659 -0.012636 -0.001324 12.11332 5.04238 7.33865 -0.002994 -0.004755 -0.011297 9.35831 10.57883 4.66598 -0.007151 0.001378 -0.004519 3.80807 11.09694 6.71769 -0.005632 0.009032 0.005060 12.24222 4.87122 12.11855 -0.000554 -0.000727 0.001873 12.60114 8.98593 10.07560 0.005883 -0.007910 0.003827 3.11010 6.24045 2.43941 -0.001244 0.005712 0.008079 3.33348 10.48961 0.59993 0.002471 0.003719 0.006543 12.31357 11.47090 12.63974 -0.006806 -0.007820 -0.002307 7.79969 1.04715 10.17926 -0.012200 0.029998 -0.001597 4.82280 3.82759 7.98535 0.003152 -0.007781 0.006012 9.80420 5.74269 13.27472 -0.018749 0.013497 -0.015563 6.52937 8.42502 11.40274 0.025651 -0.029671 -0.001844 10.98442 2.77705 2.61422 -0.008782 0.004746 0.006382 12.00586 11.28783 5.04697 0.009133 0.023511 0.006117 1.50656 1.26717 4.57995 -0.014642 -0.019731 0.002174 10.41138 13.32068 10.30757 -0.021972 -0.007690 0.002627 2.25846 3.71291 11.02407 0.021909 0.000341 -0.006787 1.23381 1.00883 10.84391 -0.017417 -0.007215 -0.009263 4.74152 4.42803 5.11344 -0.011677 -0.017962 -0.004419 8.21597 7.44268 4.88391 0.018678 0.000650 -0.010028 2.04863 8.09734 9.14874 -0.007062 0.002701 0.006141 5.95639 10.60021 9.39208 -0.027444 -0.033383 -0.021465 6.23381 1.43942 3.14802 0.002572 -0.004064 -0.011050 10.58544 5.66211 9.00957 0.008994 0.010512 -0.003490 13.11633 4.90935 5.21305 -0.012736 0.009353 0.011182 8.82240 10.87767 6.93344 -0.012475 0.007665 0.004040 10.29334 9.68897 2.71502 0.003135 0.001892 -0.009311 1.35523 9.91298 11.91683 0.000995 -0.001756 0.000719 1.04768 5.26655 0.46885 0.000224 -0.005055 0.007918 5.25064 10.35801 2.41049 -0.010022 -0.002126 0.005610 5.40955 11.61870 4.54417 0.002231 -0.003853 -0.002639 2.23316 9.21508 6.18879 -0.000203 -0.000278 -0.001216 2.08605 7.94178 4.05812 -0.000297 0.007543 -0.000813 6.52230 11.56675 6.70087 -0.002001 0.006115 0.001406 7.54487 0.08755 7.70877 -0.000972 -0.000687 0.005740 3.63462 1.72786 8.49880 0.004643 -0.003762 0.000776 2.60666 13.15295 7.49532 -0.003611 0.004870 -0.000524 5.40518 6.19530 9.69362 0.008295 0.003162 -0.002049 8.97552 3.29974 11.85432 0.004636 -0.000919 0.009258 10.33874 7.69327 0.77637 -0.004876 0.003495 -0.007877 12.08393 9.42678 0.84445 0.003685 0.002067 0.004739 10.19859 11.48546 11.04036 0.004676 0.000825 -0.003032 8.45594 9.74370 10.93768 0.003193 -0.004029 -0.007323 1.24359 11.84475 0.10120 -0.007400 -0.003648 0.004719 1.80693 12.53609 2.41979 0.001834 -0.002411 -0.000903 11.14165 13.06809 3.25002 0.002167 -0.000275 -0.011076 10.57984 12.27825 0.97815 0.002304 -0.000663 -0.000244 1.47939 1.83041 7.61070 -0.000512 -0.009291 -0.002559 10.98650 12.22783 7.70510 -0.007575 -0.004283 0.003804 9.86712 1.11423 11.93727 -0.006285 -0.003464 -0.004550 9.21924 1.89157 0.70788 -0.007612 0.002071 -0.002114 13.34199 2.68212 1.64699 -0.012859 -0.002549 -0.006625 0.47675 1.85574 12.89007 -0.001733 -0.001591 0.005212 9.01280 4.06949 1.18291 -0.002085 -0.000507 -0.003734 7.09669 5.24166 2.22761 -0.004444 0.001249 0.006493 8.54151 4.13866 6.12672 -0.006669 0.003166 -0.000421 10.44209 2.90854 5.07088 0.011913 -0.005880 0.008871 7.29170 9.10213 7.22473 0.001420 0.002313 -0.003239 3.17341 6.15358 7.16136 -0.002819 -0.002143 -0.002202 1.13694 10.13919 9.28736 -0.000790 0.002145 -0.004751 13.50886 12.13234 9.93578 0.005310 -0.003932 -0.005150 3.60076 0.33021 11.53813 -0.010515 -0.013507 -0.007376 4.77094 11.68537 11.02979 0.000656 -0.001858 -0.004582 13.30080 3.36696 11.21698 0.005224 -0.003319 -0.019430 11.58000 3.42720 9.42393 0.012971 0.004284 -0.004533 1.17814 5.01137 6.92115 -0.004618 -0.002912 0.006322 2.91306 4.40035 8.57543 0.023534 -0.000093 -0.013535 11.88206 7.29172 3.71913 -0.001158 -0.002871 -0.007013 9.78743 8.42136 8.21611 -0.005963 0.003101 0.003907 7.83853 10.64437 2.44788 0.001356 0.000043 0.006988 6.40856 12.53577 1.73156 0.000149 0.000142 -0.000426 7.89449 1.43286 5.00370 0.000403 -0.001521 -0.002425 9.33643 13.00399 5.72819 -0.000033 -0.003377 0.002240 4.03165 2.70176 3.04074 0.015607 -0.005734 -0.015169 2.85755 3.44573 0.96437 0.004637 0.001949 0.005486 5.90704 1.54331 12.04996 -0.002705 -0.002840 0.004519 7.10033 0.86774 0.62175 -0.009914 0.002772 -0.000577 11.34359 6.63415 10.34869 -0.002584 -0.004713 -0.004591 3.78159 2.87218 12.20077 -0.002241 -0.002172 0.008282 ----------------------------------------------------------------------------------- total drift: -0.021822 -0.038497 0.056096 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6104324628 eV energy without entropy= -1428.6593076602 energy(sigma->0) = -1428.62672420 d Force = 0.2267950E-03[-0.416E-04, 0.495E-03] d Energy = 0.2540148E-03-0.272E-04 d Force =-0.1244901E+01[-0.124E+01,-0.124E+01] d Ewald =-0.1244901E+01-0.333E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2254709E-03 (-0.1024638E-01) number of electron 691.9999995 magnetization augmentation part 29.5027625 magnetization free energy = -0.142861065907E+04 energy without entropy= -0.142865953070E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1986696E-03 (-0.2428073E-03) number of electron 691.9999995 magnetization augmentation part 29.5022695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9438 0.9438 free energy = -0.142861085774E+04 energy without entropy= -0.142865972329E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.9745214E-05 (-0.6581432E-05) number of electron 691.9999995 magnetization augmentation part 29.5022695 magnetization free energy = -0.142861084800E+04 energy without entropy= -0.142865973490E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1560 2 -55.2428 3 -55.2607 4 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88 -54.6359 89 -57.8781 90 -55.6100 91 -55.6160 92 -57.7281 93 -55.4245 94 -55.4510 95 -55.4327 96 -55.4109 97 -57.3560 98 -57.3042 99 -55.4622 100 -54.5573 101 -54.4434 102 -55.8753 103 -54.3269 104 -54.5338 105 -55.4768 106 -53.8054 107 -53.8643 108 -53.6710 109 -53.9959 110 -54.0605 111 -70.2823 112 -70.6200 113 -70.9167 114 -70.8778 115 -70.7004 116 -70.5794 117 -70.6083 118 -70.7064 119 -71.1977 120 -70.8053 121 -77.2633 122 -75.8481 123 -75.8205 124 -75.9475 125 -76.0014 126 -76.8699 127 -76.1045 128 -76.1961 129 -76.1492 130 -76.1621 131 -77.3126 132 -76.0971 133 -75.9466 134 -75.5391 135 -75.7635 136 -77.1960 137 -75.8681 138 -76.0277 139 -76.0226 140 -75.8934 141 -77.1380 142 -76.6953 143 -76.4500 144 -76.0694 145 -75.9934 146 -37.9629 147 -38.1145 148 -37.6254 149 -37.6367 150 -37.7585 151 -37.7693 152 -37.4921 153 -37.5121 154 -37.7529 155 -37.6566 156 -38.4138 157 -38.2256 158 -37.2925 159 -37.4233 160 -36.9695 161 -37.2929 162 -37.3460 163 -37.4303 164 -37.5875 165 -37.4496 166 -38.2949 167 -38.1293 168 -37.2582 169 -37.7300 170 -37.4200 171 -37.4449 172 -37.6345 173 -37.7372 174 -38.0437 175 -37.8804 176 -38.1775 177 -38.2684 178 -37.2805 179 -37.6836 180 -37.3790 181 -37.2109 182 -37.8795 183 -38.1162 184 -38.1913 185 -37.7576 186 -38.3385 187 -38.3719 188 -37.7120 189 -37.7533 190 -37.6077 191 -37.8223 192 -36.8940 193 -37.0492 194 -37.3494 195 -37.5838 196 -39.8655 197 -36.8327 E-fermi : -0.4038 XC(G=0): -7.3480 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9881 2.00000 2 -22.6619 2.00000 3 -22.6553 2.00000 4 -22.6258 2.00000 5 -22.6176 2.00000 6 -22.5766 2.00000 7 -22.5545 2.00000 8 -22.5349 2.00000 9 -22.4655 2.00000 10 -22.4453 2.00000 11 -22.4010 2.00000 12 -22.3946 2.00000 13 -22.3545 2.00000 14 -22.2824 2.00000 15 -22.2291 2.00000 16 -22.1050 2.00000 17 -22.0898 2.00000 18 -21.9813 2.00000 19 -21.9337 2.00000 20 -21.8938 2.00000 21 -21.8873 2.00000 22 -21.8704 2.00000 23 -21.8017 2.00000 24 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2267.30116 1116.02949 Hartree 6030.89496 9683.35868 6537.68555 -322.08203 1159.68733 205.22774 E(xc) -2772.15617 -2774.23535 -2771.99474 0.98055 5.80261 4.88184 Local -10910.59957-18513.37777-12261.70969 550.16843 -3355.63426 -1242.02211 n-local -1259.84999 -1258.36419 -1257.49543 -8.13910 0.02404 -5.17597 augment 137.08336 139.37274 140.84543 -0.37166 2.27129 0.25968 Kinetic 11606.37569 11703.49632 11662.48338 -16.97756 -81.26654 -75.05730 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.7726430 -17.6773118 -19.9772576 2.2214955 -1.8143742 4.1433507 in kB -13.5475884 -11.5288625 -13.0288506 1.4488241 -1.1833061 2.7022276 external PRESSURE = -12.7017671 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice 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12.20119 -0.004315 -0.000702 0.006151 ----------------------------------------------------------------------------------- total drift: -0.017033 -0.035265 0.049383 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6108479982 eV energy without entropy= -1428.6597348994 energy(sigma->0) = -1428.62714363 d Force = 0.3899841E-03[ 0.244E-03, 0.536E-03] d Energy = 0.4155354E-03-0.256E-04 d Force =-0.1631712E+01[-0.163E+01,-0.163E+01] d Ewald =-0.1631713E+01 0.131E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000416 1 .order -0.000390 -0.000536 -0.000244 (g-gl).g = 0.243E-02 g.g = 0.229E-02 gl.gl = 0.251E-02 g(Force) = 0.229E-02 g(Stress)= 0.000E+00 ortho =-0.131E-03 gamma = 0.96780 trial = 0.24844 opt step = 0.45535 (harmonic = 0.45535) maximal distance =0.00217728 next E = -1428.610924 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2144748E-04 (-0.7017127E-02) number of electron 691.9999993 magnetization augmentation part 29.5034998 magnetization free energy = -0.142861083630E+04 energy without entropy= -0.142865968461E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1228369E-03 (-0.1572264E-03) number of electron 691.9999993 magnetization augmentation part 29.5030792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0216 1.0216 free energy = -0.142861095913E+04 energy without entropy= -0.142865982176E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 3) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.6172238E-05 (-0.5026421E-05) number of electron 691.9999993 magnetization augmentation part 29.5030792 magnetization free energy = -0.142861095296E+04 energy without entropy= -0.142865981916E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1552 2 -55.2423 3 -55.2602 4 -57.1770 5 -55.1038 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Hartree 6031.88585 9683.96412 6537.44916 -321.97827 1159.80222 205.17147 E(xc) -2772.16517 -2774.24253 -2772.00299 0.98013 5.80240 4.88394 Local -10912.68439-18514.69894-12260.97974 550.05770 -3355.81250 -1242.35321 n-local -1259.86645 -1258.38147 -1257.50421 -8.13762 0.02626 -5.18379 augment 137.08950 139.37297 140.85117 -0.37049 2.27176 0.25829 Kinetic 11606.51754 11703.46483 11662.50171 -16.96465 -81.25890 -75.08751 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6871955 -17.6412154 -19.9817841 2.1996942 -1.8318053 4.2249143 in kB -13.4918609 -11.5053210 -13.0318028 1.4346057 -1.1946744 2.7554221 external PRESSURE = -12.6763282 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 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9.06756 3.10746 -0.011463 -0.007949 0.000535 4.61198 10.08926 3.24916 -0.003602 -0.003844 -0.001483 4.69877 10.80027 4.44770 0.007941 0.001982 -0.010968 3.84362 10.46919 5.49678 0.001342 0.009839 -0.000547 2.91191 9.43147 5.36339 0.003539 0.007579 -0.001954 2.82801 8.73131 4.17324 0.000084 0.014428 0.016662 4.49066 12.27166 7.01707 -0.010395 0.007486 -0.014280 5.87902 12.37310 7.04801 0.007993 -0.008232 0.000766 6.46141 0.03104 7.62251 0.008290 0.015044 0.011721 5.65216 1.03903 8.15012 0.003235 0.009746 0.005847 4.25907 0.94575 8.07384 0.002281 -0.001346 -0.000639 3.68403 13.29525 7.50303 0.006939 -0.008069 0.000164 7.21428 2.06233 9.84214 -0.008814 0.015759 0.000066 7.33439 3.43231 10.41436 0.008268 0.003164 0.009703 6.37308 4.24695 9.80832 -0.007580 0.000932 -0.004860 5.68213 3.45019 8.77118 -0.000552 0.006984 0.008850 6.16978 5.57788 10.16221 0.010037 0.000003 0.003405 7.04720 6.06101 11.12572 -0.012399 -0.001661 -0.013519 8.02764 5.25349 11.70785 0.003475 -0.000542 0.001422 8.19655 3.90880 11.39635 -0.008762 -0.001079 -0.003527 8.88414 6.10625 12.55975 -0.004413 -0.001531 -0.014586 7.24316 7.45466 11.61032 0.021696 -0.015731 -0.003655 9.31080 8.56379 12.55262 -0.007554 -0.001580 -0.008931 10.31552 8.50240 0.05412 0.007314 0.011997 -0.004556 11.30766 9.47357 0.08260 -0.002806 -0.000477 -0.008002 11.27992 10.52916 12.64554 0.003546 0.000309 0.016750 10.24238 10.63628 11.71940 0.010661 -0.002758 -0.006725 9.25979 9.65241 11.66657 0.013665 0.000724 -0.000746 12.64301 11.96925 0.42335 -0.014180 -0.010558 0.004249 0.44517 12.10144 0.79756 0.009098 -0.001426 -0.012913 0.76451 12.50080 2.10141 0.014487 0.000600 0.012551 13.27286 12.80051 2.99497 -0.001385 -0.004991 -0.004626 11.93825 12.77594 2.56610 0.008765 0.002392 0.011311 11.61896 12.34683 1.29433 -0.001327 0.005896 0.001673 12.61885 12.31921 5.28915 0.007941 0.015597 -0.004131 12.67545 13.03293 6.57018 -0.010724 -0.010863 0.012788 0.19360 0.47953 6.50591 0.011742 0.001085 0.001404 0.67532 0.53153 5.08068 -0.002426 0.000447 0.019818 0.61547 1.16823 7.64082 -0.002032 -0.006198 0.010723 13.38479 0.96269 8.79099 0.011829 0.016000 -0.009994 12.21946 0.20150 8.76564 -0.002045 -0.006149 -0.000323 11.85146 12.89247 7.67535 0.009562 0.003589 -0.003216 11.52294 0.31009 10.05936 -0.022284 -0.012382 0.000141 0.04674 1.49053 10.20550 0.028763 0.006874 -0.013222 11.98353 1.47535 12.21843 0.012322 0.003240 -0.003148 10.63265 1.48802 12.61463 0.019008 -0.012441 -0.035230 10.26662 1.93298 0.41265 -0.016497 0.001964 0.009252 11.23606 2.39893 1.30207 -0.002682 0.014201 0.010830 12.58258 2.36493 0.93009 -0.012872 0.003046 0.015414 12.95662 1.89483 13.14489 0.018903 -0.000469 -0.002636 9.83357 3.38927 3.06210 -0.009510 -0.001006 -0.010239 8.88250 4.03103 2.26121 -0.007907 0.007330 0.002106 7.81347 4.70963 2.85379 0.002982 -0.001525 0.004893 7.68307 4.75185 4.24069 -0.012830 0.009875 0.013270 8.62935 4.09294 5.03891 0.014319 -0.006913 -0.014826 9.69220 3.41114 4.45825 0.000743 0.004277 -0.005047 5.44188 5.37534 5.40451 -0.001735 -0.006337 -0.001361 5.16367 6.51733 6.35234 -0.018740 -0.007113 0.008701 6.27290 7.37138 6.34615 -0.003225 -0.005761 -0.004777 7.21961 6.88192 5.32040 0.028681 0.015958 0.004642 6.41696 8.45204 7.21391 -0.012463 0.007957 0.016418 5.34511 8.66068 8.07158 0.017980 0.001409 -0.015836 4.19117 7.87546 8.02803 0.000517 0.002115 0.006066 4.06836 6.77123 7.18026 0.005173 -0.008064 -0.010437 3.18701 8.49938 8.93757 -0.013322 -0.004936 -0.007739 5.14407 9.76080 9.04730 -0.012265 -0.023869 -0.018575 3.07612 10.79052 10.01183 0.001309 0.000300 0.001929 1.71125 10.94192 9.74173 -0.002854 -0.002135 -0.004508 1.04003 12.11046 10.09393 -0.002833 -0.015586 -0.001902 1.74028 13.19213 10.63590 -0.016774 -0.004210 -0.009339 3.07129 12.99838 11.02167 -0.006329 -0.002571 0.000546 3.73110 11.80224 10.73628 0.003548 0.005546 0.004211 1.49517 3.64305 10.05385 -0.004283 -0.010483 -0.025952 0.09474 3.06684 10.20674 -0.015816 -0.016132 0.001507 12.63635 3.59457 9.21903 0.013921 -0.002270 0.007050 13.03340 4.31095 8.14115 -0.010600 -0.013719 0.009605 0.90452 4.53335 7.86226 -0.001030 -0.000759 -0.011365 1.86062 4.18597 8.75349 0.019117 -0.003042 0.021909 11.13993 5.87232 7.93165 0.002505 0.012006 -0.000951 10.92727 6.99756 7.01484 -0.002125 0.004726 -0.000486 11.57359 6.71462 5.80249 -0.002364 -0.006445 0.000138 12.36576 5.47261 5.99073 -0.003211 0.003988 0.005704 11.44540 7.53957 4.68716 -0.006172 0.002618 0.003355 10.68245 8.68363 4.90118 0.003123 0.003086 0.000190 10.15836 9.01420 6.15283 -0.005671 0.000559 -0.001954 10.23860 8.17772 7.25429 0.001044 -0.002216 0.007139 9.37978 10.26197 6.02827 -0.005738 -0.003286 0.019348 10.15007 9.66896 3.92275 -0.009480 0.004410 -0.005003 8.65861 11.69557 4.14625 0.001585 0.000484 0.003658 7.86093 11.58193 3.00299 -0.003230 0.009443 0.001539 7.06420 12.65214 2.59330 0.002926 -0.003414 0.002868 7.06570 0.36927 3.33940 0.003354 -0.008235 -0.007624 7.90772 0.49612 4.44991 0.001522 0.001269 0.005206 8.70384 12.90732 4.84853 -0.001804 0.002167 -0.002017 5.61141 1.72702 1.94543 0.008441 -0.006589 -0.002178 4.42154 2.45350 2.05200 0.006406 -0.001045 0.006094 3.77817 2.86469 0.88715 -0.004740 0.004202 0.002283 4.30194 2.54699 13.10074 0.004185 -0.007492 0.014719 5.48795 1.81734 13.01858 -0.001343 -0.002071 0.004164 6.16199 1.41425 0.70030 -0.004201 0.002047 -0.001325 12.12974 6.88544 10.95727 0.002540 -0.004776 0.008326 3.40882 8.49083 1.83388 0.000386 0.000617 -0.006184 6.21463 2.14904 8.83740 -0.006105 0.022264 -0.003158 8.44859 7.44453 12.35882 0.002543 -0.003966 0.002670 13.45336 13.01434 4.39379 0.000976 -0.001105 -0.000812 12.34721 1.05395 10.90429 -0.018899 -0.004115 0.001088 6.75591 5.62795 4.90001 -0.009079 0.017132 -0.003138 3.78479 9.66830 9.47682 -0.017114 -0.013185 0.000482 12.11376 5.04281 7.33871 -0.007234 -0.001866 -0.015186 9.35800 10.57905 4.66603 -0.000454 -0.010641 0.006328 3.80847 11.09765 6.71732 -0.007721 -0.000057 0.000039 12.24321 4.87122 12.11966 -0.004943 -0.009905 0.003184 12.60268 8.98565 10.07614 0.001810 0.000598 -0.005749 3.10914 6.24043 2.43969 -0.000679 0.012468 0.007163 3.33254 10.48971 0.59920 0.002215 -0.005965 0.011778 12.31345 11.47040 12.64015 0.005305 0.000497 -0.013281 7.79906 1.04771 10.17923 0.011423 -0.010018 0.013605 4.82252 3.82812 7.98667 -0.001883 -0.006980 -0.000976 9.80421 5.74256 13.27428 0.016455 0.003279 0.012402 6.53154 8.42561 11.40234 -0.005455 0.009113 -0.012341 10.98359 2.77790 2.61382 0.009123 -0.006496 -0.004679 12.00538 11.28862 5.04687 -0.011117 -0.009325 0.000138 1.50641 1.26650 4.58010 0.014650 0.004800 -0.016789 10.41115 13.32099 10.30722 0.011856 0.007722 -0.001841 2.25890 3.71179 11.02316 0.022674 0.001567 -0.006435 1.23324 1.00780 10.84436 -0.012099 0.006654 -0.001056 4.74256 4.42741 5.11266 0.011479 0.018574 0.009553 8.21624 7.44279 4.88502 -0.010558 -0.015138 0.001554 2.04872 8.09647 9.14822 -0.000262 0.007265 0.006395 5.95486 10.60020 9.39180 0.011702 0.007366 -0.005455 6.23424 1.43903 3.14772 -0.000580 0.005029 -0.003174 10.58716 5.66251 9.01013 0.003139 0.011293 0.003698 13.11572 4.90985 5.21284 0.004563 -0.004130 -0.007200 8.82168 10.87724 6.93359 -0.005946 0.000547 -0.006894 10.29337 9.68959 2.71510 0.001603 -0.000056 0.008803 1.35515 9.91308 11.91666 0.001507 -0.008755 0.003772 1.04768 5.26604 0.46964 0.000880 0.004416 0.003905 5.25024 10.35763 2.40965 -0.008630 -0.000375 0.005044 5.41023 11.61832 4.54364 0.005443 0.001127 -0.001858 2.23332 9.21551 6.18918 0.000485 0.001130 -0.000499 2.08530 7.94195 4.05810 0.000064 0.008022 -0.000678 6.52210 11.56682 6.70080 -0.005987 0.012241 0.004749 7.54545 0.08748 7.70962 -0.009537 -0.002110 0.003911 3.63503 1.72853 8.49949 0.007945 -0.008745 -0.001917 2.60634 13.15364 7.49540 -0.005755 0.003113 -0.000746 5.40586 6.19645 9.69344 0.008267 0.000646 -0.002941 8.97540 3.29929 11.85480 0.000097 0.004537 0.006513 10.33823 7.69308 0.77596 -0.006167 0.002153 -0.006940 12.08345 9.42617 0.84477 0.009461 0.003380 0.009182 10.19930 11.48548 11.03995 0.005941 -0.002200 0.000188 8.45658 9.74393 10.93639 0.002349 -0.004920 -0.006789 1.24324 11.84400 0.10042 -0.013636 -0.001627 0.011909 1.80753 12.53593 2.41956 -0.015815 -0.004457 -0.008302 11.14170 13.06860 3.25029 0.005590 -0.002671 -0.016676 10.57936 12.27831 0.97790 -0.004027 -0.001955 -0.003592 1.48033 1.83011 7.61062 -0.007264 -0.013812 -0.002429 10.98626 12.22778 7.70524 -0.001503 -0.000748 0.001963 9.86750 1.11360 11.93639 0.005331 0.005776 0.012005 9.21856 1.89137 0.70713 -0.008694 0.004200 0.000672 13.34102 2.68236 1.64810 -0.010810 -0.001826 -0.007598 0.47742 1.85555 12.89101 -0.015505 0.000033 0.007594 9.01193 4.06989 1.18295 -0.000551 -0.001993 -0.001532 7.09625 5.24186 2.22736 -0.009128 0.004497 0.004930 8.54136 4.13860 6.12696 -0.007984 0.004507 -0.005947 10.44199 2.90897 5.07119 0.007325 -0.003208 0.001709 7.29151 9.10279 7.22484 -0.004617 -0.004399 -0.004241 3.17336 6.15266 7.16045 0.003289 0.006196 0.000941 1.13729 10.13813 9.28666 0.004974 0.016065 0.000556 13.50832 12.13144 9.93481 -0.003132 -0.000185 -0.004744 3.59940 0.33043 11.53796 -0.007530 -0.011270 -0.006281 4.77095 11.68604 11.02978 -0.003110 -0.003432 -0.006856 13.30144 3.36668 11.21671 0.001186 0.001920 -0.006057 11.58012 3.42708 9.42448 -0.006481 0.002624 -0.002013 1.17737 5.01160 6.92091 -0.001851 -0.003811 0.005427 2.91333 4.39975 8.57435 0.014715 -0.002254 -0.010763 11.88140 7.29193 3.71870 -0.003838 -0.002142 0.001274 9.78718 8.42106 8.21653 -0.003907 0.002540 -0.002235 7.83822 10.64414 2.44815 0.003166 -0.000486 0.008515 6.40885 12.53531 1.73145 -0.001196 0.002083 0.000019 7.89458 1.43303 5.00349 0.000066 -0.004566 -0.003833 9.33630 13.00433 5.72873 0.001107 -0.004515 0.003193 4.03299 2.70148 3.04125 0.012334 -0.003824 -0.008830 2.85801 3.44626 0.96557 0.007286 -0.000889 0.005324 5.90679 1.54317 12.04982 -0.004989 -0.002636 0.007038 7.10071 0.86735 0.62144 -0.002302 -0.002450 -0.000212 11.34429 6.63385 10.34894 -0.002030 -0.005021 -0.003910 3.78141 2.87164 12.20154 -0.005901 0.000578 0.004402 ----------------------------------------------------------------------------------- total drift: -0.016575 -0.034616 0.049931 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6109529606 eV energy without entropy= -1428.6598191631 energy(sigma->0) = -1428.62724169 d Force = 0.9313885E-04[-0.167E-04, 0.203E-03] d Energy = 0.1049624E-03-0.118E-04 d Force =-0.1359276E+01[-0.136E+01,-0.136E+01] d Ewald =-0.1359277E+01 0.695E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2354006E-03 (-0.1029933E-01) number of electron 691.9999992 magnetization augmentation part 29.5038090 magnetization free energy = -0.142861119453E+04 energy without entropy= -0.142866004405E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1826269E-03 (-0.2257042E-03) number of electron 691.9999992 magnetization augmentation part 29.5033225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9785 0.9785 free energy = -0.142861137716E+04 energy without entropy= -0.142866020215E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.9848736E-05 (-0.6152934E-05) number of electron 691.9999992 magnetization augmentation part 29.5033225 magnetization free energy = -0.142861136731E+04 energy without entropy= -0.142866020270E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1544 2 -55.2421 3 -55.2597 4 -57.1764 5 -55.1040 6 -55.3074 7 -55.3243 8 -55.2094 9 -57.2460 10 -57.2646 11 -55.3608 12 -54.4447 13 -54.3244 14 -55.8749 15 -54.3794 16 -54.4946 17 -55.6904 18 -54.2713 19 -54.3679 20 -55.4148 21 -54.4208 22 -54.2604 23 -57.4330 24 -55.5434 25 -55.5395 26 -57.4760 27 -55.4439 28 -55.5505 29 -55.5140 30 -55.3642 31 -57.4086 32 -57.4589 33 -55.3341 34 -54.1356 35 -54.0854 36 -55.4469 37 -53.8990 38 -54.1593 39 -55.5918 40 -54.1604 41 -54.3250 42 -55.2713 43 -54.2842 44 -54.1408 45 -57.3181 46 -55.3445 47 -55.4263 48 -57.3117 49 -55.2965 50 -55.4993 51 -55.2663 52 -55.2134 53 -56.9561 54 -57.5130 55 -55.3895 56 -54.2213 57 -54.3087 58 -55.7196 59 -54.1965 60 -54.2901 61 -56.0000 62 -54.4025 63 -54.5802 64 -55.4266 65 -54.6844 66 -54.5276 67 -57.2368 68 -55.4062 69 -55.4048 70 -57.2948 71 -55.2465 72 -55.3514 73 -55.3964 74 -55.3281 75 -57.3371 76 -57.1872 77 -55.3281 78 -54.1883 79 -54.2394 80 -55.7660 81 -54.1525 82 -54.2039 83 -56.4596 84 -55.0434 85 -55.0378 86 -56.0545 87 -55.1944 88 -54.6359 89 -57.8775 90 -55.6098 91 -55.6159 92 -57.7279 93 -55.4247 94 -55.4510 95 -55.4329 96 -55.4112 97 -57.3565 98 -57.3034 99 -55.4620 100 -54.5572 101 -54.4432 102 -55.8754 103 -54.3268 104 -54.5341 105 -55.4769 106 -53.8046 107 -53.8645 108 -53.6710 109 -53.9961 110 -54.0607 111 -70.2803 112 -70.6197 113 -70.9172 114 -70.8787 115 -70.6999 116 -70.5786 117 -70.6101 118 -70.7067 119 -71.1982 120 -70.8052 121 -77.2640 122 -75.8468 123 -75.8204 124 -75.9478 125 -76.0016 126 -76.8721 127 -76.1047 128 -76.1943 129 -76.1495 130 -76.1608 131 -77.3139 132 -76.0962 133 -75.9469 134 -75.5380 135 -75.7611 136 -77.1961 137 -75.8648 138 -76.0284 139 -76.0216 140 -75.8928 141 -77.1385 142 -76.6952 143 -76.4499 144 -76.0704 145 -75.9917 146 -37.9630 147 -38.1130 148 -37.6278 149 -37.6391 150 -37.7584 151 -37.7694 152 -37.4929 153 -37.5129 154 -37.7517 155 -37.6561 156 -38.4126 157 -38.2223 158 -37.2925 159 -37.4223 160 -36.9686 161 -37.2922 162 -37.3488 163 -37.4310 164 -37.5882 165 -37.4525 166 -38.2937 167 -38.1260 168 -37.2555 169 -37.7337 170 -37.4229 171 -37.4468 172 -37.6327 173 -37.7385 174 -38.0415 175 -37.8767 176 -38.1753 177 -38.2669 178 -37.2790 179 -37.6868 180 -37.3810 181 -37.2119 182 -37.8847 183 -38.1186 184 -38.1937 185 -37.7553 186 -38.3359 187 -38.3714 188 -37.7115 189 -37.7532 190 -37.6077 191 -37.8226 192 -36.8976 193 -37.0507 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0.001062 12.13001 6.88527 10.95769 -0.003275 -0.002369 0.001842 3.40856 8.49098 1.83389 -0.000202 -0.001513 -0.003236 6.21436 2.14932 8.83748 0.004573 0.018019 0.005444 8.44910 7.44460 12.35865 -0.001220 -0.006506 -0.000569 13.45334 13.01419 4.39349 0.003301 0.002996 0.012155 12.34707 1.05395 10.90442 -0.007312 -0.000142 -0.004525 6.75594 5.62822 4.89994 -0.005855 0.015707 -0.001250 3.78424 9.66813 9.47665 -0.006587 -0.008582 -0.001251 12.11388 5.04300 7.33853 -0.009528 -0.004297 -0.005254 9.35784 10.57902 4.66615 -0.002769 -0.008612 0.009925 3.80856 11.09801 6.71713 -0.007370 -0.002442 -0.003572 12.24366 4.87108 12.12028 -0.003788 -0.006245 0.001705 12.60350 8.98551 10.07633 -0.000630 0.000126 -0.007166 3.10864 6.24060 2.43994 0.000038 0.011210 0.008844 3.33209 10.48968 0.59899 0.003253 -0.000964 0.010716 12.31346 11.47014 12.64018 0.007906 0.003465 -0.010313 7.79891 1.04786 10.17941 0.005255 -0.001700 0.009914 4.82236 3.82829 7.98733 -0.003752 -0.004889 -0.003695 9.80444 5.74253 13.27423 0.011682 0.004750 0.008352 6.53259 8.42604 11.40197 -0.000709 0.001672 -0.010733 10.98329 2.77824 2.61355 0.008499 -0.005414 -0.001212 12.00498 11.28889 5.04682 -0.007321 -0.004116 0.001290 1.50654 1.26622 4.57995 0.009165 0.000527 -0.011372 10.41120 13.32126 10.30702 -0.003260 0.000440 0.001593 2.25944 3.71124 11.02259 0.004086 -0.000473 -0.024380 1.23278 1.00736 10.84458 -0.003974 0.007862 0.002449 4.74326 4.42735 5.11239 0.006393 0.011096 0.007795 8.21623 7.44263 4.88562 0.008660 -0.003453 -0.005239 2.04876 8.09612 9.14804 -0.008531 0.003381 0.006430 5.95424 10.60030 9.39158 0.004286 0.000512 -0.008512 6.23445 1.43890 3.14752 0.002937 0.003569 0.002645 10.58808 5.66288 9.01046 0.001772 0.011762 0.003339 13.11547 4.91004 5.21263 0.004364 -0.003099 -0.006626 8.82123 10.87702 6.93358 -0.008225 0.002999 -0.000896 10.29341 9.68990 2.71526 0.000953 0.000077 0.004729 1.35513 9.91300 11.91662 0.002099 -0.008426 0.003881 1.04769 5.26584 0.47011 0.001323 0.008058 0.002634 5.24992 10.35743 2.40930 -0.006019 0.000554 0.001730 5.41065 11.61814 4.54335 0.007806 0.004026 -0.002485 2.23341 9.21575 6.18938 0.002246 0.002811 -0.001251 2.08491 7.94215 4.05808 0.001434 0.010309 0.001605 6.52192 11.56704 6.70083 -0.001495 0.007427 0.003320 7.54561 0.08741 7.71011 -0.005119 -0.001279 0.004327 3.63536 1.72875 8.49982 0.006689 -0.008463 -0.001867 2.60609 13.15403 7.49543 -0.001851 0.002280 -0.000638 5.40633 6.19704 9.69330 0.009276 -0.001161 -0.002580 8.97533 3.29912 11.85514 -0.004517 0.008241 0.003422 10.33788 7.69301 0.77565 -0.005733 0.003664 -0.007570 12.08333 9.42590 0.84507 0.005992 0.003807 0.005344 10.19975 11.48546 11.03974 0.006934 -0.002969 0.000774 8.45695 9.74398 10.93564 0.005934 -0.004974 -0.003633 1.24287 11.84359 0.10019 -0.006773 -0.003626 0.006041 1.80762 12.53579 2.41932 -0.010305 -0.004559 -0.006419 11.14181 13.06883 3.25020 0.003319 -0.001701 -0.013357 10.57906 12.27832 0.97772 -0.005647 -0.001715 -0.003627 1.48071 1.82976 7.61054 -0.007132 -0.013396 -0.001565 10.98611 12.22774 7.70534 0.005443 0.003852 0.000708 9.86777 1.11336 11.93611 0.005921 0.006263 0.011153 9.21809 1.89133 0.70675 -0.012972 0.004549 0.002441 13.34036 2.68246 1.64856 -0.005847 0.000605 -0.002512 0.47755 1.85545 12.89160 -0.007095 0.000637 0.006009 9.01147 4.07007 1.18294 -0.000891 -0.001907 0.001048 7.09589 5.24202 2.22731 -0.008186 0.003892 0.006031 8.54117 4.13863 6.12700 -0.006124 0.003720 -0.012630 10.44204 2.90914 5.07137 0.001578 0.000662 -0.005272 7.29135 9.10307 7.22483 -0.007760 -0.006811 -0.003506 3.17338 6.15228 7.16000 0.003969 0.008037 0.002003 1.13754 10.13781 9.28631 0.003754 0.016137 -0.000386 13.50799 12.13098 9.93425 -0.007381 0.000533 -0.004869 3.59859 0.33039 11.53779 -0.004467 -0.006161 -0.003445 4.77091 11.68634 11.02968 -0.001265 -0.003776 -0.006450 13.30179 3.36657 11.21649 -0.001717 0.004507 0.003822 11.58009 3.42706 9.42473 -0.009498 0.002422 -0.001253 1.17695 5.01167 6.92086 0.000920 -0.001243 -0.000990 2.91367 4.39941 8.57364 0.009934 -0.003657 -0.006492 11.88100 7.29200 3.71850 -0.005973 -0.001091 0.006791 9.78700 8.42094 8.21671 -0.003296 0.002204 -0.003048 7.83811 10.64401 2.44841 0.003598 0.001305 0.009729 6.40899 12.53511 1.73139 -0.000681 0.002752 0.001524 7.89463 1.43305 5.00332 -0.000221 -0.002523 -0.002363 9.33625 13.00444 5.72905 0.000431 -0.004773 0.001944 4.03385 2.70129 3.04138 0.008499 -0.001366 0.001295 2.85835 3.44652 0.96627 0.004098 0.000541 0.005187 5.90659 1.54305 12.04984 -0.005680 -0.002740 0.006717 7.10088 0.86712 0.62128 0.000472 -0.004282 -0.000315 11.34462 6.63363 10.34901 0.002382 -0.004273 0.000047 3.78124 2.87137 12.20200 -0.004190 -0.000407 0.007717 ----------------------------------------------------------------------------------- total drift: -0.017071 -0.034304 0.045592 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6113673115 eV energy without entropy= -1428.6602027045 energy(sigma->0) = -1428.62764578 d Force = 0.3972996E-03[ 0.260E-03, 0.535E-03] d Energy = 0.4143510E-03-0.171E-04 d Force =-0.1524698E+01[-0.152E+01,-0.152E+01] d Ewald =-0.1524697E+01-0.955E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000414 1 .order -0.000397 -0.000535 -0.000260 (g-gl).g = 0.184E-02 g.g = 0.191E-02 gl.gl = 0.229E-02 g(Force) = 0.191E-02 g(Stress)= 0.000E+00 ortho =-0.806E-04 gamma = 0.80621 trial = 0.28982 opt step = 0.56276 (harmonic = 0.56276) maximal distance =0.00202132 next E = -1428.611472 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2805593E-04 (-0.9096819E-02) number of electron 691.9999991 magnetization augmentation part 29.5040799 magnetization free energy = -0.142861134910E+04 energy without entropy= -0.142866013398E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1573694E-03 (-0.1959967E-03) number of electron 691.9999991 magnetization augmentation part 29.5036256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9990 0.9990 free energy = -0.142861150647E+04 energy without entropy= -0.142866028225E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 3) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.8196002E-05 (-0.5460735E-05) number of electron 691.9999991 magnetization augmentation part 29.5036256 magnetization free energy = -0.142861149828E+04 energy without entropy= -0.142866026971E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1538 2 -55.2419 3 -55.2593 4 -57.1761 5 -55.1042 6 -55.3072 7 -55.3241 8 -55.2096 9 -57.2455 10 -57.2643 11 -55.3606 12 -54.4446 13 -54.3247 14 -55.8753 15 -54.3797 16 -54.4948 17 -55.6906 18 -54.2714 19 -54.3683 20 -55.4151 21 -54.4208 22 -54.2608 23 -57.4329 24 -55.5434 25 -55.5396 26 -57.4758 27 -55.4440 28 -55.5504 29 -55.5141 30 -55.3642 31 -57.4087 32 -57.4582 33 -55.3337 34 -54.1351 35 -54.0850 36 -55.4468 37 -53.8987 38 -54.1592 39 -55.5920 40 -54.1603 41 -54.3252 42 -55.2717 43 -54.2844 44 -54.1413 45 -57.3174 46 -55.3448 47 -55.4266 48 -57.3117 49 -55.2965 50 -55.4991 51 -55.2664 52 -55.2136 53 -56.9559 54 -57.5131 55 -55.3893 56 -54.2210 57 -54.3089 58 -55.7196 59 -54.1962 60 -54.2903 61 -56.0000 62 -54.4022 63 -54.5800 64 -55.4262 65 -54.6844 66 -54.5278 67 -57.2360 68 -55.4058 69 -55.4046 70 -57.2953 71 -55.2464 72 -55.3512 73 -55.3965 74 -55.3281 75 -57.3371 76 -57.1864 77 -55.3289 78 -54.1886 79 -54.2400 80 -55.7669 81 -54.1529 82 -54.2047 83 -56.4595 84 -55.0445 85 -55.0385 86 -56.0552 87 -55.1949 88 -54.6367 89 -57.8775 90 -55.6098 91 -55.6161 92 -57.7280 93 -55.4250 94 -55.4510 95 -55.4330 96 -55.4115 97 -57.3569 98 -57.3028 99 -55.4617 100 -54.5571 101 -54.4431 102 -55.8752 103 -54.3266 104 -54.5341 105 -55.4765 106 -53.8037 107 -53.8641 108 -53.6706 109 -53.9959 110 -54.0604 111 -70.2796 112 -70.6190 113 -70.9183 114 -70.8803 115 -70.7000 116 -70.5770 117 -70.6102 118 -70.7071 119 -71.1989 120 -70.8049 121 -77.2646 122 -75.8459 123 -75.8207 124 -75.9478 125 -76.0019 126 -76.8729 127 -76.1042 128 -76.1935 129 -76.1489 130 -76.1590 131 -77.3147 132 -76.0946 133 -75.9464 134 -75.5384 135 -75.7590 136 -77.1972 137 -75.8638 138 -76.0305 139 -76.0216 140 -75.8913 141 -77.1383 142 -76.6955 143 -76.4492 144 -76.0716 145 -75.9911 146 -37.9638 147 -38.1125 148 -37.6289 149 -37.6401 150 -37.7582 151 -37.7689 152 -37.4946 153 -37.5142 154 -37.7518 155 -37.6557 156 -38.4119 157 -38.2204 158 -37.2920 159 -37.4207 160 -36.9683 161 -37.2908 162 -37.3515 163 -37.4329 164 -37.5893 165 -37.4536 166 -38.2936 167 -38.1240 168 -37.2553 169 -37.7356 170 -37.4246 171 -37.4492 172 -37.6315 173 -37.7382 174 -38.0396 175 -37.8746 176 -38.1746 177 -38.2666 178 -37.2796 179 -37.6886 180 -37.3829 181 -37.2129 182 -37.8880 183 -38.1193 184 -38.1960 185 -37.7544 186 -38.3343 187 -38.3717 188 -37.7109 189 -37.7531 190 -37.6082 191 -37.8224 192 -36.8997 193 -37.0519 194 -37.3490 195 -37.5881 196 -39.8588 197 -36.8291 E-fermi : -0.4021 XC(G=0): -7.3479 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9898 2.00000 2 -22.6673 2.00000 3 -22.6569 2.00000 4 -22.6265 2.00000 5 -22.6233 2.00000 6 -22.5781 2.00000 7 -22.5574 2.00000 8 -22.5355 2.00000 9 -22.4663 2.00000 10 -22.4451 2.00000 11 -22.4061 2.00000 12 -22.3955 2.00000 13 -22.3559 2.00000 14 -22.2898 2.00000 15 -22.2277 2.00000 16 -22.1040 2.00000 17 -22.0889 2.00000 18 -21.9817 2.00000 19 -21.9328 2.00000 20 -21.8946 2.00000 21 -21.8867 2.00000 22 -21.8703 2.00000 23 -21.8032 2.00000 24 -21.7440 2.00000 25 -21.4868 2.00000 26 -20.2782 2.00000 27 -19.9521 2.00000 28 -19.8896 2.00000 29 -19.8726 2.00000 30 -19.7737 2.00000 31 -19.7351 2.00000 32 -19.7286 2.00000 33 -19.6972 2.00000 34 -19.6531 2.00000 35 -19.3875 2.00000 36 -18.1644 2.00000 37 -18.1032 2.00000 38 -17.9742 2.00000 39 -17.9319 2.00000 40 -17.7527 2.00000 41 -17.2829 2.00000 42 -17.1343 2.00000 43 -17.1158 2.00000 44 -16.9767 2.00000 45 -16.9042 2.00000 46 -16.8458 2.00000 47 -16.7678 2.00000 48 -16.6909 2.00000 49 -16.5927 2.00000 50 -16.4052 2.00000 51 -16.0232 2.00000 52 -15.9563 2.00000 53 -15.8625 2.00000 54 -15.7554 2.00000 55 -15.6236 2.00000 56 -15.3631 2.00000 57 -15.2733 2.00000 58 -15.2516 2.00000 59 -15.0667 2.00000 60 -15.0094 2.00000 61 -14.9906 2.00000 62 -14.7837 2.00000 63 -14.7535 2.00000 64 -14.7242 2.00000 65 -14.4248 2.00000 66 -14.3363 2.00000 67 -14.2953 2.00000 68 -14.2214 2.00000 69 -14.1991 2.00000 70 -14.1772 2.00000 71 -14.0873 2.00000 72 -14.0331 2.00000 73 -13.9912 2.00000 74 -13.9741 2.00000 75 -13.9291 2.00000 76 -13.8714 2.00000 77 -13.7161 2.00000 78 -13.6484 2.00000 79 -13.4945 2.00000 80 -13.3886 2.00000 81 -13.0449 2.00000 82 -12.9228 2.00000 83 -12.8846 2.00000 84 -12.7837 2.00000 85 -12.6642 2.00000 86 -12.5657 2.00000 87 -12.5477 2.00000 88 -12.5073 2.00000 89 -12.4495 2.00000 90 -12.2896 2.00000 91 -12.1724 2.00000 92 -12.0012 2.00000 93 -11.9667 2.00000 94 -11.7414 2.00000 95 -11.7016 2.00000 96 -11.6228 2.00000 97 -11.4629 2.00000 98 -11.4509 2.00000 99 -11.3260 2.00000 100 -11.2105 2.00000 101 -11.1704 2.00000 102 -11.0748 2.00000 103 -11.0428 2.00000 104 -10.9953 2.00000 105 -10.9752 2.00000 106 -10.9000 2.00000 107 -10.8374 2.00000 108 -10.6905 2.00000 109 -10.6514 2.00000 110 -10.5732 2.00000 111 -10.5481 2.00000 112 -10.5320 2.00000 113 -10.4229 2.00000 114 -10.3779 2.00000 115 -10.3362 2.00000 116 -10.2699 2.00000 117 -10.2668 2.00000 118 -10.2029 2.00000 119 -10.1867 2.00000 120 -10.1048 2.00000 121 -10.0566 2.00000 122 -10.0049 2.00000 123 -9.9214 2.00000 124 -9.8023 2.00000 125 -9.7141 2.00000 126 -9.5729 2.00000 127 -9.4746 2.00000 128 -9.4214 2.00000 129 -9.3317 2.00000 130 -9.2211 2.00000 131 -9.1766 2.00000 132 -9.1185 2.00000 133 -9.0968 2.00000 134 -9.0439 2.00000 135 -8.9512 2.00000 136 -8.8617 2.00000 137 -8.8183 2.00000 138 -8.8025 2.00000 139 -8.7903 2.00000 140 -8.7084 2.00000 141 -8.6977 2.00000 142 -8.4688 2.00000 143 -8.4051 2.00000 144 -8.3485 2.00000 145 -8.2854 2.00000 146 -8.1404 2.00000 147 -8.1057 2.00000 148 -8.0789 2.00000 149 -8.0108 2.00000 150 -7.9030 2.00000 151 -7.8615 2.00000 152 -7.8422 2.00000 153 -7.7982 2.00000 154 -7.7854 2.00000 155 -7.7105 2.00000 156 -7.6687 2.00000 157 -7.6247 2.00000 158 -7.5724 2.00000 159 -7.5256 2.00000 160 -7.4230 2.00000 161 -7.3889 2.00000 162 -7.3441 2.00000 163 -7.2964 2.00000 164 -7.2152 2.00000 165 -7.1951 2.00000 166 -7.1590 2.00000 167 -7.1391 2.00000 168 -7.1229 2.00000 169 -7.1148 2.00000 170 -7.0987 2.00000 171 -7.0552 2.00000 172 -7.0324 2.00000 173 -7.0228 2.00000 174 -7.0024 2.00000 175 -6.9625 2.00000 176 -6.9358 2.00000 177 -6.9128 2.00000 178 -6.8897 2.00000 179 -6.8547 2.00000 180 -6.8231 2.00000 181 -6.8124 2.00000 182 -6.7960 2.00000 183 -6.7486 2.00000 184 -6.7409 2.00000 185 -6.6909 2.00000 186 -6.6846 2.00000 187 -6.6602 2.00000 188 -6.6370 2.00000 189 -6.5892 2.00000 190 -6.5721 2.00000 191 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Kinetic 11606.78100 11703.44628 11662.51466 -16.88706 -81.22145 -74.96281 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5736082 -17.5643733 -20.0095068 2.1855927 -1.8220708 4.1588508 in kB -13.4177810 -11.4552057 -13.0498830 1.4254089 -1.1883257 2.7123366 external PRESSURE = -12.6409566 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 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 13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) 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0.276E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.66970 5.99232 11.87447 -0.008032 -0.011202 -0.000643 0.29929 6.68892 12.47103 0.009521 -0.003457 0.006833 0.38726 7.96324 11.89244 0.003583 0.000632 -0.001439 12.84534 8.07967 10.86219 -0.005699 -0.008139 -0.001398 1.31274 8.90561 12.32549 0.006279 -0.008802 0.007118 2.12708 8.48788 13.37193 -0.000636 0.004358 -0.003178 2.05271 7.20473 0.46167 -0.002954 -0.006655 -0.000060 1.14259 6.25293 0.01705 0.002161 0.002936 0.002960 2.90678 7.17257 1.67653 0.002634 0.005179 0.005089 3.02440 9.31672 0.74079 0.003119 -0.000551 0.004957 3.67398 9.06786 3.10741 -0.005996 -0.001541 0.005437 4.61171 10.08940 3.24860 -0.012993 -0.012960 0.003786 4.69935 10.80045 4.44690 -0.006660 -0.003875 0.004534 3.84406 10.46981 5.49639 -0.001181 0.002990 -0.004075 2.91202 9.43203 5.36360 0.004118 0.011072 -0.001833 2.82734 8.73180 4.17364 0.005988 0.011385 0.001338 4.49059 12.27228 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TOTEN = -1428.6114982777 eV energy without entropy= -1428.6602697091 energy(sigma->0) = -1428.62775542 d Force = 0.1193812E-03[-0.564E-05, 0.244E-03] d Energy = 0.1309662E-03-0.116E-04 d Force =-0.1435804E+01[-0.144E+01,-0.144E+01] d Ewald =-0.1435805E+01 0.970E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2082630E-03 (-0.1413095E-01) number of electron 691.9999991 magnetization augmentation part 29.5045558 magnetization free energy = -0.142861171474E+04 energy without entropy= -0.142866044028E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2469136E-03 (-0.3050189E-03) number of electron 691.9999991 magnetization augmentation part 29.5042278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9884 0.9884 free energy = -0.142861196165E+04 energy without entropy= -0.142866066992E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1376098E-04 (-0.7767525E-05) number of electron 691.9999991 magnetization augmentation part 29.5044608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5039 0.9846 2.0232 free energy = -0.142861194789E+04 energy without entropy= -0.142866065044E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 4) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.8207135E-06 (-0.3304433E-05) number of electron 691.9999991 magnetization augmentation part 29.5044608 magnetization free energy = -0.142861194871E+04 energy without entropy= -0.142866060519E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1538 2 -55.2409 3 -55.2585 4 -57.1763 5 -55.1037 6 -55.3065 7 -55.3233 8 -55.2085 9 -57.2448 10 -57.2641 11 -55.3604 12 -54.4445 13 -54.3250 14 -55.8755 15 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0.97828 5.80279 4.88551 Local -10918.99160-18519.19844-12260.63201 549.15860 -3356.06523 -1241.56777 n-local -1259.91809 -1258.41341 -1257.56748 -8.15293 0.01529 -5.20025 augment 137.10008 139.37217 140.85149 -0.36601 2.27364 0.26472 Kinetic 11606.99867 11703.59358 11662.55814 -16.85754 -81.21542 -74.95101 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4902113 -17.4367437 -19.8495273 2.1851551 -1.7560065 4.2702876 in kB -13.3633909 -11.3719677 -12.9455469 1.4251235 -1.1452396 2.7850139 external PRESSURE = -12.5603018 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 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-.247E-03 -.115E-05 ----------------------------------------------------------------------------------------------- 0.880E+01 0.480E+01 0.607E+02 -.123E-11 0.746E-13 -.108E-11 -.883E+01 -.481E+01 -.607E+02 0.105E-02 -.149E-01 -.186E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.66986 5.99209 11.87497 -0.002450 -0.002860 -0.001327 0.29956 6.68887 12.47152 0.001459 -0.006399 0.001541 0.38745 7.96309 11.89276 0.002460 -0.002314 -0.001842 12.84567 8.07938 10.86248 -0.007123 -0.000761 -0.007690 1.31292 8.90545 12.32569 0.002963 -0.004812 0.001495 2.12710 8.48782 13.37207 -0.000828 -0.000408 -0.003341 2.05271 7.20463 0.46192 0.000092 -0.000780 -0.000496 1.14270 6.25286 0.01755 0.000658 -0.000132 0.001469 2.90650 7.17277 1.67678 0.003383 0.003970 0.004011 3.02412 9.31672 0.74073 0.006709 0.001304 0.008404 3.67344 9.06801 3.10748 -0.001327 -0.001109 0.000432 4.61135 10.08927 3.24834 -0.005809 -0.006449 0.003904 4.69956 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7.45510 11.60945 -0.007499 -0.001311 -0.011310 9.31128 8.56414 12.55131 0.004618 0.002416 -0.000255 10.31533 8.50274 0.05343 0.002641 0.001780 -0.001070 11.30779 9.47317 0.08259 0.007976 0.002484 0.007555 11.28039 10.52882 12.64591 -0.001823 -0.000195 -0.006185 10.24387 10.63594 11.71854 0.002680 -0.002443 -0.001710 9.26090 9.65255 11.66495 0.005950 -0.003423 -0.005959 12.64237 11.96827 0.42375 0.005676 0.001067 -0.001792 0.44510 12.10055 0.79705 -0.016188 0.002602 0.011273 0.76515 12.49993 2.10097 -0.015131 -0.000801 -0.001197 13.27307 12.79979 2.99416 0.005122 0.001679 0.010515 11.93831 12.77587 2.56594 0.007083 0.000502 -0.002265 11.61816 12.34690 1.29421 0.002359 -0.001844 -0.003030 12.61890 12.31964 5.28858 -0.006195 -0.003541 0.003083 12.67608 13.03234 6.57032 -0.000627 -0.000543 0.001774 0.19461 0.47881 6.50612 0.000551 -0.006649 0.003585 0.67568 0.53101 5.08090 0.008375 0.003997 -0.001781 0.61659 1.16733 7.64124 -0.003232 -0.007626 -0.005370 13.38609 0.96237 8.79117 -0.013157 0.002163 -0.005646 12.22045 0.20085 8.76589 0.000906 0.002976 -0.000328 11.85206 12.89202 7.67538 0.001153 0.001989 0.007963 11.52302 0.31005 10.05947 -0.004629 -0.001232 -0.004793 0.04798 1.49066 10.20539 -0.017802 -0.016869 -0.008224 11.98445 1.47600 12.21867 -0.004229 -0.001072 -0.003572 10.63317 1.48823 12.61374 0.008937 0.002317 0.011253 10.26530 1.93348 0.41212 0.006249 -0.002706 -0.012285 11.23474 2.40018 1.30173 -0.006795 -0.000906 -0.009980 12.58154 2.36561 0.93081 -0.010214 -0.003247 -0.005871 12.95733 1.89553 13.14584 -0.013882 -0.004635 0.000104 9.83273 3.38987 3.06139 -0.003444 -0.000520 0.005848 8.88137 4.03187 2.26122 -0.004775 0.001301 -0.001294 7.81249 4.71027 2.85402 -0.003586 0.005517 0.000717 7.68246 4.75256 4.24090 0.006366 -0.000252 0.004385 8.62940 4.09310 5.03843 -0.002155 0.005314 -0.000605 9.69228 3.41162 4.45773 0.000956 0.000027 0.003436 5.44314 5.37527 5.40428 -0.007178 0.014847 0.010799 5.16350 6.51666 6.35267 0.006613 0.001311 -0.003174 6.27264 7.37113 6.34690 0.000530 0.002922 0.005283 7.22010 6.88214 5.32193 0.011181 0.009362 -0.002023 6.41646 8.45245 7.21437 0.002521 -0.006300 -0.010318 5.34444 8.66110 8.07067 -0.009685 -0.005114 0.001844 4.19072 7.87533 8.02727 -0.003527 -0.007519 -0.004838 4.06803 6.77070 7.17960 0.000390 -0.000266 0.002673 3.18625 8.49887 8.93647 -0.011884 -0.001772 0.000482 5.14228 9.76045 9.04627 0.006324 0.002119 -0.003871 3.07569 10.79103 10.01108 -0.001324 -0.009767 -0.001016 1.71091 10.94189 9.74016 0.009164 -0.005030 0.005743 1.03876 12.10948 10.09248 -0.004009 -0.002728 0.001744 1.73875 13.19102 10.63494 -0.003344 0.003123 -0.000717 3.06998 12.99811 11.02086 -0.013580 -0.006352 -0.003676 3.73106 11.80283 10.73565 -0.009179 -0.009714 -0.004034 1.49540 3.64200 10.05251 0.003947 -0.009080 -0.025697 0.09459 3.06583 10.20662 0.012541 0.006474 -0.009871 12.63614 3.59422 9.21963 0.001764 0.000972 -0.010743 13.03288 4.31027 8.14127 0.008818 -0.004389 0.002167 0.90443 4.53272 7.86180 -0.002763 -0.004638 0.005522 1.86139 4.18544 8.75278 0.000190 0.001076 -0.010737 11.14129 5.87356 7.93197 -0.000235 -0.000465 0.002649 10.92742 6.99809 7.01516 0.000806 0.002672 -0.001092 11.57330 6.71507 5.80265 -0.003697 0.000594 -0.004535 12.36573 5.47334 5.99074 0.001810 -0.006476 -0.009171 11.44436 7.53975 4.68714 -0.001086 0.001436 -0.001936 10.68139 8.68376 4.90128 0.002489 -0.001604 0.003118 10.15710 9.01373 6.15306 0.001069 -0.000330 0.003312 10.23807 8.17758 7.25480 -0.000727 0.005528 0.000759 9.37875 10.26126 6.02900 -0.007377 0.002756 -0.000298 10.14899 9.66945 3.92301 0.003604 -0.005020 0.007090 8.65857 11.69577 4.14689 -0.000726 -0.003069 0.003837 7.86087 11.58193 3.00358 0.003623 -0.003438 0.003785 7.06432 12.65173 2.59345 0.000642 -0.002260 -0.002504 7.06613 0.36873 3.33929 0.002381 0.004308 0.000477 7.90782 0.49603 4.45016 -0.000364 -0.004353 -0.004478 8.70385 12.90747 4.84923 0.001372 -0.000682 -0.000169 5.61224 1.72615 1.94516 0.003158 -0.001068 0.003067 4.42278 2.45302 2.05265 0.007523 -0.001906 -0.003721 3.77842 2.86469 0.88874 0.007742 -0.002777 -0.002549 4.30178 2.54616 13.10241 -0.003896 0.000383 -0.007343 5.48775 1.81646 13.01911 -0.007828 0.003447 -0.001582 6.16247 1.41334 0.70011 0.002403 -0.002096 -0.000097 12.13039 6.88493 10.95847 -0.004142 0.001183 -0.000910 3.40802 8.49124 1.83391 -0.000249 -0.001918 0.005939 6.21405 2.15012 8.83788 0.009882 -0.000303 0.007649 8.45005 7.44458 12.35824 -0.003575 -0.003562 -0.005120 13.45338 13.01401 4.39327 0.003830 0.003946 0.006866 12.34685 1.05401 10.90451 0.011954 0.004506 -0.010916 6.75595 5.62901 4.89982 0.000332 0.008084 0.003042 3.78317 9.66771 9.47626 0.009713 0.001813 -0.003496 12.11394 5.04328 7.33824 -0.003275 -0.010797 0.008599 9.35742 10.57884 4.66660 -0.008917 0.000577 0.006069 3.80863 11.09867 6.71663 -0.000960 0.003185 -0.005105 12.24450 4.87075 12.12153 -0.006147 -0.007305 -0.000978 12.60511 8.98522 10.07659 -0.003890 -0.010640 -0.000387 3.10765 6.24109 2.44062 0.003426 0.006769 0.012346 3.33126 10.48969 0.59874 0.005315 0.004388 0.009247 12.31366 11.46975 12.64009 0.006093 0.005977 -0.000761 7.79857 1.04827 10.17988 -0.001917 0.005724 0.005097 4.82193 3.82859 7.98855 -0.012776 0.002155 -0.014930 9.80503 5.74259 13.27419 0.002890 0.004450 0.000435 6.53476 8.42680 11.40106 -0.002994 -0.000512 -0.010153 10.98282 2.77887 2.61304 -0.000997 -0.000829 0.005033 12.00411 11.28946 5.04677 -0.003671 -0.002196 -0.001053 1.50686 1.26559 4.57953 0.006789 0.000942 -0.005846 10.41099 13.32168 10.30669 -0.001112 -0.002131 -0.001595 2.26031 3.71009 11.02075 0.023282 -0.001211 0.013027 1.23190 1.00663 10.84512 0.007634 0.004050 0.003012 4.74469 4.42731 5.11196 -0.010117 -0.009791 0.002757 8.21667 7.44245 4.88661 0.005379 -0.001054 -0.000255 2.04855 8.09542 9.14780 -0.021022 -0.002334 0.005002 5.95291 10.60036 9.39094 0.000586 -0.005510 -0.009926 6.23498 1.43867 3.14724 0.006881 0.000168 0.004568 10.58995 5.66381 9.01119 -0.003290 0.010911 0.002713 13.11504 4.91041 5.21211 0.001374 0.000733 -0.000658 8.82014 10.87668 6.93365 -0.006309 0.004175 0.005267 10.29350 9.69054 2.71560 -0.001770 0.000405 -0.002107 1.35514 9.91272 11.91662 0.003381 -0.007971 0.004486 1.04775 5.26562 0.47106 0.001761 0.010485 0.002112 5.24920 10.35704 2.40855 -0.004803 -0.000162 -0.000032 5.41168 11.61789 4.54270 0.006001 0.002450 -0.004627 2.23366 9.21630 6.18974 0.006366 0.006623 -0.003464 2.08419 7.94277 4.05811 0.004700 0.015177 0.006532 6.52159 11.56751 6.70092 0.003237 0.003723 0.002949 7.54593 0.08727 7.71118 -0.000859 0.000160 0.004796 3.63610 1.72906 8.50046 0.003723 -0.009314 -0.002749 2.60563 13.15486 7.49548 0.011095 0.001621 -0.000159 5.40744 6.19820 9.69299 0.005684 -0.000551 -0.005123 8.97505 3.29897 11.85583 -0.005607 0.009201 0.002028 10.33708 7.69296 0.77489 -0.004645 0.004806 -0.007097 12.08313 9.42544 0.84569 0.002223 0.004895 0.000205 10.20078 11.48535 11.03933 0.009730 -0.002211 0.000704 8.45784 9.74400 10.93411 0.011661 -0.004427 0.000586 1.24212 11.84268 0.09973 -0.000743 -0.004660 0.001063 1.80771 12.53542 2.41877 -0.000055 -0.004590 -0.002577 11.14203 13.06927 3.24985 0.003868 -0.001394 -0.010349 10.57834 12.27830 0.97730 0.007036 0.000574 0.002537 1.48136 1.82884 7.61038 -0.000079 -0.007002 -0.000257 10.98602 12.22781 7.70553 0.009477 0.006030 0.000025 9.86842 1.11298 11.93571 0.005751 0.005672 0.006822 9.21685 1.89132 0.70606 0.000266 0.004842 -0.002341 13.33903 2.68270 1.64954 -0.004010 0.001178 -0.001486 0.47783 1.85528 12.89286 -0.000916 0.002141 0.005861 9.01054 4.07040 1.18300 -0.001063 -0.000801 -0.005327 7.09506 5.24241 2.22730 -0.004151 0.001370 0.011035 8.54072 4.13875 6.12676 -0.002598 0.002535 -0.015553 10.44208 2.90956 5.07154 -0.000798 0.002304 -0.011789 7.29085 9.10348 7.22478 -0.005511 -0.005846 -0.002483 3.17350 6.15167 7.15913 -0.001793 0.006762 0.004126 1.13809 10.13744 9.28558 -0.001587 0.009217 -0.005326 13.50715 12.13006 9.93303 -0.004856 -0.000418 -0.003997 3.59694 0.33028 11.53743 -0.002267 -0.002096 -0.001451 4.77085 11.68687 11.02938 -0.003450 -0.003614 -0.006963 13.30241 3.36646 11.21627 -0.002699 0.003407 0.007107 11.57982 3.42704 9.42523 -0.004614 0.002842 -0.000825 1.17616 5.01182 6.92064 0.001125 -0.004676 0.002987 2.91445 4.39864 8.57218 -0.001188 -0.004722 -0.001399 11.88007 7.29215 3.71830 -0.006069 -0.001087 0.008394 9.78658 8.42073 8.21701 -0.003422 0.002823 -0.001497 7.83794 10.64381 2.44912 0.004462 0.002013 0.010454 6.40926 12.53475 1.73133 -0.000700 0.002882 0.002333 7.89473 1.43309 5.00297 -0.000899 0.002514 0.000916 9.33615 13.00458 5.72972 -0.001073 -0.005435 -0.001024 4.03566 2.70091 3.04184 0.005390 0.000626 0.009386 2.85905 3.44707 0.96775 0.001965 0.000679 0.004858 5.90607 1.54278 12.05000 -0.006596 -0.002868 0.006226 7.10127 0.86655 0.62094 -0.003448 -0.002011 -0.000568 11.34541 6.63312 10.34923 0.004092 -0.004140 0.001909 3.78085 2.87081 12.20310 -0.001732 -0.001677 0.011137 ----------------------------------------------------------------------------------- total drift: -0.026721 -0.027869 0.054188 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6119487101 eV energy without entropy= -1428.6606051938 energy(sigma->0) = -1428.62816754 d Force = 0.4087706E-03[ 0.202E-03, 0.615E-03] d Energy = 0.4504324E-03-0.417E-04 d Force =-0.2373508E+01[-0.237E+01,-0.237E+01] d Ewald =-0.2373508E+01-0.104E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000450 1 .order -0.000409 -0.000615 -0.000202 (g-gl).g = 0.173E-02 g.g = 0.181E-02 gl.gl = 0.191E-02 g(Force) = 0.181E-02 g(Stress)= 0.000E+00 ortho =-0.207E-04 gamma = 0.90592 trial = 0.34441 opt step = 0.43945 (harmonic = 0.51279) maximal distance =0.00152810 next E = -1428.611977 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3808310E-04 (-0.1097152E-02) number of electron 691.9999990 magnetization augmentation part 29.5046559 magnetization free energy = -0.142861198597E+04 energy without entropy= -0.142866064020E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2124703E-04 (-0.2483302E-04) number of electron 691.9999990 magnetization augmentation part 29.5045241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9602 0.9602 free energy = -0.142861200722E+04 energy without entropy= -0.142866063568E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.1026005E-05 (-0.4894593E-06) number of electron 691.9999990 magnetization augmentation part 29.5045241 magnetization free energy = -0.142861200619E+04 energy without entropy= -0.142866063303E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1539 2 -55.2413 3 -55.2586 4 -57.1757 5 -55.1038 6 -55.3068 7 -55.3236 8 -55.2090 9 -57.2450 10 -57.2643 11 -55.3607 12 -54.4448 13 -54.3254 14 -55.8758 15 -54.3801 16 -54.4951 17 -55.6909 18 -54.2721 19 -54.3688 20 -55.4157 21 -54.4209 22 -54.2617 23 -57.4328 24 -55.5432 25 -55.5395 26 -57.4765 27 -55.4440 28 -55.5501 29 -55.5144 30 -55.3642 31 -57.4083 32 -57.4574 33 -55.3323 34 -54.1340 35 -54.0846 36 -55.4453 37 -53.8977 38 -54.1587 39 -55.5904 40 -54.1593 41 -54.3246 42 -55.2714 43 -54.2840 44 -54.1412 45 -57.3163 46 -55.3442 47 -55.4261 48 -57.3121 49 -55.2961 50 -55.4987 51 -55.2667 52 -55.2134 53 -56.9539 54 -57.5121 55 -55.3887 56 -54.2198 57 -54.3088 58 -55.7190 59 -54.1954 60 -54.2899 61 -56.0003 62 -54.4027 63 -54.5802 64 -55.4266 65 -54.6849 66 -54.5285 67 -57.2366 68 -55.4066 69 -55.4056 70 -57.2947 71 -55.2471 72 -55.3519 73 -55.3975 74 -55.3286 75 -57.3370 76 -57.1865 77 -55.3300 78 -54.1887 79 -54.2411 80 -55.7679 81 -54.1539 82 -54.2059 83 -56.4608 84 -55.0434 85 -55.0389 86 -56.0548 87 -55.1929 88 -54.6344 89 -57.8772 90 -55.6092 91 -55.6156 92 -57.7275 93 -55.4243 94 -55.4504 95 -55.4325 96 -55.4110 97 -57.3562 98 -57.3022 99 -55.4608 100 -54.5565 101 -54.4425 102 -55.8742 103 -54.3257 104 -54.5336 105 -55.4751 106 -53.8026 107 -53.8637 108 -53.6703 109 -53.9954 110 -54.0599 111 -70.2793 112 -70.6193 113 -70.9180 114 -70.8791 115 -70.6989 116 -70.5746 117 -70.6116 118 -70.7058 119 -71.1985 120 -70.8047 121 -77.2656 122 -75.8469 123 -75.8196 124 -75.9475 125 -76.0021 126 -76.8708 127 -76.1039 128 -76.1954 129 -76.1480 130 -76.1590 131 -77.3164 132 -76.0935 133 -75.9471 134 -75.5350 135 -75.7649 136 -77.2010 137 -75.8656 138 -76.0279 139 -76.0214 140 -75.8921 141 -77.1374 142 -76.6955 143 -76.4484 144 -76.0705 145 -75.9910 146 -37.9639 147 -38.1128 148 -37.6278 149 -37.6384 150 -37.7578 151 -37.7677 152 -37.4941 153 -37.5139 154 -37.7512 155 -37.6539 156 -38.4146 157 -38.2225 158 -37.2917 159 -37.4208 160 -36.9679 161 -37.2896 162 -37.3498 163 -37.4346 164 -37.5878 165 -37.4477 166 -38.2962 167 -38.1258 168 -37.2549 169 -37.7281 170 -37.4213 171 -37.4476 172 -37.6355 173 -37.7356 174 -38.0405 175 -37.8776 176 -38.1777 177 -38.2691 178 -37.2828 179 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3.77847 2.86467 0.88890 0.007988 -0.002842 -0.003874 4.30176 2.54607 13.10257 -0.004949 0.000781 -0.008545 5.48771 1.81638 13.01918 -0.009056 0.003557 -0.002906 6.16247 1.41328 0.70010 0.006367 -0.004915 0.000070 12.13043 6.88488 10.95858 -0.002715 0.000599 0.001078 3.40793 8.49126 1.83391 -0.000677 -0.001489 0.007727 6.21404 2.15027 8.83796 0.008470 -0.003585 0.006428 8.45018 7.44456 12.35818 -0.002428 -0.002593 -0.005993 13.45340 13.01400 4.39329 0.003506 0.003137 0.002616 12.34682 1.05402 10.90450 0.014235 0.005103 -0.011112 6.75595 5.62916 4.89980 0.000973 0.006992 0.003293 3.78302 9.66764 9.47619 0.010202 0.002736 -0.004051 12.11392 5.04331 7.33821 -0.001245 -0.011861 0.009314 9.35735 10.57880 4.66670 -0.010543 0.002375 0.004946 3.80863 11.09876 6.71654 0.000034 0.005909 -0.005820 12.24462 4.87070 12.12171 -0.005406 -0.008035 0.000721 12.60534 8.98518 10.07661 -0.001729 -0.012514 0.000283 3.10750 6.24119 2.44074 0.001897 0.006864 0.014556 3.33115 10.48970 0.59872 0.004234 0.005037 0.009190 12.31372 11.46970 12.64006 0.005136 0.005326 0.001516 7.79851 1.04835 10.17996 -0.002171 0.004943 0.006094 4.82185 3.82863 7.98872 -0.015725 0.003626 -0.015079 9.80514 5.74261 13.27420 0.002806 0.004285 -0.000894 6.53509 8.42689 11.40090 -0.001369 0.002438 -0.013055 10.98277 2.77895 2.61297 -0.003475 0.000817 0.005200 12.00398 11.28955 5.04676 -0.005468 -0.002165 -0.002126 1.50691 1.26549 4.57945 0.008001 0.001136 -0.005923 10.41092 13.32173 10.30665 0.002049 -0.000508 -0.003448 2.26041 3.70991 11.02039 0.033635 -0.003136 0.024319 1.23177 1.00654 10.84521 0.007625 0.001571 0.002828 4.74491 4.42731 5.11191 -0.011403 -0.013798 0.001435 8.21680 7.44244 4.88673 0.001723 -0.003431 0.003875 2.04848 8.09532 9.14778 -0.021378 -0.003466 0.004147 5.95270 10.60035 9.39082 0.000618 -0.003219 -0.010665 6.23508 1.43864 3.14721 0.007271 0.000471 0.004267 10.59023 5.66398 9.01130 -0.000871 0.012839 0.004150 13.11498 4.91046 5.21202 0.000365 0.001576 -0.000424 8.81996 10.87665 6.93367 -0.007653 0.002859 0.004856 10.29352 9.69063 2.71566 -0.001909 0.001728 -0.002941 1.35514 9.91266 11.91663 0.003544 -0.007978 0.004707 1.04776 5.26561 0.47121 0.001709 0.010468 0.002388 5.24909 10.35699 2.40844 -0.005364 -0.000597 0.000397 5.41185 11.61786 4.54260 0.004817 0.001166 -0.005092 2.23371 9.21640 6.18979 0.006984 0.007355 -0.003869 2.08409 7.94288 4.05812 0.005018 0.016026 0.007328 6.52155 11.56758 6.70094 0.003310 0.004034 0.003321 7.54597 0.08725 7.71134 -0.001015 0.000358 0.005007 3.63622 1.72908 8.50055 0.003306 -0.009722 -0.002935 2.60557 13.15498 7.49548 0.013637 0.001716 -0.000032 5.40763 6.19836 9.69294 0.004547 0.000160 -0.005946 8.97499 3.29898 11.85593 -0.004772 0.008435 0.002577 10.33695 7.69296 0.77476 -0.004478 0.004697 -0.006736 12.08311 9.42538 0.84578 0.002099 0.005042 -0.000110 10.20095 11.48533 11.03927 0.010359 -0.001913 0.000446 8.45799 9.74399 10.93388 0.012355 -0.004330 0.000741 1.24201 11.84253 0.09966 -0.001064 -0.004502 0.001400 1.80772 12.53536 2.41868 0.001130 -0.004658 -0.002001 11.14207 13.06933 3.24977 0.004576 -0.001542 -0.010421 10.57822 12.27829 0.97723 0.010925 0.001194 0.004306 1.48144 1.82868 7.61035 0.001794 -0.005576 -0.000009 10.98603 12.22784 7.70556 0.008619 0.005271 0.000241 9.86853 1.11294 11.93568 0.005503 0.005357 0.005762 9.21663 1.89133 0.70597 0.004977 0.004920 -0.004089 13.33884 2.68274 1.64968 -0.005012 0.000715 -0.002511 0.47787 1.85525 12.89305 -0.001590 0.002430 0.006404 9.01039 4.07044 1.18301 -0.001163 -0.000455 -0.007752 7.09492 5.24247 2.22732 -0.003303 0.000830 0.012237 8.54065 4.13877 6.12669 -0.002167 0.002457 -0.014414 10.44208 2.90964 5.07154 0.000179 0.001707 -0.011618 7.29075 9.10352 7.22476 -0.004228 -0.004909 -0.002340 3.17352 6.15160 7.15901 -0.003459 0.005995 0.004405 1.13818 10.13742 9.28547 -0.002639 0.007612 -0.006382 13.50701 12.12993 9.93284 -0.002883 -0.000953 -0.003793 3.59670 0.33026 11.53737 -0.002557 -0.002201 -0.001572 4.77084 11.68694 11.02932 -0.004442 -0.003481 -0.007230 13.30249 3.36646 11.21626 -0.002244 0.002311 0.005244 11.57976 3.42705 9.42531 -0.002678 0.002940 -0.000759 1.17605 5.01185 6.92059 0.000416 -0.006389 0.005810 2.91457 4.39852 8.57195 -0.003063 -0.004839 -0.001119 11.87992 7.29217 3.71829 -0.005665 -0.001406 0.007308 9.78652 8.42071 8.21705 -0.003610 0.002994 -0.000977 7.83792 10.64378 2.44925 0.004508 0.001665 0.010389 6.40930 12.53471 1.73132 -0.000843 0.002761 0.002219 7.89474 1.43309 5.00292 -0.001075 0.003329 0.001450 9.33613 13.00459 5.72982 -0.001362 -0.005573 -0.001388 4.03594 2.70086 3.04193 0.005701 0.000462 0.008834 2.85916 3.44716 0.96797 0.002299 0.000313 0.004913 5.90599 1.54273 12.05004 -0.006784 -0.003000 0.006363 7.10134 0.86645 0.62089 -0.005691 -0.000808 -0.000464 11.34554 6.63304 10.34927 0.003097 -0.004380 0.001301 3.78079 2.87072 12.20329 -0.001572 -0.001912 0.011354 ----------------------------------------------------------------------------------- total drift: -0.019727 -0.027557 0.047876 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6120061935 eV energy without entropy= -1428.6606330278 energy(sigma->0) = -1428.62821514 d Force = 0.4976007E-04[ 0.438E-04, 0.558E-04] d Energy = 0.5748342E-04-0.772E-05 d Force =-0.6549406E+00[-0.655E+00,-0.655E+00] d Ewald =-0.6549406E+00-0.158E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4438642E-04 (-0.4300951E-02) number of electron 691.9999990 magnetization augmentation part 29.5049744 magnetization free energy = -0.142861196283E+04 energy without entropy= -0.142866055363E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.7683181E-04 (-0.9345148E-04) number of electron 691.9999990 magnetization augmentation part 29.5047942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 0.9713 free energy = -0.142861203966E+04 energy without entropy= -0.142866061598E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 3) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4418391E-05 (-0.2054296E-05) number of electron 691.9999990 magnetization augmentation part 29.5047942 magnetization free energy = -0.142861203525E+04 energy without entropy= -0.142866060329E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1541 2 -55.2414 3 -55.2586 4 -57.1753 5 -55.1039 6 -55.3068 7 -55.3237 8 -55.2091 9 -57.2450 10 -57.2645 11 -55.3606 12 -54.4448 13 -54.3257 14 -55.8759 15 -54.3802 16 -54.4952 17 -55.6910 18 -54.2722 19 -54.3689 20 -55.4159 21 -54.4209 22 -54.2621 23 -57.4326 24 -55.5432 25 -55.5397 26 -57.4769 27 -55.4442 28 -55.5501 29 -55.5146 30 -55.3644 31 -57.4084 32 -57.4570 33 -55.3318 34 -54.1335 35 -54.0846 36 -55.4448 37 -53.8973 38 -54.1586 39 -55.5897 40 -54.1588 41 -54.3244 42 -55.2713 43 -54.2838 44 -54.1413 45 -57.3157 46 -55.3439 47 -55.4259 48 -57.3123 49 -55.2959 50 -55.4986 51 -55.2667 52 -55.2132 53 -56.9530 54 -57.5117 55 -55.3885 56 -54.2193 57 -54.3090 58 -55.7188 59 -54.1950 60 -54.2898 61 -56.0005 62 -54.4030 63 -54.5804 64 -55.4267 65 -54.6850 66 -54.5287 67 -57.2369 68 -55.4071 69 -55.4063 70 -57.2947 71 -55.2475 72 -55.3523 73 -55.3982 74 -55.3291 75 -57.3372 76 -57.1864 77 -55.3304 78 -54.1888 79 -54.2418 80 -55.7684 81 -54.1542 82 -54.2063 83 -56.4612 84 -55.0430 85 -55.0390 86 -56.0546 87 -55.1919 88 -54.6335 89 -57.8770 90 -55.6090 91 -55.6154 92 -57.7272 93 -55.4238 94 -55.4500 95 -55.4322 96 -55.4108 97 -57.3561 98 -57.3019 99 -55.4604 100 -54.5563 101 -54.4424 102 -55.8739 103 -54.3254 104 -54.5336 105 -55.4746 106 -53.8021 107 -53.8635 108 -53.6701 109 -53.9952 110 -54.0599 111 -70.2789 112 -70.6195 113 -70.9180 114 -70.8788 115 -70.6984 116 -70.5735 117 -70.6124 118 -70.7054 119 -71.1983 120 -70.8046 121 -77.2656 122 -75.8475 123 -75.8190 124 -75.9475 125 -76.0023 126 -76.8698 127 -76.1039 128 -76.1963 129 -76.1481 130 -76.1589 131 -77.3169 132 -76.0929 133 -75.9475 134 -75.5334 135 -75.7675 136 -77.2023 137 -75.8664 138 -76.0269 139 -76.0216 140 -75.8923 141 -77.1370 142 -76.6953 143 -76.4480 144 -76.0703 145 -75.9908 146 -37.9638 147 -38.1134 148 -37.6275 149 -37.6379 150 -37.7575 151 -37.7671 152 -37.4937 153 -37.5141 154 -37.7511 155 -37.6530 156 -38.4159 157 -38.2234 158 -37.2913 159 -37.4210 160 -36.9679 161 -37.2893 162 -37.3493 163 -37.4354 164 -37.5871 165 -37.4454 166 -38.2975 167 -38.1264 168 -37.2549 169 -37.7254 170 -37.4199 171 -37.4471 172 -37.6372 173 -37.7348 174 -38.0407 175 -37.8785 176 -38.1790 177 -38.2705 178 -37.2845 179 -37.6856 180 -37.3829 181 -37.2132 182 -37.8841 183 -38.1148 184 -38.1864 185 -37.7510 186 -38.3360 187 -38.3732 188 -37.7110 189 -37.7541 190 -37.6093 191 -37.8211 192 -36.8968 193 -37.0520 194 -37.3488 195 -37.5833 196 -39.8590 197 -36.8288 E-fermi : -0.4014 XC(G=0): -7.3478 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9895 2.00000 2 -22.6738 2.00000 3 -22.6569 2.00000 4 -22.6297 2.00000 5 -22.6261 2.00000 6 -22.5787 2.00000 7 -22.5573 2.00000 8 -22.5351 2.00000 9 -22.4647 2.00000 10 -22.4446 2.00000 11 -22.4043 2.00000 12 -22.3967 2.00000 13 -22.3569 2.00000 14 -22.2857 2.00000 15 -22.2266 2.00000 16 -22.1066 2.00000 17 -22.0892 2.00000 18 -21.9810 2.00000 19 -21.9341 2.00000 20 -21.8953 2.00000 21 -21.8888 2.00000 22 -21.8722 2.00000 23 -21.7953 2.00000 24 -21.7427 2.00000 25 -21.5135 2.00000 26 -20.2765 2.00000 27 -19.9533 2.00000 28 -19.8900 2.00000 29 -19.8726 2.00000 30 -19.7705 2.00000 31 -19.7307 2.00000 32 -19.7302 2.00000 33 -19.6987 2.00000 34 -19.6527 2.00000 35 -19.3867 2.00000 36 -18.1634 2.00000 37 -18.1036 2.00000 38 -17.9725 2.00000 39 -17.9335 2.00000 40 -17.7547 2.00000 41 -17.2821 2.00000 42 -17.1350 2.00000 43 -17.1171 2.00000 44 -16.9770 2.00000 45 -16.9051 2.00000 46 -16.8466 2.00000 47 -16.7697 2.00000 48 -16.6915 2.00000 49 -16.5936 2.00000 50 -16.4074 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2.00000 101 -11.1699 2.00000 102 -11.0740 2.00000 103 -11.0422 2.00000 104 -10.9965 2.00000 105 -10.9758 2.00000 106 -10.8988 2.00000 107 -10.8382 2.00000 108 -10.6886 2.00000 109 -10.6514 2.00000 110 -10.5724 2.00000 111 -10.5482 2.00000 112 -10.5315 2.00000 113 -10.4230 2.00000 114 -10.3783 2.00000 115 -10.3369 2.00000 116 -10.2706 2.00000 117 -10.2668 2.00000 118 -10.2033 2.00000 119 -10.1859 2.00000 120 -10.1057 2.00000 121 -10.0565 2.00000 122 -10.0053 2.00000 123 -9.9217 2.00000 124 -9.8014 2.00000 125 -9.7144 2.00000 126 -9.5728 2.00000 127 -9.4745 2.00000 128 -9.4212 2.00000 129 -9.3302 2.00000 130 -9.2203 2.00000 131 -9.1772 2.00000 132 -9.1176 2.00000 133 -9.0967 2.00000 134 -9.0436 2.00000 135 -8.9516 2.00000 136 -8.8614 2.00000 137 -8.8182 2.00000 138 -8.8038 2.00000 139 -8.7888 2.00000 140 -8.7075 2.00000 141 -8.6974 2.00000 142 -8.4682 2.00000 143 -8.4054 2.00000 144 -8.3487 2.00000 145 -8.2830 2.00000 146 -8.1397 2.00000 147 -8.1053 2.00000 148 -8.0800 2.00000 149 -8.0110 2.00000 150 -7.9037 2.00000 151 -7.8617 2.00000 152 -7.8431 2.00000 153 -7.7986 2.00000 154 -7.7861 2.00000 155 -7.7112 2.00000 156 -7.6694 2.00000 157 -7.6245 2.00000 158 -7.5721 2.00000 159 -7.5247 2.00000 160 -7.4240 2.00000 161 -7.3897 2.00000 162 -7.3432 2.00000 163 -7.2964 2.00000 164 -7.2148 2.00000 165 -7.1950 2.00000 166 -7.1589 2.00000 167 -7.1393 2.00000 168 -7.1224 2.00000 169 -7.1158 2.00000 170 -7.1001 2.00000 171 -7.0548 2.00000 172 -7.0328 2.00000 173 -7.0237 2.00000 174 -7.0034 2.00000 175 -6.9623 2.00000 176 -6.9355 2.00000 177 -6.9132 2.00000 178 -6.8900 2.00000 179 -6.8550 2.00000 180 -6.8232 2.00000 181 -6.8124 2.00000 182 -6.7964 2.00000 183 -6.7485 2.00000 184 -6.7412 2.00000 185 -6.6911 2.00000 186 -6.6848 2.00000 187 -6.6599 2.00000 188 -6.6369 2.00000 189 -6.5889 2.00000 190 -6.5724 2.00000 191 -6.5249 2.00000 192 -6.4777 2.00000 193 -6.4593 2.00000 194 -6.4392 2.00000 195 -6.3981 2.00000 196 -6.3800 2.00000 197 -6.3772 2.00000 198 -6.3546 2.00000 199 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.125 -4.357 -0.453 -0.029 -0.313 -0.105 -0.003 -0.070 -4.357 2.232 0.286 0.051 0.240 0.067 0.002 0.046 -0.453 0.286 1.884 -0.201 0.248 0.204 -0.039 0.035 -0.029 0.051 -0.201 1.397 0.207 -0.039 0.119 0.027 -0.313 0.240 0.248 0.207 1.529 0.035 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4475680 -17.3484684 -19.7316704 2.1850530 -1.7037771 4.3507802 in kB -13.3355796 -11.3143960 -12.8686825 1.4250569 -1.1111764 2.8375099 external PRESSURE = -12.5062194 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 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 13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-1428.6606032926 energy(sigma->0) = -1428.62822460 d Force = 0.2993733E-04[-0.276E-04, 0.875E-04] d Energy = 0.2905300E-04 0.884E-06 d Force =-0.1309806E+01[-0.131E+01,-0.131E+01] d Ewald =-0.1309806E+01 0.859E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1541018E-03 (-0.1022243E-01) number of electron 691.9999990 magnetization augmentation part 29.5051201 magnetization free energy = -0.142861219377E+04 energy without entropy= -0.142866071321E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1786646E-03 (-0.2187110E-03) number of electron 691.9999990 magnetization augmentation part 29.5048769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 0.9524 free energy = -0.142861237243E+04 energy without entropy= -0.142866088523E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 3) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.9859403E-05 (-0.5383253E-05) number of electron 691.9999990 magnetization augmentation part 29.5048769 magnetization free energy = -0.142861236257E+04 energy without entropy= -0.142866087418E+04 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ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.123 -4.356 -0.452 -0.029 -0.313 -0.105 -0.003 -0.070 -4.356 2.232 0.286 0.051 0.240 0.067 0.002 0.046 -0.452 0.286 1.884 -0.201 0.248 0.204 -0.039 0.035 -0.029 0.051 -0.201 1.397 0.207 -0.039 0.119 0.027 -0.313 0.240 0.248 0.207 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 -0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3742.61532 110.52022 -2965.18384 -200.70089 2267.82551 1116.61609 Hartree 6037.20930 9687.49952 6537.46806 -320.88347 1159.82300 204.53301 E(xc) -2772.23822 -2774.31155 -2772.06118 0.97786 5.80378 4.88790 Local -10923.01078-18521.53461-12261.57904 548.13547 -3356.22130 -1241.79052 n-local -1259.94062 -1258.43349 -1257.60250 -8.15315 0.01229 -5.21185 augment 137.09619 139.36260 140.83772 -0.36470 2.27300 0.26663 Kinetic 11607.30107 11703.82569 11662.65090 -16.82596 -81.18703 -74.93575 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.3840112 -17.2572454 -19.6554977 2.1851608 -1.6707404 4.3655113 in kB -13.2941289 -11.2549018 -12.8190039 1.4251272 -1.0896304 2.8471173 external PRESSURE = -12.4560115 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 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 13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.480E+02 -.132E+02 -.765E+02 0.516E+02 0.143E+02 0.788E+02 -.355E+01 -.114E+01 -.226E+01 -.240E-02 0.505E-03 -.337E-02 -.555E+02 0.703E+02 -.959E+02 0.560E+02 -.710E+02 0.965E+02 -.524E+00 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0.166E+02 -.273E+02 -.300E+02 -.221E+01 0.149E+01 0.508E+01 0.356E-03 0.224E-03 -.530E-03 -.401E+02 0.356E+02 0.210E+02 0.451E+02 -.385E+02 -.214E+02 -.495E+01 0.290E+01 0.481E+00 0.264E-03 0.247E-04 -.143E-03 0.563E+02 0.249E+01 0.317E+02 -.619E+02 -.434E+01 -.360E+02 0.559E+01 0.184E+01 0.431E+01 0.999E-04 0.572E-03 -.301E-04 0.982E+01 -.184E+02 0.179E+02 -.127E+02 0.202E+02 -.227E+02 0.291E+01 -.182E+01 0.484E+01 0.803E-03 0.728E-04 -.554E-04 ----------------------------------------------------------------------------------------------- 0.896E+01 0.481E+01 0.607E+02 -.647E-12 0.696E-12 0.110E-12 -.897E+01 -.484E+01 -.607E+02 -.726E-02 0.803E-02 0.166E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.67014 5.99177 11.87577 0.000587 0.000297 -0.001000 0.29995 6.68869 12.47230 -0.006867 -0.007987 -0.005173 0.38779 7.96279 11.89328 -0.000213 -0.006748 -0.002541 12.84614 8.07895 10.86284 -0.001107 -0.002996 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4.03738 2.70059 3.04246 0.006742 -0.000055 0.005104 2.85971 3.44758 0.96916 0.005212 -0.002407 0.004316 5.90547 1.54247 12.05029 -0.006689 -0.003648 0.003295 7.10156 0.86598 0.62063 -0.007930 0.000475 -0.001304 11.34619 6.63257 10.34947 -0.000706 -0.005383 -0.001065 3.78046 2.87027 12.20433 -0.004791 -0.000063 0.004619 ----------------------------------------------------------------------------------- total drift: -0.021322 -0.027830 0.050245 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6123625719 eV energy without entropy= -1428.6608741814 energy(sigma->0) = -1428.62853311 d Force = 0.3213756E-03[ 0.221E-03, 0.421E-03] d Energy = 0.3273254E-03-0.595E-05 d Force =-0.1746577E+01[-0.175E+01,-0.175E+01] d Ewald =-0.1746577E+01-0.196E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000327 1 .order -0.000321 -0.000421 -0.000221 (g-gl).g = 0.233E-02 g.g = 0.212E-02 gl.gl = 0.181E-02 g(Force) = 0.212E-02 g(Stress)= 0.000E+00 ortho =-0.145E-03 gamma = 1.29168 trial = 0.21825 opt step = 0.45997 (harmonic = 0.45997) maximal distance =0.00195647 next E = -1428.612479 (d E = -0.00044) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.7385644E-04 (-0.1250945E-01) number of electron 691.9999989 magnetization augmentation part 29.5051127 magnetization free energy = -0.142861229857E+04 energy without entropy= -0.142866076212E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.2112564E-03 (-0.2633675E-03) number of electron 691.9999989 magnetization augmentation part 29.5049220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9802 0.9802 free energy = -0.142861250983E+04 energy without entropy= -0.142866097187E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1146113E-04 (-0.7003698E-05) number of electron 691.9999989 magnetization augmentation part 29.5050032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4950 0.9867 2.0034 free energy = -0.142861249837E+04 energy without entropy= -0.142866096179E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.1467313E-05 (-0.3044423E-05) number of electron 691.9999989 magnetization augmentation part 29.5050032 magnetization free energy = -0.142861249984E+04 energy without entropy= -0.142866093415E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1536 2 -55.2401 3 -55.2571 4 -57.1755 5 -55.1027 6 -55.3058 7 -55.3225 8 -55.2076 9 -57.2440 10 -57.2647 11 -55.3601 12 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0.000836 0.011010 4.42436 2.45243 2.05298 -0.006884 0.006511 0.019494 3.77904 2.86452 0.89011 0.001949 0.001493 -0.005809 4.30147 2.54536 13.10365 -0.005982 0.004021 -0.001738 5.48716 1.81580 13.01961 0.000309 -0.003469 -0.000703 6.16284 1.41250 0.70000 0.005653 -0.005132 -0.004706 12.13075 6.88449 10.95953 0.002099 -0.000732 0.006202 3.40725 8.49149 1.83417 0.000454 0.003704 0.010095 6.21405 2.15124 8.83876 -0.003493 -0.008557 -0.001491 8.45122 7.44437 12.35747 0.004260 0.008238 -0.006741 13.45361 13.01394 4.39332 -0.000425 -0.001775 -0.007703 12.34704 1.05428 10.90417 0.004108 -0.000813 -0.004116 6.75597 5.63045 4.89976 0.007942 -0.008309 0.007819 3.78208 9.66718 9.47556 0.008001 0.002985 -0.006660 12.11385 5.04321 7.33819 0.008420 -0.008516 0.005899 9.35647 10.57859 4.66752 -0.005957 -0.000025 -0.005617 3.80865 11.09971 6.71570 0.009169 0.015702 -0.000619 12.24544 4.87002 12.12324 -0.003843 0.006207 -0.007989 12.60721 8.98444 10.07685 -0.013461 -0.001235 -0.012674 3.10637 6.24209 2.44211 0.003859 0.006353 0.011292 3.33031 10.48991 0.59879 0.005230 0.001875 0.009431 12.31422 11.46944 12.63993 -0.003888 0.000953 0.007574 7.79803 1.04906 10.18077 0.004944 -0.007983 0.009360 4.82079 3.82908 7.98967 0.004767 -0.000825 0.000369 9.80599 5.74287 13.27416 0.013630 -0.006144 0.005970 6.53771 8.42784 11.39931 -0.010019 0.002497 -0.014302 10.98216 2.77969 2.61255 -0.017327 0.002639 -0.001270 12.00271 11.29019 5.04665 -0.000752 0.000761 -0.005515 1.50759 1.26474 4.57869 0.005825 0.002917 0.002327 10.41058 13.32218 10.30619 0.005188 -0.001932 -0.005104 2.26243 3.70839 11.01860 -0.010204 -0.009671 -0.021673 1.23099 1.00579 10.84599 0.006739 -0.005722 -0.007919 4.74628 4.42685 5.11149 0.004505 0.016931 0.013895 8.21761 7.44218 4.88795 0.018207 0.012765 0.000885 2.04742 8.09436 9.14768 -0.001836 0.004227 -0.002843 5.95110 10.60027 9.38962 0.018471 0.011587 -0.003629 6.23601 1.43838 3.14708 0.005097 0.003373 0.001666 10.59247 5.66562 9.01234 -0.009257 0.009652 0.007298 13.11450 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----------------------------------------------------------------------------------- total drift: -0.024668 -0.032050 0.054239 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6124998374 eV energy without entropy= -1428.6609341502 energy(sigma->0) = -1428.62864461 d Force = 0.1076724E-03[-0.299E-04, 0.245E-03] d Energy = 0.1372655E-03-0.296E-04 d Force =-0.1933939E+01[-0.193E+01,-0.193E+01] d Ewald =-0.1933940E+01 0.281E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2429485E-03 (-0.7799588E-02) number of electron 691.9999989 magnetization augmentation part 29.5055077 magnetization free energy = -0.142861274132E+04 energy without entropy= -0.142866119697E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1452048E-03 (-0.1801277E-03) number of electron 691.9999989 magnetization augmentation part 29.5055829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9039 0.9039 free energy = -0.142861288652E+04 energy without entropy= -0.142866137779E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 3) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.9819531E-05 (-0.4467187E-05) number of electron 691.9999989 magnetization augmentation part 29.5055829 magnetization free energy = -0.142861287670E+04 energy without entropy= -0.142866137290E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1537 2 -55.2404 3 -55.2573 4 -57.1744 5 -55.1028 6 -55.3061 7 -55.3228 8 -55.2082 9 -57.2446 10 -57.2649 11 -55.3601 12 -54.4445 13 -54.3265 14 -55.8766 15 -54.3801 16 -54.4946 17 -55.6909 18 -54.2713 19 -54.3684 20 -55.4152 21 -54.4195 22 -54.2615 23 -57.4324 24 -55.5445 25 -55.5412 26 -57.4780 27 -55.4446 28 -55.5508 29 -55.5157 30 -55.3647 31 -57.4094 32 -57.4553 33 -55.3307 34 -54.1324 35 -54.0853 36 -55.4453 37 -53.8973 38 -54.1583 39 -55.5885 40 -54.1568 41 -54.3233 42 -55.2706 43 -54.2822 44 -54.1405 45 -57.3163 46 -55.3450 47 -55.4271 48 -57.3133 49 -55.2961 50 -55.4988 51 -55.2667 52 -55.2132 53 -56.9552 54 -57.5101 55 -55.3881 56 -54.2180 57 -54.3091 58 -55.7167 59 -54.1929 60 -54.2892 61 -55.9990 62 -54.4026 63 -54.5794 64 -55.4247 65 -54.6832 66 -54.5278 67 -57.2361 68 -55.4081 69 -55.4069 70 -57.2956 71 -55.2472 72 -55.3527 73 -55.3994 74 -55.3298 75 -57.3403 76 -57.1852 77 -55.3298 78 -54.1878 79 -54.2423 80 -55.7671 81 -54.1524 82 -54.2061 83 -56.4587 84 -55.0438 85 -55.0397 86 -56.0548 87 -55.1926 88 -54.6348 89 -57.8763 90 -55.6093 91 -55.6160 92 -57.7282 93 -55.4235 94 -55.4502 95 -55.4326 96 -55.4107 97 -57.3559 98 -57.3021 99 -55.4589 100 -54.5548 101 -54.4417 102 -55.8732 103 -54.3244 104 -54.5328 105 -55.4735 106 -53.8005 107 -53.8627 108 -53.6683 109 -53.9941 110 -54.0594 111 -70.2774 112 -70.6210 113 -70.9172 114 -70.8774 115 -70.6988 116 -70.5749 117 -70.6098 118 -70.7071 119 -71.1964 120 -70.8038 121 -77.2667 122 -75.8466 123 -75.8192 124 -75.9469 125 -76.0033 126 -76.8713 127 -76.1040 128 -76.1982 129 -76.1504 130 -76.1572 131 -77.3139 132 -76.0936 133 -75.9483 134 -75.5374 135 -75.7591 136 -77.2006 137 -75.8650 138 -76.0304 139 -76.0251 140 -75.8908 141 -77.1388 142 -76.6952 143 -76.4501 144 -76.0704 145 -75.9915 146 -37.9660 147 -38.1159 148 -37.6277 149 -37.6377 150 -37.7602 151 -37.7715 152 -37.4914 153 -37.5115 154 -37.7540 155 -37.6579 156 -38.4159 157 -38.2253 158 -37.2931 159 -37.4226 160 -36.9700 161 -37.2911 162 -37.3466 163 -37.4321 164 -37.5880 165 -37.4495 166 -38.2971 167 -38.1263 168 -37.2538 169 -37.7277 170 -37.4190 171 -37.4455 172 -37.6330 173 -37.7378 174 -38.0432 175 -37.8776 176 -38.1798 177 -38.2716 178 -37.2853 179 -37.6883 180 -37.3807 181 -37.2119 182 -37.8807 183 -38.1159 184 -38.1918 185 -37.7517 186 -38.3376 187 -38.3742 188 -37.7124 189 -37.7538 190 -37.6061 191 -37.8215 192 -36.8962 193 -37.0499 194 -37.3498 195 -37.5874 196 -39.8558 197 -36.8322 E-fermi : -0.4010 XC(G=0): -7.3475 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9884 2.00000 2 -22.6744 2.00000 3 -22.6592 2.00000 4 -22.6284 2.00000 5 -22.6230 2.00000 6 -22.5782 2.00000 7 -22.5617 2.00000 8 -22.5350 2.00000 9 -22.4655 2.00000 10 -22.4440 2.00000 11 -22.4074 2.00000 12 -22.3983 2.00000 13 -22.3572 2.00000 14 -22.2889 2.00000 15 -22.2254 2.00000 16 -22.1061 2.00000 17 -22.0884 2.00000 18 -21.9810 2.00000 19 -21.9332 2.00000 20 -21.8957 2.00000 21 -21.8884 2.00000 22 -21.8722 2.00000 23 -21.7989 2.00000 24 -21.7422 2.00000 25 -21.4920 2.00000 26 -20.2736 2.00000 27 -19.9525 2.00000 28 -19.8889 2.00000 29 -19.8729 2.00000 30 -19.7714 2.00000 31 -19.7335 2.00000 32 -19.7325 2.00000 33 -19.6989 2.00000 34 -19.6539 2.00000 35 -19.3865 2.00000 36 -18.1645 2.00000 37 -18.1066 2.00000 38 -17.9748 2.00000 39 -17.9364 2.00000 40 -17.7563 2.00000 41 -17.2822 2.00000 42 -17.1354 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-0.003519 -0.001546 0.000643 5.41369 11.61748 4.54123 -0.003158 -0.005134 -0.005956 2.23451 9.21775 6.19015 0.003056 0.009377 0.001117 2.08317 7.94479 4.05865 -0.006124 0.004733 0.009269 6.52121 11.56867 6.70135 0.002375 0.008561 0.006344 7.54629 0.08705 7.71333 -0.008013 0.001450 0.004714 3.63750 1.72902 8.50141 -0.010339 0.001450 0.003275 2.60561 13.15636 7.49556 0.006383 -0.001305 0.000332 5.40968 6.20016 9.69207 0.003767 -0.001118 -0.005655 8.97429 3.29927 11.85720 0.000091 0.002442 0.004257 10.33543 7.69314 0.77320 -0.000447 -0.001278 0.003291 12.08298 9.42498 0.84679 0.002692 0.006066 -0.000413 10.20325 11.48505 11.03865 0.010728 0.000734 -0.003733 8.46015 9.74373 10.93149 0.009026 -0.003327 -0.004027 1.24065 11.84086 0.09915 -0.004414 -0.000941 0.007627 1.80783 12.53446 2.41764 -0.002523 -0.005623 -0.002873 11.14266 13.06995 3.24862 -0.002384 0.001827 0.000301 10.57773 12.27836 0.97684 0.008080 0.002776 0.005832 1.48258 1.82688 7.61011 0.004516 -0.002499 0.002111 10.98642 12.22826 7.70589 0.006331 0.001953 0.000351 9.86995 1.11271 11.93545 0.002113 0.003793 -0.000595 9.21513 1.89163 0.70455 0.013347 0.003748 -0.010667 13.33639 2.68316 1.65101 -0.005289 0.000266 -0.003822 0.47815 1.85515 12.89545 -0.003671 0.003436 0.005262 9.00884 4.07092 1.18267 -0.003228 -0.000183 0.001733 7.09334 5.24318 2.22807 -0.006477 0.004646 0.008623 8.53982 4.13912 6.12553 0.001052 0.002637 0.005039 10.44218 2.91039 5.07106 0.000047 0.001369 -0.011999 7.28973 9.10386 7.22452 -0.000873 -0.001934 -0.000636 3.17346 6.15102 7.15794 -0.006576 0.002749 0.003951 1.13885 10.13729 9.28389 -0.007412 -0.001123 -0.010642 13.50549 12.12840 9.93069 -0.000228 -0.004141 -0.002992 3.59391 0.32990 11.53666 -0.003443 -0.004134 -0.003390 4.77037 11.68756 11.02836 -0.011338 -0.002191 -0.007993 13.30341 3.36639 11.21611 0.008087 -0.002000 -0.009022 11.57929 3.42724 9.42601 0.006525 0.003410 -0.002217 1.17484 5.01167 6.92061 0.002487 -0.002881 -0.002629 2.91556 4.39702 8.56960 -0.009228 -0.002612 0.000169 11.87812 7.29230 3.71836 -0.001773 -0.002383 -0.002165 9.78563 8.42059 8.21748 -0.002581 0.003032 0.001109 7.83796 10.64348 2.45099 0.004398 -0.007135 0.004817 6.40966 12.53431 1.73134 -0.000461 0.000917 0.002075 7.89481 1.43328 5.00243 -0.001052 -0.001528 -0.000447 9.33588 13.00446 5.73077 -0.001202 -0.003706 -0.001081 4.03917 2.70029 3.04316 0.004027 0.001886 0.007595 2.86046 3.44800 0.97060 0.006787 -0.004209 0.002925 5.90475 1.54209 12.05062 -0.005273 -0.005051 -0.003746 7.10166 0.86545 0.62030 0.000134 -0.004184 -0.003566 11.34692 6.63193 10.34967 -0.000679 -0.004739 -0.000471 3.77997 2.86977 12.20557 -0.010952 0.003798 -0.007672 ----------------------------------------------------------------------------------- total drift: -0.028375 -0.036675 0.045533 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6128767039 eV energy without entropy= -1428.6613728953 energy(sigma->0) = -1428.62904210 d Force = 0.3603505E-03[ 0.246E-03, 0.475E-03] d Energy = 0.3768665E-03-0.165E-04 d Force =-0.1571060E+01[-0.157E+01,-0.157E+01] d Ewald =-0.1571060E+01 0.629E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000377 1 .order -0.000360 -0.000475 -0.000246 (g-gl).g = 0.139E-02 g.g = 0.186E-02 gl.gl = 0.212E-02 g(Force) = 0.186E-02 g(Stress)= 0.000E+00 ortho =-0.124E-03 gamma = 0.65457 trial = 0.26660 opt step = 0.55354 (harmonic = 0.55354) maximal distance =0.00167075 next E = -1428.612993 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3919765E-04 (-0.8899784E-02) number of electron 691.9999989 magnetization augmentation part 29.5060114 magnetization free energy = -0.142861284733E+04 energy without entropy= -0.142866136110E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1496820E-03 (-0.1950122E-03) number of electron 691.9999989 magnetization augmentation part 29.5061826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9675 0.9675 free energy = -0.142861299701E+04 energy without entropy= -0.142866157147E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1016458E-04 (-0.5637211E-05) number of electron 691.9999989 magnetization augmentation part 29.5061100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4794 0.9978 1.9610 free energy = -0.142861298684E+04 energy without entropy= -0.142866157176E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 4) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.5638067E-06 (-0.2739890E-05) number of electron 691.9999989 magnetization augmentation part 29.5061100 magnetization free energy = -0.142861298741E+04 energy without entropy= -0.142866158640E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1528 2 -55.2400 3 -55.2571 4 -57.1740 5 -55.1030 6 -55.3062 7 -55.3228 8 -55.2080 9 -57.2447 10 -57.2651 11 -55.3590 12 -54.4434 13 -54.3255 14 -55.8763 15 -54.3794 16 -54.4936 17 -55.6897 18 -54.2698 19 -54.3670 20 -55.4139 21 -54.4180 22 -54.2599 23 -57.4327 24 -55.5447 25 -55.5416 26 -57.4790 27 -55.4449 28 -55.5513 29 -55.5162 30 -55.3648 31 -57.4100 32 -57.4557 33 -55.3308 34 -54.1326 35 -54.0857 36 -55.4462 37 -53.8975 38 -54.1581 39 -55.5883 40 -54.1563 41 -54.3234 42 -55.2708 43 -54.2823 44 -54.1401 45 -57.3174 46 -55.3451 47 -55.4277 48 -57.3139 49 -55.2964 50 -55.4988 51 -55.2664 52 -55.2131 53 -56.9564 54 -57.5095 55 -55.3889 56 -54.2181 57 -54.3086 58 -55.7165 59 -54.1931 60 -54.2899 61 -55.9975 62 -54.4012 63 -54.5775 64 -55.4225 65 -54.6815 66 -54.5265 67 -57.2363 68 -55.4072 69 -55.4062 70 -57.2947 71 -55.2466 72 -55.3521 73 -55.3989 74 -55.3291 75 -57.3411 76 -57.1848 77 -55.3284 78 -54.1865 79 -54.2407 80 -55.7653 81 -54.1510 82 -54.2051 83 -56.4588 84 -55.0444 85 -55.0395 86 -56.0546 87 -55.1920 88 -54.6340 89 -57.8767 90 -55.6094 91 -55.6161 92 -57.7291 93 -55.4238 94 -55.4501 95 -55.4326 96 -55.4106 97 -57.3549 98 -57.3023 99 -55.4579 100 -54.5543 101 -54.4416 102 -55.8729 103 -54.3239 104 -54.5320 105 -55.4741 106 -53.8008 107 -53.8633 108 -53.6689 109 -53.9945 110 -54.0595 111 -70.2773 112 -70.6210 113 -70.9174 114 -70.8785 115 -70.6996 116 -70.5766 117 -70.6084 118 -70.7079 119 -71.1970 120 -70.8026 121 -77.2680 122 -75.8460 123 -75.8180 124 -75.9474 125 -76.0036 126 -76.8722 127 -76.1036 128 -76.1999 129 -76.1487 130 -76.1570 131 -77.3146 132 -76.0943 133 -75.9482 134 -75.5386 135 -75.7603 136 -77.1997 137 -75.8688 138 -76.0287 139 -76.0258 140 -75.8891 141 -77.1400 142 -76.6957 143 -76.4497 144 -76.0696 145 -75.9938 146 -37.9675 147 -38.1160 148 -37.6284 149 -37.6379 150 -37.7610 151 -37.7732 152 -37.4916 153 -37.5103 154 -37.7543 155 -37.6589 156 -38.4157 157 -38.2251 158 -37.2943 159 -37.4219 160 -36.9704 161 -37.2916 162 -37.3487 163 -37.4312 164 -37.5884 165 -37.4526 166 -38.2962 167 -38.1256 168 -37.2549 169 -37.7329 170 -37.4217 171 -37.4467 172 -37.6292 173 -37.7378 174 -38.0432 175 -37.8753 176 -38.1781 177 -38.2705 178 -37.2828 179 -37.6882 180 -37.3818 181 -37.2111 182 -37.8810 183 -38.1188 184 -38.1969 185 -37.7519 186 -38.3376 187 -38.3730 188 -37.7125 189 -37.7532 190 -37.6055 191 -37.8211 192 -36.8984 193 -37.0507 194 -37.3505 195 -37.5891 196 -39.8541 197 -36.8345 E-fermi : -0.4010 XC(G=0): -7.3474 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9874 2.00000 2 -22.6734 2.00000 3 -22.6610 2.00000 4 -22.6289 2.00000 5 -22.6226 2.00000 6 -22.5763 2.00000 7 -22.5641 2.00000 8 -22.5361 2.00000 9 -22.4637 2.00000 10 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3739.26514 111.75455 -2964.57182 -199.08298 2268.38999 1116.31510 Hartree 6040.56210 9689.15495 6537.44105 -319.86522 1159.85451 204.16927 E(xc) -2772.29592 -2774.36979 -2772.11297 0.97933 5.80533 4.88936 Local -10929.75670-18524.40515-12261.99954 545.57967 -3356.69574 -1241.21544 n-local -1260.02368 -1258.50731 -1257.70309 -8.16723 0.00099 -5.21301 augment 137.09607 139.35315 140.82791 -0.36435 2.26823 0.26719 Kinetic 11607.70962 11704.19295 11662.90534 -16.84803 -81.15664 -74.87146 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1592673 -17.0122611 -19.3987402 2.2311991 -1.5333389 4.3410213 in kB -13.1475545 -11.0951269 -12.6515508 1.4551526 -1.0000193 2.8311452 external PRESSURE = -12.2980774 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 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 13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.481E+02 -.131E+02 -.765E+02 0.516E+02 0.142E+02 0.787E+02 -.355E+01 -.114E+01 -.225E+01 -.696E-03 -.126E-02 0.114E-02 -.556E+02 0.704E+02 -.960E+02 0.561E+02 -.711E+02 0.966E+02 -.519E+00 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3.04348 0.000021 0.004324 0.013891 2.86087 3.44815 0.97128 0.005561 -0.003827 0.001852 5.90437 1.54189 12.05077 -0.004198 -0.005804 -0.007681 7.10166 0.86520 0.62014 0.006745 -0.007930 -0.004999 11.34722 6.63160 10.34975 0.001921 -0.003277 0.001473 3.77968 2.86957 12.20611 -0.013087 0.005344 -0.012692 ----------------------------------------------------------------------------------- total drift: -0.034200 -0.038317 0.056124 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6129874070 eV energy without entropy= -1428.6615863964 energy(sigma->0) = -1428.62918707 d Force = 0.9320089E-04[-0.784E-04, 0.265E-03] d Energy = 0.1107031E-03-0.175E-04 d Force =-0.1691520E+01[-0.169E+01,-0.169E+01] d Ewald =-0.1691519E+01-0.244E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1597539E-03 (-0.6338020E-02) number of electron 691.9999989 magnetization augmentation part 29.5066622 magnetization free energy = -0.142861314660E+04 energy without entropy= -0.142866176340E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1168003E-03 (-0.1419295E-03) number of electron 691.9999989 magnetization augmentation part 29.5068714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9297 0.9297 free energy = -0.142861326340E+04 energy without entropy= -0.142866192983E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 3) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.7231210E-05 (-0.3057325E-05) number of electron 691.9999989 magnetization augmentation part 29.5068714 magnetization free energy = -0.142861325617E+04 energy without entropy= -0.142866192195E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1528 2 -55.2401 3 -55.2570 4 -57.1734 5 -55.1026 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5.37588 5.40464 0.012404 0.010753 0.001750 5.16397 6.51629 6.35312 0.000971 -0.005092 -0.008958 6.27296 7.37084 6.34812 0.003981 0.005122 -0.005347 7.22143 6.88308 5.32385 0.006208 -0.004578 -0.016003 6.41523 8.45249 7.21431 0.005423 0.004384 -0.000804 5.34224 8.66075 8.06923 -0.008433 0.001308 0.009235 4.18889 7.87462 8.02591 -0.009537 -0.003395 0.001155 4.06778 6.76972 7.17863 -0.015178 0.002927 0.008807 3.18353 8.49776 8.93515 0.010554 0.000860 0.002522 5.13986 9.76012 9.04416 0.014280 0.003978 -0.003058 3.07532 10.79018 10.00966 -0.023285 0.005582 0.002261 1.71071 10.94146 9.73844 -0.004778 -0.009974 -0.000086 1.03629 12.10793 10.09043 0.011895 -0.001061 0.003933 1.73597 13.18950 10.63355 0.003133 -0.001586 0.007494 3.06696 12.99684 11.01934 0.003650 -0.014545 -0.001277 3.72976 11.80243 10.73416 -0.004091 -0.006341 0.000349 1.49787 3.63947 10.04918 -0.007577 -0.002219 -0.002069 0.09608 3.06533 10.20577 -0.009855 -0.002492 -0.013191 12.63561 3.59347 9.21938 0.031640 -0.004360 0.009119 13.03279 4.30913 8.14123 0.008139 0.006064 -0.011970 0.90419 4.53158 7.86095 -0.011501 -0.011147 0.017744 1.86257 4.18417 8.75003 -0.003712 -0.012546 -0.009146 11.14351 5.87510 7.93282 -0.004676 -0.002552 0.003806 10.92799 6.99904 7.01556 0.001797 -0.007262 0.008027 11.57253 6.71557 5.80261 0.002320 -0.006018 0.002934 12.36536 5.47367 5.99005 0.000230 -0.010378 0.000535 11.44244 7.54015 4.68724 0.003111 -0.005026 0.000763 10.67971 8.68387 4.90198 0.001609 0.001670 0.003373 10.15513 9.01348 6.15377 0.000530 0.003683 0.011401 10.23727 8.17778 7.25561 0.001689 0.001736 -0.000169 9.37597 10.26064 6.03012 -0.001202 0.001223 -0.003233 10.14793 9.66960 3.92399 -0.005009 0.005084 0.011734 8.65822 11.69567 4.14852 -0.006513 0.002891 -0.002358 7.86111 11.58166 3.00511 -0.002304 -0.001509 -0.000286 7.06482 12.65104 2.59367 0.000557 0.001406 -0.003397 7.06715 0.36814 3.33913 0.008817 -0.000670 0.006904 7.90824 0.49564 4.45029 0.003078 0.005847 0.000762 8.70398 12.90751 4.85034 0.000620 -0.005648 0.001529 5.61413 1.72470 1.94529 -0.002277 0.007096 -0.003845 4.42538 2.45223 2.05393 0.006691 0.000205 -0.006261 3.77967 2.86443 0.89101 0.002994 -0.000008 0.014259 4.30100 2.54491 13.10446 0.004730 -0.001294 0.002970 5.48667 1.81517 13.01996 -0.000329 -0.004162 0.003203 6.16328 1.41166 0.69978 -0.015096 0.006373 0.008022 12.13103 6.88409 10.96058 -0.006464 -0.005336 0.000067 3.40669 8.49184 1.83484 0.001118 0.002358 -0.001006 6.21395 2.15176 8.83943 -0.002503 0.008064 0.003105 8.45227 7.44455 12.35651 0.004403 0.001989 -0.004205 13.45375 13.01382 4.39323 -0.004534 -0.002970 0.018285 12.34735 1.05445 10.90370 -0.016454 -0.003338 0.008326 6.75636 5.63112 4.90009 0.003046 -0.011975 0.001771 3.78163 9.66686 9.47469 -0.009434 -0.006991 -0.003245 12.11407 5.04282 7.33837 -0.008360 0.010538 -0.010275 9.35544 10.57838 4.66802 0.001200 -0.007554 0.004378 3.80902 11.10116 6.71493 -0.005588 -0.002998 0.000060 12.24588 4.86961 12.12417 -0.006433 -0.003339 -0.005531 12.60820 8.98347 10.07666 -0.007827 -0.015384 0.000591 3.10561 6.24309 2.44393 0.002831 -0.000086 0.013170 3.32989 10.49022 0.59934 0.005202 0.002417 0.009793 12.31449 11.46929 12.64009 -0.000428 0.002130 -0.008900 7.79774 1.04952 10.18188 -0.000875 0.006834 0.006620 4.81988 3.82951 7.99027 0.000907 0.000643 -0.004207 9.80712 5.74292 13.27420 -0.004777 0.002876 -0.008556 6.53955 8.42860 11.39725 -0.002121 -0.008936 -0.014212 10.98088 2.78039 2.61210 -0.003349 -0.005329 -0.008206 12.00160 11.29079 5.04630 -0.001826 0.001897 -0.002343 1.50843 1.26420 4.57820 0.000537 -0.003690 0.007825 10.41053 13.32247 10.30558 0.001051 -0.000641 0.002750 2.26417 3.70665 11.01656 0.020243 -0.008290 0.004530 1.23059 1.00491 10.84626 -0.007511 0.002416 -0.009912 4.74722 4.42670 5.11165 -0.016790 -0.008636 0.005551 8.21893 7.44244 4.88916 -0.003895 0.001542 0.008518 2.04621 8.09370 9.14751 -0.005762 0.005194 0.001188 5.95035 10.60049 9.38827 -0.002504 -0.004011 -0.011840 6.23709 1.43832 3.14708 0.006743 0.002738 0.002472 10.59399 5.66753 9.01348 -0.001155 0.005941 -0.001407 13.11429 4.91126 5.21066 -0.004865 0.002250 0.006177 8.81680 10.87609 6.93447 -0.004714 -0.001257 0.005576 10.29332 9.69218 2.71676 -0.000981 -0.001195 -0.004958 1.35564 9.91130 11.91710 0.003545 0.002248 -0.001865 1.04807 5.26604 0.47385 0.000488 0.001276 0.006482 5.24680 10.35597 2.40689 0.003547 0.001902 -0.003993 5.41440 11.61714 4.54045 -0.000401 0.000497 -0.003080 2.23500 9.21864 6.19031 -0.001840 0.007680 0.003628 2.08267 7.94585 4.05917 -0.011740 -0.002577 0.006565 6.52112 11.56943 6.70173 0.006404 0.002997 0.003565 7.54619 0.08700 7.71434 -0.003444 0.001805 0.004562 3.63781 1.72896 8.50184 -0.014348 0.006174 0.005825 2.60591 13.15693 7.49561 0.000704 -0.001381 0.000316 5.41065 6.20093 9.69149 0.006858 -0.002848 -0.002315 8.97399 3.29948 11.85790 -0.000449 0.000328 0.002881 10.33473 7.69321 0.77257 0.002635 -0.002685 0.007902 12.08304 9.42500 0.84724 -0.001326 0.006817 -0.003835 10.20460 11.48494 11.03829 0.007983 0.000022 -0.005333 8.46140 9.74352 10.93037 0.005358 -0.004107 -0.006765 1.23987 11.84011 0.09919 0.006302 -0.003241 0.001125 1.80782 12.53391 2.41710 -0.000556 -0.005612 -0.000504 11.14292 13.07026 3.24806 -0.006744 0.002547 0.003003 10.57791 12.27848 0.97689 -0.003133 0.001675 0.002095 1.48325 1.82604 7.61005 -0.000683 -0.005576 0.003216 10.98677 12.22850 7.70605 0.005581 -0.000245 -0.001420 9.87069 1.11276 11.93538 -0.008843 -0.000160 -0.007796 9.21505 1.89188 0.70357 -0.010726 0.003101 -0.003401 13.33511 2.68332 1.65141 0.001440 0.002484 0.000140 0.47810 1.85521 12.89669 0.000977 0.002185 0.000495 9.00808 4.07113 1.18243 -0.003815 -0.001464 0.012699 7.09248 5.24361 2.22871 -0.006700 0.005631 0.003884 8.53948 4.13934 6.12511 0.001010 0.003564 0.010788 10.44229 2.91072 5.07050 -0.006293 0.004733 -0.013217 7.28931 9.10397 7.22438 -0.008283 -0.004361 0.002180 3.17317 6.15085 7.15762 -0.000192 0.003206 0.001554 1.13892 10.13719 9.28286 -0.007225 0.001710 -0.007842 13.50486 12.12762 9.92966 -0.001556 -0.002856 -0.002143 3.59257 0.32958 11.53623 0.002273 -0.000545 -0.000182 4.76981 11.68776 11.02769 -0.006167 -0.003076 -0.005879 13.30402 3.36629 11.21576 0.009102 0.002658 -0.002699 11.57934 3.42744 9.42624 -0.002488 0.000984 -0.000416 1.17433 5.01141 6.92073 0.008520 0.007972 -0.023260 2.91569 4.39627 8.56860 -0.004493 -0.000676 -0.003501 11.87729 7.29228 3.71834 -0.003446 -0.000651 0.000826 9.78515 8.42064 8.21771 0.001025 0.000503 -0.003105 7.83812 10.64316 2.45191 0.003365 -0.007010 0.003554 6.40977 12.53418 1.73139 0.002698 0.000768 0.005469 7.89480 1.43335 5.00221 0.000044 -0.001045 0.000784 9.33572 13.00428 5.73114 0.000614 -0.002649 0.001517 4.04073 2.70008 3.04387 -0.000740 0.004907 0.013478 2.86124 3.44824 0.97184 0.003368 -0.002664 0.001860 5.90404 1.54168 12.05082 -0.004140 -0.006227 -0.007392 7.10172 0.86493 0.61996 0.004057 -0.006449 -0.004844 11.34748 6.63130 10.34982 0.001757 -0.003085 0.002030 3.77933 2.86945 12.20643 -0.011461 0.004309 -0.010811 ----------------------------------------------------------------------------------- total drift: -0.029978 -0.036093 0.041098 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6132561661 eV energy without entropy= -1428.6619219523 energy(sigma->0) = -1428.62947809 d Force = 0.2559764E-03[ 0.206E-03, 0.306E-03] d Energy = 0.2687591E-03-0.128E-04 d Force =-0.1726782E+01[-0.173E+01,-0.173E+01] d Ewald =-0.1726782E+01-0.615E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000269 1 .order -0.000256 -0.000306 -0.000206 (g-gl).g = 0.241E-02 g.g = 0.206E-02 gl.gl = 0.186E-02 g(Force) = 0.206E-02 g(Stress)= 0.000E+00 ortho =-0.273E-03 gamma = 1.29296 trial = 0.17888 opt step = 0.54624 (harmonic = 0.54624) maximal distance =0.00213227 next E = -1428.613455 (d E = -0.00047) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2888317E-03 (-0.2646903E-01) number of electron 691.9999989 magnetization augmentation part 29.5079445 magnetization free energy = -0.142861297457E+04 energy without entropy= -0.142866165099E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.4617360E-03 (-0.5746005E-03) number of electron 691.9999989 magnetization augmentation part 29.5084286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 0.9613 free energy = -0.142861343630E+04 energy without entropy= -0.142866220232E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.2895085E-04 (-0.1407964E-04) number of electron 691.9999989 magnetization augmentation part 29.5083051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4831 1.0058 1.9603 free energy = -0.142861340735E+04 energy without entropy= -0.142866217229E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 4) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2302404E-05 (-0.7040404E-05) number of electron 691.9999989 magnetization augmentation part 29.5083051 magnetization free energy = -0.142861340965E+04 energy without entropy= -0.142866217819E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1508 2 -55.2393 3 -55.2564 4 -57.1725 5 -55.1025 6 -55.3062 7 -55.3230 8 -55.2078 9 -57.2455 10 -57.2655 11 -55.3578 12 -54.4422 13 -54.3246 14 -55.8764 15 -54.3787 16 -54.4928 17 -55.6883 18 -54.2669 19 -54.3648 20 -55.4116 21 -54.4155 22 -54.2574 23 -57.4338 24 -55.5438 25 -55.5412 26 -57.4779 27 -55.4441 28 -55.5501 29 -55.5150 30 -55.3641 31 -57.4099 32 -57.4557 33 -55.3294 34 -54.1319 35 -54.0863 36 -55.4466 37 -53.8973 38 -54.1577 39 -55.5883 40 -54.1550 41 -54.3229 42 -55.2707 43 -54.2817 44 -54.1395 45 -57.3188 46 -55.3449 47 -55.4275 48 -57.3140 49 -55.2964 50 -55.4986 51 -55.2655 52 -55.2129 53 -56.9575 54 -57.5083 55 -55.3894 56 -54.2173 57 -54.3076 58 -55.7165 59 -54.1925 60 -54.2902 61 -55.9978 62 -54.4014 63 -54.5777 64 -55.4221 65 -54.6813 66 -54.5266 67 -57.2369 68 -55.4080 69 -55.4062 70 -57.2961 71 -55.2458 72 -55.3510 73 -55.3987 74 -55.3294 75 -57.3413 76 -57.1848 77 -55.3254 78 -54.1840 79 -54.2385 80 -55.7625 81 -54.1480 82 -54.2028 83 -56.4601 84 -55.0433 85 -55.0399 86 -56.0542 87 -55.1902 88 -54.6315 89 -57.8773 90 -55.6088 91 -55.6155 92 -57.7305 93 -55.4240 94 -55.4503 95 -55.4325 96 -55.4104 97 -57.3550 98 -57.3029 99 -55.4577 100 -54.5543 101 -54.4421 102 -55.8729 103 -54.3239 104 -54.5322 105 -55.4737 106 -53.8001 107 -53.8627 108 -53.6690 109 -53.9944 110 -54.0599 111 -70.2733 112 -70.6227 113 -70.9168 114 -70.8759 115 -70.6999 116 -70.5810 117 -70.6117 118 -70.7082 119 -71.1978 120 -70.8049 121 -77.2692 122 -75.8439 123 -75.8197 124 -75.9465 125 -76.0030 126 -76.8754 127 -76.1083 128 -76.1966 129 -76.1520 130 -76.1615 131 -77.3159 132 -76.0977 133 -75.9493 134 -75.5381 135 -75.7647 136 -77.1965 137 -75.8634 138 -76.0292 139 -76.0243 140 -75.8941 141 -77.1411 142 -76.6977 143 -76.4540 144 -76.0674 145 -75.9916 146 -37.9650 147 -38.1135 148 -37.6302 149 -37.6392 150 -37.7617 151 -37.7742 152 -37.4905 153 -37.5109 154 -37.7513 155 -37.6563 156 -38.4160 157 -38.2271 158 -37.2947 159 -37.4214 160 -36.9697 161 -37.2933 162 -37.3507 163 -37.4314 164 -37.5855 165 -37.4517 166 -38.2954 167 -38.1294 168 -37.2580 169 -37.7375 170 -37.4211 171 -37.4461 172 -37.6314 173 -37.7375 174 -38.0451 175 -37.8763 176 -38.1765 177 -38.2693 178 -37.2786 179 -37.6858 180 -37.3810 181 -37.2120 182 -37.8836 183 -38.1209 184 -38.1979 185 -37.7513 186 -38.3358 187 -38.3693 188 -37.7117 189 -37.7534 190 -37.6078 191 -37.8225 192 -36.8980 193 -37.0521 194 -37.3500 195 -37.5869 196 -39.8501 197 -36.8327 E-fermi : -0.4014 XC(G=0): -7.3472 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9910 2.00000 2 -22.6711 2.00000 3 -22.6634 2.00000 4 -22.6275 2.00000 5 -22.6251 2.00000 6 -22.5820 2.00000 7 -22.5661 2.00000 8 -22.5348 2.00000 9 -22.4708 2.00000 10 -22.4462 2.00000 11 -22.4039 2.00000 12 -22.3984 2.00000 13 -22.3585 2.00000 14 -22.2996 2.00000 15 -22.2259 2.00000 16 -22.1078 2.00000 17 -22.0947 2.00000 18 -21.9771 2.00000 19 -21.9365 2.00000 20 -21.8945 2.00000 21 -21.8914 2.00000 22 -21.8644 2.00000 23 -21.8000 2.00000 24 -21.7431 2.00000 25 -21.5053 2.00000 26 -20.2765 2.00000 27 -19.9528 2.00000 28 -19.8903 2.00000 29 -19.8744 2.00000 30 -19.7762 2.00000 31 -19.7383 2.00000 32 -19.7358 2.00000 33 -19.7005 2.00000 34 -19.6570 2.00000 35 -19.3854 2.00000 36 -18.1642 2.00000 37 -18.1074 2.00000 38 -17.9763 2.00000 39 -17.9371 2.00000 40 -17.7565 2.00000 41 -17.2815 2.00000 42 -17.1364 2.00000 43 -17.1180 2.00000 44 -16.9772 2.00000 45 -16.9062 2.00000 46 -16.8481 2.00000 47 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11.39587 -0.022283 0.012992 -0.014562 10.98002 2.78076 2.61170 0.006895 -0.009701 -0.005232 12.00095 11.29123 5.04607 -0.006876 -0.010391 -0.002644 1.50891 1.26382 4.57802 0.004677 0.000846 0.002991 10.41048 13.32261 10.30525 0.009029 0.003082 0.004276 2.26535 3.70550 11.01528 0.037675 -0.002828 0.027376 1.23028 1.00438 10.84628 -0.012780 0.010912 -0.008624 4.74737 4.42622 5.11173 0.018513 0.043683 0.019798 8.21972 7.44265 4.88998 -0.014866 -0.004310 0.004624 2.04531 8.09333 9.14744 0.011782 0.012549 0.000663 5.94974 10.60040 9.38725 0.020543 0.020859 0.002569 6.23782 1.43833 3.14713 0.005606 0.001979 0.000349 10.59488 5.66878 9.01410 -0.005896 -0.005651 0.003344 13.11403 4.91157 5.21041 0.009210 -0.012261 -0.007361 8.81580 10.87596 6.93495 0.004230 -0.006788 -0.009134 10.29316 9.69260 2.71702 -0.001902 -0.004759 0.023813 1.35592 9.91092 11.91726 0.001872 -0.001493 -0.002584 1.04819 5.26620 0.47479 0.000081 0.005047 0.003550 5.24608 10.35565 2.40646 0.008930 0.004750 -0.006156 5.41504 11.61682 4.53968 0.001403 0.005209 -0.000037 2.23544 9.21953 6.19049 -0.005361 0.006042 0.004310 2.08210 7.94681 4.05973 -0.012519 -0.005728 0.003378 6.52108 11.57018 6.70213 0.008516 -0.000767 0.001203 7.54604 0.08697 7.71531 0.002632 0.001694 0.003721 3.63794 1.72898 8.50229 -0.013032 0.005366 0.004843 2.60619 13.15743 7.49565 0.002354 -0.000053 0.000242 5.41161 6.20160 9.69093 0.006258 -0.001830 -0.000987 8.97370 3.29970 11.85856 0.002235 -0.004172 0.003208 10.33410 7.69325 0.77205 0.005442 -0.002192 0.010742 12.08309 9.42507 0.84762 -0.003618 0.007773 -0.005769 10.20593 11.48486 11.03791 0.005443 -0.002453 -0.004734 8.46261 9.74330 10.92928 0.002535 -0.004817 -0.008351 1.23919 11.83940 0.09925 0.014045 -0.004420 -0.002538 1.80779 12.53334 2.41658 0.002315 -0.005272 0.002812 11.14308 13.07056 3.24759 -0.005355 0.000691 0.000039 10.57803 12.27861 0.97696 -0.001995 0.001321 0.002299 1.48386 1.82523 7.61002 -0.002908 -0.005864 0.003848 10.98717 12.22875 7.70619 -0.002681 -0.007958 -0.003053 9.87133 1.11281 11.93527 -0.019098 -0.003658 -0.013532 9.21492 1.89214 0.70262 -0.022661 0.002799 0.000754 13.33395 2.68349 1.65178 0.003788 0.001891 -0.002495 0.47808 1.85530 12.89785 -0.000038 0.001047 -0.003107 9.00734 4.07131 1.18234 -0.002756 -0.002618 0.010276 7.09160 5.24406 2.22935 -0.003805 0.003936 0.001342 8.53918 4.13958 6.12480 0.000104 0.004649 0.015528 10.44232 2.91108 5.06984 -0.007099 0.004118 -0.009991 7.28886 9.10402 7.22425 -0.011198 -0.003330 0.005113 3.17290 6.15074 7.15734 0.002936 0.001559 -0.000838 1.13891 10.13710 9.28183 -0.006687 0.004562 -0.004828 13.50423 12.12686 9.92869 0.002809 -0.001041 -0.000303 3.59133 0.32928 11.53582 0.007321 0.000441 0.001641 4.76921 11.68792 11.02701 0.000785 -0.004507 -0.003178 13.30466 3.36620 11.21538 0.008637 0.007416 0.004120 11.57938 3.42765 9.42645 -0.004250 -0.000877 0.000569 1.17395 5.01123 6.92064 0.010571 0.011170 -0.028566 2.91576 4.39558 8.56767 -0.000093 0.001219 -0.008088 11.87650 7.29224 3.71831 -0.004820 0.000928 0.003668 9.78470 8.42071 8.21792 0.004900 -0.002294 -0.008108 7.83831 10.64279 2.45280 0.002366 -0.004826 0.003113 6.40990 12.53406 1.73148 0.004364 0.000724 0.006858 7.89479 1.43339 5.00201 0.001031 0.002659 0.003712 9.33558 13.00408 5.73148 0.002703 -0.002174 0.004135 4.04217 2.69992 3.04466 -0.002803 0.006059 0.012494 2.86201 3.44842 0.97300 -0.001377 -0.000349 0.001361 5.90334 1.54124 12.05093 -0.003937 -0.006580 -0.007036 7.10185 0.86438 0.61960 -0.001152 -0.003279 -0.004751 11.34802 6.63068 10.34996 0.001833 -0.002509 0.002972 3.77861 2.86921 12.20709 -0.007633 0.002331 -0.007033 ----------------------------------------------------------------------------------- total drift: -0.023275 -0.026329 0.062296 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6134096532 eV energy without entropy= -1428.6621781899 energy(sigma->0) = -1428.62966583 d Force = 0.9276150E-04[-0.237E-03, 0.423E-03] d Energy = 0.1534871E-03-0.607E-04 d Force =-0.3545997E+01[-0.355E+01,-0.355E+01] d Ewald =-0.3545997E+01 0.366E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4384571E-04 (-0.3406807E-02) number of electron 691.9999989 magnetization augmentation part 29.5078503 magnetization free energy = -0.142861336351E+04 energy without entropy= -0.142866215001E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.5894552E-04 (-0.7509188E-04) number of electron 691.9999989 magnetization augmentation part 29.5076589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9165 0.9165 free energy = -0.142861342245E+04 energy without entropy= -0.142866219248E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.5158741E-05 (-0.1558099E-05) number of electron 691.9999989 magnetization augmentation part 29.5076589 magnetization free energy = -0.142861341729E+04 energy without entropy= -0.142866219184E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1514 2 -55.2394 3 -55.2565 4 -57.1728 5 -55.1024 6 -55.3060 7 -55.3228 8 -55.2078 9 -57.2450 10 -57.2651 11 -55.3580 12 -54.4425 13 -54.3248 14 -55.8761 15 -54.3787 16 -54.4929 17 -55.6884 18 -54.2674 19 -54.3652 20 -55.4120 21 -54.4160 22 -54.2579 23 -57.4332 24 -55.5440 25 -55.5412 26 -57.4778 27 -55.4441 28 -55.5503 29 -55.5153 30 -55.3642 31 -57.4100 32 -57.4558 33 -55.3298 34 -54.1321 35 -54.0862 36 -55.4466 37 -53.8975 38 -54.1579 39 -55.5885 40 -54.1555 41 -54.3231 42 -55.2708 43 -54.2820 44 -54.1398 45 -57.3184 46 -55.3450 47 -55.4275 48 -57.3140 49 -55.2963 50 -55.4987 51 -55.2658 52 -55.2129 53 -56.9571 54 -57.5085 55 -55.3893 56 -54.2177 57 -54.3082 58 -55.7166 59 -54.1928 60 -54.2901 61 -55.9978 62 -54.4015 63 -54.5779 64 -55.4225 65 -54.6815 66 -54.5268 67 -57.2363 68 -55.4076 69 -55.4060 70 -57.2956 71 -55.2457 72 -55.3509 73 -55.3986 74 -55.3290 75 -57.3408 76 -57.1845 77 -55.3259 78 -54.1844 79 -54.2390 80 -55.7630 81 -54.1484 82 -54.2031 83 -56.4597 84 -55.0435 85 -55.0399 86 -56.0542 87 -55.1908 88 -54.6322 89 -57.8773 90 -55.6090 91 -55.6158 92 -57.7303 93 -55.4239 94 -55.4503 95 -55.4326 96 -55.4105 97 -57.3550 98 -57.3026 99 -55.4578 100 -54.5542 101 -54.4419 102 -55.8729 103 -54.3239 104 -54.5322 105 -55.4740 106 -53.8005 107 -53.8630 108 -53.6691 109 -53.9946 110 -54.0601 111 -70.2740 112 -70.6221 113 -70.9165 114 -70.8764 115 -70.6997 116 -70.5802 117 -70.6105 118 -70.7078 119 -71.1977 120 -70.8044 121 -77.2675 122 -75.8450 123 -75.8183 124 -75.9470 125 -76.0030 126 -76.8757 127 -76.1066 128 -76.1976 129 -76.1521 130 -76.1600 131 -77.3142 132 -76.0971 133 -75.9493 134 -75.5383 135 -75.7631 136 -77.1961 137 -75.8644 138 -76.0296 139 -76.0258 140 -75.8916 141 -77.1412 142 -76.6970 143 -76.4531 144 -76.0690 145 -75.9914 146 -37.9659 147 -38.1139 148 -37.6296 149 -37.6384 150 -37.7616 151 -37.7740 152 -37.4909 153 -37.5103 154 -37.7515 155 -37.6569 156 -38.4157 157 -38.2265 158 -37.2950 159 -37.4213 160 -36.9698 161 -37.2930 162 -37.3502 163 -37.4313 164 -37.5866 165 -37.4521 166 -38.2956 167 -38.1285 168 -37.2572 169 -37.7363 170 -37.4218 171 -37.4465 172 -37.6309 173 -37.7372 174 -38.0448 175 -37.8766 176 -38.1771 177 -38.2690 178 -37.2786 179 -37.6854 180 -37.3816 181 -37.2120 182 -37.8831 183 -38.1205 184 -38.1973 185 -37.7508 186 -38.3367 187 -38.3699 188 -37.7120 189 -37.7535 190 -37.6071 191 -37.8217 192 -36.8979 193 -37.0522 194 -37.3505 195 -37.5873 196 -39.8510 197 -36.8337 E-fermi : -0.4015 XC(G=0): -7.3472 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9902 2.00000 2 -22.6710 2.00000 3 -22.6620 2.00000 4 -22.6275 2.00000 5 -22.6239 2.00000 6 -22.5808 2.00000 7 -22.5659 2.00000 8 -22.5352 2.00000 9 -22.4692 2.00000 10 -22.4458 2.00000 11 -22.4048 2.00000 12 -22.3986 2.00000 13 -22.3580 2.00000 14 -22.2985 2.00000 15 -22.2255 2.00000 16 -22.1072 2.00000 17 -22.0926 2.00000 18 -21.9787 2.00000 19 -21.9358 2.00000 20 -21.8951 2.00000 21 -21.8901 2.00000 22 -21.8672 2.00000 23 -21.8002 2.00000 24 -21.7423 2.00000 25 -21.5025 2.00000 26 -20.2759 2.00000 27 -19.9524 2.00000 28 -19.8900 2.00000 29 -19.8741 2.00000 30 -19.7755 2.00000 31 -19.7375 2.00000 32 -19.7354 2.00000 33 -19.7000 2.00000 34 -19.6562 2.00000 35 -19.3855 2.00000 36 -18.1644 2.00000 37 -18.1074 2.00000 38 -17.9763 2.00000 39 -17.9369 2.00000 40 -17.7563 2.00000 41 -17.2816 2.00000 42 -17.1360 2.00000 43 -17.1177 2.00000 44 -16.9770 2.00000 45 -16.9060 2.00000 46 -16.8478 2.00000 47 -16.7678 2.00000 48 -16.6921 2.00000 49 -16.5940 2.00000 50 -16.4078 2.00000 51 -16.0222 2.00000 52 -15.9579 2.00000 53 -15.8646 2.00000 54 -15.7565 2.00000 55 -15.6252 2.00000 56 -15.3633 2.00000 57 -15.2740 2.00000 58 -15.2583 2.00000 59 -15.0728 2.00000 60 -15.0122 2.00000 61 -14.9915 2.00000 62 -14.7848 2.00000 63 -14.7539 2.00000 64 -14.7257 2.00000 65 -14.4258 2.00000 66 -14.3372 2.00000 67 -14.2956 2.00000 68 -14.2225 2.00000 69 -14.1997 2.00000 70 -14.1770 2.00000 71 -14.0870 2.00000 72 -14.0322 2.00000 73 -13.9902 2.00000 74 -13.9725 2.00000 75 -13.9299 2.00000 76 -13.8722 2.00000 77 -13.7168 2.00000 78 -13.6503 2.00000 79 -13.4955 2.00000 80 -13.3885 2.00000 81 -13.0449 2.00000 82 -12.9238 2.00000 83 -12.8838 2.00000 84 -12.7906 2.00000 85 -12.6652 2.00000 86 -12.5694 2.00000 87 -12.5547 2.00000 88 -12.5061 2.00000 89 -12.4505 2.00000 90 -12.2893 2.00000 91 -12.1739 2.00000 92 -12.0024 2.00000 93 -11.9700 2.00000 94 -11.7444 2.00000 95 -11.7072 2.00000 96 -11.6241 2.00000 97 -11.4639 2.00000 98 -11.4514 2.00000 99 -11.3253 2.00000 100 -11.2115 2.00000 101 -11.1704 2.00000 102 -11.0746 2.00000 103 -11.0438 2.00000 104 -10.9967 2.00000 105 -10.9770 2.00000 106 -10.9006 2.00000 107 -10.8375 2.00000 108 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-7.6265 2.00000 158 -7.5735 2.00000 159 -7.5267 2.00000 160 -7.4255 2.00000 161 -7.3892 2.00000 162 -7.3446 2.00000 163 -7.2987 2.00000 164 -7.2166 2.00000 165 -7.1953 2.00000 166 -7.1599 2.00000 167 -7.1407 2.00000 168 -7.1227 2.00000 169 -7.1170 2.00000 170 -7.1000 2.00000 171 -7.0554 2.00000 172 -7.0338 2.00000 173 -7.0231 2.00000 174 -7.0038 2.00000 175 -6.9640 2.00000 176 -6.9371 2.00000 177 -6.9134 2.00000 178 -6.8905 2.00000 179 -6.8560 2.00000 180 -6.8238 2.00000 181 -6.8136 2.00000 182 -6.7960 2.00000 183 -6.7489 2.00000 184 -6.7424 2.00000 185 -6.6914 2.00000 186 -6.6862 2.00000 187 -6.6594 2.00000 188 -6.6372 2.00000 189 -6.5902 2.00000 190 -6.5727 2.00000 191 -6.5250 2.00000 192 -6.4778 2.00000 193 -6.4594 2.00000 194 -6.4397 2.00000 195 -6.3995 2.00000 196 -6.3796 2.00000 197 -6.3776 2.00000 198 -6.3558 2.00000 199 -6.3362 2.00000 200 -6.2945 2.00000 201 -6.2693 2.00000 202 -6.2280 2.00000 203 -6.1967 2.00000 204 -6.1831 2.00000 205 -6.1476 2.00000 206 -6.1274 2.00000 207 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3736.88620 112.70717 -2963.90519 -198.31368 2268.85445 1116.80823 Hartree 6042.93934 9690.40663 6537.59198 -319.06466 1159.85812 203.94952 E(xc) -2772.34340 -2774.41788 -2772.15677 0.97884 5.80651 4.89236 Local -10934.52247-18526.59682-12262.67836 543.96862 -3357.06211 -1241.35621 n-local -1260.10152 -1258.58638 -1257.78151 -8.15785 0.00021 -5.23065 augment 137.09644 139.35028 140.82547 -0.36488 2.26463 0.26426 Kinetic 11608.03917 11704.49790 11663.10320 -16.83598 -81.16855 -74.90147 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9642541 -16.8247100 -19.1867883 2.2104116 -1.4467415 4.4260296 in kB -13.0203700 -10.9728091 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2296754E-03 (-0.4358469E-02) number of electron 691.9999989 magnetization augmentation part 29.5077328 magnetization free energy = -0.142861365213E+04 energy without entropy= -0.142866238652E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.8361258E-04 (-0.1031602E-03) number of electron 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3.67137 9.06929 3.10785 0.005207 0.000400 0.002128 4.61004 10.08930 3.24767 0.005170 0.002659 0.000158 4.70059 10.80120 4.44512 0.000463 0.003942 0.000877 3.84499 10.47266 5.49474 0.001098 0.005853 0.001292 2.91222 9.43555 5.36347 0.002687 0.010279 0.001832 2.82549 8.73495 4.17437 -0.000737 0.004344 0.005941 4.49071 12.27547 7.01545 0.005099 0.005489 -0.000757 5.87903 12.37644 7.04962 0.006912 0.000381 -0.001886 6.46234 0.03303 7.62632 -0.000056 0.002427 -0.003080 5.65316 1.04159 8.15255 -0.000828 -0.005364 0.003689 4.26052 0.94672 8.07547 -0.003716 0.013027 0.002618 3.68426 13.29768 7.50343 0.001991 0.003061 -0.001337 7.21301 2.06487 9.84535 -0.008465 -0.001130 -0.001466 7.33335 3.43409 10.41709 -0.000137 0.001782 0.003806 6.37301 4.24928 9.80990 -0.003589 0.001219 -0.004377 5.68036 3.45266 8.77417 0.004171 0.001183 -0.000562 6.17303 5.58107 10.16117 0.001215 -0.003130 -0.003313 7.05136 6.06278 11.12370 -0.003224 0.003939 -0.002424 8.03012 5.25446 11.70775 -0.001428 0.003233 0.000843 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-0.004854 0.005576 0.61840 1.16455 7.64118 -0.001836 0.000510 0.003489 13.38653 0.96133 8.79077 0.004330 0.009115 0.001012 12.22120 0.20012 8.76611 -0.000124 0.007762 -0.007546 11.85366 12.89130 7.67598 -0.004319 0.001608 -0.006690 11.52300 0.31035 10.05895 -0.004758 -0.000114 -0.005092 0.04719 1.48971 10.20503 0.018084 0.003310 -0.009047 11.98541 1.47677 12.21814 -0.010204 -0.002520 0.008920 10.63436 1.48887 12.61334 0.002536 -0.001258 -0.012457 10.26340 1.93467 0.41009 0.007279 0.002097 -0.000373 11.23143 2.40202 1.30020 0.006483 -0.000147 0.007037 12.57841 2.36658 0.93089 -0.001684 -0.002004 0.001550 12.95669 1.89579 13.14705 0.000919 0.000112 -0.002567 9.83053 3.39142 3.06084 -0.006117 0.003041 -0.006820 8.87867 4.03319 2.26089 -0.005210 0.002472 -0.003907 7.81042 4.71213 2.85430 0.000194 0.000491 -0.008628 7.68214 4.75467 4.24092 0.000419 -0.000518 0.002359 8.62886 4.09465 5.03746 0.002614 0.000977 0.002844 9.69159 3.41306 4.45712 -0.003607 0.002575 -0.005314 5.44392 5.37606 5.40470 0.004741 -0.003793 -0.000629 5.16418 6.51632 6.35310 -0.007229 -0.003607 -0.003744 6.27333 7.37083 6.34815 -0.008329 0.003962 -0.004772 7.22188 6.88322 5.32377 -0.005395 -0.006184 -0.000658 6.41482 8.45255 7.21429 -0.002320 0.000042 0.002661 5.34137 8.66047 8.06907 0.005732 0.002357 0.000306 4.18793 7.87441 8.02567 0.002083 -0.002086 0.001070 4.06747 6.76950 7.17855 -0.005551 0.001666 -0.000360 3.18289 8.49742 8.93503 -0.000190 -0.000741 0.002463 5.13947 9.76008 9.04353 0.001767 -0.005991 -0.005170 3.07483 10.78977 10.00929 -0.019941 0.002932 0.001908 1.71040 10.94114 9.73815 -0.010702 -0.009323 -0.004320 1.03585 12.10765 10.09007 0.002545 -0.007777 0.001631 1.73539 13.18905 10.63347 -0.000068 -0.004539 0.002812 3.06638 12.99614 11.01896 0.001330 -0.003512 0.002436 3.72921 11.80198 10.73375 -0.005076 -0.006326 -0.001038 1.49869 3.63879 10.04831 -0.003517 -0.002462 0.007910 0.09651 3.06536 10.20540 -0.004772 -0.007317 -0.009475 12.63604 3.59318 9.21928 0.013755 0.004787 0.001612 13.03287 4.30904 8.14092 0.000551 -0.001543 -0.000558 0.90394 4.53122 7.86083 -0.005319 0.000191 -0.009010 1.86276 4.18337 8.74896 -0.000609 -0.015122 0.008537 11.14399 5.87529 7.93313 -0.007223 0.007112 -0.002156 10.92825 6.99906 7.01582 -0.002386 0.000369 0.004162 11.57242 6.71545 5.80270 -0.000743 -0.001837 0.003018 12.36509 5.47344 5.98990 -0.003850 0.000330 0.003197 11.44200 7.54016 4.68741 0.001280 -0.003367 0.002458 10.67928 8.68394 4.90234 0.005832 -0.001095 0.005505 10.15466 9.01371 6.15420 0.004566 -0.001737 0.006069 10.23717 8.17783 7.25579 0.002376 -0.002230 0.005570 9.37506 10.26063 6.03038 0.001574 -0.002205 0.007728 10.14770 9.66967 3.92447 -0.005794 0.003404 0.002108 8.65793 11.69563 4.14895 -0.002494 -0.000498 -0.001748 7.86113 11.58155 3.00552 -0.005648 -0.003054 -0.005490 7.06505 12.65094 2.59369 0.002835 0.000184 0.001032 7.06766 0.36797 3.33927 0.004698 0.002043 0.002027 7.90855 0.49568 4.45038 0.005858 -0.000601 0.002080 8.70402 12.90740 4.85065 -0.000981 -0.001241 0.002251 5.61463 1.72453 1.94538 0.000815 0.004783 0.001494 4.42612 2.45211 2.05434 0.002510 0.003500 0.007781 3.78010 2.86438 0.89187 0.002712 -0.000357 0.003815 4.30084 2.54463 13.10499 -0.001440 0.002695 -0.000679 5.48637 1.81471 13.02023 -0.003932 -0.002562 -0.003449 6.16321 1.41132 0.69984 0.000198 -0.001911 0.004488 12.13105 6.88374 10.96120 -0.002859 -0.003192 0.000809 3.40639 8.49210 1.83520 0.004365 0.002061 0.000634 6.21385 2.15226 8.83992 -0.001207 -0.007352 -0.001836 8.45300 7.44470 12.35585 0.003454 0.003301 -0.000194 13.45373 13.01367 4.39360 -0.004248 -0.005561 -0.008419 12.34715 1.05448 10.90362 -0.011471 0.001976 0.008510 6.75666 5.63125 4.90031 -0.001125 -0.004406 -0.003827 3.78116 9.66651 9.47410 -0.012212 0.000316 0.004111 12.11400 5.04284 7.33824 -0.004811 0.001082 -0.003354 9.35487 10.57808 4.66842 -0.003536 0.001896 0.003937 3.80910 11.10194 6.71447 -0.006097 -0.001933 0.004287 12.24599 4.86924 12.12460 -0.004629 -0.001552 -0.006082 12.60858 8.98255 10.07657 -0.009226 -0.005069 -0.006576 3.10525 6.24368 2.44529 0.001423 0.002423 0.008215 3.32977 10.49045 0.59988 0.004291 0.000074 0.008695 12.31466 11.46927 12.63993 0.003529 0.005868 -0.010832 7.79757 1.04994 10.18268 0.001380 0.000548 0.006085 4.81940 3.82978 7.99054 0.011138 -0.005167 0.002787 9.80771 5.74300 13.27407 0.000284 0.003995 -0.002707 6.54054 8.42887 11.39573 -0.003078 -0.005432 -0.012918 10.98004 2.78068 2.61162 0.001362 -0.004965 -0.000246 12.00090 11.29115 5.04604 -0.002651 0.000738 -0.001685 1.50894 1.26382 4.57807 -0.000890 -0.007398 0.005277 10.41055 13.32263 10.30529 -0.002725 -0.002518 0.003785 2.26569 3.70546 11.01550 0.008891 -0.008877 -0.009311 1.23015 1.00446 10.84617 -0.005490 0.006756 -0.006087 4.74745 4.42651 5.11189 -0.005127 0.006674 0.008449 8.21960 7.44263 4.89004 0.000569 0.001385 0.000335 2.04536 8.09343 9.14745 0.006390 0.009244 0.000334 5.94987 10.60053 9.38723 0.002282 0.002449 -0.008228 6.23788 1.43836 3.14715 0.005538 0.003176 -0.000970 10.59483 5.66876 9.01411 -0.001150 -0.001657 0.001372 13.11407 4.91150 5.21039 -0.000465 -0.004817 0.001764 8.81581 10.87591 6.93491 -0.003229 -0.002671 -0.001101 10.29314 9.69256 2.71717 -0.000634 -0.001842 0.001622 1.35594 9.91093 11.91723 0.002142 -0.002984 -0.001458 1.04819 5.26624 0.47482 -0.000241 0.002736 0.004667 5.24617 10.35570 2.40641 0.005697 0.003451 -0.002003 5.41504 11.61686 4.53968 -0.000629 0.002912 -0.000192 2.23539 9.21958 6.19053 -0.003177 0.007471 0.002536 2.08198 7.94674 4.05977 -0.008161 -0.000929 0.003676 6.52117 11.57016 6.70214 0.006323 0.001870 0.002266 7.54605 0.08699 7.71533 0.000791 0.001571 0.003692 3.63779 1.72904 8.50234 -0.010648 0.004129 0.004222 2.60621 13.15741 7.49566 0.004354 0.000301 0.000087 5.41166 6.20156 9.69092 0.004672 -0.000454 -0.002249 8.97373 3.29967 11.85858 0.001978 -0.003398 0.003463 10.33417 7.69322 0.77217 0.005087 -0.000687 0.009210 12.08306 9.42515 0.84755 -0.001287 0.007945 -0.003526 10.20597 11.48484 11.03787 0.006512 -0.002983 -0.003817 8.46262 9.74325 10.92922 0.005389 -0.004795 -0.006241 1.23933 11.83937 0.09923 0.006664 -0.001983 0.004469 1.80780 12.53330 2.41661 0.000509 -0.005269 0.003159 11.14301 13.07057 3.24762 -0.004200 0.000664 0.000684 10.57800 12.27862 0.97698 0.003880 0.001698 0.004113 1.48383 1.82518 7.61006 -0.001149 -0.004800 0.003745 10.98716 12.22869 7.70616 -0.005172 -0.009532 -0.002509 9.87115 1.11278 11.93515 -0.013238 -0.000794 -0.008883 9.21472 1.89217 0.70264 -0.004877 0.003502 -0.004285 13.33400 2.68351 1.65176 0.000097 -0.000017 -0.006952 0.47808 1.85531 12.89780 -0.002306 0.001094 -0.002558 9.00733 4.07128 1.18246 -0.001790 -0.002149 0.000039 7.09157 5.24410 2.22936 -0.002943 0.003267 0.001761 8.53919 4.13962 6.12496 0.000130 0.004777 0.011854 10.44225 2.91112 5.06974 -0.001740 0.000677 -0.006087 7.28876 9.10398 7.22430 -0.005945 0.000127 0.004753 3.17292 6.15076 7.15735 -0.001851 -0.000491 -0.000002 1.13883 10.13714 9.28178 -0.007633 0.001956 -0.006097 13.50425 12.12686 9.92870 0.006359 -0.001012 0.000206 3.59142 0.32929 11.53584 0.005422 -0.002765 -0.000248 4.76920 11.68787 11.02698 0.000459 -0.005678 -0.003855 13.30475 3.36626 11.21541 0.008310 0.005643 0.000333 11.57934 3.42764 9.42644 0.010108 0.001131 -0.001943 1.17406 5.01135 6.92035 0.005731 0.003763 -0.014022 2.91574 4.39560 8.56762 -0.000768 0.000130 -0.007022 11.87647 7.29224 3.71834 -0.003429 -0.000180 0.000880 9.78474 8.42070 8.21785 0.003366 -0.001463 -0.004704 7.83833 10.64274 2.45282 0.001970 -0.005630 0.002498 6.40994 12.53407 1.73155 0.001929 0.000815 0.003795 7.89480 1.43340 5.00204 0.001249 0.001789 0.003270 9.33560 13.00405 5.73151 0.001883 -0.002553 0.003194 4.04211 2.69999 3.04479 0.000585 0.004025 0.005886 2.86199 3.44841 0.97299 -0.000673 -0.000637 0.002311 5.90331 1.54118 12.05085 -0.004393 -0.006461 -0.005019 7.10185 0.86435 0.61955 -0.004990 -0.001110 -0.003199 11.34803 6.63066 10.34999 -0.001204 -0.003406 0.000726 3.77853 2.86924 12.20698 -0.005397 0.000875 -0.002558 ----------------------------------------------------------------------------------- total drift: -0.028046 -0.030487 0.043369 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6137281587 eV energy without entropy= -1428.6624688283 energy(sigma->0) = -1428.62997505 d Force = 0.3119964E-03[ 0.200E-03, 0.424E-03] d Energy = 0.3108668E-03 0.113E-05 d Force =-0.1124981E+01[-0.113E+01,-0.112E+01] d Ewald =-0.1124980E+01-0.622E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000311 1 .order -0.000312 -0.000424 -0.000200 (g-gl).g = 0.113E-02 g.g = 0.178E-02 gl.gl = 0.206E-02 g(Force) = 0.178E-02 g(Stress)= 0.000E+00 ortho = 0.186E-03 gamma = 0.54726 trial = 0.22594 opt step = 0.42716 (harmonic = 0.42716) maximal distance =0.00143932 next E = -1428.613818 (d E = -0.00040) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2192274E-04 (-0.3366920E-02) number of electron 691.9999989 magnetization augmentation part 29.5077696 magnetization free energy = -0.142861375766E+04 energy without entropy= -0.142866244976E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.5610206E-04 (-0.7230293E-04) number of electron 691.9999989 magnetization augmentation part 29.5077951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0109 1.0109 free energy = -0.142861381376E+04 energy without entropy= -0.142866251732E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4985486E-05 (-0.1888397E-05) number of electron 691.9999989 magnetization augmentation part 29.5077951 magnetization free energy = -0.142861380878E+04 energy without entropy= -0.142866249903E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1513 2 -55.2397 3 -55.2564 4 -57.1725 5 -55.1020 6 -55.3056 7 -55.3226 8 -55.2076 9 -57.2453 10 -57.2650 11 -55.3580 12 -54.4427 13 -54.3250 14 -55.8759 15 -54.3785 16 -54.4934 17 -55.6884 18 -54.2674 19 -54.3655 20 -55.4126 21 -54.4165 22 -54.2581 23 -57.4330 24 -55.5439 25 -55.5408 26 -57.4784 27 -55.4439 28 -55.5500 29 -55.5151 30 -55.3644 31 -57.4103 32 -57.4554 33 -55.3293 34 -54.1320 35 -54.0860 36 -55.4452 37 -53.8968 38 -54.1577 39 -55.5869 40 -54.1548 41 -54.3230 42 -55.2712 43 -54.2818 44 -54.1395 45 -57.3181 46 -55.3449 47 -55.4270 48 -57.3141 49 -55.2964 50 -55.4990 51 -55.2660 52 -55.2132 53 -56.9566 54 -57.5096 55 -55.3887 56 -54.2164 57 -54.3076 58 -55.7169 59 -54.1918 60 -54.2894 61 -55.9994 62 -54.4028 63 -54.5792 64 -55.4230 65 -54.6824 66 -54.5275 67 -57.2373 68 -55.4074 69 -55.4054 70 -57.2968 71 -55.2452 72 -55.3511 73 -55.3986 74 -55.3293 75 -57.3403 76 -57.1835 77 -55.3262 78 -54.1846 79 -54.2398 80 -55.7638 81 -54.1488 82 -54.2031 83 -56.4585 84 -55.0462 85 -55.0428 86 -56.0556 87 -55.1923 88 -54.6331 89 -57.8780 90 -55.6083 91 -55.6154 92 -57.7302 93 -55.4233 94 -55.4496 95 -55.4317 96 -55.4100 97 -57.3555 98 -57.3026 99 -55.4576 100 -54.5544 101 -54.4421 102 -55.8729 103 -54.3242 104 -54.5328 105 -55.4733 106 -53.8006 107 -53.8625 108 -53.6687 109 -53.9942 110 -54.0603 111 -70.2741 112 -70.6215 113 -70.9180 114 -70.8792 115 -70.7015 116 -70.5772 117 -70.6107 118 -70.7066 119 -71.1997 120 -70.8043 121 -77.2658 122 -75.8438 123 -75.8179 124 -75.9479 125 -76.0027 126 -76.8722 127 -76.1058 128 -76.1980 129 -76.1511 130 -76.1579 131 -77.3162 132 -76.0953 133 -75.9481 134 -75.5387 135 -75.7584 136 -77.1965 137 -75.8682 138 -76.0329 139 -76.0245 140 -75.8898 141 -77.1395 142 -76.6975 143 -76.4519 144 -76.0699 145 -75.9928 146 -37.9629 147 -38.1145 148 -37.6283 149 -37.6382 150 -37.7601 151 -37.7714 152 -37.4887 153 -37.5110 154 -37.7510 155 -37.6549 156 -38.4164 157 -38.2272 158 -37.2936 159 -37.4232 160 -36.9693 161 -37.2913 162 -37.3450 163 -37.4320 164 -37.5859 165 -37.4473 166 -38.2958 167 -38.1329 168 -37.2555 169 -37.7272 170 -37.4159 171 -37.4448 172 -37.6383 173 -37.7374 174 -38.0442 175 -37.8812 176 -38.1792 177 -38.2721 178 -37.2812 179 -37.6833 180 -37.3783 181 -37.2127 182 -37.8838 183 -38.1130 184 -38.1895 185 -37.7523 186 -38.3370 187 -38.3703 188 -37.7125 189 -37.7553 190 -37.6081 191 -37.8227 192 -36.8946 193 -37.0522 194 -37.3489 195 -37.5841 196 -39.8522 197 -36.8285 E-fermi : -0.4019 XC(G=0): -7.3471 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9903 2.00000 2 -22.6722 2.00000 3 -22.6595 2.00000 4 -22.6280 2.00000 5 -22.6272 2.00000 6 -22.5780 2.00000 7 -22.5636 2.00000 8 -22.5364 2.00000 9 -22.4674 2.00000 10 -22.4452 2.00000 11 -22.4097 2.00000 12 -22.3989 2.00000 13 -22.3552 2.00000 14 -22.2934 2.00000 15 -22.2242 2.00000 16 -22.1058 2.00000 17 -22.0876 2.00000 18 -21.9820 2.00000 19 -21.9326 2.00000 20 -21.8957 2.00000 21 -21.8859 2.00000 22 -21.8758 2.00000 23 -21.8023 2.00000 24 -21.7405 2.00000 25 -21.4872 2.00000 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----------------------------------------------------------------------------------- total drift: -0.027898 -0.031956 0.044952 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6138087780 eV energy without entropy= -1428.6624990301 energy(sigma->0) = -1428.63003886 d Force = 0.8630480E-04[-0.534E-05, 0.178E-03] d Energy = 0.8061928E-04 0.569E-05 d Force =-0.1002498E+01[-0.100E+01,-0.100E+01] d Ewald =-0.1002498E+01 0.467E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1655698E-03 (-0.4767832E-02) number of electron 691.9999989 magnetization augmentation part 29.5080382 magnetization free energy = -0.142861397933E+04 energy without entropy= -0.142866263120E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.8235629E-04 (-0.1018080E-03) number of electron 691.9999989 magnetization augmentation part 29.5080072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9663 0.9663 free energy = -0.142861406169E+04 energy without entropy= -0.142866273851E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 3) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.5833412E-05 (-0.2328259E-05) number of electron 691.9999989 magnetization augmentation part 29.5080072 magnetization free energy = -0.142861405586E+04 energy without entropy= -0.142866271542E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1516 2 -55.2396 3 -55.2563 4 -57.1722 5 -55.1022 6 -55.3057 7 -55.3227 8 -55.2076 9 -57.2452 10 -57.2650 11 -55.3576 12 -54.4426 13 -54.3249 14 -55.8757 15 -54.3782 16 -54.4934 17 -55.6884 18 -54.2676 19 -54.3655 20 -55.4127 21 -54.4169 22 -54.2581 23 -57.4326 24 -55.5435 25 -55.5406 26 -57.4786 27 -55.4434 28 -55.5492 29 -55.5147 30 -55.3640 31 -57.4105 32 -57.4558 33 -55.3291 34 -54.1321 35 -54.0858 36 -55.4447 37 -53.8964 38 -54.1575 39 -55.5864 40 -54.1547 41 -54.3229 42 -55.2711 43 -54.2816 44 -54.1392 45 -57.3178 46 -55.3448 47 -55.4269 48 -57.3142 49 -55.2962 50 -55.4988 51 -55.2662 52 -55.2131 53 -56.9553 54 -57.5095 55 -55.3880 56 -54.2157 57 -54.3070 58 -55.7163 59 -54.1912 60 -54.2891 61 -55.9996 62 -54.4032 63 -54.5797 64 -55.4235 65 -54.6830 66 -54.5276 67 -57.2374 68 -55.4077 69 -55.4057 70 -57.2969 71 -55.2452 72 -55.3511 73 -55.3989 74 -55.3295 75 -57.3400 76 -57.1838 77 -55.3264 78 -54.1849 79 -54.2401 80 -55.7643 81 -54.1494 82 -54.2034 83 -56.4594 84 -55.0460 85 -55.0426 86 -56.0555 87 -55.1924 88 -54.6325 89 -57.8782 90 -55.6084 91 -55.6155 92 -57.7301 93 -55.4233 94 -55.4498 95 -55.4319 96 -55.4100 97 -57.3557 98 -57.3020 99 -55.4574 100 -54.5544 101 -54.4421 102 -55.8729 103 -54.3242 104 -54.5328 105 -55.4732 106 -53.8006 107 -53.8625 108 -53.6686 109 -53.9943 110 -54.0601 111 -70.2741 112 -70.6212 113 -70.9177 114 -70.8793 115 -70.7005 116 -70.5750 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Kinetic 11608.22063 11704.69598 11663.11115 -16.81931 -81.14229 -74.95926 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8275392 -16.6905350 -19.1546327 2.2153869 -1.4153775 4.4479901 in kB -12.9312066 -10.8853023 -12.4923477 1.4448402 -0.9230868 2.9009086 external PRESSURE = -12.1029522 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 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 13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) 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0.576E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.67066 5.99050 11.87774 0.000504 -0.003398 0.000832 0.30042 6.68734 12.47379 0.001279 -0.004557 0.001126 0.38866 7.96094 11.89409 0.006552 0.000826 -0.002583 12.84747 8.07684 10.86369 -0.004029 -0.001925 -0.005080 1.31404 8.90350 12.32635 0.003498 0.002617 -0.003107 2.12802 8.48719 13.37289 0.001593 -0.005248 0.002243 2.05319 7.20445 0.46379 0.003840 -0.000793 0.005298 1.14321 6.25253 0.02039 0.002219 0.001706 0.001606 2.90528 7.17391 1.67980 0.000240 0.003223 0.003297 3.02356 9.31727 0.74193 0.001488 -0.000084 0.001857 3.67147 9.06962 3.10809 -0.004109 -0.007968 -0.002967 4.61008 10.08946 3.24772 0.009516 0.004856 -0.004376 4.70066 10.80141 4.44504 0.007049 0.008498 -0.002089 3.84509 10.47319 5.49457 0.000851 0.008281 0.006720 2.91228 9.43632 5.36344 -0.005473 0.001862 0.003076 2.82534 8.73548 4.17449 -0.006051 -0.000732 0.008619 4.49097 12.27601 7.01542 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TOTEN = -1428.6140558561 eV energy without entropy= -1428.6627154150 energy(sigma->0) = -1428.63027571 d Force = 0.2479168E-03[ 0.183E-03, 0.312E-03] d Energy = 0.2470781E-03 0.839E-06 d Force =-0.9689804E+00[-0.969E+00,-0.969E+00] d Ewald =-0.9689801E+00-0.245E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000247 1 .order -0.000248 -0.000312 -0.000183 (g-gl).g = 0.144E-02 g.g = 0.120E-02 gl.gl = 0.178E-02 g(Force) = 0.120E-02 g(Stress)= 0.000E+00 ortho =-0.265E-04 gamma = 0.80983 trial = 0.26619 opt step = 0.64434 (harmonic = 0.64434) maximal distance =0.00149607 next E = -1428.614187 (d E = -0.00038) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3985930E-04 (-0.9610206E-02) number of electron 691.9999988 magnetization augmentation part 29.5083877 magnetization free energy = -0.142861402183E+04 energy without entropy= -0.142866263676E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1647060E-03 (-0.2042670E-03) number of electron 691.9999988 magnetization augmentation part 29.5083143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9674 0.9674 free energy = -0.142861418654E+04 energy without entropy= -0.142866283087E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 3) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.1143523E-04 (-0.5039637E-05) number of electron 691.9999988 magnetization augmentation part 29.5082876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 0.9931 1.9788 free energy = -0.142861417510E+04 energy without entropy= -0.142866279789E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.3722962E-06 (-0.2513351E-05) number of electron 691.9999988 magnetization augmentation part 29.5082876 magnetization free energy = -0.142861417547E+04 energy without entropy= -0.142866277402E+04 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3734.05890 113.72440 -2963.27634 -198.30203 2267.64238 1117.66364 Hartree 6045.72998 9691.90952 6537.77625 -318.60166 1158.88889 204.01804 E(xc) -2772.36738 -2774.44514 -2772.17574 0.97651 5.80536 4.89685 Local -10940.09768-18529.16201-12263.44175 543.40784 -3354.90134 -1242.18195 n-local -1260.14836 -1258.60014 -1257.79314 -8.15112 0.00728 -5.24966 augment 137.08789 139.35135 140.82221 -0.36510 2.26705 0.26212 Kinetic 11608.28566 11704.79006 11663.09046 -16.78062 -81.12974 -74.94896 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.7544129 -16.6175924 -19.1836779 2.1838195 -1.4201302 4.4600810 in kB -12.8835149 -10.8377303 -12.5112906 1.4242525 -0.9261864 2.9087941 external PRESSURE = -12.0775119 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 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 13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.484E+02 -.129E+02 -.767E+02 0.520E+02 0.141E+02 0.789E+02 -.354E+01 -.113E+01 -.225E+01 -.108E-02 -.669E-03 -.299E-03 -.558E+02 0.706E+02 -.960E+02 0.563E+02 -.713E+02 0.966E+02 -.511E+00 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0.008039 9.82960 3.39208 3.06035 0.003276 -0.005710 -0.004580 8.87778 4.03352 2.26036 0.000196 0.001295 0.003527 7.81009 4.71252 2.85378 -0.014934 0.009243 0.019060 7.68211 4.75534 4.24080 0.010360 -0.014762 -0.011328 8.62871 4.09527 5.03747 0.000507 0.000695 0.010057 9.69106 3.41356 4.45671 -0.000682 0.003551 -0.010440 5.44441 5.37615 5.40476 -0.018531 -0.013832 0.002177 5.16400 6.51619 6.35291 0.002102 0.010010 0.000589 6.27329 7.37101 6.34790 -0.022037 -0.006234 -0.001631 7.22200 6.88300 5.32371 0.019870 0.022732 0.001572 6.41419 8.45260 7.21445 0.001845 -0.008464 -0.009230 5.34075 8.66024 8.06886 -0.007509 -0.008399 -0.000958 4.18703 7.87405 8.02546 0.016396 0.003714 0.001619 4.06693 6.76932 7.17838 0.005149 -0.002282 -0.008465 3.18215 8.49699 8.93503 0.015431 0.011265 -0.003568 5.13916 9.75976 9.04261 -0.020237 0.004912 0.009139 3.07330 10.78943 10.00898 0.013325 -0.019554 -0.004446 1.70945 10.94033 9.73760 -0.015610 0.008501 -0.000850 1.03545 12.10691 10.08976 -0.012969 0.000813 0.001340 1.73472 13.18834 10.63351 -0.003790 -0.001744 -0.003135 3.06578 12.99521 11.01867 -0.006498 0.010995 0.005728 3.72834 11.80113 10.73324 -0.003895 0.001167 0.002665 1.49956 3.63791 10.04793 -0.017264 -0.008324 -0.030539 0.09678 3.06501 10.20454 0.019245 0.003638 0.025181 12.63709 3.59313 9.21923 -0.027801 0.006302 -0.007018 13.03293 4.30887 8.14055 -0.005621 0.006862 -0.006861 0.90345 4.53089 7.86011 0.040055 -0.002275 -0.003360 1.86295 4.18170 8.74826 -0.018695 0.011802 -0.025269 11.14411 5.87588 7.93337 -0.000961 -0.003447 0.003352 10.92840 6.99915 7.01631 -0.002559 0.005685 -0.008248 11.57224 6.71525 5.80296 -0.004943 0.005975 0.000590 12.36462 5.47321 5.98985 0.001732 0.000887 -0.000711 11.44159 7.54000 4.68774 -0.001857 -0.000026 0.006203 10.67912 8.68397 4.90305 0.000127 0.006528 0.004265 10.15442 9.01385 6.15495 0.008569 -0.004894 -0.002187 10.23721 8.17774 7.25628 0.003069 0.001823 -0.002315 9.37419 10.26046 6.03106 0.004329 -0.003396 0.005711 10.14713 9.66992 3.92518 0.001844 -0.004686 -0.008981 8.65750 11.69554 4.14934 -0.002651 -0.001725 -0.001908 7.86084 11.58125 3.00567 0.007163 -0.003775 0.008829 7.06547 12.65084 2.59378 -0.000779 0.004168 0.002101 7.06847 0.36789 3.33951 0.000693 0.002921 -0.005302 7.90921 0.49567 4.45062 -0.000019 0.003750 0.001233 8.70403 12.90721 4.85113 0.004711 -0.004876 0.004731 5.61526 1.72457 1.94558 0.007100 -0.000310 0.009601 4.42703 2.45219 2.05529 -0.002011 0.005961 0.004414 3.78072 2.86430 0.89296 -0.002135 0.002914 -0.002495 4.30053 2.54449 13.10554 -0.004231 0.002029 -0.003671 5.48583 1.81409 13.02031 -0.000813 -0.002481 0.003061 6.16320 1.41081 0.70011 -0.002973 0.001057 -0.017654 12.13094 6.88318 10.96192 -0.003721 -0.003752 -0.001510 3.40631 8.49250 1.83567 0.002592 -0.005877 0.002539 6.21369 2.15240 8.84035 0.008529 -0.006320 0.005047 8.45399 7.44507 12.35513 -0.000860 0.011866 0.001782 13.45347 13.01320 4.39346 0.007827 0.003882 -0.009713 12.34635 1.05463 10.90396 0.016050 0.002167 -0.026411 6.75691 5.63119 4.90034 -0.005241 0.009088 -0.004534 3.78000 9.66616 9.47368 0.012912 0.006937 0.001970 12.11368 5.04286 7.33796 -0.004104 -0.009069 0.013136 9.35402 10.57789 4.66906 -0.000855 0.000043 0.001954 3.80892 11.10275 6.71419 0.005861 0.013821 0.009804 12.24585 4.86874 12.12474 -0.007768 -0.014883 -0.002831 12.60851 8.98123 10.07615 -0.005871 -0.011462 0.001492 3.10495 6.24445 2.44726 -0.001051 0.005734 -0.000814 3.32987 10.49072 0.60095 0.000764 -0.000185 0.001013 12.31505 11.46956 12.63919 0.003057 0.002411 0.008900 7.79743 1.05049 10.18387 -0.003868 0.002278 -0.000172 4.81947 3.82979 7.99096 -0.002166 0.001031 -0.013110 9.80836 5.74330 13.27379 0.002642 0.006179 0.002838 6.54151 8.42879 11.39339 -0.003694 0.009965 -0.006692 10.97914 2.78075 2.61111 -0.003911 0.004635 0.019958 12.00001 11.29161 5.04568 -0.005200 -0.006525 -0.000922 1.50942 1.26298 4.57823 0.006421 -0.002919 -0.003008 10.41037 13.32264 10.30516 -0.000665 -0.004824 -0.004466 2.26771 3.70367 11.01365 0.017622 -0.006295 0.020826 1.22939 1.00429 10.84575 0.017027 -0.007332 0.002151 4.74738 4.42660 5.11258 0.006240 0.011262 0.005203 8.22045 7.44298 4.89099 -0.030999 -0.021167 0.005943 2.04473 8.09361 9.14742 -0.018229 -0.005826 0.003970 5.94940 10.60061 9.38561 -0.001064 -0.000017 -0.005547 6.23906 1.43857 3.14717 0.006433 0.001759 0.000099 10.59568 5.67000 9.01485 -0.002330 -0.007601 -0.002099 13.11378 4.91151 5.21021 -0.004016 -0.004289 0.004065 8.81453 10.87562 6.93539 -0.001856 -0.001275 0.001191 10.29291 9.69289 2.71771 -0.003753 -0.001622 0.017422 1.35638 9.91033 11.91730 0.002146 -0.000907 -0.002495 1.04830 5.26659 0.47614 -0.001660 -0.005313 0.006857 5.24578 10.35559 2.40579 0.006327 0.004433 0.003138 5.41570 11.61672 4.53884 0.001679 0.008625 0.003304 2.23566 9.22103 6.19090 -0.000010 0.009631 -0.002676 2.08081 7.94769 4.06062 0.005689 0.011437 0.003157 6.52156 11.57108 6.70272 0.010393 -0.004823 -0.002081 7.54595 0.08707 7.71662 0.003944 0.002895 0.002508 3.63721 1.72934 8.50311 -0.006203 0.006230 0.004110 2.60678 13.15796 7.49571 0.003336 0.000755 -0.001071 5.41301 6.20224 9.69018 0.000433 0.002864 -0.003474 8.97355 3.29968 11.85952 -0.003218 -0.000184 -0.000498 10.33382 7.69321 0.77222 0.006702 0.005260 0.006555 12.08302 9.42575 0.84772 0.001173 0.007364 0.000014 10.20782 11.48457 11.03720 0.005438 0.000558 -0.007053 8.46427 9.74269 10.92762 0.010867 -0.004652 -0.000443 1.23906 11.83846 0.09955 0.005657 0.000498 0.009651 1.80781 12.53234 2.41625 0.002425 -0.004220 0.009387 11.14290 13.07095 3.24715 -0.009420 0.002855 0.009505 10.57834 12.27887 0.97731 0.002907 0.000977 0.001537 1.48440 1.82398 7.61028 0.002352 -0.000337 0.004698 10.98728 12.22836 7.70614 -0.004039 -0.008096 -0.003839 9.87094 1.11277 11.93442 -0.005405 0.003415 -0.003298 9.21416 1.89267 0.70136 0.014085 0.004735 -0.006636 13.33277 2.68370 1.65174 0.006122 0.000530 -0.005932 0.47792 1.85548 12.89888 0.000323 -0.000865 -0.008714 9.00641 4.07133 1.18243 -0.000222 -0.001909 -0.017994 7.09041 5.24482 2.23015 -0.001374 0.002312 -0.004757 8.53888 4.14018 6.12542 0.002352 0.004009 -0.003475 10.44213 2.91157 5.06859 -0.000358 -0.001137 -0.002675 7.28784 9.10401 7.22448 0.000083 0.005697 0.006273 3.17253 6.15061 7.15705 -0.005429 -0.004353 -0.000765 1.13831 10.13717 9.28026 -0.015921 -0.009384 -0.009839 13.50395 12.12597 9.92765 0.005467 0.002550 0.001505 3.59045 0.32879 11.53538 0.008102 -0.006005 -0.000934 4.76856 11.68768 11.02598 -0.000641 -0.010368 -0.004961 13.30600 3.36653 11.21502 0.005255 0.001093 -0.006388 11.57995 3.42793 9.42655 0.022508 0.001888 -0.002946 1.17405 5.01145 6.91923 0.000021 -0.006067 0.005655 2.91576 4.39488 8.56616 -0.005254 -0.003881 -0.004641 11.87539 7.29220 3.71839 -0.002071 -0.000995 0.000088 9.78448 8.42067 8.21775 -0.000367 -0.001052 0.008436 7.83867 10.64196 2.45394 -0.001913 -0.005797 -0.002682 6.41021 12.53400 1.73191 -0.000668 0.002174 -0.000161 7.89486 1.43356 5.00203 0.003781 0.000534 0.003986 9.33558 13.00367 5.73209 0.000886 -0.003490 0.001672 4.04367 2.70010 3.04608 0.000536 0.004037 0.002124 2.86278 3.44855 0.97438 -0.001563 -0.000519 0.002689 5.90228 1.54028 12.05063 -0.005568 -0.005778 0.000623 7.10170 0.86366 0.61893 -0.006131 -0.000386 -0.000205 11.34855 6.62978 10.35021 -0.006359 -0.003302 -0.002445 3.77738 2.86905 12.20749 0.002572 -0.003163 0.010642 ----------------------------------------------------------------------------------- total drift: -0.026605 -0.024906 0.057228 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6141754733 eV energy without entropy= -1428.6627740207 energy(sigma->0) = -1428.63037499 d Force = 0.1069065E-03[-0.467E-04, 0.261E-03] d Energy = 0.1196172E-03-0.127E-04 d Force =-0.1376919E+01[-0.138E+01,-0.138E+01] d Ewald =-0.1376920E+01 0.926E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1655429E-03 (-0.2946650E-02) number of electron 691.9999988 magnetization augmentation part 29.5083500 magnetization free energy = -0.142861434064E+04 energy without entropy= -0.142866291335E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.5186793E-04 (-0.6358032E-04) number of electron 691.9999988 magnetization augmentation part 29.5082906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9600 0.9600 free energy = -0.142861439251E+04 energy without entropy= -0.142866296591E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 3) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3453271E-05 (-0.1294261E-05) number of electron 691.9999988 magnetization augmentation part 29.5082906 magnetization free energy = -0.142861438906E+04 energy without entropy= -0.142866295683E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1517 2 -55.2401 3 -55.2568 4 -57.1723 5 -55.1027 6 -55.3065 7 -55.3233 8 -55.2080 9 -57.2454 10 -57.2654 11 -55.3572 12 -54.4424 13 -54.3246 14 -55.8756 15 -54.3778 16 -54.4935 17 -55.6884 18 -54.2676 19 -54.3652 20 -55.4128 21 -54.4173 22 -54.2580 23 -57.4316 24 -55.5425 25 -55.5398 26 -57.4781 27 -55.4425 28 -55.5479 29 -55.5138 30 -55.3634 31 -57.4102 32 -57.4557 33 -55.3285 34 -54.1321 35 -54.0854 36 -55.4438 37 -53.8953 38 -54.1571 39 -55.5856 40 -54.1540 41 -54.3222 42 -55.2706 43 -54.2810 44 -54.1386 45 -57.3170 46 -55.3445 47 -55.4267 48 -57.3140 49 -55.2955 50 -55.4980 51 -55.2662 52 -55.2130 53 -56.9535 54 -57.5096 55 -55.3867 56 -54.2144 57 -54.3059 58 -55.7152 59 -54.1900 60 -54.2885 61 -55.9998 62 -54.4037 63 -54.5803 64 -55.4240 65 -54.6840 66 -54.5279 67 -57.2381 68 -55.4080 69 -55.4062 70 -57.2981 71 -55.2452 72 -55.3511 73 -55.3993 74 -55.3300 75 -57.3393 76 -57.1848 77 -55.3274 78 -54.1856 79 -54.2410 80 -55.7658 81 -54.1508 82 -54.2045 83 -56.4597 84 -55.0455 85 -55.0418 86 -56.0550 87 -55.1926 88 -54.6317 89 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167 -38.1303 168 -37.2533 169 -37.7255 170 -37.4190 171 -37.4471 172 -37.6401 173 -37.7402 174 -38.0430 175 -37.8789 176 -38.1792 177 -38.2717 178 -37.2869 179 -37.6853 180 -37.3810 181 -37.2137 182 -37.8838 183 -38.1153 184 -38.1890 185 -37.7473 186 -38.3362 187 -38.3733 188 -37.7135 189 -37.7549 190 -37.6080 191 -37.8224 192 -36.8974 193 -37.0511 194 -37.3473 195 -37.5855 196 -39.8515 197 -36.8272 E-fermi : -0.4010 XC(G=0): -7.3471 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9908 2.00000 2 -22.6752 2.00000 3 -22.6594 2.00000 4 -22.6288 2.00000 5 -22.6279 2.00000 6 -22.5806 2.00000 7 -22.5642 2.00000 8 -22.5351 2.00000 9 -22.4683 2.00000 10 -22.4452 2.00000 11 -22.4068 2.00000 12 -22.3985 2.00000 13 -22.3571 2.00000 14 -22.2883 2.00000 15 -22.2256 2.00000 16 -22.1066 2.00000 17 -22.0913 2.00000 18 -21.9791 2.00000 19 -21.9348 2.00000 20 -21.8949 2.00000 21 -21.8897 2.00000 22 -21.8710 2.00000 23 -21.7968 2.00000 24 -21.7411 2.00000 25 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10.07605 -0.006637 -0.008344 -0.002792 3.10488 6.24466 2.44772 -0.002342 0.006559 0.000552 3.32991 10.49078 0.60121 -0.000154 -0.000637 0.001083 12.31517 11.46965 12.63906 0.002832 0.002136 0.010663 7.79737 1.05064 10.18415 -0.002690 -0.000950 0.001761 4.81950 3.82979 7.99098 0.001740 -0.000035 -0.009548 9.80851 5.74343 13.27372 0.001892 0.006361 0.001874 6.54172 8.42879 11.39280 -0.000014 0.009231 -0.008100 10.97892 2.78079 2.61113 -0.002699 0.003140 0.015638 11.99978 11.29169 5.04559 -0.004549 -0.003655 -0.000024 1.50955 1.26274 4.57826 0.006314 -0.004887 -0.001409 10.41030 13.32259 10.30512 0.000333 -0.003911 -0.004691 2.26823 3.70320 11.01327 0.014389 -0.008266 0.014630 1.22933 1.00422 10.84566 0.017119 -0.010578 0.002252 4.74737 4.42667 5.11278 0.003633 0.005834 0.003907 8.22048 7.44294 4.89122 -0.021152 -0.015965 0.003166 2.04450 8.09364 9.14743 -0.009442 -0.003295 0.001561 5.94927 10.60061 9.38518 -0.000874 0.002851 -0.005698 6.23938 1.43864 3.14717 0.007418 0.001940 0.000621 10.59585 5.67021 9.01500 -0.002303 -0.006687 -0.000530 13.11368 4.91147 5.21021 -0.003485 -0.005098 0.002546 8.81422 10.87555 6.93551 -0.002130 -0.003801 0.000906 10.29284 9.69294 2.71792 -0.003374 -0.001500 0.012711 1.35649 9.91018 11.91730 0.002408 0.000135 -0.002842 1.04831 5.26664 0.47649 -0.001667 -0.003981 0.006088 5.24575 10.35560 2.40567 0.007337 0.004822 0.002741 5.41586 11.61675 4.53867 0.003190 0.010852 0.003982 2.23571 9.22143 6.19097 -0.001574 0.009432 -0.001138 2.08057 7.94798 4.06084 0.005481 0.011106 0.002880 6.52173 11.57126 6.70284 0.011096 -0.006157 -0.002927 7.54595 0.08711 7.71693 0.004875 0.003407 0.002492 3.63701 1.72945 8.50332 -0.004554 0.005483 0.003494 2.60694 13.15810 7.49572 0.001264 0.000834 -0.001184 5.41332 6.20241 9.68998 -0.000111 0.003250 -0.003759 8.97349 3.29968 11.85974 -0.004575 0.000841 -0.001306 10.33380 7.69324 0.77229 0.006531 0.005594 0.006357 12.08302 9.42595 0.84775 0.001999 0.006676 0.001467 10.20828 11.48450 11.03700 0.005221 0.000978 -0.007899 8.46472 9.74253 10.92725 0.009557 -0.004417 -0.001659 1.23905 11.83826 0.09971 0.009668 -0.000611 0.006443 1.80783 12.53209 2.41624 0.003641 -0.004094 0.010403 11.14280 13.07105 3.24711 -0.009015 0.002636 0.009163 10.57847 12.27893 0.97741 -0.000349 0.000779 -0.000011 1.48454 1.82370 7.61037 0.004258 0.001168 0.004606 10.98726 12.22819 7.70611 -0.000984 -0.005113 -0.003941 9.87083 1.11279 11.93421 -0.005533 0.003761 -0.002799 9.21414 1.89282 0.70101 0.008531 0.004827 -0.004170 13.33252 2.68374 1.65167 0.010322 0.002209 -0.001797 0.47787 1.85551 12.89906 0.000327 -0.000971 -0.009261 9.00620 4.07133 1.18228 -0.001027 -0.001623 -0.015578 7.09014 5.24500 2.23030 -0.001420 0.002388 -0.005101 8.53883 4.14035 6.12552 0.002842 0.003872 -0.005145 10.44211 2.91166 5.06831 -0.001830 -0.000118 -0.003823 7.28763 9.10406 7.22457 -0.000256 0.005068 0.005990 3.17239 6.15054 7.15698 -0.003500 -0.003459 -0.001007 1.13807 10.13712 9.27985 -0.016563 -0.009243 -0.009162 13.50395 12.12579 9.92743 0.000224 0.003534 0.001069 3.59029 0.32862 11.53527 0.009049 -0.004429 0.000178 4.76842 11.68756 11.02572 -0.001705 -0.010711 -0.005051 13.30633 3.36661 11.21489 0.004127 0.000966 -0.003774 11.58029 3.42801 9.42654 0.013154 0.000565 -0.000903 1.17406 5.01143 6.91901 0.001319 -0.005865 0.004891 2.91574 4.39469 8.56578 -0.007689 -0.005526 -0.003636 11.87513 7.29218 3.71840 -0.002353 -0.000957 0.001320 9.78443 8.42066 8.21778 -0.000539 -0.001189 0.009933 7.83874 10.64174 2.45418 -0.002772 -0.004649 -0.002823 6.41027 12.53400 1.73200 -0.000720 0.002503 -0.000320 7.89490 1.43360 5.00206 0.004383 0.000347 0.004186 9.33559 13.00356 5.73224 0.001005 -0.003792 0.001980 4.04403 2.70015 3.04638 -0.000408 0.004842 0.003562 2.86294 3.44858 0.97471 -0.001941 -0.000248 0.002646 5.90200 1.54003 12.05057 -0.005945 -0.005687 0.001789 7.10160 0.86351 0.61879 -0.004247 -0.001543 -0.000352 11.34862 6.62955 10.35024 -0.006376 -0.003399 -0.001956 3.77714 2.86899 12.20768 0.002239 -0.002860 0.010092 ----------------------------------------------------------------------------------- total drift: -0.026953 -0.028119 0.044112 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6143890585 eV energy without entropy= -1428.6629568297 energy(sigma->0) = -1428.63057832 d Force = 0.2075824E-03[ 0.187E-03, 0.228E-03] d Energy = 0.2135852E-03-0.600E-05 d Force =-0.5358845E+00[-0.536E+00,-0.536E+00] d Ewald =-0.5358851E+00 0.679E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000214 1 .order -0.000208 -0.000228 -0.000187 (g-gl).g = 0.184E-02 g.g = 0.194E-02 gl.gl = 0.120E-02 g(Force) = 0.194E-02 g(Stress)= 0.000E+00 ortho =-0.123E-03 gamma = 1.53942 trial = 0.12975 opt step = 0.51902 (harmonic = 0.73496) maximal distance =0.00210611 next E = -1428.614820 (d E = -0.00064) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1220517E-03 (-0.2627514E-01) number of electron 691.9999988 magnetization augmentation part 29.5084187 magnetization free energy = -0.142861427046E+04 energy without entropy= -0.142866279119E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.4457518E-03 (-0.5544379E-03) number of electron 691.9999988 magnetization augmentation part 29.5083105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9692 0.9692 free energy = -0.142861471621E+04 energy without entropy= -0.142866323617E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.3001186E-04 (-0.1313826E-04) number of electron 691.9999988 magnetization augmentation part 29.5083371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5071 0.9906 2.0237 free energy = -0.142861468620E+04 energy without entropy= -0.142866321458E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 4) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1161694E-05 (-0.6685288E-05) number of electron 691.9999988 magnetization augmentation part 29.5083371 magnetization free energy = -0.142861468736E+04 energy without entropy= -0.142866316281E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1513 2 -55.2412 3 -55.2579 4 -57.1728 5 -55.1037 6 -55.3078 7 -55.3243 8 -55.2084 9 -57.2456 10 -57.2661 11 -55.3576 12 -54.4426 13 -54.3248 14 -55.8764 15 -54.3780 16 -54.4942 17 -55.6883 18 -54.2673 19 -54.3647 20 -55.4126 21 -54.4169 22 -54.2574 23 -57.4308 24 -55.5417 25 -55.5393 26 -57.4779 27 -55.4421 28 -55.5471 29 -55.5135 30 -55.3632 31 -57.4099 32 -57.4555 33 -55.3290 34 -54.1326 35 -54.0858 36 -55.4446 37 -53.8951 38 -54.1572 39 -55.5865 40 -54.1536 41 -54.3219 42 -55.2711 43 -54.2810 44 -54.1386 45 -57.3170 46 -55.3451 47 -55.4271 48 -57.3144 49 -55.2954 50 -55.4977 51 -55.2667 52 -55.2140 53 -56.9538 54 -57.5100 55 -55.3874 56 -54.2145 57 -54.3054 58 -55.7151 59 -54.1897 60 -54.2891 61 -55.9984 62 -54.4030 63 -54.5790 64 -55.4222 65 -54.6835 66 -54.5271 67 -57.2366 68 -55.4059 69 -55.4046 70 -57.2976 71 -55.2441 72 -55.3496 73 -55.3985 74 -55.3289 75 -57.3387 76 -57.1858 77 -55.3283 78 -54.1856 79 -54.2408 80 -55.7667 81 -54.1520 82 -54.2058 83 -56.4602 84 -55.0457 85 -55.0406 86 -56.0544 87 -55.1920 88 -54.6306 89 -57.8783 90 -55.6080 91 -55.6157 92 -57.7300 93 -55.4237 94 -55.4501 95 -55.4320 96 -55.4092 97 -57.3559 98 -57.3019 99 -55.4558 100 -54.5542 101 -54.4417 102 -55.8724 103 -54.3235 104 -54.5319 105 -55.4731 106 -53.8001 107 -53.8625 108 -53.6682 109 -53.9945 110 -54.0594 111 -70.2740 112 -70.6213 113 -70.9170 114 -70.8798 115 -70.6997 116 -70.5730 117 -70.6128 118 -70.7061 119 -71.1974 120 -70.8032 121 -77.2686 122 -75.8419 123 -75.8188 124 -75.9471 125 -76.0032 126 -76.8702 127 -76.1046 128 -76.1974 129 -76.1508 130 -76.1593 131 -77.3169 132 -76.0942 133 -75.9492 134 -75.5341 135 -75.7621 136 -77.2019 137 -75.8676 138 -76.0347 139 -76.0203 140 -75.8957 141 -77.1396 142 -76.6995 143 -76.4530 144 -76.0691 145 -75.9931 146 -37.9669 147 -38.1150 148 -37.6303 149 -37.6415 150 -37.7605 151 -37.7694 152 -37.4928 153 -37.5125 154 -37.7525 155 -37.6570 156 -38.4157 157 -38.2217 158 -37.2945 159 -37.4235 160 -36.9706 161 -37.2933 162 -37.3508 163 -37.4343 164 -37.5893 165 -37.4506 166 -38.2985 167 -38.1279 168 -37.2527 169 -37.7295 170 -37.4242 171 -37.4469 172 -37.6376 173 -37.7410 174 -38.0434 175 -37.8757 176 -38.1785 177 -38.2696 178 -37.2870 179 -37.6888 180 -37.3840 181 -37.2140 182 -37.8856 183 -38.1222 184 -38.1903 185 -37.7432 186 -38.3358 187 -38.3746 188 -37.7136 189 -37.7548 190 -37.6077 191 -37.8225 192 -36.8987 193 -37.0502 194 -37.3459 195 -37.5863 196 -39.8508 197 -36.8275 E-fermi : -0.4002 XC(G=0): -7.3470 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9916 2.00000 2 -22.6769 2.00000 3 -22.6617 2.00000 4 -22.6278 2.00000 5 -22.6268 2.00000 6 -22.5795 2.00000 7 -22.5657 2.00000 8 -22.5352 2.00000 9 -22.4699 2.00000 10 -22.4450 2.00000 11 -22.4102 2.00000 12 -22.3990 2.00000 13 -22.3555 2.00000 14 -22.2889 2.00000 15 -22.2250 2.00000 16 -22.1059 2.00000 17 -22.0899 2.00000 18 -21.9803 2.00000 19 -21.9337 2.00000 20 -21.8950 2.00000 21 -21.8882 2.00000 22 -21.8753 2.00000 23 -21.7961 2.00000 24 -21.7408 2.00000 25 -21.4973 2.00000 26 -20.2761 2.00000 27 -19.9546 2.00000 28 -19.8940 2.00000 29 -19.8736 2.00000 30 -19.7711 2.00000 31 -19.7341 2.00000 32 -19.7303 2.00000 33 -19.7037 2.00000 34 -19.6561 2.00000 35 -19.3865 2.00000 36 -18.1655 2.00000 37 -18.1066 2.00000 38 -17.9765 2.00000 39 -17.9374 2.00000 40 -17.7558 2.00000 41 -17.2833 2.00000 42 -17.1380 2.00000 43 -17.1191 2.00000 44 -16.9786 2.00000 45 -16.9068 2.00000 46 -16.8484 2.00000 47 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146 -8.1408 2.00000 147 -8.1063 2.00000 148 -8.0822 2.00000 149 -8.0124 2.00000 150 -7.9051 2.00000 151 -7.8625 2.00000 152 -7.8442 2.00000 153 -7.7987 2.00000 154 -7.7890 2.00000 155 -7.7135 2.00000 156 -7.6716 2.00000 157 -7.6268 2.00000 158 -7.5739 2.00000 159 -7.5271 2.00000 160 -7.4257 2.00000 161 -7.3907 2.00000 162 -7.3451 2.00000 163 -7.2986 2.00000 164 -7.2166 2.00000 165 -7.1959 2.00000 166 -7.1603 2.00000 167 -7.1404 2.00000 168 -7.1225 2.00000 169 -7.1169 2.00000 170 -7.1003 2.00000 171 -7.0545 2.00000 172 -7.0337 2.00000 173 -7.0227 2.00000 174 -7.0037 2.00000 175 -6.9640 2.00000 176 -6.9369 2.00000 177 -6.9137 2.00000 178 -6.8905 2.00000 179 -6.8559 2.00000 180 -6.8239 2.00000 181 -6.8140 2.00000 182 -6.7959 2.00000 183 -6.7483 2.00000 184 -6.7428 2.00000 185 -6.6916 2.00000 186 -6.6856 2.00000 187 -6.6594 2.00000 188 -6.6372 2.00000 189 -6.5900 2.00000 190 -6.5731 2.00000 191 -6.5254 2.00000 192 -6.4779 2.00000 193 -6.4601 2.00000 194 -6.4393 2.00000 195 -6.3992 2.00000 196 -6.3801 2.00000 197 -6.3782 2.00000 198 -6.3558 2.00000 199 -6.3363 2.00000 200 -6.2941 2.00000 201 -6.2695 2.00000 202 -6.2276 2.00000 203 -6.1968 2.00000 204 -6.1828 2.00000 205 -6.1468 2.00000 206 -6.1274 2.00000 207 -6.1064 2.00000 208 -6.0985 2.00000 209 -6.0526 2.00000 210 -6.0289 2.00000 211 -6.0059 2.00000 212 -5.9943 2.00000 213 -5.9519 2.00000 214 -5.9440 2.00000 215 -5.9200 2.00000 216 -5.9072 2.00000 217 -5.8911 2.00000 218 -5.8696 2.00000 219 -5.8527 2.00000 220 -5.8271 2.00000 221 -5.7997 2.00000 222 -5.7697 2.00000 223 -5.7565 2.00000 224 -5.7129 2.00000 225 -5.6937 2.00000 226 -5.6834 2.00000 227 -5.6394 2.00000 228 -5.6183 2.00000 229 -5.5778 2.00000 230 -5.5520 2.00000 231 -5.5334 2.00000 232 -5.5201 2.00000 233 -5.5173 2.00000 234 -5.4620 2.00000 235 -5.4515 2.00000 236 -5.4007 2.00000 237 -5.3793 2.00000 238 -5.3586 2.00000 239 -5.3308 2.00000 240 -5.3103 2.00000 241 -5.2859 2.00000 242 -5.2576 2.00000 243 -5.2402 2.00000 244 -5.2101 2.00000 245 -5.1907 2.00000 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.7584514 -16.5339050 -19.2227274 2.1995426 -1.4505793 4.4751095 in kB -12.8861487 -10.7831506 -12.5367580 1.4345068 -0.9460448 2.9185955 external PRESSURE = -12.0686858 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 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 13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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energy without entropy= -1428.6631628089 energy(sigma->0) = -1428.63084584 d Force = 0.2431990E-03[-0.761E-04, 0.562E-03] d Energy = 0.2983033E-03-0.551E-04 d Force =-0.1607591E+01[-0.161E+01,-0.161E+01] d Ewald =-0.1607591E+01 0.378E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2167404E-03 (-0.4745400E-02) number of electron 691.9999988 magnetization augmentation part 29.5080746 magnetization free energy = -0.142861490294E+04 energy without entropy= -0.142866339979E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.8589058E-04 (-0.1057230E-03) number of electron 691.9999988 magnetization augmentation part 29.5080393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9269 0.9269 free energy = -0.142861498883E+04 energy without entropy= -0.142866347517E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 3) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.5909555E-05 (-0.2477276E-05) number of electron 691.9999988 magnetization augmentation part 29.5080393 magnetization free energy = -0.142861498292E+04 energy without 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3731.17139 114.04246 -2963.61286 -197.35601 2266.27779 1119.42385 Hartree 6048.54801 9692.92976 6536.84460 -318.22540 1157.87846 204.74912 E(xc) -2772.37118 -2774.45229 -2772.17448 0.97832 5.80404 4.90224 Local -10945.75548-18530.64612-12262.07910 542.20158 -3352.55696 -1244.51623 n-local -1260.15281 -1258.61305 -1257.79041 -8.15486 0.01682 -5.24829 augment 137.07925 139.35689 140.82237 -0.36799 2.26715 0.25844 Kinetic 11608.22630 11705.04240 11662.93660 -16.87073 -81.13829 -75.08852 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.7829182 -16.5255796 -19.2388897 2.2049229 -1.4509856 4.4805984 in kB -12.9021055 -10.7777210 -12.5472988 1.4380158 -0.9463098 2.9221752 external PRESSURE = -12.0757084 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 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 13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.487E+02 -.128E+02 -.769E+02 0.522E+02 0.140E+02 0.792E+02 -.354E+01 -.113E+01 -.225E+01 0.187E-02 0.828E-03 0.419E-03 -.559E+02 0.707E+02 -.960E+02 0.564E+02 -.714E+02 0.966E+02 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12.79907 2.99442 0.002848 -0.003610 -0.008586 11.93908 12.77626 2.56494 0.004448 0.002946 -0.000811 11.61859 12.34686 1.29357 0.002743 0.003288 -0.008323 12.61777 12.31943 5.28820 -0.001485 0.000727 -0.002050 12.67827 13.03059 6.57048 -0.018374 -0.010574 0.002769 0.19783 0.47535 6.50612 0.001085 -0.001978 0.001322 0.67874 0.52776 5.08058 -0.000883 0.001865 -0.001543 0.61915 1.16355 7.64143 0.000622 -0.002656 -0.009734 13.38665 0.96177 8.79033 -0.011212 -0.001911 0.000579 12.22073 0.20136 8.76506 -0.012403 -0.004221 0.003493 11.85352 12.89139 7.67530 -0.004122 0.000800 -0.000745 11.52218 0.31102 10.05829 -0.000466 0.001370 -0.006315 0.04779 1.48975 10.20424 -0.017034 -0.005880 0.006469 11.98490 1.47633 12.21818 -0.007711 0.003132 -0.004578 10.63350 1.48914 12.61215 0.006191 -0.001645 -0.005792 10.26295 1.93543 0.40886 -0.002600 -0.002502 -0.004200 11.23043 2.40225 1.29998 -0.011079 -0.000937 -0.003020 12.57706 2.36667 0.93081 -0.007127 -0.004383 -0.003490 12.95590 1.89573 13.14725 -0.000702 -0.002513 -0.002403 9.82857 3.39262 3.05955 -0.002161 -0.001900 0.002098 8.87666 4.03404 2.25982 -0.001358 0.003683 -0.009588 7.80913 4.71334 2.85380 0.000583 -0.001880 0.002876 7.68240 4.75552 4.24045 -0.010286 0.002099 0.015291 8.62868 4.09594 5.03783 0.002069 -0.002333 -0.004722 9.69036 3.41434 4.45586 0.006843 -0.001352 0.008416 5.44452 5.37609 5.40504 -0.009186 0.004313 0.001556 5.16367 6.51635 6.35266 -0.007678 -0.003300 -0.005002 6.27236 7.37109 6.34748 0.001878 0.005030 0.000331 7.22217 6.88329 5.32403 -0.013643 -0.000857 0.005866 6.41345 8.45228 7.21426 0.000808 0.001549 -0.004656 5.33988 8.65971 8.06858 -0.000793 0.002015 0.003761 4.18660 7.87369 8.02529 -0.005757 -0.006649 0.000504 4.06647 6.76904 7.17783 -0.004286 -0.000325 0.001415 3.18151 8.49682 8.93493 -0.003314 -0.001489 -0.006028 5.13801 9.75964 9.04189 -0.005464 0.004223 0.001705 3.07190 10.78831 10.00849 0.004360 0.002578 0.002876 1.70772 10.93958 9.73685 0.009303 -0.005096 -0.003602 1.03446 12.10609 10.08951 -0.002459 0.006632 0.002669 1.73377 13.18742 10.63345 -0.000589 0.003231 -0.000486 3.06477 12.99450 11.01857 -0.004564 -0.006385 0.000225 3.72708 11.80015 10.73276 -0.004662 0.002116 0.002450 1.50026 3.63650 10.04671 0.015291 -0.007219 -0.011931 0.09786 3.06474 10.20447 0.003772 0.006895 -0.000514 12.63748 3.59345 9.21883 0.020422 0.003385 -0.000297 13.03289 4.30892 8.13989 0.013608 0.003694 -0.001737 0.90417 4.53048 7.85877 -0.013781 -0.005511 -0.005456 1.86273 4.18015 8.74658 0.012729 0.013960 -0.009910 11.14418 5.87645 7.93376 0.004770 -0.011405 0.003279 10.92843 6.99945 7.01658 -0.000137 -0.004977 0.000811 11.57184 6.71523 5.80331 0.000576 0.000384 -0.002983 12.36409 5.47300 5.98984 -0.000813 0.000176 0.004345 11.44101 7.53990 4.68835 -0.003081 0.009194 -0.005092 10.67902 8.68426 4.90400 0.001113 0.002734 -0.006225 10.15452 9.01387 6.15577 0.001215 0.006768 0.000124 10.23737 8.17773 7.25685 -0.001560 0.007353 0.001048 9.37340 10.26010 6.03211 0.001014 0.002536 -0.004526 10.14648 9.66999 3.92605 0.002747 -0.004694 0.005921 8.65695 11.69532 4.14982 0.004603 -0.003387 0.010656 7.86074 11.58074 3.00614 0.003934 -0.000872 0.005998 7.06597 12.65085 2.59401 0.000086 -0.002846 0.000515 7.06951 0.36795 3.33957 0.005312 0.000962 -0.000105 7.91006 0.49578 4.45098 -0.001688 0.000068 -0.000193 8.70416 12.90686 4.85185 -0.000520 0.002343 -0.000586 5.61631 1.72467 1.94615 -0.001058 0.003296 -0.009441 4.42808 2.45255 2.05661 0.007601 0.000567 -0.008747 3.78137 2.86434 0.89413 -0.001575 0.003339 0.001128 4.30001 2.54439 13.10614 0.002759 -0.005556 0.009638 5.48507 1.81327 13.02043 -0.006756 0.002213 -0.003111 6.16304 1.41027 0.69978 -0.007924 0.004550 0.002334 12.13068 6.88237 10.96273 0.001956 -0.003374 0.001773 3.40638 8.49271 1.83634 0.001623 -0.004326 0.004552 6.21385 2.15230 8.84110 0.001996 0.011840 0.009296 8.45507 7.44597 12.35434 -0.007208 -0.002371 -0.003447 13.45350 13.01281 4.39298 0.006652 0.004110 0.020067 12.34611 1.05495 10.90329 0.012783 0.003402 -0.008218 6.75698 5.63148 4.90011 -0.008325 0.007363 0.000200 3.77917 9.66602 9.47329 0.010934 -0.003665 -0.002691 12.11308 5.04254 7.33813 -0.002600 0.001305 -0.000543 9.35299 10.57764 4.66995 0.004785 -0.009439 0.005266 3.80892 11.10427 6.71431 0.005397 0.006057 -0.001169 12.24546 4.86780 12.12466 0.003435 0.000191 -0.001810 12.60804 8.97929 10.07552 -0.005026 -0.001238 -0.005376 3.10457 6.24557 2.44962 -0.003259 0.002496 0.001405 3.33005 10.49101 0.60228 -0.002646 -0.002284 -0.002601 12.31568 11.47006 12.63868 0.001520 -0.000158 0.015218 7.79713 1.05118 10.18533 -0.001860 -0.004691 0.003215 4.81978 3.82973 7.99106 0.008795 -0.001904 -0.004216 9.80909 5.74403 13.27346 -0.003712 0.006524 -0.000950 6.54267 8.42886 11.39032 0.009164 0.004814 -0.004893 10.97801 2.78093 2.61124 0.002943 -0.003829 -0.007205 11.99883 11.29203 5.04526 -0.000041 0.001490 0.001546 1.51012 1.26166 4.57843 0.005891 -0.005763 0.000918 10.41004 13.32240 10.30487 0.001647 -0.000315 -0.002216 2.27041 3.70119 11.01172 -0.010280 -0.008030 -0.013613 1.22924 1.00376 10.84531 0.010518 -0.013459 0.002303 4.74725 4.42684 5.11356 -0.001461 -0.007610 -0.001532 8.22068 7.44279 4.89207 -0.004672 -0.004489 -0.002009 2.04369 8.09378 9.14746 0.005327 -0.000393 -0.001857 5.94872 10.60068 9.38340 -0.006337 0.004159 -0.001535 6.24078 1.43895 3.14719 0.006768 0.004348 0.000104 10.59651 5.67104 9.01566 -0.004996 -0.007397 -0.000081 13.11325 4.91127 5.21020 -0.006413 -0.003109 0.004367 8.81295 10.87519 6.93601 0.001065 -0.007646 0.002527 10.29251 9.69317 2.71878 -0.002663 -0.002211 0.002412 1.35701 9.90956 11.91726 0.002838 0.000724 -0.003271 1.04835 5.26685 0.47800 -0.001811 0.000664 0.002441 5.24571 10.35570 2.40518 0.007436 0.003633 0.004571 5.41659 11.61705 4.53803 0.005294 0.014877 0.005558 2.23587 9.22322 6.19129 -0.007094 0.008047 0.004056 2.07962 7.94930 4.06178 0.004390 0.007783 0.000896 6.52256 11.57192 6.70329 0.007690 -0.005285 -0.003598 7.54605 0.08732 7.71826 0.004189 0.005037 0.001604 3.63621 1.72997 8.50421 0.002853 0.000287 -0.000335 2.60759 13.15865 7.49572 -0.005242 0.000553 -0.001903 5.41461 6.20318 9.68911 -0.001841 0.003685 -0.004380 8.97318 3.29968 11.86060 -0.007909 0.003838 -0.003692 10.33377 7.69344 0.77266 0.005385 0.006418 0.005367 12.08306 9.42685 0.84794 0.005361 0.004153 0.006457 10.21028 11.48424 11.03605 0.004130 0.000343 -0.008756 8.46668 9.74179 10.92564 0.004006 -0.003273 -0.005864 1.23920 11.83738 0.10033 0.019119 -0.003005 -0.003037 1.80798 12.53098 2.41633 0.003446 -0.003483 0.011870 11.14234 13.07150 3.24701 -0.001437 -0.000637 0.002045 10.57887 12.27921 0.97778 -0.008285 0.000094 -0.005633 1.48524 1.82258 7.61078 0.009600 0.005802 0.002673 10.98724 12.22756 7.70591 0.008907 0.005504 -0.004057 9.87031 1.11292 11.93335 -0.004639 0.005851 0.001194 9.21398 1.89351 0.69958 -0.011739 0.004429 0.004541 13.33172 2.68399 1.65146 0.018859 0.005285 0.007165 0.47767 1.85564 12.89970 -0.002648 -0.001037 -0.010207 9.00530 4.07129 1.18157 -0.003776 -0.000042 -0.008153 7.08898 5.24579 2.23086 -0.000578 0.001761 -0.004773 8.53864 4.14107 6.12587 0.004611 0.002959 -0.009334 10.44195 2.91206 5.06706 -0.002283 0.000223 -0.003694 7.28674 9.10431 7.22502 -0.000632 0.001841 0.003421 3.17184 6.15024 7.15666 0.002716 -0.000597 -0.001851 1.13687 10.13681 9.27800 -0.014362 -0.003632 -0.003439 13.50376 12.12508 9.92649 -0.018575 0.007755 -0.000178 3.58977 0.32793 11.53483 0.009497 -0.002088 0.001570 4.76776 11.68691 11.02455 -0.006135 -0.010857 -0.005067 13.30775 3.36696 11.21438 -0.000742 0.001987 0.008385 11.58157 3.42832 9.42657 -0.013934 -0.002746 0.004346 1.17412 5.01130 6.91809 0.005154 -0.004312 0.000620 2.91547 4.39380 8.56420 -0.005329 -0.008068 -0.002333 11.87399 7.29210 3.71849 -0.002630 -0.000752 0.004178 9.78419 8.42058 8.21802 0.000006 -0.001789 0.012152 7.83897 10.64079 2.45515 -0.005473 0.001795 -0.002332 6.41051 12.53403 1.73235 -0.001358 0.003287 -0.001898 7.89514 1.43379 5.00225 0.006338 -0.001078 0.004024 9.33563 13.00303 5.73289 0.000912 -0.004537 0.002061 4.04551 2.70046 3.04772 -0.000793 0.005514 0.000136 2.86359 3.44871 0.97615 -0.003437 0.000712 0.002225 5.90076 1.53891 12.05039 -0.007230 -0.004871 0.005276 7.10119 0.86282 0.61817 -0.002283 -0.002666 -0.000810 11.34883 6.62854 10.35035 -0.005133 -0.002946 0.000428 3.77611 2.86869 12.20855 0.002029 -0.002307 0.008879 ----------------------------------------------------------------------------------- total drift: -0.023475 -0.025868 0.045257 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6149829215 eV energy without entropy= -1428.6634778594 energy(sigma->0) = -1428.63114790 d Force = 0.2767229E-03[ 0.233E-03, 0.320E-03] d Energy = 0.2955598E-03-0.188E-04 d Force =-0.7255344E+00[-0.726E+00,-0.725E+00] d Ewald =-0.7255346E+00 0.207E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000296 1 .order -0.000277 -0.000320 -0.000233 (g-gl).g = 0.147E-02 g.g = 0.169E-02 gl.gl = 0.194E-02 g(Force) = 0.169E-02 g(Stress)= 0.000E+00 ortho =-0.195E-03 gamma = 0.75786 trial = 0.20761 opt step = 0.76714 (harmonic = 0.76714) maximal distance =0.00222734 next E = -1428.615279 (d E = -0.00059) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4256651E-03 (-0.3399704E-01) number of electron 691.9999989 magnetization augmentation part 29.5074077 magnetization free energy = -0.142861456317E+04 energy without entropy= -0.142866303268E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.5850764E-03 (-0.7338157E-03) number of electron 691.9999989 magnetization augmentation part 29.5073514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9451 0.9451 free energy = -0.142861514824E+04 energy without entropy= -0.142866365325E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.4147447E-04 (-0.1950323E-04) number of electron 691.9999989 magnetization augmentation part 29.5075610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4988 0.9695 2.0281 free energy = -0.142861510677E+04 energy without entropy= -0.142866362212E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 4) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.1386201E-05 (-0.9624104E-05) number of electron 691.9999989 magnetization augmentation part 29.5075610 magnetization free energy = -0.142861510538E+04 energy without entropy= -0.142866361966E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1513 2 -55.2426 3 -55.2599 4 -57.1716 5 -55.1051 6 -55.3088 7 -55.3249 8 -55.2095 9 -57.2458 10 -57.2677 11 -55.3588 12 -54.4445 13 -54.3267 14 -55.8772 15 -54.3792 16 -54.4955 17 -55.6871 18 -54.2668 19 -54.3644 20 -55.4123 21 -54.4174 22 -54.2559 23 -57.4296 24 -55.5405 25 -55.5380 26 -57.4774 27 -55.4411 28 -55.5464 29 -55.5128 30 -55.3622 31 -57.4090 32 -57.4532 33 -55.3284 34 -54.1331 35 -54.0857 36 -55.4439 37 -53.8948 38 -54.1569 39 -55.5860 40 -54.1533 41 -54.3227 42 -55.2713 43 -54.2824 44 -54.1386 45 -57.3174 46 -55.3437 47 -55.4258 48 -57.3136 49 -55.2955 50 -55.4979 51 -55.2652 52 -55.2135 53 -56.9571 54 -57.5112 55 -55.3888 56 -54.2162 57 -54.3057 58 -55.7149 59 -54.1911 60 -54.2900 61 -55.9976 62 -54.4039 63 -54.5797 64 -55.4222 65 -54.6837 66 -54.5259 67 -57.2363 68 -55.4063 69 -55.4051 70 -57.2957 71 -55.2441 72 -55.3490 73 -55.3972 74 -55.3291 75 -57.3415 76 -57.1829 77 -55.3265 78 -54.1867 79 -54.2394 80 -55.7647 81 -54.1501 82 -54.2041 83 -56.4606 84 -55.0483 85 -55.0417 86 -56.0560 87 -55.1929 88 -54.6315 89 -57.8791 90 -55.6080 91 -55.6157 92 -57.7309 93 -55.4234 94 -55.4492 95 -55.4312 96 -55.4088 97 -57.3556 98 -57.3004 99 -55.4559 100 -54.5551 101 -54.4424 102 -55.8733 103 -54.3241 104 -54.5325 105 -55.4732 106 -53.8009 107 -53.8620 108 -53.6675 109 -53.9936 110 -54.0597 111 -70.2705 112 -70.6224 113 -70.9174 114 -70.8774 115 -70.7017 116 -70.5788 117 -70.6127 118 -70.7089 119 -71.2003 120 -70.8027 121 -77.2693 122 -75.8443 123 -75.8145 124 -75.9472 125 -76.0050 126 -76.8713 127 -76.0994 128 -76.2009 129 -76.1501 130 -76.1566 131 -77.3144 132 -76.0950 133 -75.9496 134 -75.5392 135 -75.7574 136 -77.1997 137 -75.8662 138 -76.0279 139 -76.0282 140 -75.8885 141 -77.1419 142 -76.6990 143 -76.4518 144 -76.0699 145 -75.9904 146 -37.9642 147 -38.1143 148 -37.6273 149 -37.6385 150 -37.7628 151 -37.7738 152 -37.4843 153 -37.5087 154 -37.7499 155 -37.6560 156 -38.4154 157 -38.2223 158 -37.2959 159 -37.4235 160 -36.9684 161 -37.2955 162 -37.3478 163 -37.4301 164 -37.5809 165 -37.4486 166 -38.2997 167 -38.1264 168 -37.2503 169 -37.7330 170 -37.4197 171 -37.4437 172 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----------------------------------------------------------------------------------- total drift: -0.025842 -0.023075 0.066551 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6151053818 eV energy without entropy= -1428.6636196612 energy(sigma->0) = -1428.63127681 d Force = 0.6168191E-04[-0.506E-03, 0.629E-03] d Energy = 0.1224602E-03-0.608E-04 d Force =-0.1956113E+01[-0.196E+01,-0.196E+01] d Ewald =-0.1956113E+01-0.670E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3643845E-04 (-0.6736746E-02) number of electron 691.9999989 magnetization augmentation part 29.5078782 magnetization free energy = -0.142861507033E+04 energy without entropy= -0.142866359870E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1143297E-03 (-0.1466181E-03) number of electron 691.9999989 magnetization augmentation part 29.5078909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9227 0.9227 free energy = -0.142861518466E+04 energy without entropy= -0.142866369842E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 3) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.9972013E-05 (-0.3732092E-05) number of electron 691.9999989 magnetization augmentation part 29.5078909 magnetization free energy = -0.142861517469E+04 energy without entropy= -0.142866368067E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1516 2 -55.2424 3 -55.2594 4 -57.1722 5 -55.1048 6 -55.3087 7 -55.3250 8 -55.2095 9 -57.2462 10 -57.2675 11 -55.3588 12 -54.4442 13 -54.3264 14 -55.8772 15 -54.3792 16 -54.4954 17 -55.6875 18 -54.2669 19 -54.3644 20 -55.4123 21 -54.4173 22 -54.2564 23 -57.4297 24 -55.5407 25 -55.5383 26 -57.4772 27 -55.4412 28 -55.5464 29 -55.5128 30 -55.3623 31 -57.4092 32 -57.4537 33 -55.3283 34 -54.1328 35 -54.0855 36 -55.4438 37 -53.8948 38 -54.1568 39 -55.5861 40 -54.1535 41 -54.3225 42 -55.2712 43 -54.2820 44 -54.1385 45 -57.3173 46 -55.3442 47 -55.4263 48 -57.3139 49 -55.2955 50 -55.4979 51 -55.2658 52 -55.2137 53 -56.9558 54 -57.5106 55 -55.3883 56 -54.2158 57 -54.3058 58 -55.7150 59 -54.1907 60 -54.2898 61 -55.9977 62 -54.4035 63 -54.5794 64 -55.4221 65 -54.6834 66 -54.5261 67 -57.2362 68 -55.4061 69 -55.4048 70 -57.2961 71 -55.2437 72 -55.3490 73 -55.3976 74 -55.3289 75 -57.3403 76 -57.1836 77 -55.3270 78 -54.1864 79 -54.2401 80 -55.7654 81 -54.1506 82 -54.2045 83 -56.4602 84 -55.0475 85 -55.0413 86 -56.0556 87 -55.1926 88 -54.6314 89 -57.8788 90 -55.6080 91 -55.6157 92 -57.7305 93 -55.4233 94 -55.4494 95 -55.4315 96 -55.4090 97 -57.3555 98 -57.3008 99 -55.4559 100 -54.5547 101 -54.4421 102 -55.8730 103 -54.3239 104 -54.5323 105 -55.4734 106 -53.8009 107 -53.8623 108 -53.6679 109 -53.9940 110 -54.0597 111 -70.2718 112 -70.6226 113 -70.9172 114 -70.8776 115 -70.7014 116 -70.5770 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Kinetic 11608.13711 11705.11535 11662.90574 -16.91214 -81.13726 -75.13442 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8189073 -16.4955102 -19.2714035 2.2242492 -1.4517729 4.4882165 in kB -12.9255770 -10.7581102 -12.5685038 1.4506200 -0.9468232 2.9271436 external PRESSURE = -12.0840637 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 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 13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) 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--------------------------------------------------- free energy TOTEN = -1428.6151746872 eV energy without entropy= -1428.6636806750 energy(sigma->0) = -1428.63134335 d Force = 0.9728194E-04[-0.308E-04, 0.225E-03] d Energy = 0.6930542E-04 0.280E-04 d Force = 0.8718577E+00[ 0.872E+00, 0.872E+00] d Ewald = 0.8718571E+00 0.587E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1762748E-03 (-0.6421014E-02) number of electron 691.9999989 magnetization augmentation part 29.5080134 magnetization free energy = -0.142861536093E+04 energy without entropy= -0.142866390296E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1215998E-03 (-0.1476371E-03) number of electron 691.9999989 magnetization augmentation part 29.5080250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9108 0.9108 free energy = -0.142861548253E+04 energy without entropy= -0.142866403586E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 3) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.9235977E-05 (-0.3331956E-05) number of electron 691.9999989 magnetization augmentation part 29.5080250 magnetization free energy = -0.142861547330E+04 energy without entropy= -0.142866404476E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1514 2 -55.2425 3 -55.2591 4 -57.1718 5 -55.1041 6 -55.3082 7 -55.3245 8 -55.2096 9 -57.2463 10 -57.2675 11 -55.3588 12 -54.4442 13 -54.3265 14 -55.8767 15 -54.3787 16 -54.4950 17 -55.6875 18 -54.2669 19 -54.3643 20 -55.4120 21 -54.4178 22 -54.2563 23 -57.4308 24 -55.5412 25 -55.5387 26 -57.4763 27 -55.4413 28 -55.5465 29 -55.5131 30 -55.3627 31 -57.4090 32 -57.4539 33 -55.3278 34 -54.1329 35 -54.0854 36 -55.4438 37 -53.8948 38 -54.1566 39 -55.5862 40 -54.1536 41 -54.3225 42 -55.2712 43 -54.2822 44 -54.1383 45 -57.3179 46 -55.3441 47 -55.4264 48 -57.3138 49 -55.2958 50 -55.4982 51 -55.2661 52 -55.2139 53 -56.9564 54 -57.5103 55 -55.3882 56 -54.2160 57 -54.3060 58 -55.7148 59 -54.1904 60 -54.2892 61 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along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.123 -4.356 -0.452 -0.031 -0.314 -0.105 -0.003 -0.070 -4.356 2.232 0.286 0.052 0.240 0.067 0.003 0.046 -0.452 0.286 1.884 -0.201 0.248 0.204 -0.039 0.035 -0.031 0.052 -0.201 1.397 0.207 -0.039 0.118 0.027 -0.314 0.240 0.248 0.207 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 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003 -0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3729.06986 114.38255 -2963.90716 -196.76030 2265.84052 1120.13832 Hartree 6050.44736 9693.67152 6536.40077 -317.87338 1157.42688 205.28777 E(xc) -2772.36796 -2774.45245 -2772.17074 0.97923 5.80413 4.90346 Local -10949.70732-18531.80240-12261.33864 541.28975 -3351.64566 -1245.75661 n-local -1260.13030 -1258.60820 -1257.77585 -8.15721 0.01735 -5.24884 augment 137.07580 139.35970 140.82047 -0.36952 2.26614 0.25643 Kinetic 11608.11475 11705.17546 11662.90141 -16.90399 -81.15164 -75.11263 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8231466 -16.4594354 -19.2553639 2.2045880 -1.4422788 4.4679046 in kB -12.9283419 -10.7345828 -12.5580430 1.4377974 -0.9406314 2.9138965 external PRESSURE = -12.0736559 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 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 13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.488E+02 -.128E+02 -.771E+02 0.524E+02 0.140E+02 0.793E+02 -.354E+01 -.113E+01 -.225E+01 0.111E-02 0.323E-03 0.155E-02 -.560E+02 0.707E+02 -.961E+02 0.565E+02 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0.007897 -0.007042 0.007253 7.33256 3.43492 10.41911 0.002660 0.002738 0.004675 6.37328 4.25016 9.81049 -0.000317 -0.001631 -0.003561 5.68085 3.45294 8.77501 0.008862 0.007445 0.010520 6.17499 5.58240 10.16011 0.001814 0.000792 -0.002301 7.05349 6.06392 11.12246 0.000313 -0.001790 -0.002009 8.03101 5.25557 11.70816 0.001546 0.001730 0.002310 8.19580 3.91009 11.40032 -0.001025 -0.006059 0.002237 8.88954 6.10803 12.55786 -0.001161 0.003400 -0.003526 7.25274 7.45725 11.60227 0.001097 0.004655 -0.001106 9.31682 8.56526 12.54645 -0.008558 -0.006701 0.001437 10.31680 8.50411 0.05231 0.011465 0.014058 -0.003574 11.30987 9.47400 0.08328 0.003075 0.000770 0.001400 11.28465 10.52782 12.64413 0.002659 0.002019 0.002144 10.25143 10.63421 11.71373 0.002950 0.004283 -0.009950 9.26879 9.65131 11.65762 0.011364 -0.002152 -0.002301 12.64253 11.96791 0.42308 -0.000392 -0.001066 -0.000861 0.44397 12.09764 0.79793 0.014098 0.000577 -0.000091 0.76474 12.49671 2.10128 0.006786 0.000025 0.002566 13.27345 12.79898 2.99433 0.003840 -0.000478 0.002355 11.93912 12.77644 2.56477 -0.002187 0.006854 0.008167 11.61890 12.34715 1.29326 -0.009157 0.005264 0.001816 12.61770 12.31934 5.28791 -0.005329 0.000691 0.010370 12.67814 13.03014 6.57030 -0.011846 0.001554 0.011684 0.19798 0.47487 6.50629 0.000456 -0.004274 -0.007879 0.67895 0.52720 5.08066 0.002127 0.004470 0.008678 0.61945 1.16323 7.64122 -0.003198 -0.001331 0.005105 13.38633 0.96189 8.79006 -0.009309 -0.003308 -0.000777 12.22021 0.20170 8.76487 -0.006650 -0.002665 -0.004753 11.85331 12.89156 7.67511 -0.004811 -0.004531 -0.003398 11.52182 0.31135 10.05806 0.005112 -0.003887 -0.015536 0.04720 1.48940 10.20424 0.009316 0.005932 -0.001855 11.98471 1.47620 12.21786 -0.007685 0.007190 -0.001049 10.63307 1.48921 12.61179 0.015819 -0.007378 -0.022559 10.26247 1.93550 0.40828 -0.003596 0.000581 0.001620 11.22969 2.40220 1.29957 -0.001007 0.002630 0.006657 12.57653 2.36656 0.93078 0.000484 0.001423 0.007377 12.95555 1.89568 13.14734 -0.000780 -0.007299 -0.012781 9.82790 3.39287 3.05915 -0.001905 0.000561 0.001725 8.87597 4.03446 2.25920 -0.001852 0.001141 0.002713 7.80856 4.71378 2.85392 0.002851 -0.003360 -0.007055 7.68229 4.75566 4.24069 -0.014985 0.009005 0.007076 8.62872 4.09626 5.03792 -0.000049 -0.001316 -0.006117 9.69019 3.41473 4.45563 -0.002328 0.003011 -0.004853 5.44432 5.37619 5.40526 -0.008413 -0.002419 -0.007006 5.16328 6.51633 6.35234 -0.011662 0.001848 0.000593 6.27186 7.37128 6.34726 0.001074 -0.000992 -0.000198 7.22181 6.88344 5.32444 0.000882 -0.000607 -0.009333 6.41307 8.45211 7.21398 -0.009802 0.014860 0.013677 5.33934 8.65947 8.06855 0.004951 -0.002468 -0.005159 4.18619 7.87326 8.02520 -0.006798 0.001202 0.002810 4.06606 6.76887 7.17757 -0.003475 -0.005298 -0.001546 3.18099 8.49668 8.93470 0.010789 -0.003957 -0.008700 5.13712 9.75968 9.04154 0.011605 -0.000649 -0.006598 3.07120 10.78772 10.00827 0.000438 0.006232 0.001391 1.70700 10.93900 9.73633 -0.001252 -0.005881 -0.005887 1.03380 12.10584 10.08945 -0.001469 -0.009654 -0.006125 1.73320 13.18697 10.63338 0.000701 -0.002408 -0.000438 3.06403 12.99390 11.01851 0.009348 -0.003107 0.005128 3.72622 11.79965 10.73255 -0.000853 -0.003351 0.000714 1.50108 3.63549 10.04558 0.014414 -0.001924 -0.013459 0.09857 3.06478 10.20445 -0.001123 -0.000711 -0.015938 12.63833 3.59376 9.21855 0.004434 -0.005785 0.013576 13.03327 4.30906 8.13945 0.003776 0.001373 -0.000067 0.90418 4.53010 7.85784 -0.005621 0.000181 -0.005081 1.86301 4.17972 8.74530 -0.008451 0.002525 0.001886 11.14436 5.87643 7.93407 -0.002634 -0.004050 0.002484 10.92845 6.99946 7.01676 -0.002396 -0.001264 0.005109 11.57163 6.71522 5.80343 -0.000084 0.002201 -0.001910 12.36374 5.47290 5.98999 -0.002948 0.001818 -0.000260 11.44061 7.54010 4.68854 -0.000795 0.003666 -0.001195 10.67900 8.68453 4.90437 0.001719 -0.001293 0.000620 10.15461 9.01408 6.15625 -0.000527 0.007402 0.000750 10.23742 8.17795 7.25718 -0.000778 -0.001021 0.007959 9.37296 10.25996 6.03261 0.002312 -0.000266 -0.001343 10.14618 9.66989 3.92674 0.003987 -0.001989 -0.001715 8.65676 11.69510 4.15040 0.005531 -0.006201 0.007990 7.86081 11.58041 3.00656 -0.000750 0.000001 0.001527 7.06626 12.65076 2.59414 0.004567 -0.003619 0.004678 7.07028 0.36803 3.33962 0.001893 -0.002443 -0.002909 7.91050 0.49583 4.45120 0.001019 -0.000977 0.002206 8.70423 12.90671 4.85226 0.001452 0.001035 0.002874 5.61691 1.72480 1.94622 0.000393 0.001873 -0.004054 4.42891 2.45276 2.05706 -0.001881 0.006117 0.009791 3.78169 2.86446 0.89487 -0.000716 0.002314 0.001209 4.29980 2.54417 13.10677 -0.006690 -0.000005 0.004298 5.48444 1.81287 13.02040 -0.003706 -0.000195 0.001837 6.16268 1.41011 0.69962 0.007735 -0.004309 0.002062 12.13059 6.88181 10.96324 0.002876 -0.003205 0.001227 3.40647 8.49269 1.83686 0.003169 0.003547 0.007335 6.21404 2.15264 8.84184 -0.007191 -0.002479 0.000374 8.45549 7.44647 12.35379 -0.005440 -0.008894 -0.004716 13.45375 13.01273 4.39337 -0.001718 -0.008194 -0.010459 12.34641 1.05524 10.90256 -0.013925 -0.000613 0.020272 6.75678 5.63187 4.89997 -0.014838 -0.000133 0.006805 3.77908 9.66582 9.47298 -0.011063 -0.003291 0.002639 12.11263 5.04241 7.33822 0.009412 -0.003795 -0.002825 9.35255 10.57720 4.67062 -0.000802 0.002170 0.001627 3.80909 11.10534 6.71435 0.002636 -0.002886 -0.008870 12.24532 4.86723 12.12456 0.005989 -0.004457 0.003407 12.60760 8.97814 10.07501 0.000326 -0.001974 0.000338 3.10428 6.24627 2.45102 -0.003669 -0.000641 0.000788 3.33008 10.49111 0.60296 -0.002420 -0.003660 -0.002720 12.31610 11.47035 12.63883 0.001101 -0.001900 0.006273 7.79691 1.05141 10.18625 -0.002064 -0.005280 0.004048 4.82026 3.82962 7.99103 0.005168 -0.000103 -0.006963 9.80941 5.74464 13.27326 -0.002835 0.004364 -0.000239 6.54357 8.42905 11.38845 0.006222 0.008991 -0.005878 10.97743 2.78093 2.61109 -0.002128 -0.004281 -0.016371 11.99816 11.29229 5.04508 0.001485 -0.000120 -0.003349 1.51065 1.26072 4.57857 0.009164 -0.001301 -0.001257 10.40990 13.32224 10.30462 0.002930 0.004379 0.002201 2.27166 3.69957 11.01023 -0.005373 -0.006864 -0.013808 1.22949 1.00304 10.84513 -0.010201 0.002576 -0.000019 4.74712 4.42673 5.11405 0.002188 -0.004555 -0.001037 8.22071 7.44257 4.89259 -0.010049 -0.004265 0.003377 2.04327 8.09385 9.14743 -0.001310 -0.002544 -0.000702 5.94814 10.60081 9.38213 -0.006757 0.008946 0.002773 6.24199 1.43927 3.14720 0.002576 0.007194 -0.007119 10.59680 5.67140 9.01612 -0.004026 -0.009060 -0.001311 13.11277 4.91104 5.21032 -0.006759 -0.002836 0.005348 8.81208 10.87476 6.93648 0.001570 -0.007123 0.002486 10.29221 9.69326 2.71948 -0.002634 -0.002526 -0.000574 1.35747 9.90914 11.91714 0.002035 -0.005056 -0.001977 1.04833 5.26702 0.47918 -0.002068 0.000906 0.001428 5.24589 10.35588 2.40495 0.000467 -0.001494 0.012289 5.41728 11.61769 4.53771 -0.003605 0.004800 0.004059 2.23580 9.22475 6.19164 -0.006878 0.007706 0.002620 2.07906 7.95049 4.06250 0.002473 0.004224 -0.000429 6.52339 11.57225 6.70352 -0.003142 0.004808 0.000440 7.54625 0.08762 7.71928 -0.005598 0.005532 0.000557 3.63569 1.73037 8.50485 0.006802 -0.003929 -0.002947 2.60792 13.15908 7.49568 -0.006684 -0.000761 -0.002745 5.41551 6.20384 9.68835 0.000196 0.001511 -0.002992 8.97273 3.29979 11.86113 -0.002936 0.000738 -0.000530 10.33390 7.69377 0.77309 0.004791 0.009350 0.002629 12.08324 9.42763 0.84826 0.003850 0.003506 0.004896 10.21185 11.48407 11.03510 0.003759 -0.003108 -0.006775 8.46823 9.74116 10.92431 0.005233 -0.002671 -0.004931 1.23985 11.83665 0.10069 0.008975 -0.000345 0.001369 1.80819 12.53008 2.41673 -0.006282 -0.003442 0.008017 11.14194 13.07181 3.24700 0.009997 -0.004768 -0.007792 10.57894 12.27942 0.97789 -0.003847 0.000226 -0.007427 1.48602 1.82193 7.61116 0.004765 0.002613 0.000241 10.98748 12.22724 7.70565 0.005738 0.005857 -0.003008 9.86980 1.11317 11.93274 -0.001201 0.007541 0.004360 9.21354 1.89414 0.69866 -0.016860 0.003108 0.006022 13.33167 2.68432 1.65151 0.004990 -0.000248 -0.002345 0.47745 1.85571 12.89988 -0.005647 -0.001128 -0.009613 9.00453 4.07127 1.18082 -0.005467 0.001741 -0.003990 7.08811 5.24642 2.23113 0.003529 -0.001402 0.000155 8.53863 4.14168 6.12586 0.006019 0.001829 -0.006488 10.44176 2.91236 5.06602 0.007033 -0.005518 0.005272 7.28606 9.10455 7.22545 0.000635 0.000118 0.000587 3.17150 6.15000 7.15637 0.002489 -0.001024 -0.002088 1.13558 10.13645 9.27654 -0.003413 0.009102 0.005832 13.50309 12.12478 9.92580 -0.014915 0.009149 0.001491 3.58966 0.32737 11.53454 0.003875 -0.006732 -0.001614 4.76711 11.68613 11.02355 -0.006548 -0.008873 -0.003150 13.30876 3.36728 11.21423 -0.001161 0.003273 0.011663 11.58212 3.42847 9.42671 -0.001918 0.000437 0.001208 1.17431 5.01110 6.91744 0.004360 -0.002994 -0.003407 2.91510 4.39293 8.56298 0.016993 -0.002928 -0.007952 11.87308 7.29202 3.71868 -0.000739 -0.000779 -0.000215 9.78401 8.42047 8.21855 0.003111 -0.002350 0.006209 7.83898 10.64014 2.45579 -0.005944 0.007396 0.000256 6.41065 12.53415 1.73256 -0.000691 0.002734 -0.002025 7.89549 1.43389 5.00249 0.006863 -0.002877 0.002663 9.33569 13.00251 5.73342 -0.000972 -0.003475 0.000594 4.04656 2.70085 3.04873 0.004842 0.002301 -0.013893 2.86398 3.44882 0.97726 -0.003941 0.001388 0.001905 5.89964 1.53796 12.05041 -0.006855 -0.004849 0.002572 7.10084 0.86224 0.61769 -0.008659 0.001329 -0.000345 11.34883 6.62772 10.35043 0.001583 -0.001023 0.006537 3.77542 2.86842 12.20943 0.002104 -0.002497 0.008887 ----------------------------------------------------------------------------------- total drift: -0.020084 -0.022410 0.045349 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6154732978 eV energy without entropy= -1428.6640447584 energy(sigma->0) = -1428.63166378 d Force = 0.3019063E-03[ 0.223E-03, 0.381E-03] d Energy = 0.2986106E-03 0.330E-05 d Force =-0.1063044E+01[-0.106E+01,-0.106E+01] d Ewald =-0.1063043E+01-0.441E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000299 1 .order -0.000302 -0.000381 -0.000223 (g-gl).g = 0.178E-02 g.g = 0.171E-02 gl.gl = 0.169E-02 g(Force) = 0.171E-02 g(Stress)= 0.000E+00 ortho = 0.124E-03 gamma = 1.05515 trial = 0.20677 opt step = 0.49824 (harmonic = 0.49824) maximal distance =0.00162945 next E = -1428.615634 (d E = -0.00046) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4305186E-04 (-0.1250853E-01) number of electron 691.9999990 magnetization augmentation part 29.5084617 magnetization free energy = -0.142861543948E+04 energy without entropy= -0.142866407207E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2100293E-03 (-0.2667336E-03) number of electron 691.9999990 magnetization augmentation part 29.5084405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0117 1.0117 free energy = -0.142861564951E+04 energy without entropy= -0.142866433176E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1510156E-04 (-0.7396177E-05) number of electron 691.9999990 magnetization augmentation part 29.5085165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5050 0.9966 2.0134 free energy = -0.142861563441E+04 energy without entropy= -0.142866434105E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 4) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.3230380E-06 (-0.2921779E-05) number of electron 691.9999990 magnetization augmentation part 29.5085165 magnetization free energy = -0.142861563409E+04 energy without entropy= -0.142866436726E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1507 2 -55.2434 3 -55.2600 4 -57.1723 5 -55.1053 6 -55.3091 7 -55.3253 8 -55.2101 9 -57.2460 10 -57.2681 11 -55.3580 12 -54.4438 13 -54.3259 14 -55.8759 15 -54.3780 16 -54.4945 17 -55.6867 18 -54.2667 19 -54.3642 20 -55.4118 21 -54.4174 22 -54.2555 23 -57.4308 24 -55.5404 25 -55.5384 26 -57.4750 27 -55.4409 28 -55.5461 29 -55.5128 30 -55.3618 31 -57.4090 32 -57.4537 33 -55.3287 34 -54.1340 35 -54.0862 36 -55.4447 37 -53.8953 38 -54.1575 39 -55.5871 40 -54.1544 41 -54.3234 42 -55.2724 43 -54.2835 44 -54.1395 45 -57.3182 46 -55.3441 47 -55.4268 48 -57.3137 49 -55.2965 50 -55.4987 51 -55.2663 52 -55.2136 53 -56.9574 54 -57.5101 55 -55.3891 56 -54.2168 57 -54.3066 58 -55.7154 59 -54.1919 60 -54.2906 61 -55.9980 62 -54.4048 63 -54.5797 64 -55.4217 65 -54.6833 66 -54.5258 67 -57.2347 68 -55.4049 69 -55.4040 70 -57.2950 71 -55.2422 72 -55.3471 73 -55.3968 74 -55.3278 75 -57.3389 76 -57.1824 77 -55.3249 78 -54.1861 79 -54.2390 80 -55.7639 81 -54.1489 82 -54.2026 83 -56.4586 84 -55.0451 85 -55.0408 86 -56.0547 87 -55.1911 88 -54.6288 89 -57.8791 90 -55.6080 91 -55.6155 92 -57.7305 93 -55.4230 94 -55.4489 95 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0.008819 0.90403 4.52988 7.85722 0.013307 0.002499 0.001580 1.86315 4.17951 8.74459 -0.021531 -0.000622 0.001577 11.14445 5.87636 7.93430 -0.004258 0.000882 -0.004186 10.92843 6.99945 7.01690 -0.003123 0.001010 0.005355 11.57152 6.71521 5.80346 -0.002129 0.005628 -0.000269 12.36359 5.47279 5.99002 -0.017003 0.013016 0.009309 11.44035 7.54030 4.68861 0.002828 -0.005639 0.004316 10.67901 8.68466 4.90456 -0.001662 0.000474 0.006630 10.15465 9.01431 6.15651 0.001563 -0.000215 0.003617 10.23744 8.17807 7.25745 0.000138 -0.004284 0.006704 9.37274 10.25987 6.03284 -0.000649 0.002565 0.008816 10.14604 9.66981 3.92710 0.003575 -0.000696 0.002732 8.65673 11.69491 4.15085 0.000973 -0.004165 -0.000274 7.86083 11.58024 3.00680 0.001728 -0.000945 0.004386 7.06647 12.65067 2.59426 0.003200 -0.002256 0.001885 7.07076 0.36805 3.33962 -0.000561 -0.001148 -0.002531 7.91076 0.49585 4.45134 0.001514 -0.000711 0.002440 8.70426 12.90667 4.85250 0.005011 -0.003411 0.005579 5.61727 1.72490 1.94617 0.000604 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2.45189 -0.004398 0.001090 -0.005107 3.33008 10.49115 0.60334 -0.002607 -0.006324 -0.003336 12.31637 11.47053 12.63900 0.000783 -0.004034 -0.003274 7.79673 1.05159 10.18680 0.008516 -0.023012 0.009234 4.82052 3.82957 7.99089 0.017937 -0.004599 0.006521 9.80954 5.74505 13.27311 0.001796 0.001638 0.003354 6.54420 8.42918 11.38732 -0.002793 0.020026 -0.006551 10.97710 2.78088 2.61082 -0.010091 -0.000002 -0.011756 11.99776 11.29242 5.04496 0.004546 0.000874 -0.005346 1.51106 1.26018 4.57863 0.003343 -0.002711 0.001815 10.40979 13.32214 10.30450 0.012509 0.010093 0.001199 2.27216 3.69856 11.00904 0.025621 -0.001604 0.022998 1.22962 1.00258 10.84502 -0.023317 0.014192 -0.001623 4.74707 4.42665 5.11434 0.000346 -0.007995 -0.003761 8.22050 7.44231 4.89298 0.016355 0.011783 -0.007855 2.04287 8.09382 9.14744 0.020350 0.004278 -0.005713 5.94764 10.60083 9.38135 0.010963 0.028117 0.014364 6.24273 1.43952 3.14717 0.000902 0.005386 -0.012574 10.59694 5.67154 9.01637 -0.005847 -0.011366 0.001905 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11.53437 0.001131 -0.008901 -0.003009 4.76666 11.68559 11.02293 -0.005735 -0.007468 -0.001484 13.30933 3.36749 11.21426 0.000617 0.002529 0.007011 11.58235 3.42855 9.42681 0.011176 0.003031 -0.001660 1.17447 5.01095 6.91704 0.003554 -0.001599 -0.006607 2.91498 4.39238 8.56223 0.027566 0.000579 -0.011555 11.87254 7.29197 3.71881 0.000730 -0.000613 -0.003941 9.78392 8.42039 8.21893 0.004461 -0.002351 0.003173 7.83894 10.63982 2.45615 -0.006179 0.009574 0.001054 6.41071 12.53424 1.73265 0.001700 0.002352 0.000498 7.89575 1.43394 5.00266 0.006824 -0.003836 0.001650 9.33572 13.00218 5.73375 -0.002098 -0.002266 -0.000187 4.04720 2.70109 3.04921 0.006343 0.001421 -0.016885 2.86417 3.44889 0.97792 -0.003813 0.001491 0.001281 5.89894 1.53737 12.05046 -0.005992 -0.004891 -0.001258 7.10057 0.86191 0.61741 -0.009078 0.001930 -0.000128 11.34881 6.62723 10.35050 0.007732 0.000105 0.012057 3.77504 2.86824 12.21003 0.001369 -0.002125 0.007747 ----------------------------------------------------------------------------------- total drift: -0.014876 -0.016140 0.059407 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6156340866 eV energy without entropy= -1428.6643672641 energy(sigma->0) = -1428.63187848 d Force = 0.1413102E-03[-0.315E-04, 0.314E-03] d Energy = 0.1607888E-03-0.195E-04 d Force =-0.1498800E+01[-0.150E+01,-0.150E+01] d Ewald =-0.1498800E+01-0.297E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1828997E-03 (-0.7510644E-02) number of electron 691.9999990 magnetization augmentation part 29.5084718 magnetization free energy = -0.142861581731E+04 energy without entropy= -0.142866460023E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1284843E-03 (-0.1590781E-03) number of electron 691.9999991 magnetization augmentation part 29.5082299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9386 0.9386 free energy = -0.142861594579E+04 energy without entropy= -0.142866471984E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 3) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.8957380E-05 (-0.3770494E-05) number of electron 691.9999991 magnetization augmentation part 29.5082299 magnetization free energy = -0.142861593684E+04 energy without entropy= -0.142866473998E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1513 2 -55.2433 3 -55.2598 4 -57.1719 5 -55.1046 6 -55.3087 7 -55.3250 8 -55.2100 9 -57.2462 10 -57.2679 11 -55.3576 12 -54.4435 13 -54.3258 14 -55.8756 15 -54.3774 16 -54.4939 17 -55.6864 18 -54.2662 19 -54.3636 20 -55.4110 21 -54.4173 22 -54.2552 23 -57.4308 24 -55.5412 25 -55.5390 26 -57.4745 27 -55.4413 28 -55.5464 29 -55.5132 30 -55.3625 31 -57.4091 32 -57.4538 33 -55.3284 34 -54.1342 35 -54.0862 36 -55.4450 37 -53.8955 38 -54.1574 39 -55.5874 40 -54.1546 41 -54.3231 42 -55.2719 43 -54.2833 44 -54.1392 45 -57.3183 46 -55.3448 47 -55.4274 48 -57.3135 49 -55.2970 50 -55.4991 51 -55.2673 52 -55.2145 53 -56.9577 54 -57.5096 55 -55.3891 56 -54.2168 57 -54.3067 58 -55.7156 59 -54.1916 60 -54.2899 61 -55.9979 62 -54.4056 63 -54.5799 64 -55.4216 65 -54.6833 66 -54.5258 67 -57.2355 68 -55.4052 69 -55.4042 70 -57.2952 71 -55.2421 72 -55.3471 73 -55.3973 74 -55.3285 75 -57.3388 76 -57.1812 77 -55.3244 78 -54.1863 79 -54.2392 80 -55.7637 81 -54.1482 82 -54.2014 83 -56.4582 84 -55.0451 85 -55.0409 86 -56.0550 87 -55.1923 88 -54.6301 89 -57.8796 90 -55.6083 91 -55.6158 92 -57.7302 93 -55.4230 94 -55.4492 95 -55.4319 96 -55.4098 97 -57.3554 98 -57.3011 99 -55.4559 100 -54.5552 101 -54.4427 102 -55.8734 103 -54.3246 104 -54.5327 105 -55.4736 106 -53.8018 107 -53.8628 108 -53.6678 109 -53.9945 110 -54.0602 111 -70.2700 112 -70.6235 113 -70.9156 114 -70.8776 115 -70.7019 116 -70.5785 117 -70.6110 118 -70.7069 119 -71.1996 120 -70.8045 121 -77.2658 122 -75.8428 123 -75.8167 124 -75.9474 125 -76.0050 126 -76.8743 127 -76.1045 128 -76.1938 129 -76.1506 130 -76.1580 131 -77.3132 132 -76.0956 133 -75.9477 134 -75.5400 135 -75.7611 136 -77.1970 137 -75.8666 138 -76.0312 139 -76.0225 140 -75.8889 141 -77.1411 142 -76.7007 143 -76.4532 144 -76.0695 145 -75.9913 146 -37.9627 147 -38.1170 148 -37.6268 149 -37.6355 150 -37.7595 151 -37.7712 152 -37.4856 153 -37.5073 154 -37.7521 155 -37.6566 156 -38.4139 157 -38.2271 158 -37.2918 159 -37.4223 160 -36.9718 161 -37.2921 162 -37.3467 163 -37.4311 164 -37.5853 165 -37.4494 166 -38.2961 167 -38.1321 168 -37.2535 169 -37.7316 170 -37.4163 171 -37.4461 172 -37.6375 173 -37.7369 174 -38.0448 175 -37.8799 176 -38.1761 177 -38.2711 178 -37.2796 179 -37.6840 180 -37.3789 181 -37.2119 182 -37.8845 183 -38.1130 184 -38.1929 185 -37.7511 186 -38.3373 187 -38.3712 188 -37.7115 189 -37.7541 190 -37.6078 191 -37.8224 192 -36.8949 193 -37.0516 194 -37.3489 195 -37.5841 196 -39.8419 197 -36.8265 E-fermi : -0.4017 XC(G=0): -7.3470 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9930 2.00000 2 -22.6735 2.00000 3 -22.6609 2.00000 4 -22.6272 2.00000 5 -22.6224 2.00000 6 -22.5788 2.00000 7 -22.5651 2.00000 8 -22.5370 2.00000 9 -22.4706 2.00000 10 -22.4466 2.00000 11 -22.4090 2.00000 12 -22.4015 2.00000 13 -22.3563 2.00000 14 -22.2974 2.00000 15 -22.2240 2.00000 16 -22.1050 2.00000 17 -22.0897 2.00000 18 -21.9803 2.00000 19 -21.9342 2.00000 20 -21.8963 2.00000 21 -21.8866 2.00000 22 -21.8731 2.00000 23 -21.8007 2.00000 24 -21.7396 2.00000 25 -21.4982 2.00000 26 -20.2789 2.00000 27 -19.9539 2.00000 28 -19.8918 2.00000 29 -19.8769 2.00000 30 -19.7761 2.00000 31 -19.7375 2.00000 32 -19.7368 2.00000 33 -19.7033 2.00000 34 -19.6576 2.00000 35 -19.3820 2.00000 36 -18.1652 2.00000 37 -18.1075 2.00000 38 -17.9754 2.00000 39 -17.9367 2.00000 40 -17.7542 2.00000 41 -17.2843 2.00000 42 -17.1364 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10.35603 2.40501 -0.001538 -0.004106 0.013411 5.41790 11.61847 4.53749 -0.010703 -0.003595 0.002689 2.23556 9.22650 6.19205 -0.003696 0.008069 -0.001312 2.07856 7.95181 4.06322 0.002318 0.003216 -0.000126 6.52417 11.57270 6.70377 -0.005801 0.006205 0.000906 7.54631 0.08806 7.72033 -0.009047 0.006448 0.000319 3.63532 1.73068 8.50544 0.006267 -0.002169 -0.001965 2.60810 13.15949 7.49556 -0.008641 -0.002259 -0.003315 5.41642 6.20456 9.68750 0.003099 -0.001362 -0.000980 8.97221 3.29991 11.86165 0.005800 -0.005888 0.004988 10.33415 7.69433 0.77358 0.005153 0.016263 -0.003425 12.08352 9.42851 0.84871 0.000082 0.002743 0.000858 10.21354 11.48383 11.03398 0.003061 -0.002059 -0.008498 8.46993 9.74045 10.92283 0.010240 -0.002113 -0.001278 1.24074 11.83590 0.10109 0.000755 0.001620 0.004122 1.80825 12.52908 2.41733 -0.007858 -0.003089 0.006320 11.14179 13.07201 3.24680 0.009751 -0.003677 -0.005773 10.57892 12.27963 0.97783 -0.001293 0.000794 -0.008594 1.48692 1.82132 7.61155 -0.006103 -0.004894 -0.000827 10.98785 12.22705 7.70532 -0.006372 -0.001071 -0.001759 9.86924 1.11361 11.93222 0.000468 0.005837 0.000397 9.21269 1.89486 0.69787 -0.010707 0.001275 0.003136 13.33174 2.68465 1.65149 -0.007558 -0.005272 -0.009954 0.47707 1.85575 12.89982 -0.004497 -0.002174 -0.010644 9.00362 4.07128 1.17995 -0.006871 0.002937 0.005520 7.08730 5.24703 2.23140 0.006832 -0.004334 0.002656 8.53877 4.14235 6.12569 0.007588 -0.000080 -0.002550 10.44173 2.91254 5.06509 0.008171 -0.005611 0.007668 7.28537 9.10479 7.22590 0.001456 0.000555 -0.000337 3.17121 6.14973 7.15603 -0.002243 -0.004396 -0.002153 1.13417 10.13630 9.27519 0.004389 0.012289 0.010158 13.50203 12.12470 9.92512 0.000709 0.008141 0.004358 3.58964 0.32662 11.53421 0.001789 -0.006639 -0.001235 4.76627 11.68512 11.02244 -0.001656 -0.007391 0.000600 13.30977 3.36767 11.21435 0.004423 0.000520 -0.000533 11.58263 3.42864 9.42688 0.012569 0.003129 -0.001292 1.17462 5.01082 6.91668 0.002696 -0.001612 -0.007509 2.91515 4.39198 8.56155 0.020247 -0.000468 -0.010818 11.87213 7.29193 3.71887 0.001222 -0.000384 -0.004960 9.78390 8.42030 8.21924 0.004972 -0.002113 0.002171 7.83885 10.63966 2.45644 -0.006039 0.008796 0.001034 6.41077 12.53433 1.73272 0.003791 0.001714 0.002508 7.89601 1.43393 5.00281 0.006701 -0.003744 0.001406 9.33573 13.00190 5.73399 -0.001543 -0.001273 0.001321 4.04774 2.70129 3.04942 0.004471 0.003009 -0.010729 2.86427 3.44896 0.97843 -0.003124 0.001362 0.001315 5.89835 1.53688 12.05049 -0.006350 -0.004625 -0.001701 7.10027 0.86169 0.61720 -0.003958 -0.001025 -0.000540 11.34887 6.62686 10.35067 0.007133 0.000097 0.011814 3.77477 2.86808 12.21055 -0.001593 -0.000790 0.003584 ----------------------------------------------------------------------------------- total drift: -0.016037 -0.009544 0.042983 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6159368363 eV energy without entropy= -1428.6647399800 energy(sigma->0) = -1428.63220455 d Force = 0.2870491E-03[ 0.244E-03, 0.330E-03] d Energy = 0.3027497E-03-0.157E-04 d Force =-0.6273867E+00[-0.627E+00,-0.628E+00] d Ewald =-0.6273862E+00-0.425E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000303 1 .order -0.000287 -0.000330 -0.000244 (g-gl).g = 0.189E-02 g.g = 0.178E-02 gl.gl = 0.171E-02 g(Force) = 0.178E-02 g(Stress)= 0.000E+00 ortho =-0.108E-03 gamma = 1.10330 trial = 0.19908 opt step = 0.75994 (harmonic = 0.75994) maximal distance =0.00302765 next E = -1428.616265 (d E = -0.00063) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.7054574E-03 (-0.5915513E-01) number of electron 691.9999992 magnetization augmentation part 29.5080816 magnetization free energy = -0.142861524034E+04 energy without entropy= -0.142866407158E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.9703171E-03 (-0.1224183E-02) number of electron 691.9999993 magnetization augmentation part 29.5075524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9650 0.9650 free energy = -0.142861621065E+04 energy without entropy= -0.142866503941E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 3) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.6897161E-04 (-0.3140106E-04) number of electron 691.9999993 magnetization augmentation part 29.5076556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4842 0.9760 1.9924 free energy = -0.142861614168E+04 energy without entropy= -0.142866501167E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 4) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1356413E-05 (-0.1593270E-04) number of electron 691.9999993 magnetization augmentation part 29.5077691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 2.2788 0.9180 0.9180 free energy = -0.142861614304E+04 energy without entropy= -0.142866494786E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.2894158E-06 (-0.2711743E-05) number of electron 691.9999993 magnetization augmentation part 29.5077691 magnetization free energy = -0.142861614333E+04 energy without entropy= -0.142866502754E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1519 2 -55.2441 3 -55.2613 4 -57.1733 5 -55.1057 6 -55.3094 7 -55.3256 8 -55.2100 9 -57.2462 10 -57.2680 11 -55.3561 12 -54.4418 13 -54.3238 14 -55.8740 15 -54.3759 16 -54.4928 17 -55.6858 18 -54.2656 19 -54.3624 20 -55.4102 21 -54.4165 22 -54.2546 23 -57.4306 24 -55.5420 25 -55.5397 26 -57.4737 27 -55.4421 28 -55.5471 29 -55.5140 30 -55.3626 31 -57.4098 32 -57.4539 33 -55.3298 34 -54.1358 35 -54.0866 36 -55.4462 37 -53.8959 38 -54.1585 39 -55.5884 40 -54.1541 41 -54.3219 42 -55.2710 43 -54.2825 44 -54.1393 45 -57.3181 46 -55.3466 47 -55.4297 48 -57.3136 49 -55.2995 50 -55.5005 51 -55.2689 52 -55.2154 53 -56.9577 54 -57.5098 55 -55.3878 56 -54.2155 57 -54.3066 58 -55.7157 59 -54.1921 60 -54.2897 61 -55.9992 62 -54.4076 63 -54.5810 64 -55.4234 65 -54.6849 66 -54.5277 67 -57.2359 68 -55.4051 69 -55.4050 70 -57.2957 71 -55.2425 72 -55.3472 73 -55.3975 74 -55.3281 75 -57.3368 76 -57.1795 77 -55.3236 78 -54.1859 79 -54.2394 80 -55.7641 81 -54.1483 82 -54.2002 83 -56.4565 84 -55.0470 85 -55.0425 86 -56.0567 87 -55.1928 88 -54.6305 89 -57.8812 90 -55.6099 91 -55.6174 92 -57.7304 93 -55.4242 94 -55.4500 95 -55.4328 96 -55.4108 97 -57.3546 98 -57.3016 99 -55.4556 100 -54.5550 101 -54.4431 102 -55.8735 103 -54.3246 104 -54.5322 105 -55.4731 106 -53.8005 107 -53.8619 108 -53.6663 109 -53.9935 110 -54.0587 111 -70.2712 112 -70.6230 113 -70.9142 114 -70.8808 115 -70.6993 116 -70.5759 117 -70.6140 118 -70.7046 119 -71.2016 120 -70.8046 121 -77.2661 122 -75.8444 123 -75.8154 124 -75.9488 125 -76.0050 126 -76.8762 127 -76.1033 128 -76.1944 129 -76.1502 130 -76.1559 131 -77.3153 132 -76.0964 133 -75.9487 134 -75.5415 135 -75.7558 136 -77.1980 137 -75.8675 138 -76.0293 139 -76.0222 140 -75.8842 141 -77.1412 142 -76.7021 143 -76.4504 144 -76.0700 145 -75.9914 146 -37.9623 147 -38.1177 148 -37.6270 149 -37.6334 150 -37.7587 151 -37.7711 152 -37.4871 153 -37.5069 154 -37.7516 155 -37.6575 156 -38.4147 157 -38.2312 158 -37.2892 159 -37.4224 160 -36.9739 161 -37.2911 162 -37.3465 163 -37.4316 164 -37.5877 165 -37.4492 166 -38.2952 167 -38.1401 168 -37.2545 169 -37.7265 170 -37.4153 171 -37.4455 172 -37.6358 173 -37.7353 174 -38.0468 175 -37.8788 176 -38.1773 177 -38.2741 178 -37.2787 179 -37.6794 180 -37.3817 181 -37.2142 182 -37.8804 183 -38.1133 184 -38.1942 185 -37.7457 186 -38.3392 187 -38.3705 188 -37.7113 189 -37.7525 190 -37.6078 191 -37.8229 192 -36.8992 193 -37.0505 194 -37.3485 195 -37.5879 196 -39.8431 197 -36.8286 E-fermi : -0.4005 XC(G=0): -7.3470 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9921 2.00000 2 -22.6730 2.00000 3 -22.6621 2.00000 4 -22.6268 2.00000 5 -22.6252 2.00000 6 -22.5772 2.00000 7 -22.5641 2.00000 8 -22.5382 2.00000 9 -22.4666 2.00000 10 -22.4469 2.00000 11 -22.4082 2.00000 12 -22.4030 2.00000 13 -22.3541 2.00000 14 -22.3030 2.00000 15 -22.2242 2.00000 16 -22.1031 2.00000 17 -22.0856 2.00000 18 -21.9813 2.00000 19 -21.9353 2.00000 20 -21.8988 2.00000 21 -21.8815 2.00000 22 -21.8727 2.00000 23 -21.8039 2.00000 24 -21.7383 2.00000 25 -21.4860 2.00000 26 -20.2793 2.00000 27 -19.9527 2.00000 28 -19.8934 2.00000 29 -19.8784 2.00000 30 -19.7742 2.00000 31 -19.7371 2.00000 32 -19.7354 2.00000 33 -19.7050 2.00000 34 -19.6558 2.00000 35 -19.3823 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----------------------------------------------------------------------------------------------- 0.864E+01 0.487E+01 0.605E+02 -.220E-12 0.409E-12 0.125E-11 -.867E+01 -.487E+01 -.604E+02 0.839E-02 -.282E-01 -.573E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.67097 5.98738 11.87967 0.010728 0.007492 0.000540 0.30203 6.68460 12.47538 -0.007402 -0.001025 -0.003762 0.39091 7.95766 11.89342 0.002810 0.001036 0.006163 12.84771 8.07273 10.86345 -0.002321 0.009105 -0.013122 1.31638 8.90055 12.32613 0.005602 0.005145 0.002892 2.13006 8.48613 13.37436 -0.006245 -0.003828 -0.005180 2.05444 7.20406 0.46683 0.007898 0.000391 0.008325 1.14426 6.25205 0.02386 -0.006896 -0.001802 -0.002517 2.90526 7.17506 1.68447 -0.007877 0.011185 -0.007435 3.02463 9.31734 0.74440 -0.006204 -0.004451 -0.002715 3.67111 9.07083 3.11020 0.020673 0.023142 0.013719 4.61106 10.09043 3.24784 -0.003390 0.006126 0.014645 4.70245 10.80447 4.44434 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6161433276 eV energy without entropy= -1428.6650275417 energy(sigma->0) = -1428.63243807 d Force = 0.1854892E-03[-0.316E-03, 0.687E-03] d Energy = 0.2064913E-03-0.210E-04 d Force =-0.1766078E+01[-0.176E+01,-0.177E+01] d Ewald =-0.1766078E+01 0.408E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4765581E-04 (-0.5876691E-02) number of electron 691.9999992 magnetization augmentation part 29.5078391 magnetization free energy = -0.142861609538E+04 energy without entropy= -0.142866494664E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 2) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.9311353E-04 (-0.1216056E-03) number of electron 691.9999992 magnetization augmentation part 29.5080064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9359 0.9359 free energy = -0.142861618850E+04 energy without entropy= -0.142866506769E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 3) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.8277188E-05 (-0.3074072E-05) number of electron 691.9999992 magnetization augmentation part 29.5080064 magnetization free energy = -0.142861618022E+04 energy without entropy= -0.142866504187E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1518 2 -55.2440 3 -55.2611 4 -57.1732 5 -55.1056 6 -55.3094 7 -55.3256 8 -55.2101 9 -57.2462 10 -57.2680 11 -55.3562 12 -54.4420 13 -54.3239 14 -55.8740 15 -54.3762 16 -54.4929 17 -55.6855 18 -54.2654 19 -54.3625 20 -55.4103 21 -54.4164 22 -54.2545 23 -57.4305 24 -55.5416 25 -55.5392 26 -57.4738 27 -55.4417 28 -55.5469 29 -55.5138 30 -55.3625 31 -57.4097 32 -57.4540 33 -55.3296 34 -54.1354 35 -54.0867 36 -55.4461 37 -53.8960 38 -54.1583 39 -55.5882 40 -54.1542 41 -54.3222 42 -55.2716 43 -54.2827 44 -54.1393 45 -57.3183 46 -55.3462 47 -55.4292 48 -57.3139 49 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.122 -4.356 -0.452 -0.032 -0.315 -0.105 -0.003 -0.070 -4.356 2.231 0.286 0.052 0.241 0.067 0.003 0.046 -0.452 0.286 1.885 -0.201 0.247 0.204 -0.039 0.035 -0.032 0.052 -0.201 1.397 0.207 -0.039 0.118 0.027 -0.315 0.241 0.247 0.207 1.529 0.035 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9775143 -16.3852276 -19.2939754 2.1932734 -1.4045305 4.3700801 in kB -13.0290181 -10.6861857 -12.5832248 1.4304182 -0.9160125 2.8500970 external PRESSURE = -12.0994762 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 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 13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.009983 0.002038 -0.006255 10.63302 1.48900 12.60999 -0.026152 0.015758 0.038461 10.26143 1.93561 0.40718 -0.000381 -0.005051 -0.018705 11.22832 2.40222 1.29918 0.012209 -0.005734 -0.016190 12.57570 2.36641 0.93105 0.009504 -0.006269 -0.020290 12.95477 1.89523 13.14692 -0.002953 0.010960 0.023865 9.82654 3.39341 3.05846 0.006667 0.000115 -0.018223 8.87465 4.03528 2.25823 0.003422 -0.005308 0.002838 7.80764 4.71442 2.85386 -0.007718 0.004132 0.010374 7.68133 4.75638 4.24136 0.004974 -0.004726 -0.028993 8.62870 4.09682 5.03777 -0.019944 0.013807 -0.010189 9.68976 3.41558 4.45481 0.004334 -0.005202 -0.002693 5.44351 5.37628 5.40528 -0.008386 0.003003 -0.002876 5.16205 6.51645 6.35179 0.008561 0.009228 -0.000965 6.27094 7.37155 6.34688 -0.011758 0.009891 0.018621 7.22095 6.88355 5.32478 0.003608 0.006863 -0.008751 6.41188 8.45260 7.21420 0.007785 -0.012235 -0.017291 5.33851 8.65887 8.06827 -0.021237 0.003934 0.011958 4.18517 7.87257 8.02514 0.006068 -0.006104 -0.014438 4.06510 6.76829 7.17704 -0.001586 0.012653 0.010864 3.18038 8.49611 8.93390 -0.001543 0.003703 0.010970 5.13599 9.75948 9.04040 0.022813 0.022926 0.010157 3.06982 10.78690 10.00787 -0.015394 -0.008417 -0.013050 1.70556 10.93768 9.73508 -0.007595 0.012208 0.001324 1.03247 12.10473 10.08897 -0.011538 -0.003811 -0.010805 1.73223 13.18592 10.63324 0.004720 -0.016544 -0.001106 3.06320 12.99268 11.01867 -0.005536 -0.000984 -0.003193 3.72464 11.79850 10.73220 0.001088 -0.008671 -0.002590 1.50305 3.63355 10.04243 -0.011450 -0.000550 0.028412 0.09987 3.06480 10.20362 -0.000247 -0.005558 0.012816 12.63996 3.59402 9.21875 -0.026601 0.006174 -0.010332 13.03403 4.30934 8.13873 -0.018128 -0.018142 0.019708 0.90406 4.52944 7.85589 0.005644 0.008806 -0.002937 1.86288 4.17905 8.74308 0.033248 -0.000954 -0.010933 11.14454 5.87623 7.93471 -0.008173 -0.000063 0.000518 10.92832 6.99946 7.01738 -0.000849 0.003797 0.000912 11.57121 6.71535 5.80354 -0.007351 0.004834 0.015207 12.36279 5.47293 5.99034 0.011842 -0.011479 -0.016262 11.43985 7.54058 4.68888 0.006433 -0.012998 0.004789 10.67899 8.68497 4.90516 -0.004300 0.000661 0.013922 10.15479 9.01479 6.15719 0.005064 -0.016082 0.014211 10.23748 8.17824 7.25823 0.001498 -0.003430 -0.001022 9.37224 10.25972 6.03359 0.005759 -0.005697 0.000584 10.14583 9.66961 3.92797 -0.001177 0.008625 -0.009988 8.65668 11.69438 4.15184 -0.011078 0.010611 -0.012505 7.86093 11.57982 3.00745 0.003965 0.000270 0.010454 7.06703 12.65040 2.59459 -0.003576 0.004633 -0.004645 7.07180 0.36806 3.33955 -0.002602 0.006388 0.003040 7.91139 0.49587 4.45173 0.002011 -0.005171 -0.001534 8.70447 12.90647 4.85318 0.001268 -0.010750 -0.000372 5.61808 1.72515 1.94623 -0.003978 0.004901 0.004167 4.43026 2.45352 2.05842 0.008190 -0.001839 -0.016156 3.78224 2.86479 0.89642 -0.005295 0.003114 0.011540 4.29901 2.54382 13.10813 -0.000267 -0.002294 0.008536 5.48317 1.81209 13.02052 0.002174 -0.004500 0.013369 6.16249 1.40956 0.69932 -0.009001 0.004630 -0.001270 12.13055 6.88059 10.96420 -0.000244 -0.002088 -0.002965 3.40680 8.49288 1.83819 -0.006000 -0.002982 -0.011841 6.21403 2.15305 8.84324 0.005465 -0.001367 0.013922 8.45602 7.44698 12.35251 0.010116 0.005974 0.001191 13.45406 13.01209 4.39335 -0.006090 -0.005715 0.007344 12.34607 1.05567 10.90236 -0.014487 -0.013161 -0.014346 6.75562 5.63253 4.90008 -0.003774 -0.016025 -0.000991 3.77824 9.66529 9.47256 -0.004424 -0.005005 -0.004919 12.11236 5.04192 7.33826 -0.001136 0.008862 0.003487 9.35168 10.57657 4.67191 0.003780 0.002952 -0.001260 3.80957 11.10715 6.71390 0.004450 0.002862 0.000051 12.24540 4.86598 12.12459 0.007085 -0.007542 0.007671 12.60680 8.97597 10.07405 0.007319 -0.011361 0.013591 3.10355 6.24752 2.45366 -0.002360 -0.014857 0.005962 3.33001 10.49105 0.60407 -0.000440 -0.001263 -0.004283 12.31699 11.47080 12.63929 0.003135 -0.002201 -0.015162 7.79655 1.05134 10.18826 -0.003950 0.003000 0.004674 4.82161 3.82933 7.99077 0.005743 0.007247 -0.001495 9.80988 5.74600 13.27289 -0.005500 0.005339 -0.004050 6.54549 8.43002 11.38463 0.018207 -0.005971 -0.003406 10.97609 2.78076 2.60991 -0.022304 0.009579 0.008955 11.99701 11.29273 5.04455 -0.001499 -0.005748 -0.002487 1.51204 1.25890 4.57882 0.003541 0.000150 0.008143 10.40989 13.32223 10.30427 -0.006904 0.000438 -0.000806 2.27399 3.69627 11.00705 0.003738 -0.006360 -0.026641 1.22924 1.00197 10.84475 -0.023827 0.011442 -0.003503 4.74697 4.42624 5.11486 -0.004503 -0.013126 -0.006562 8.22048 7.44209 4.89362 -0.006979 -0.002206 0.002099 2.04257 8.09388 9.14730 -0.005831 -0.009655 -0.004718 5.94686 10.60166 9.38004 -0.023252 -0.011324 -0.004440 6.24438 1.44023 3.14676 0.008780 -0.002694 -0.008935 10.59708 5.67153 9.01697 -0.000294 -0.011233 -0.006490 13.11164 4.91039 5.21072 -0.012836 0.004761 0.006996 8.81060 10.87362 6.93748 -0.002695 0.001420 0.010453 10.29152 9.69329 2.72071 -0.001129 -0.003465 -0.003307 1.35842 9.90802 11.91681 0.000921 -0.010137 -0.001545 1.04818 5.26735 0.48145 -0.001461 -0.003435 0.003153 5.24622 10.35611 2.40522 0.001344 -0.003868 0.008626 5.41831 11.61908 4.53733 -0.010832 -0.004057 0.002372 2.23532 9.22803 6.19238 -0.002452 0.008302 -0.001957 2.07817 7.95295 4.06381 0.001480 0.001962 0.000241 6.52473 11.57316 6.70399 -0.003626 0.003126 -0.000551 7.54624 0.08848 7.72120 -0.004459 0.007497 0.000837 3.63508 1.73091 8.50590 0.005495 0.000101 -0.000481 2.60816 13.15981 7.49543 -0.009509 -0.002601 -0.003326 5.41720 6.20515 9.68679 0.004318 -0.002859 0.000029 8.97180 3.29998 11.86211 0.012702 -0.011300 0.009301 10.33440 7.69495 0.77397 0.005235 0.021332 -0.008073 12.08375 9.42927 0.84909 -0.000521 0.001989 0.000244 10.21498 11.48360 11.03296 0.002374 0.000381 -0.010761 8.47144 9.73984 10.92158 0.012358 -0.001296 0.000127 1.24149 11.83530 0.10148 -0.000090 0.001711 0.001892 1.80818 12.52822 2.41789 -0.001477 -0.002348 0.007260 11.14179 13.07213 3.24654 0.004431 -0.000552 0.000717 10.57888 12.27981 0.97768 0.000001 0.001699 -0.008455 1.48766 1.82081 7.61186 -0.015675 -0.011437 -0.001235 10.98817 12.22693 7.70501 -0.020460 -0.010080 -0.000577 9.86879 1.11405 11.93182 -0.000285 0.002984 -0.005666 9.21180 1.89548 0.69728 0.001229 -0.000217 -0.001667 13.33173 2.68488 1.65138 -0.012465 -0.007543 -0.012384 0.47672 1.85576 12.89967 -0.005521 -0.002894 -0.010651 9.00279 4.07132 1.17923 -0.007801 0.003605 0.015604 7.08669 5.24750 2.23165 0.007849 -0.005446 0.002540 8.53896 4.14291 6.12550 0.008269 -0.001393 0.001519 10.44181 2.91261 5.06441 0.002569 -0.001162 0.003832 7.28482 9.10499 7.22626 0.001626 0.001459 -0.000334 3.17098 6.14947 7.15572 -0.008627 -0.008548 -0.002134 1.13303 10.13633 9.27416 0.007093 0.008818 0.010161 13.50110 12.12473 9.92459 0.012405 0.006283 0.006084 3.58963 0.32591 11.53390 0.002946 -0.002366 0.001640 4.76552 11.68420 11.02151 0.005842 -0.006974 0.004208 13.31061 3.36803 11.21452 0.012124 -0.003902 -0.016941 11.58318 3.42881 9.42700 0.016000 0.003677 -0.001169 1.17491 5.01058 6.91598 0.001090 -0.000523 -0.010173 2.91549 4.39119 8.56024 0.006029 -0.001705 -0.009055 11.87136 7.29184 3.71898 0.002159 0.000288 -0.006699 9.78385 8.42014 8.21985 0.005670 -0.001467 0.000401 7.83868 10.63937 2.45700 -0.005738 0.007564 0.000647 6.41090 12.53451 1.73286 0.008201 0.000701 0.006884 7.89652 1.43392 5.00308 0.006301 -0.003206 0.000804 9.33574 13.00137 5.73445 0.000175 0.000863 0.004572 4.04879 2.70168 3.04981 -0.000107 0.006344 0.002428 2.86448 3.44910 0.97942 -0.002252 0.001266 0.001089 5.89721 1.53593 12.05054 -0.006503 -0.003535 -0.002924 7.09971 0.86124 0.61678 0.007254 -0.006968 -0.001661 11.34898 6.62615 10.35100 0.006013 0.000254 0.010976 3.77424 2.86778 12.21155 -0.007394 0.002485 -0.005599 ----------------------------------------------------------------------------------- total drift: -0.020144 -0.020934 0.053276 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6161802187 eV energy without entropy= -1428.6650418717 energy(sigma->0) = -1428.63246744 d Force = 0.4612045E-04[-0.725E-05, 0.995E-04] d Energy = 0.3689112E-04 0.923E-05 d Force = 0.5560856E+00[ 0.556E+00, 0.556E+00] d Ewald = 0.5560854E+00 0.259E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1664702E-03 (-0.1015866E-01) number of electron 691.9999992 magnetization augmentation part 29.5084808 magnetization free energy = -0.142861635497E+04 energy without entropy= -0.142866522833E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 2) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1812409E-03 (-0.2218948E-03) number of electron 691.9999992 magnetization augmentation part 29.5082554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9110 0.9110 free energy = -0.142861653621E+04 energy without entropy= -0.142866534376E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 3) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) : 0.1293034E-04 (-0.4871543E-05) number of electron 691.9999992 magnetization augmentation part 29.5082937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4579 0.9777 1.9381 free energy = -0.142861652328E+04 energy without entropy= -0.142866535369E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.1208929E-05 (-0.2488915E-05) number of electron 691.9999992 magnetization augmentation part 29.5082937 magnetization free energy = -0.142861652207E+04 energy without entropy= -0.142866528844E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1520 2 -55.2441 3 -55.2613 4 -57.1732 5 -55.1055 6 -55.3094 7 -55.3257 8 -55.2102 9 -57.2464 10 -57.2681 11 -55.3567 12 -54.4423 13 -54.3240 14 -55.8744 15 -54.3763 16 -54.4933 17 -55.6855 18 -54.2653 19 -54.3621 20 -55.4098 21 -54.4163 22 -54.2546 23 -57.4305 24 -55.5414 25 -55.5388 26 -57.4735 27 -55.4414 28 -55.5465 29 -55.5134 30 -55.3623 31 -57.4090 32 -57.4538 33 -55.3294 34 -54.1352 35 -54.0866 36 -55.4459 37 -53.8958 38 -54.1581 39 -55.5888 40 -54.1546 41 -54.3221 42 -55.2715 43 -54.2826 44 -54.1398 45 -57.3183 46 -55.3464 47 -55.4292 48 -57.3141 49 -55.2986 50 -55.4999 51 -55.2686 52 -55.2154 53 -56.9573 54 -57.5097 55 -55.3887 56 -54.2157 57 -54.3067 58 -55.7166 59 -54.1922 60 -54.2898 61 -55.9989 62 -54.4069 63 -54.5803 64 -55.4226 65 -54.6845 66 -54.5274 67 -57.2357 68 -55.4050 69 -55.4042 70 -57.2957 71 -55.2421 72 -55.3469 73 -55.3969 74 -55.3279 75 -57.3364 76 -57.1801 77 -55.3239 78 -54.1860 79 -54.2398 80 -55.7645 81 -54.1490 82 -54.2008 83 -56.4573 84 -55.0467 85 -55.0415 86 -56.0560 87 -55.1930 88 -54.6305 89 -57.8806 90 -55.6094 91 -55.6169 92 -57.7302 93 -55.4240 94 -55.4498 95 -55.4323 96 -55.4104 97 -57.3549 98 -57.3015 99 -55.4545 100 -54.5546 101 -54.4423 102 -55.8727 103 -54.3240 104 -54.5320 105 -55.4719 106 -53.7997 107 -53.8615 108 -53.6654 109 -53.9931 110 -54.0580 111 -70.2710 112 -70.6237 113 -70.9141 114 -70.8791 115 -70.7000 116 -70.5769 117 -70.6131 118 -70.7039 119 -71.2001 120 -70.8042 121 -77.2665 122 -75.8434 123 -75.8169 124 -75.9473 125 -76.0052 126 -76.8756 127 -76.1034 128 -76.1947 129 -76.1504 130 -76.1574 131 -77.3166 132 -76.0961 133 -75.9494 134 -75.5401 135 -75.7577 136 -77.1982 137 -75.8663 138 -76.0307 139 -76.0214 140 -75.8879 141 -77.1393 142 -76.7015 143 -76.4524 144 -76.0691 145 -75.9923 146 -37.9632 147 -38.1176 148 -37.6272 149 -37.6348 150 -37.7596 151 -37.7715 152 -37.4855 153 -37.5074 154 -37.7510 155 -37.6559 156 -38.4145 157 -38.2292 158 -37.2912 159 -37.4232 160 -36.9726 161 -37.2927 162 -37.3468 163 -37.4317 164 -37.5866 165 -37.4489 166 -38.2955 167 -38.1386 168 -37.2534 169 -37.7262 170 -37.4163 171 -37.4447 172 -37.6364 173 -37.7362 174 -38.0461 175 -37.8784 176 -38.1769 177 -38.2728 178 -37.2796 179 -37.6819 180 -37.3818 181 -37.2144 182 -37.8816 183 -38.1160 184 -38.1943 185 -37.7475 186 -38.3390 187 -38.3706 188 -37.7115 189 -37.7532 190 -37.6072 191 -37.8229 192 -36.8975 193 -37.0510 194 -37.3475 195 -37.5864 196 -39.8444 197 -36.8273 E-fermi : -0.4003 XC(G=0): -7.3469 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9929 2.00000 2 -22.6732 2.00000 3 -22.6625 2.00000 4 -22.6274 2.00000 5 -22.6263 2.00000 6 -22.5789 2.00000 7 -22.5635 2.00000 8 -22.5377 2.00000 9 -22.4698 2.00000 10 -22.4469 2.00000 11 -22.4082 2.00000 12 -22.4021 2.00000 13 -22.3558 2.00000 14 -22.3008 2.00000 15 -22.2247 2.00000 16 -22.1041 2.00000 17 -22.0886 2.00000 18 -21.9810 2.00000 19 -21.9356 2.00000 20 -21.8970 2.00000 21 -21.8855 2.00000 22 -21.8720 2.00000 23 -21.8028 2.00000 24 -21.7395 2.00000 25 -21.4900 2.00000 26 -20.2787 2.00000 27 -19.9531 2.00000 28 -19.8928 2.00000 29 -19.8779 2.00000 30 -19.7744 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-0.000146 -0.001073 -0.005014 12.31725 11.47088 12.63926 0.004870 0.001636 -0.010511 7.79645 1.05128 10.18884 -0.003492 0.002014 0.003653 4.82207 3.82931 7.99072 0.001446 0.009890 -0.003820 9.80996 5.74640 13.27278 -0.000153 0.000973 0.000239 6.54614 8.43028 11.38360 0.010136 0.002830 -0.002568 10.97552 2.78080 2.60964 -0.011561 0.005057 0.005443 11.99672 11.29280 5.04437 -0.000745 -0.004172 0.000643 1.51244 1.25843 4.57896 0.004169 0.002371 0.006720 10.40986 13.32226 10.30418 -0.008864 -0.000794 -0.001251 2.27471 3.69536 11.00608 0.003329 -0.004367 -0.023389 1.22888 1.00184 10.84462 -0.014398 0.003455 -0.000974 4.74689 4.42597 5.11500 -0.002566 -0.006320 -0.005016 8.22041 7.44198 4.89388 -0.007443 -0.002536 0.000693 2.04240 8.09382 9.14721 -0.009486 -0.011700 -0.004182 5.94635 10.60187 9.37951 -0.008552 -0.000201 0.001297 6.24508 1.44047 3.14652 0.007312 -0.001739 -0.004848 10.59713 5.67142 9.01713 -0.001392 -0.010997 -0.006082 13.11126 4.91023 5.21085 -0.004778 0.000398 -0.003219 8.81021 10.87332 6.93783 0.000223 0.000470 0.005976 10.29133 9.69326 2.72096 -0.000127 -0.003586 -0.006383 1.35867 9.90761 11.91671 0.001179 -0.007529 -0.002482 1.04812 5.26741 0.48206 -0.001325 -0.003348 0.002957 5.24630 10.35612 2.40542 0.002660 -0.003368 0.006665 5.41845 11.61939 4.53726 -0.008224 -0.001514 0.002487 2.23516 9.22897 6.19255 -0.002838 0.008307 -0.000185 2.07796 7.95361 4.06415 0.000344 0.000444 -0.000190 6.52502 11.57345 6.70411 -0.004576 0.004897 0.000203 7.54617 0.08879 7.72169 -0.000593 0.007527 0.001034 3.63499 1.73104 8.50616 0.006574 -0.000392 -0.000546 2.60811 13.15996 7.49532 -0.004658 -0.001655 -0.003001 5.41768 6.20546 9.68638 0.004209 -0.003472 -0.000201 8.97168 3.29992 11.86246 0.010569 -0.009171 0.008544 10.33460 7.69549 0.77411 0.004382 0.016452 -0.004945 12.08388 9.42972 0.84931 0.000534 0.001587 0.001147 10.21581 11.48348 11.03229 0.002736 -0.002206 -0.008709 8.47241 9.73948 10.92088 0.009831 -0.000877 -0.002470 1.24191 11.83497 0.10171 -0.000923 0.001893 0.001483 1.80813 12.52771 2.41827 0.001105 -0.001951 0.007598 11.14183 13.07219 3.24640 0.004547 0.000079 0.001702 10.57886 12.27993 0.97752 0.003069 0.002449 -0.006934 1.48793 1.82041 7.61203 -0.017375 -0.012451 -0.001511 10.98816 12.22677 7.70483 -0.021320 -0.009770 -0.000049 9.86853 1.11433 11.93154 0.000948 0.002786 -0.005294 9.21131 1.89583 0.69692 0.008332 -0.000840 -0.004138 13.33162 2.68494 1.65121 -0.012307 -0.007786 -0.011593 0.47647 1.85575 12.89949 -0.006671 -0.002744 -0.008832 9.00226 4.07137 1.17897 -0.007911 0.004034 0.016937 7.08642 5.24771 2.23182 0.006278 -0.004684 0.001128 8.53914 4.14321 6.12541 0.007004 -0.001233 0.000923 10.44188 2.91264 5.06406 -0.000451 0.001143 0.001952 7.28452 9.10511 7.22647 0.001376 0.000914 -0.001163 3.17077 6.14925 7.15552 -0.007484 -0.006835 -0.001420 1.13245 10.13642 9.27368 0.006743 0.005230 0.008992 13.50069 12.12480 9.92435 0.011176 0.005045 0.005565 3.58966 0.32549 11.53374 0.002533 -0.000644 0.002684 4.76515 11.68362 11.02102 0.008238 -0.006725 0.005950 13.31119 3.36819 11.21447 0.012895 -0.004639 -0.018067 11.58363 3.42893 9.42706 0.006318 0.002432 0.001114 1.17508 5.01044 6.91549 -0.000952 -0.000288 -0.010679 2.91573 4.39073 8.55942 0.005266 -0.001608 -0.008734 11.87094 7.29179 3.71899 0.002400 0.000207 -0.005861 9.78387 8.42003 8.22020 0.006034 -0.001309 -0.000792 7.83853 10.63927 2.45732 -0.005111 0.006173 0.000871 6.41104 12.53462 1.73301 0.007582 -0.000455 0.005292 7.89686 1.43389 5.00325 0.006207 -0.003665 0.000241 9.33575 13.00108 5.73475 0.000162 0.001000 0.004676 4.04938 2.70195 3.05006 0.000005 0.006561 0.003889 2.86457 3.44918 0.97999 -0.002398 0.001646 0.001934 5.89651 1.53536 12.05054 -0.007463 -0.002455 -0.000429 7.09946 0.86093 0.61653 0.008157 -0.007307 -0.001746 11.34910 6.62574 10.35129 0.001698 -0.000922 0.007755 3.77387 2.86763 12.21207 -0.008181 0.002438 -0.006468 ----------------------------------------------------------------------------------- total drift: -0.015360 -0.013062 0.051218 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6165220678 eV energy without entropy= -1428.6652884418 energy(sigma->0) = -1428.63277753 d Force = 0.3273551E-03[ 0.249E-03, 0.406E-03] d Energy = 0.3418491E-03-0.145E-04 d Force =-0.1123580E+01[-0.112E+01,-0.112E+01] d Ewald =-0.1123579E+01-0.378E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000342 1 .order -0.000327 -0.000406 -0.000249 (g-gl).g = 0.207E-02 g.g = 0.213E-02 gl.gl = 0.178E-02 g(Force) = 0.213E-02 g(Stress)= 0.000E+00 ortho = 0.410E-04 gamma = 1.16496 trial = 0.18628 opt step = 0.48041 (harmonic = 0.48041) maximal distance =0.00248615 next E = -1428.616704 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1204525E-03 (-0.2514025E-01) number of electron 691.9999993 magnetization augmentation part 29.5092323 magnetization free energy = -0.142861640282E+04 energy without entropy= -0.142866515884E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 2) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.4279397E-03 (-0.5328426E-03) number of electron 691.9999993 magnetization augmentation part 29.5088662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9670 0.9670 free energy = -0.142861683076E+04 energy without entropy= -0.142866550958E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 3) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.2783086E-04 (-0.1274576E-04) number of electron 691.9999993 magnetization augmentation part 29.5089101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 0.9813 1.9948 free energy = -0.142861680293E+04 energy without entropy= -0.142866549402E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 4) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.8586940E-06 (-0.6317895E-05) number of electron 691.9999993 magnetization augmentation part 29.5089101 magnetization free energy = -0.142861680379E+04 energy without entropy= -0.142866538810E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1523 2 -55.2445 3 -55.2619 4 -57.1738 5 -55.1059 6 -55.3098 7 -55.3262 8 -55.2106 9 -57.2467 10 -57.2687 11 -55.3577 12 -54.4429 13 -54.3244 14 -55.8751 15 -54.3770 16 -54.4943 17 -55.6857 18 -54.2654 19 -54.3617 20 -55.4096 21 -54.4163 22 -54.2549 23 -57.4302 24 -55.5408 25 -55.5381 26 -57.4732 27 -55.4409 28 -55.5458 29 -55.5127 30 -55.3617 31 -57.4081 32 -57.4536 33 -55.3286 34 -54.1347 35 -54.0859 36 -55.4449 37 -53.8951 38 -54.1576 39 -55.5886 40 -54.1545 41 -54.3215 42 -55.2709 43 -54.2820 44 -54.1399 45 -57.3180 46 -55.3466 47 -55.4292 48 -57.3143 49 -55.2984 50 -55.4995 51 -55.2685 52 -55.2155 53 -56.9563 54 -57.5095 55 -55.3885 56 -54.2150 57 -54.3066 58 -55.7171 59 -54.1923 60 -54.2895 61 -55.9987 62 -54.4066 63 -54.5797 64 -55.4223 65 -54.6844 66 -54.5273 67 -57.2354 68 -55.4050 69 -55.4040 70 -57.2959 71 -55.2421 72 -55.3469 73 -55.3966 74 -55.3277 75 -57.3355 76 -57.1812 77 -55.3248 78 -54.1868 79 -54.2411 80 -55.7657 81 -54.1507 82 -54.2016 83 -56.4575 84 -55.0471 85 -55.0406 86 -56.0558 87 -55.1931 88 -54.6305 89 -57.8801 90 -55.6091 91 -55.6166 92 -57.7301 93 -55.4239 94 -55.4495 95 -55.4318 96 -55.4101 97 -57.3544 98 -57.3014 99 -55.4535 100 -54.5539 101 -54.4415 102 -55.8722 103 -54.3234 104 -54.5314 105 -55.4708 106 -53.7984 107 -53.8605 108 -53.6639 109 -53.9921 110 -54.0567 111 -70.2714 112 -70.6249 113 -70.9135 114 -70.8776 115 -70.6990 116 -70.5766 117 -70.6132 118 -70.7024 119 -71.1984 120 -70.8036 121 -77.2681 122 -75.8429 123 -75.8182 124 -75.9463 125 -76.0055 126 -76.8737 127 -76.1032 128 -76.1956 129 -76.1503 130 -76.1587 131 -77.3183 132 -76.0957 133 -75.9506 134 -75.5383 135 -75.7576 136 -77.1990 137 -75.8650 138 -76.0315 139 -76.0207 140 -75.8920 141 -77.1385 142 -76.7012 143 -76.4538 144 -76.0680 145 -75.9931 146 -37.9644 147 -38.1178 148 -37.6285 149 -37.6373 150 -37.7614 151 -37.7727 152 -37.4845 153 -37.5087 154 -37.7506 155 -37.6545 156 -38.4147 157 -38.2278 158 -37.2927 159 -37.4240 160 -36.9711 161 -37.2943 162 -37.3473 163 -37.4323 164 -37.5861 165 -37.4480 166 -38.2950 167 -38.1398 168 -37.2521 169 -37.7232 170 -37.4171 171 -37.4430 172 -37.6361 173 -37.7367 174 -38.0456 175 -37.8765 176 -38.1771 177 -38.2728 178 -37.2815 179 -37.6839 180 -37.3838 181 -37.2163 182 -37.8811 183 -38.1198 184 -38.1951 185 -37.7476 186 -38.3392 187 -38.3701 188 -37.7117 189 -37.7534 190 -37.6063 191 -37.8231 192 -36.8970 193 -37.0510 194 -37.3455 195 -37.5860 196 -39.8467 197 -36.8263 E-fermi : -0.3990 XC(G=0): -7.3469 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9934 2.00000 2 -22.6733 2.00000 3 -22.6647 2.00000 4 -22.6290 2.00000 5 -22.6279 2.00000 6 -22.5805 2.00000 7 -22.5634 2.00000 8 -22.5373 2.00000 9 -22.4725 2.00000 10 -22.4465 2.00000 11 -22.4078 2.00000 12 -22.4016 2.00000 13 -22.3582 2.00000 14 -22.2987 2.00000 15 -22.2255 2.00000 16 -22.1050 2.00000 17 -22.0914 2.00000 18 -21.9807 2.00000 19 -21.9364 2.00000 20 -21.8956 2.00000 21 -21.8901 2.00000 22 -21.8706 2.00000 23 -21.8023 2.00000 24 -21.7406 2.00000 25 -21.4900 2.00000 26 -20.2777 2.00000 27 -19.9533 2.00000 28 -19.8924 2.00000 29 -19.8776 2.00000 30 -19.7731 2.00000 31 -19.7367 2.00000 32 -19.7339 2.00000 33 -19.7041 2.00000 34 -19.6558 2.00000 35 -19.3827 2.00000 36 -18.1663 2.00000 37 -18.1084 2.00000 38 -17.9785 2.00000 39 -17.9386 2.00000 40 -17.7541 2.00000 41 -17.2851 2.00000 42 -17.1360 2.00000 43 -17.1172 2.00000 44 -16.9780 2.00000 45 -16.9059 2.00000 46 -16.8474 2.00000 47 -16.7688 2.00000 48 -16.6912 2.00000 49 -16.5927 2.00000 50 -16.4066 2.00000 51 -16.0233 2.00000 52 -15.9580 2.00000 53 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103 -11.0448 2.00000 104 -10.9976 2.00000 105 -10.9769 2.00000 106 -10.9014 2.00000 107 -10.8381 2.00000 108 -10.6915 2.00000 109 -10.6515 2.00000 110 -10.5723 2.00000 111 -10.5493 2.00000 112 -10.5302 2.00000 113 -10.4240 2.00000 114 -10.3808 2.00000 115 -10.3396 2.00000 116 -10.2716 2.00000 117 -10.2670 2.00000 118 -10.2056 2.00000 119 -10.1850 2.00000 120 -10.1064 2.00000 121 -10.0562 2.00000 122 -10.0084 2.00000 123 -9.9219 2.00000 124 -9.8011 2.00000 125 -9.7147 2.00000 126 -9.5729 2.00000 127 -9.4728 2.00000 128 -9.4194 2.00000 129 -9.3305 2.00000 130 -9.2203 2.00000 131 -9.1769 2.00000 132 -9.1177 2.00000 133 -9.0972 2.00000 134 -9.0437 2.00000 135 -8.9514 2.00000 136 -8.8614 2.00000 137 -8.8191 2.00000 138 -8.8038 2.00000 139 -8.7896 2.00000 140 -8.7080 2.00000 141 -8.6978 2.00000 142 -8.4667 2.00000 143 -8.4035 2.00000 144 -8.3520 2.00000 145 -8.2850 2.00000 146 -8.1420 2.00000 147 -8.1069 2.00000 148 -8.0836 2.00000 149 -8.0133 2.00000 150 -7.9062 2.00000 151 -7.8630 2.00000 152 -7.8446 2.00000 153 -7.7977 2.00000 154 -7.7885 2.00000 155 -7.7136 2.00000 156 -7.6718 2.00000 157 -7.6271 2.00000 158 -7.5741 2.00000 159 -7.5276 2.00000 160 -7.4268 2.00000 161 -7.3914 2.00000 162 -7.3448 2.00000 163 -7.2989 2.00000 164 -7.2162 2.00000 165 -7.1946 2.00000 166 -7.1585 2.00000 167 -7.1418 2.00000 168 -7.1218 2.00000 169 -7.1176 2.00000 170 -7.1014 2.00000 171 -7.0556 2.00000 172 -7.0337 2.00000 173 -7.0218 2.00000 174 -7.0059 2.00000 175 -6.9640 2.00000 176 -6.9365 2.00000 177 -6.9144 2.00000 178 -6.8894 2.00000 179 -6.8554 2.00000 180 -6.8230 2.00000 181 -6.8147 2.00000 182 -6.7957 2.00000 183 -6.7487 2.00000 184 -6.7422 2.00000 185 -6.6907 2.00000 186 -6.6856 2.00000 187 -6.6601 2.00000 188 -6.6372 2.00000 189 -6.5896 2.00000 190 -6.5728 2.00000 191 -6.5246 2.00000 192 -6.4780 2.00000 193 -6.4600 2.00000 194 -6.4390 2.00000 195 -6.3989 2.00000 196 -6.3812 2.00000 197 -6.3778 2.00000 198 -6.3551 2.00000 199 -6.3358 2.00000 200 -6.2944 2.00000 201 -6.2696 2.00000 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0.003 -0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3725.34260 114.86595 -2961.88503 -195.24724 2263.66913 1123.65061 Hartree 6055.62891 9695.43849 6535.78571 -316.62425 1155.66175 207.34381 E(xc) -2772.38429 -2774.46918 -2772.16677 0.97935 5.80201 4.91104 Local -10958.90134-18534.21750-12262.23183 538.50655 -3347.67668 -1251.12190 n-local -1260.10161 -1258.61519 -1257.80474 -8.15914 0.03268 -5.24625 augment 137.09447 139.37360 140.81560 -0.36730 2.25986 0.24940 Kinetic 11608.20449 11705.55746 11662.58335 -16.88594 -81.13928 -75.36028 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- 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=-0.1773037E+01[-0.177E+01,-0.177E+01] d Ewald =-0.1773037E+01 0.709E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2461559E-03 (-0.8957428E-02) number of electron 691.9999992 magnetization augmentation part 29.5090564 magnetization free energy = -0.142861704909E+04 energy without entropy= -0.142866566267E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 2) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1563633E-03 (-0.1970656E-03) number of electron 691.9999993 magnetization augmentation part 29.5087467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9496 0.9496 free energy = -0.142861720545E+04 energy without entropy= -0.142866582590E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 3) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) : 0.1148017E-04 (-0.5062758E-05) number of electron 691.9999993 magnetization augmentation part 29.5088184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4769 0.9870 1.9667 free energy = -0.142861719397E+04 energy without entropy= -0.142866580425E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.1129956E-07 (-0.2812624E-05) number of electron 691.9999993 magnetization augmentation part 29.5088184 magnetization free energy = -0.142861719396E+04 energy without entropy= -0.142866577827E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1524 2 -55.2447 3 -55.2619 4 -57.1737 5 -55.1061 6 -55.3100 7 -55.3262 8 -55.2111 9 -57.2470 10 -57.2686 11 -55.3579 12 -54.4433 13 -54.3248 14 -55.8755 15 -54.3773 16 -54.4946 17 -55.6856 18 -54.2657 19 -54.3617 20 -55.4096 21 -54.4167 22 -54.2551 23 -57.4304 24 -55.5408 25 -55.5383 26 -57.4735 27 -55.4410 28 -55.5459 29 -55.5132 30 -55.3620 31 -57.4079 32 -57.4536 33 -55.3276 34 -54.1339 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Kinetic 11608.16841 11705.57491 11662.68378 -16.89454 -81.15152 -75.39024 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9907004 -16.2184235 -19.0645675 2.1758440 -1.3602908 4.3879631 in kB -13.0376178 -10.5773987 -12.4336086 1.4190510 -0.8871601 2.8617599 external PRESSURE = -12.0162083 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.538092910 0.000000000 0.000000000 0.073865648 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 13.538092910 13.470739210 13.470739210 0.073865648 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) 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7.01456 -0.003269 0.002794 0.004333 5.88181 12.38043 7.05006 -0.007539 0.002941 0.004145 6.46273 0.03655 7.62969 0.003294 0.003039 0.000104 5.65276 1.04443 8.15609 0.002018 -0.005823 0.007558 4.25987 0.95130 8.07810 0.002964 -0.004103 -0.003126 3.68589 13.30264 7.50318 -0.000335 -0.003352 0.001061 7.21177 2.06566 9.85138 -0.005680 0.002181 -0.000829 7.33241 3.43543 10.42135 0.001097 -0.003474 0.002951 6.37433 4.25111 9.81127 -0.000868 -0.004513 -0.002699 5.68240 3.45377 8.77658 -0.000930 -0.005097 -0.008983 6.17698 5.58385 10.15859 0.000655 0.004346 0.000382 7.05526 6.06484 11.12113 -0.001678 0.008300 -0.000825 8.03161 5.25633 11.70861 -0.005022 0.007292 -0.002504 8.19525 3.91048 11.40255 0.002066 -0.004559 0.001389 8.89036 6.10951 12.55664 0.001743 0.004292 0.009677 7.25540 7.45886 11.59815 0.002849 0.006017 0.002968 9.31928 8.56573 12.54501 0.006573 0.003170 -0.006702 10.31871 8.50569 0.05199 0.001926 0.009565 -0.001771 11.31199 9.47552 0.08330 -0.009841 -0.001880 0.002963 11.28728 10.52854 12.64328 0.004451 0.001390 -0.002195 10.25634 10.63375 11.71020 -0.001121 -0.004132 -0.003949 9.27415 9.65026 11.65394 0.002948 0.001801 -0.000063 12.64379 11.96866 0.42356 0.003069 0.001875 -0.008086 0.44589 12.09699 0.79807 -0.004202 0.000811 0.008792 0.76543 12.49545 2.10184 0.001793 0.000109 0.007889 13.27383 12.79861 2.99433 0.001906 -0.000652 0.003660 11.93951 12.77769 2.56453 -0.000607 -0.001243 -0.002804 11.61909 12.34879 1.29290 0.009940 -0.006355 -0.009495 12.61667 12.31904 5.28791 0.002547 0.000911 -0.007312 12.67743 13.02970 6.57023 0.000971 0.002789 -0.004043 0.19840 0.47320 6.50655 0.004995 0.010021 -0.008152 0.68019 0.52533 5.08130 0.003845 -0.006521 -0.003725 0.61998 1.16196 7.64138 0.002025 0.000542 0.000394 13.38485 0.96213 8.78907 0.008661 0.002094 0.004499 12.21824 0.20277 8.76322 0.007202 0.004162 0.010060 11.85213 12.89169 7.67424 0.001657 -0.001431 -0.004012 11.52101 0.31211 10.05648 -0.006588 -0.001940 0.006594 0.04696 1.48920 10.20357 -0.008699 -0.003793 -0.006386 11.98372 1.47666 12.21648 -0.011782 -0.001438 0.010319 10.63211 1.48933 12.60952 -0.006500 0.005275 0.001018 10.26037 1.93567 0.40589 -0.004060 0.008325 0.016368 11.22761 2.40200 1.29812 -0.003200 -0.000689 -0.004818 12.57521 2.36613 0.93072 -0.007800 -0.000755 -0.006899 12.95406 1.89512 13.14706 0.001312 -0.000119 -0.014456 9.82554 3.39393 3.05720 -0.002690 0.002266 0.003845 8.87348 4.03585 2.25759 -0.006502 0.000383 0.003220 7.80664 4.71507 2.85395 0.002104 -0.001388 -0.011600 7.68050 4.75692 4.24086 -0.001639 -0.003372 -0.004522 8.62806 4.09776 5.03712 0.006093 -0.002976 -0.004005 9.68939 3.41622 4.45394 -0.005013 0.000839 -0.001047 5.44235 5.37634 5.40506 0.000949 -0.002033 -0.002748 5.16111 6.51697 6.35136 -0.005234 -0.003301 0.000362 6.26976 7.37204 6.34709 0.003299 -0.005539 -0.009758 7.22002 6.88378 5.32478 -0.007902 -0.002922 0.001748 6.41090 8.45276 7.21403 0.000819 0.000987 0.003454 5.33723 8.65853 8.06830 0.005413 0.004995 -0.003742 4.18438 7.87191 8.02470 -0.004803 0.009592 0.006463 4.06416 6.76808 7.17684 -0.004736 -0.003727 -0.003698 3.17973 8.49567 8.93363 -0.011616 -0.005282 0.007057 5.13534 9.75961 9.03957 -0.010707 0.006859 0.010524 3.06803 10.78585 10.00697 -0.003998 -0.002349 -0.006573 1.70384 10.93700 9.73396 -0.003601 0.008050 0.000189 1.03092 12.10370 10.08810 0.004281 0.016912 0.000877 1.73139 13.18437 10.63304 -0.010861 0.010994 -0.000026 3.06233 12.99147 11.01866 -0.005544 -0.006752 -0.008240 3.72324 11.79699 10.73172 -0.001887 -0.007933 -0.005166 1.50412 3.63192 10.04039 -0.009094 0.010473 -0.003723 0.10087 3.06454 10.20325 -0.008416 -0.002922 -0.002111 12.64041 3.59435 9.21877 0.004220 -0.002962 0.001776 13.03398 4.30897 8.13869 0.002141 0.002719 -0.008171 0.90431 4.52919 7.85422 0.007005 0.002781 0.007134 1.86386 4.17835 8.74065 0.003709 -0.011211 -0.002499 11.14438 5.87602 7.93518 -0.002981 -0.001375 -0.001083 10.92814 6.99956 7.01810 0.001356 -0.003412 0.007731 11.57061 6.71559 5.80423 0.003298 -0.006850 0.004200 12.36206 5.47276 5.99037 0.001974 -0.005283 0.001973 11.43940 7.54053 4.68946 0.000665 -0.003334 0.002989 10.67890 8.68525 4.90640 0.002175 -0.005820 -0.000558 10.15511 9.01483 6.15857 -0.001619 -0.003508 0.001298 10.23757 8.17826 7.25931 -0.000066 -0.005230 0.006965 9.37180 10.25934 6.03468 0.002246 -0.003018 0.005295 10.14547 9.66972 3.92880 -0.001269 0.002423 -0.001715 8.65625 11.69408 4.15272 -0.000512 -0.000080 -0.001697 7.86101 11.57940 3.00851 -0.010718 0.007036 -0.004014 7.06769 12.65029 2.59495 0.000406 0.009196 0.003804 7.07304 0.36827 3.33955 0.001596 -0.000339 0.002908 7.91232 0.49566 4.45219 -0.000058 -0.000889 -0.002023 8.70471 12.90589 4.85402 -0.001768 0.000456 0.002499 5.61904 1.72562 1.94635 0.004115 -0.001277 -0.001680 4.43172 2.45421 2.05919 0.001125 0.001377 0.003367 3.78247 2.86523 0.89818 -0.002469 -0.000196 -0.003580 4.29822 2.54343 13.10970 -0.004092 0.001175 -0.002983 5.48207 1.81123 13.02107 -0.007102 -0.000712 -0.001963 6.16211 1.40917 0.69914 0.003197 -0.003708 0.005692 12.13062 6.87943 10.96498 0.006543 -0.004299 0.003334 3.40689 8.49303 1.83898 -0.000451 0.003824 0.004942 6.21414 2.15319 8.84497 -0.001758 -0.008413 0.000268 8.45690 7.44766 12.35141 0.005959 0.006753 0.000938 13.45408 13.01127 4.39350 0.001269 0.004339 0.000500 12.34521 1.05559 10.90176 0.011847 0.008791 -0.004894 6.75443 5.63246 4.90016 0.005903 -0.000139 -0.004903 3.77719 9.66467 9.47203 -0.002410 0.002316 -0.003354 12.11214 5.04186 7.33848 -0.002751 0.007693 0.005102 9.35107 10.57620 4.67293 0.004596 0.002556 -0.001147 3.81023 11.10882 6.71347 0.005793 0.002677 0.005116 12.24593 4.86470 12.12497 0.009434 0.000773 0.006416 12.60639 8.97389 10.07359 0.007936 0.000930 0.006627 3.10273 6.24817 2.45596 -0.002925 -0.008833 -0.003156 3.32991 10.49088 0.60482 0.000125 -0.000382 -0.006219 12.31799 11.47117 12.63913 0.007701 0.007321 0.001519 7.79618 1.05112 10.19031 -0.002626 -0.002292 0.003080 4.82314 3.82941 7.99048 0.007211 0.006946 0.001102 9.81025 5.74733 13.27257 0.001395 -0.002310 0.001221 6.54770 8.43112 11.38103 0.008728 0.003559 -0.001993 10.97415 2.78089 2.60898 0.007699 -0.004085 -0.009001 11.99600 11.29292 5.04399 0.000554 -0.000023 0.004007 1.51348 1.25733 4.57937 -0.001968 -0.004032 0.005625 10.40964 13.32231 10.30393 -0.008279 -0.000583 -0.001275 2.27649 3.69309 11.00341 0.018714 -0.003439 0.002042 1.22801 1.00141 10.84432 0.003634 -0.014489 0.002761 4.74670 4.42534 5.11530 -0.006946 -0.003251 -0.003797 8.22012 7.44168 4.89450 -0.001703 0.001791 -0.003376 2.04179 8.09347 9.14694 0.000554 -0.007285 -0.004886 5.94526 10.60257 9.37831 -0.006791 -0.000806 0.000779 6.24686 1.44105 3.14596 0.004687 0.002519 0.003166 10.59721 5.67104 9.01747 -0.003204 -0.009948 -0.004357 13.11040 4.90976 5.21096 -0.004260 0.000821 -0.007945 8.80931 10.87256 6.93868 0.002402 -0.000181 0.001594 10.29087 9.69314 2.72147 -0.000459 -0.002954 -0.000677 1.35932 9.90658 11.91641 0.001601 -0.001262 -0.004656 1.04796 5.26750 0.48361 -0.001343 -0.002259 0.001707 5.24658 10.35612 2.40594 0.005720 -0.001582 0.002582 5.41873 11.62019 4.53713 -0.002774 0.003630 0.002763 2.23472 9.23137 6.19300 -0.000909 0.008604 -0.000395 2.07744 7.95521 4.06497 0.001137 0.000805 -0.000803 6.52566 11.57424 6.70442 -0.008196 0.010458 0.002590 7.54604 0.08963 7.72293 0.005384 0.007404 0.001058 3.63488 1.73135 8.50677 0.008119 -0.000101 -0.000298 2.60802 13.16035 7.49504 0.008252 0.000293 -0.002608 5.41891 6.20616 9.68538 0.003080 -0.003621 -0.001211 8.97148 3.29970 11.86339 0.002482 -0.001001 0.005061 10.33510 7.69692 0.77447 0.001974 0.005853 0.001528 12.08422 9.43083 0.84987 -0.002732 0.000529 -0.001523 10.21789 11.48310 11.03059 0.003019 -0.009383 -0.003351 8.47484 9.73860 10.91909 0.005692 -0.000490 -0.005963 1.24292 11.83420 0.10229 -0.006140 0.003443 0.003734 1.80808 12.52644 2.41931 0.002936 -0.000905 0.007373 11.14198 13.07234 3.24610 0.005632 0.001306 0.002985 10.57891 12.28026 0.97708 0.010478 0.003838 -0.004496 1.48836 1.81927 7.61241 -0.013634 -0.008848 -0.002099 10.98788 12.22627 7.70440 -0.012989 -0.001638 0.000245 9.86792 1.11503 11.93081 0.002390 0.002200 -0.004610 9.21034 1.89665 0.69596 0.012541 -0.001565 -0.004271 13.33120 2.68499 1.65066 -0.010479 -0.006735 -0.006459 0.47575 1.85568 12.89897 -0.001065 -0.002544 -0.006783 9.00085 4.07156 1.17854 -0.007528 0.005163 0.014097 7.08580 5.24820 2.23221 0.000762 -0.001225 -0.004755 8.53964 4.14394 6.12517 0.004109 -0.000669 -0.006065 10.44198 2.91278 5.06319 -0.007720 0.006767 -0.002030 7.28381 9.10542 7.22694 -0.001448 -0.002268 -0.003226 3.17019 6.14866 7.15504 -0.002483 -0.001564 -0.000093 1.13110 10.13663 9.27257 0.002643 -0.004539 0.004665 13.49977 12.12502 9.92381 0.006162 0.003215 0.004065 3.58974 0.32447 11.53339 -0.002383 -0.002500 0.001221 4.76437 11.68212 11.01992 0.004724 -0.005474 0.006943 13.31279 3.36853 11.21409 0.009799 -0.004434 -0.011049 11.58464 3.42926 9.42726 -0.014444 0.000105 0.005924 1.17546 5.01010 6.91415 -0.007081 -0.001652 -0.007221 2.91637 4.38959 8.55730 0.011101 -0.000430 -0.009258 11.86994 7.29168 3.71895 0.001333 0.000815 0.000123 9.78401 8.41976 8.22102 0.004903 -0.000154 0.000706 7.83812 10.63907 2.45811 -0.004022 0.003272 0.000487 6.41148 12.53486 1.73339 0.006867 -0.002066 0.002545 7.89777 1.43376 5.00364 0.005989 -0.005148 -0.001595 9.33577 13.00038 5.73555 -0.001222 0.001162 0.002612 4.05083 2.70271 3.05074 0.002416 0.005698 0.003481 2.86477 3.44943 0.98142 -0.003887 0.003355 0.003395 5.89468 1.53396 12.05059 -0.008179 -0.000540 0.002054 7.09895 0.86007 0.61590 0.004308 -0.004398 -0.000309 11.34934 6.62473 10.35201 -0.003260 -0.002116 0.003543 3.77287 2.86730 12.21324 -0.005417 -0.000153 -0.001205 ----------------------------------------------------------------------------------- total drift: -0.020239 -0.021062 0.064101 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6171939608 eV energy without entropy= -1428.6657782683 energy(sigma->0) = -1428.63338873 d Force = 0.3480789E-03[ 0.250E-03, 0.446E-03] d Energy = 0.3901690E-03-0.421E-04 d Force =-0.9940540E+00[-0.994E+00,-0.994E+00] d Ewald =-0.9940553E+00 0.127E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000390 1 .order -0.000348 -0.000446 -0.000250 (g-gl).g = 0.142E-02 g.g = 0.178E-02 gl.gl = 0.213E-02 g(Force) = 0.178E-02 g(Stress)= 0.000E+00 ortho = 0.580E-04 gamma = 0.66599 trial = 0.24511 opt step = 0.35446 (harmonic = 0.55856) maximal distance =0.00133229 next E = -1428.617254 (d E = -0.00045) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 8.6 % volume of typ 2: 0.7 % volume of typ 3: 1.7 % volume of typ 4: 0.3 % total charge # of ion s p d tot ------------------------------------------ 1 0.697 1.453 0.093 2.243 2 0.700 1.506 0.037 2.243 3 0.699 1.497 0.037 2.233 4 0.696 1.442 0.092 2.230 5 0.698 1.491 0.033 2.222 6 0.699 1.507 0.038 2.244 7 0.699 1.506 0.037 2.243 8 0.696 1.489 0.033 2.218 9 0.697 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 2.233 14 0.689 1.455 0.057 2.200 15 0.695 1.510 0.032 2.238 16 0.696 1.499 0.033 2.228 17 0.688 1.459 0.055 2.201 18 0.696 1.504 0.032 2.232 19 0.695 1.494 0.032 2.222 20 0.683 1.488 0.046 2.218 21 0.697 1.502 0.033 2.232 22 0.699 1.513 0.033 2.245 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 1.451 0.092 2.240 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 1.492 0.033 2.221 31 0.698 1.448 0.091 2.237 32 0.696 1.443 0.090 2.230 33 0.682 1.480 0.046 2.208 34 0.697 1.502 0.033 2.231 35 0.697 1.509 0.033 2.238 36 0.689 1.453 0.054 2.196 37 0.698 1.506 0.032 2.236 38 0.694 1.496 0.032 2.222 39 0.689 1.450 0.055 2.194 40 0.694 1.499 0.031 2.224 41 0.694 1.488 0.032 2.215 42 0.681 1.484 0.046 2.212 43 0.699 1.500 0.033 2.232 44 0.698 1.512 0.033 2.242 45 0.700 1.455 0.092 2.247 46 0.701 1.520 0.039 2.260 47 0.697 1.497 0.037 2.231 48 0.695 1.433 0.090 2.218 49 0.694 1.490 0.033 2.217 50 0.698 1.493 0.037 2.228 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 1.364 0.059 2.079 55 0.680 1.471 0.045 2.196 56 0.695 1.496 0.032 2.222 57 0.693 1.506 0.032 2.231 58 0.686 1.450 0.054 2.190 59 0.695 1.500 0.032 2.227 60 0.694 1.493 0.032 2.219 61 0.686 1.446 0.055 2.188 62 0.693 1.504 0.031 2.228 63 0.697 1.487 0.033 2.216 64 0.680 1.482 0.046 2.208 65 0.696 1.492 0.033 2.221 66 0.694 1.504 0.032 2.229 67 0.696 1.432 0.090 2.217 68 0.697 1.492 0.036 2.226 69 0.700 1.508 0.038 2.246 70 0.700 1.452 0.092 2.244 71 0.697 1.494 0.033 2.224 72 0.702 1.511 0.038 2.251 73 0.698 1.505 0.037 2.240 74 0.695 1.483 0.032 2.210 75 0.695 1.436 0.089 2.220 76 0.697 1.443 0.091 2.231 77 0.681 1.477 0.045 2.203 78 0.696 1.502 0.033 2.231 79 0.694 1.509 0.033 2.236 80 0.685 1.443 0.053 2.181 81 0.695 1.501 0.032 2.227 82 0.695 1.490 0.032 2.217 83 0.703 1.435 0.076 2.214 84 0.674 1.493 0.031 2.198 85 0.696 1.477 0.031 2.204 86 0.683 1.483 0.047 2.212 87 0.702 1.480 0.033 2.215 88 0.704 1.502 0.031 2.237 89 0.700 1.444 0.090 2.233 90 0.700 1.518 0.038 2.256 91 0.697 1.505 0.037 2.239 92 0.698 1.435 0.090 2.223 93 0.695 1.487 0.033 2.214 94 0.701 1.501 0.037 2.239 95 0.703 1.513 0.038 2.254 96 0.697 1.496 0.033 2.226 97 0.698 1.450 0.091 2.239 98 0.699 1.443 0.092 2.233 99 0.682 1.492 0.047 2.221 100 0.695 1.493 0.033 2.220 101 0.691 1.505 0.032 2.228 102 0.687 1.454 0.057 2.198 103 0.697 1.510 0.032 2.239 104 0.696 1.500 0.033 2.230 105 0.688 1.452 0.055 2.195 106 0.697 1.502 0.032 2.230 107 0.696 1.487 0.033 2.216 108 0.696 1.498 0.033 2.226 109 0.695 1.491 0.033 2.220 110 0.693 1.508 0.032 2.234 111 0.973 2.267 0.027 3.267 112 0.967 2.230 0.032 3.228 113 0.966 2.235 0.032 3.234 114 0.965 2.225 0.031 3.222 115 0.966 2.231 0.032 3.229 116 0.960 2.217 0.030 3.207 117 0.965 2.233 0.032 3.229 118 0.964 2.219 0.031 3.213 119 0.966 2.227 0.031 3.224 120 0.966 2.243 0.033 3.242 121 1.244 2.932 0.022 4.198 122 1.277 2.879 0.023 4.180 123 1.276 2.877 0.023 4.176 124 1.279 2.871 0.024 4.174 125 1.278 2.875 0.024 4.177 126 1.248 2.912 0.021 4.181 127 1.281 2.869 0.025 4.175 128 1.278 2.882 0.024 4.184 129 1.280 2.877 0.024 4.181 130 1.279 2.874 0.024 4.176 131 1.245 2.922 0.021 4.188 132 1.276 2.887 0.023 4.186 133 1.280 2.869 0.024 4.173 134 1.277 2.885 0.023 4.185 135 1.278 2.867 0.022 4.167 136 1.250 2.902 0.019 4.171 137 1.281 2.870 0.025 4.176 138 1.276 2.886 0.023 4.185 139 1.276 2.879 0.023 4.178 140 1.281 2.875 0.024 4.180 141 1.247 2.926 0.022 4.195 142 1.273 2.889 0.023 4.185 143 1.281 2.870 0.024 4.175 144 1.276 2.879 0.023 4.178 145 1.280 2.880 0.024 4.184 146 0.162 0.002 0.000 0.165 147 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 0.166 151 0.165 0.002 0.000 0.167 152 0.164 0.002 0.000 0.166 153 0.164 0.002 0.000 0.166 154 0.165 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 0.166 191 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 126.35 257.74 6.08 390.17 total amount of memory used by VASP MPI-rank0 226971. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25574. kBytes fftplans : 24743. kBytes grid : 63739. kBytes one-center: 605. kBytes wavefun : 82310. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6064.008 User time (sec): 4596.783 System time (sec): 1467.225 Elapsed time (sec): 6111.036 Maximum memory used (kb): 601004. Average memory used (kb): N/A Minor page faults: 972550 Major page faults: 0 Voluntary context switches: 102733